# ATOMDATA Id name resName chainID x=3 type neighbors=4 charge # Box 14.199 0 0 0 14.199 0 0 0 14.199 1 NA SLES 1 8.8536 11.6216 5.1044 NA 0 0 0 0 1 2 S SLES 1 6.8086 8.7147 5.9519 SL 3 4 5 6 1.33 3 OS1 SLES 1 7.6774 9.6177 7.0641 OSL 2 7 0 0 -0.28 4 OS2 SLES 1 5.9054 9.6361 5.2941 O2L 2 0 0 0 -0.65 5 OS3 SLES 1 7.7756 8.2093 5 O2L 2 0 0 0 -0.65 6 OS4 SLES 1 6.0573 7.6106 6.5273 O2L 2 0 0 0 -0.65 7 C2 SLES 1 7.3282 9.2021 8.4518 CC32A 3 8 9 10 -0.11 8 H2A SLES 1 6.2178 9.2763 8.621 HCA2 7 0 0 0 0.09 9 H2B SLES 1 7.6482 8.133 8.5957 HCA2 7 0 0 0 0.09 10 C1 SLES 1 8.0977 10.1424 9.4959 CC32A 7 11 12 13 -0.01 11 H1B SLES 1 7.8501 11.2106 9.2979 HCA2 10 0 0 0 0.09 12 H1A SLES 1 9.199 10.0033 9.3916 HCA2 10 0 0 0 0.09 13 O1 SLES 1 7.8467 10.0035 10.9435 OC30A 10 14 0 0 -0.34 14 C2 SLES 1 7.2308 8.7724 11.3767 CC32A 13 15 16 17 -0.01 15 H2A SLES 1 6.2661 8.7996 10.8332 HCA2 14 0 0 0 0.09 16 H2B SLES 1 7.8837 8.0007 10.9102 HCA2 14 0 0 0 0.09 17 C1 SLES 1 6.9747 8.4076 12.8729 CC32A 14 18 19 20 -0.01 18 H1B SLES 1 5.9645 8.7585 13.1769 HCA2 17 0 0 0 0.09 19 H1A SLES 1 7.0195 7.3067 12.9939 HCA2 17 0 0 0 0.09 20 O1 SLES 1 7.7714 8.9429 13.9781 OC30A 17 21 0 0 -0.34 21 C1 SLES 1 7.8871 8.0556 15.15 CTL2 20 22 23 24 -0.18 22 H11 SLES 1 7.169 7.2284 15.0046 HAL2 21 0 0 0 0.09 23 H12 SLES 1 8.916 7.6603 15.0222 HAL2 21 0 0 0 0.09 24 C2 SLES 1 7.7199 8.6535 16.6029 CTL2 21 25 26 27 -0.18 25 H21 SLES 1 7.4833 9.7383 16.5257 HAL2 24 0 0 0 0.09 26 H22 SLES 1 8.6832 8.5511 17.1489 HAL2 24 0 0 0 0.09 27 C3 SLES 1 6.5603 7.9224 17.4392 CTL2 24 28 29 30 -0.18 28 H31 SLES 1 5.6644 8.5819 17.4671 HAL2 27 0 0 0 0.09 29 H32 SLES 1 6.2764 6.9853 16.9201 HAL2 27 0 0 0 0.09 30 C4 SLES 1 6.9911 7.5773 18.9249 CTL2 27 31 32 33 -0.18 31 H41 SLES 1 6.5412 8.3237 19.6124 HAL2 30 0 0 0 0.09 32 H42 SLES 1 8.0963 7.6544 19.0117 HAL2 30 0 0 0 0.09 33 C5 SLES 1 6.5369 6.1149 19.3723 CTL2 30 34 35 36 -0.18 34 H51 SLES 1 5.7382 5.7569 18.6858 HAL2 33 0 0 0 0.09 35 H52 SLES 1 7.404 5.4217 19.2794 HAL2 33 0 0 0 0.09 36 C6 SLES 1 5.9977 6.0654 20.8515 CTL2 33 37 38 39 -0.18 37 H61 SLES 1 5 6.5575 20.8906 HAL2 36 0 0 0 0.09 38 H62 SLES 1 5.8667 5 21.1536 HAL2 36 0 0 0 0.09 39 C7 SLES 1 6.9524 6.7681 21.8678 CTL2 36 40 41 42 -0.18 40 H71 SLES 1 6.7767 7.8661 21.831 HAL2 39 0 0 0 0.09 41 H72 SLES 1 8.007 6.5788 21.5672 HAL2 39 0 0 0 0.09 42 C8 SLES 1 6.7452 6.2738 23.3211 CTL2 39 43 44 45 -0.18 43 H81 SLES 1 5.6542 6.2507 23.5459 HAL2 42 0 0 0 0.09 44 H82 SLES 1 7.1373 5.2352 23.4116 HAL2 42 0 0 0 0.09 45 C9 SLES 1 7.4571 7.176 24.3602 CTL2 42 46 47 48 -0.18 46 H91 SLES 1 7.086 8.2202 24.2491 HAL2 45 0 0 0 0.09 47 H92 SLES 1 8.5507 7.1762 24.1518 HAL2 45 0 0 0 0.09 48 C10 SLES 1 7.2208 6.7092 25.8161 CTL2 45 49 50 51 -0.18 49 H10 SLES 1 6.1283 6.7313 26.0323 HAL2 48 0 0 0 0.09 50 H10 SLES 1 7.5713 5.6576 25.9222 HAL2 48 0 0 0 0.09 51 C11 SLES 1 7.9602 7.5968 26.8521 CTL2 48 52 53 54 -0.18 52 H11 SLES 1 7.6013 8.6462 26.7466 HAL2 51 0 0 0 0.09 53 H11 SLES 1 9.0499 7.586 26.6209 HAL2 51 0 0 0 0.09 54 C12 SLES 1 7.7565 7.1444 28.3212 CTL3 51 55 56 57 -0.27 55 H12 SLES 1 7.2902 7.9606 28.9159 HAL3 54 0 0 0 0.09 56 H12 SLES 1 8.7336 6.8825 28.784 HAL3 54 0 0 0 0.09 57 H12 SLES 1 7.0942 6.2524 28.3633 HAL3 54 0 0 0 0.09 58 NA SLES 1 8.8536 16.6216 5.1044 NA 0 0 0 0 1 59 S SLES 1 6.8086 13.7147 5.9519 SL 60 61 62 63 1.33 60 OS1 SLES 1 7.6774 14.6177 7.0641 OSL 59 64 0 0 -0.28 61 OS2 SLES 1 5.9054 14.6361 5.2941 O2L 59 0 0 0 -0.65 62 OS3 SLES 1 7.7756 13.2093 5 O2L 59 0 0 0 -0.65 63 OS4 SLES 1 6.0573 12.6106 6.5273 O2L 59 0 0 0 -0.65 64 C2 SLES 1 7.3282 14.2021 8.4518 CC32A 60 65 66 67 -0.11 65 H2A SLES 1 6.2178 14.2763 8.621 HCA2 64 0 0 0 0.09 66 H2B SLES 1 7.6482 13.133 8.5957 HCA2 64 0 0 0 0.09 67 C1 SLES 1 8.0977 15.1424 9.4959 CC32A 64 68 69 70 -0.01 68 H1B SLES 1 7.8501 16.2106 9.2979 HCA2 67 0 0 0 0.09 69 H1A SLES 1 9.199 15.0033 9.3916 HCA2 67 0 0 0 0.09 70 O1 SLES 1 7.8467 15.0035 10.9435 OC30A 67 71 0 0 -0.34 71 C2 SLES 1 7.2308 13.7724 11.3767 CC32A 70 72 73 74 -0.01 72 H2A SLES 1 6.2661 13.7996 10.8332 HCA2 71 0 0 0 0.09 73 H2B SLES 1 7.8837 13.0007 10.9102 HCA2 71 0 0 0 0.09 74 C1 SLES 1 6.9747 13.4076 12.8729 CC32A 71 75 76 77 -0.01 75 H1B SLES 1 5.9645 13.7585 13.1769 HCA2 74 0 0 0 0.09 76 H1A SLES 1 7.0195 12.3067 12.9939 HCA2 74 0 0 0 0.09 77 O1 SLES 1 7.7714 13.9429 13.9781 OC30A 74 78 0 0 -0.34 78 C1 SLES 1 7.8871 13.0556 15.15 CTL2 77 79 80 81 -0.18 79 H11 SLES 1 7.169 12.2284 15.0046 HAL2 78 0 0 0 0.09 80 H12 SLES 1 8.916 12.6603 15.0222 HAL2 78 0 0 0 0.09 81 C2 SLES 1 7.7199 13.6535 16.6029 CTL2 78 82 83 84 -0.18 82 H21 SLES 1 7.4833 14.7383 16.5257 HAL2 81 0 0 0 0.09 83 H22 SLES 1 8.6832 13.5511 17.1489 HAL2 81 0 0 0 0.09 84 C3 SLES 1 6.5603 12.9224 17.4392 CTL2 81 85 86 87 -0.18 85 H31 SLES 1 5.6644 13.5819 17.4671 HAL2 84 0 0 0 0.09 86 H32 SLES 1 6.2764 11.9853 16.9201 HAL2 84 0 0 0 0.09 87 C4 SLES 1 6.9911 12.5773 18.9249 CTL2 84 88 89 90 -0.18 88 H41 SLES 1 6.5412 13.3237 19.6124 HAL2 87 0 0 0 0.09 89 H42 SLES 1 8.0963 12.6544 19.0117 HAL2 87 0 0 0 0.09 90 C5 SLES 1 6.5369 11.1149 19.3723 CTL2 87 91 92 93 -0.18 91 H51 SLES 1 5.7382 10.7569 18.6858 HAL2 90 0 0 0 0.09 92 H52 SLES 1 7.404 10.4217 19.2794 HAL2 90 0 0 0 0.09 93 C6 SLES 1 5.9977 11.0654 20.8515 CTL2 90 94 95 96 -0.18 94 H61 SLES 1 5 11.5575 20.8906 HAL2 93 0 0 0 0.09 95 H62 SLES 1 5.8667 10 21.1536 HAL2 93 0 0 0 0.09 96 C7 SLES 1 6.9524 11.7681 21.8678 CTL2 93 97 98 99 -0.18 97 H71 SLES 1 6.7767 12.8661 21.831 HAL2 96 0 0 0 0.09 98 H72 SLES 1 8.007 11.5788 21.5672 HAL2 96 0 0 0 0.09 99 C8 SLES 1 6.7452 11.2738 23.3211 CTL2 96 100 101 102 -0.18 100 H81 SLES 1 5.6542 11.2507 23.5459 HAL2 99 0 0 0 0.09 101 H82 SLES 1 7.1373 10.2352 23.4116 HAL2 99 0 0 0 0.09 102 C9 SLES 1 7.4571 12.176 24.3602 CTL2 99 103 104 105 -0.18 103 H91 SLES 1 7.086 13.2202 24.2491 HAL2 102 0 0 0 0.09 104 H92 SLES 1 8.5507 12.1762 24.1518 HAL2 102 0 0 0 0.09 105 C10 SLES 1 7.2208 11.7092 25.8161 CTL2 102 106 107 108 -0.18 106 H10 SLES 1 6.1283 11.7313 26.0323 HAL2 105 0 0 0 0.09 107 H10 SLES 1 7.5713 10.6576 25.9222 HAL2 105 0 0 0 0.09 108 C11 SLES 1 7.9602 12.5968 26.8521 CTL2 105 109 110 111 -0.18 109 H11 SLES 1 7.6013 13.6462 26.7466 HAL2 108 0 0 0 0.09 110 H11 SLES 1 9.0499 12.586 26.6209 HAL2 108 0 0 0 0.09 111 C12 SLES 1 7.7565 12.1444 28.3212 CTL3 108 112 113 114 -0.27 112 H12 SLES 1 7.2902 12.9606 28.9159 HAL3 111 0 0 0 0.09 113 H12 SLES 1 8.7336 11.8825 28.784 HAL3 111 0 0 0 0.09 114 H12 SLES 1 7.0942 11.2524 28.3633 HAL3 111 0 0 0 0.09 115 OW TIP3 0 0 0 0 OW 116 117 0 0 -0.834 116 HW TIP3 0 0.759 0 0.504 HW 115 0 0 0 0.417 117 HW TIP3 0 0.759 0 -0.504 HW 115 0 0 0 0.417