USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 255 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 GLN : amide:sc= -3.08 K(o=-3.2,f=0.29) USER MOD Set 1.2: A 36 LYS NZ :NH3+ -162:sc= -0.122 (180deg=0) USER MOD Set 2.1: A 7 SER OG : rot 177:sc= -0.142 USER MOD Set 2.2: A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 2 HIS : no HD1:sc= -0.0112 X(o=-0.011,f=-0.014) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.419 K(o=-0.42,f=-1.2) USER MOD Single : A 11 GLN : amide:sc= -0.302 K(o=-0.3,f=-2.2!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 125:sc= -0.473 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0391 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -151:sc= -2.67! (180deg=-3.03!) USER MOD ----------------------------------------------------------------- ATOM 15 N HIS A 2 -7.910 5.326 1.088 1.00 0.00 N ATOM 16 CA HIS A 2 -6.685 5.068 0.339 1.00 0.00 C ATOM 17 C HIS A 2 -5.556 5.976 0.821 1.00 0.00 C ATOM 18 O HIS A 2 -5.535 7.171 0.523 1.00 0.00 O ATOM 19 CB HIS A 2 -6.925 5.272 -1.163 1.00 0.00 C ATOM 20 CG HIS A 2 -5.670 5.475 -1.958 1.00 0.00 C ATOM 21 ND1 HIS A 2 -5.396 6.638 -2.647 1.00 0.00 N ATOM 22 CD2 HIS A 2 -4.609 4.658 -2.168 1.00 0.00 C ATOM 23 CE1 HIS A 2 -4.223 6.529 -3.245 1.00 0.00 C ATOM 24 NE2 HIS A 2 -3.725 5.338 -2.970 1.00 0.00 N ATOM 0 HA HIS A 2 -6.391 4.032 0.510 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -7.456 4.406 -1.557 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -7.575 6.135 -1.303 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -4.482 3.659 -1.778 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -3.752 7.286 -3.855 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -2.829 4.980 -3.300 1.00 0.00 H new ATOM 33 N TYR A 3 -4.617 5.400 1.566 1.00 0.00 N ATOM 34 CA TYR A 3 -3.483 6.151 2.086 1.00 0.00 C ATOM 35 C TYR A 3 -2.659 6.741 0.947 1.00 0.00 C ATOM 36 O TYR A 3 -2.796 6.333 -0.206 1.00 0.00 O ATOM 37 CB TYR A 3 -2.603 5.247 2.947 1.00 0.00 C ATOM 38 CG TYR A 3 -1.824 5.994 4.003 1.00 0.00 C ATOM 39 CD1 TYR A 3 -2.396 6.292 5.232 1.00 0.00 C ATOM 40 CD2 TYR A 3 -0.518 6.404 3.769 1.00 0.00 C ATOM 41 CE1 TYR A 3 -1.689 6.977 6.199 1.00 0.00 C ATOM 42 CE2 TYR A 3 0.196 7.090 4.732 1.00 0.00 C ATOM 43 CZ TYR A 3 -0.394 7.375 5.945 1.00 0.00 C ATOM 44 OH TYR A 3 0.315 8.059 6.906 1.00 0.00 O ATOM 0 H TYR A 3 -4.621 4.413 1.823 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.866 6.967 2.698 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.229 4.498 3.431 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.905 4.712 2.303 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.411 5.983 5.435 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.053 6.183 2.819 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.148 7.200 7.151 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.211 7.402 4.536 1.00 0.00 H new ATOM 0 HH TYR A 3 1.211 8.264 6.567 1.00 0.00 H new ATOM 54 N ASN A 4 -1.798 7.698 1.278 1.00 0.00 N ATOM 55 CA ASN A 4 -0.949 8.335 0.279 1.00 0.00 C ATOM 56 C ASN A 4 0.129 7.371 -0.198 1.00 0.00 C ATOM 57 O ASN A 4 1.249 7.366 0.314 1.00 0.00 O ATOM 58 CB ASN A 4 -0.313 9.605 0.850 1.00 0.00 C ATOM 59 CG ASN A 4 -0.641 10.836 0.028 1.00 0.00 C ATOM 60 OD1 ASN A 4 -1.719 10.934 -0.558 1.00 0.00 O ATOM 61 ND2 ASN A 4 0.288 11.784 -0.018 1.00 0.00 N ATOM 0 H ASN A 4 -1.670 8.048 2.227 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.569 8.610 -0.574 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.658 9.752 1.873 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.769 9.478 0.894 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.122 12.635 -0.555 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.168 11.661 0.483 1.00 0.00 H new ATOM 68 N CYS A 5 -0.225 6.553 -1.181 1.00 0.00 N ATOM 69 CA CYS A 5 0.701 5.573 -1.739 1.00 0.00 C ATOM 70 C CYS A 5 1.252 6.054 -3.076 1.00 0.00 C ATOM 71 O CYS A 5 2.417 6.442 -3.175 1.00 0.00 O ATOM 72 CB CYS A 5 -0.001 4.225 -1.919 1.00 0.00 C ATOM 73 SG CYS A 5 0.693 2.884 -0.900 1.00 0.00 S ATOM 0 H CYS A 5 -1.150 6.548 -1.610 1.00 0.00 H new ATOM 0 HA CYS A 5 1.532 5.452 -1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.057 4.342 -1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.055 3.936 -2.968 1.00 0.00 H new ATOM 78 N VAL A 6 0.402 6.030 -4.099 1.00 0.00 N ATOM 79 CA VAL A 6 0.788 6.467 -5.438 1.00 0.00 C ATOM 80 C VAL A 6 1.370 7.878 -5.410 1.00 0.00 C ATOM 81 O VAL A 6 2.071 8.290 -6.336 1.00 0.00 O ATOM 82 CB VAL A 6 -0.413 6.428 -6.404 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.478 7.428 -5.981 1.00 0.00 C ATOM 84 CG2 VAL A 6 0.035 6.691 -7.834 1.00 0.00 C ATOM 0 H VAL A 6 -0.564 5.711 -4.025 1.00 0.00 H new ATOM 0 HA VAL A 6 1.552 5.775 -5.794 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.848 5.430 -6.363 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.316 7.383 -6.677 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.827 7.186 -4.977 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.056 8.433 -5.986 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.829 6.659 -8.498 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.502 7.674 -7.894 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.753 5.929 -8.136 1.00 0.00 H new ATOM 94 N SER A 7 1.069 8.611 -4.340 1.00 0.00 N ATOM 95 CA SER A 7 1.552 9.979 -4.172 1.00 0.00 C ATOM 96 C SER A 7 3.035 10.093 -4.519 1.00 0.00 C ATOM 97 O SER A 7 3.451 11.028 -5.203 1.00 0.00 O ATOM 98 CB SER A 7 1.316 10.448 -2.735 1.00 0.00 C ATOM 99 OG SER A 7 2.430 10.150 -1.910 1.00 0.00 O ATOM 0 H SER A 7 0.488 8.277 -3.571 1.00 0.00 H new ATOM 0 HA SER A 7 0.994 10.617 -4.858 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.130 11.522 -2.726 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.424 9.967 -2.334 1.00 0.00 H new ATOM 0 HG SER A 7 2.274 10.504 -1.009 1.00 0.00 H new ATOM 105 N SER A 8 3.826 9.136 -4.043 1.00 0.00 N ATOM 106 CA SER A 8 5.262 9.133 -4.304 1.00 0.00 C ATOM 107 C SER A 8 5.656 7.945 -5.176 1.00 0.00 C ATOM 108 O SER A 8 6.832 7.755 -5.488 1.00 0.00 O ATOM 109 CB SER A 8 6.039 9.092 -2.987 1.00 0.00 C ATOM 110 OG SER A 8 5.416 8.227 -2.053 1.00 0.00 O ATOM 0 H SER A 8 3.498 8.354 -3.476 1.00 0.00 H new ATOM 0 HA SER A 8 5.510 10.050 -4.838 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.059 8.757 -3.174 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.105 10.096 -2.569 1.00 0.00 H new ATOM 0 HG SER A 8 5.933 8.217 -1.221 1.00 0.00 H new ATOM 116 N GLY A 9 4.666 7.146 -5.563 1.00 0.00 N ATOM 117 CA GLY A 9 4.931 5.985 -6.392 1.00 0.00 C ATOM 118 C GLY A 9 4.881 4.694 -5.601 1.00 0.00 C ATOM 119 O GLY A 9 5.747 3.831 -5.750 1.00 0.00 O ATOM 0 H GLY A 9 3.686 7.282 -5.317 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.200 5.943 -7.200 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.912 6.088 -6.855 1.00 0.00 H new ATOM 123 N GLY A 10 3.864 4.565 -4.755 1.00 0.00 N ATOM 124 CA GLY A 10 3.719 3.371 -3.945 1.00 0.00 C ATOM 125 C GLY A 10 2.979 2.266 -4.669 1.00 0.00 C ATOM 126 O GLY A 10 2.634 2.406 -5.843 1.00 0.00 O ATOM 0 H GLY A 10 3.137 5.267 -4.616 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.706 3.012 -3.653 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.186 3.621 -3.028 1.00 0.00 H new ATOM 130 N GLN A 11 2.736 1.166 -3.966 1.00 0.00 N ATOM 131 CA GLN A 11 2.032 0.028 -4.543 1.00 0.00 C ATOM 132 C GLN A 11 1.211 -0.696 -3.481 1.00 0.00 C ATOM 133 O GLN A 11 1.571 -0.704 -2.305 1.00 0.00 O ATOM 134 CB GLN A 11 3.026 -0.943 -5.183 1.00 0.00 C ATOM 135 CG GLN A 11 3.600 -0.448 -6.501 1.00 0.00 C ATOM 136 CD GLN A 11 5.102 -0.242 -6.443 1.00 0.00 C ATOM 137 OE1 GLN A 11 5.693 -0.184 -5.364 1.00 0.00 O ATOM 138 NE2 GLN A 11 5.728 -0.129 -7.609 1.00 0.00 N ATOM 0 H GLN A 11 3.017 1.038 -2.994 1.00 0.00 H new ATOM 0 HA GLN A 11 1.355 0.402 -5.311 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.844 -1.124 -4.486 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.531 -1.900 -5.349 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.366 -1.166 -7.287 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.118 0.491 -6.773 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.199 -0.183 -8.479 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.738 0.012 -7.634 1.00 0.00 H new ATOM 147 N CYS A 12 0.107 -1.303 -3.905 1.00 0.00 N ATOM 148 CA CYS A 12 -0.764 -2.030 -2.990 1.00 0.00 C ATOM 149 C CYS A 12 -0.651 -3.535 -3.211 1.00 0.00 C ATOM 150 O CYS A 12 -0.756 -4.017 -4.339 1.00 0.00 O ATOM 151 CB CYS A 12 -2.215 -1.582 -3.169 1.00 0.00 C ATOM 152 SG CYS A 12 -2.396 0.088 -3.877 1.00 0.00 S ATOM 0 H CYS A 12 -0.205 -1.306 -4.876 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.447 -1.807 -1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.728 -2.296 -3.814 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.715 -1.611 -2.201 1.00 0.00 H new ATOM 157 N LEU A 13 -0.434 -4.273 -2.126 1.00 0.00 N ATOM 158 CA LEU A 13 -0.303 -5.724 -2.201 1.00 0.00 C ATOM 159 C LEU A 13 -1.356 -6.412 -1.339 1.00 0.00 C ATOM 160 O LEU A 13 -1.886 -5.820 -0.398 1.00 0.00 O ATOM 161 CB LEU A 13 1.097 -6.156 -1.752 1.00 0.00 C ATOM 162 CG LEU A 13 2.194 -6.059 -2.819 1.00 0.00 C ATOM 163 CD1 LEU A 13 1.794 -6.814 -4.078 1.00 0.00 C ATOM 164 CD2 LEU A 13 2.500 -4.603 -3.142 1.00 0.00 C ATOM 0 H LEU A 13 -0.345 -3.890 -1.185 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.455 -6.022 -3.238 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.390 -5.545 -0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.045 -7.187 -1.403 1.00 0.00 H new ATOM 0 HG LEU A 13 3.097 -6.520 -2.420 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.588 -6.731 -4.820 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.632 -7.864 -3.836 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.875 -6.389 -4.481 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.281 -4.555 -3.901 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.599 -4.116 -3.517 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.839 -4.094 -2.240 1.00 0.00 H new ATOM 176 N TYR A 14 -1.653 -7.666 -1.666 1.00 0.00 N ATOM 177 CA TYR A 14 -2.641 -8.438 -0.920 1.00 0.00 C ATOM 178 C TYR A 14 -2.017 -9.053 0.328 1.00 0.00 C ATOM 179 O TYR A 14 -2.722 -9.442 1.260 1.00 0.00 O ATOM 180 CB TYR A 14 -3.232 -9.539 -1.803 1.00 0.00 C ATOM 181 CG TYR A 14 -3.905 -9.019 -3.054 1.00 0.00 C ATOM 182 CD1 TYR A 14 -5.036 -8.217 -2.975 1.00 0.00 C ATOM 183 CD2 TYR A 14 -3.407 -9.330 -4.313 1.00 0.00 C ATOM 184 CE1 TYR A 14 -5.654 -7.740 -4.114 1.00 0.00 C ATOM 185 CE2 TYR A 14 -4.019 -8.855 -5.458 1.00 0.00 C ATOM 186 CZ TYR A 14 -5.142 -8.061 -5.353 1.00 0.00 C ATOM 187 OH TYR A 14 -5.753 -7.587 -6.491 1.00 0.00 O ATOM 0 H TYR A 14 -1.224 -8.169 -2.443 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.439 -7.762 -0.612 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.438 -10.229 -2.088 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.956 -10.109 -1.222 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.439 -7.962 -2.006 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.528 -9.952 -4.399 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.534 -7.119 -4.035 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.620 -9.104 -6.430 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.266 -7.904 -7.280 1.00 0.00 H new ATOM 197 N SER A 15 -0.691 -9.138 0.336 1.00 0.00 N ATOM 198 CA SER A 15 0.035 -9.706 1.466 1.00 0.00 C ATOM 199 C SER A 15 1.109 -8.743 1.961 1.00 0.00 C ATOM 200 O SER A 15 1.220 -7.618 1.473 1.00 0.00 O ATOM 201 CB SER A 15 0.673 -11.039 1.069 1.00 0.00 C ATOM 202 OG SER A 15 0.910 -11.095 -0.328 1.00 0.00 O ATOM 0 H SER A 15 -0.096 -8.820 -0.429 1.00 0.00 H new ATOM 0 HA SER A 15 -0.675 -9.877 2.275 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.612 -11.170 1.606 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.020 -11.860 1.364 1.00 0.00 H new ATOM 0 HG SER A 15 1.320 -11.956 -0.556 1.00 0.00 H new ATOM 208 N ALA A 16 1.896 -9.195 2.933 1.00 0.00 N ATOM 209 CA ALA A 16 2.966 -8.381 3.500 1.00 0.00 C ATOM 210 C ALA A 16 3.857 -7.805 2.406 1.00 0.00 C ATOM 211 O ALA A 16 4.162 -8.481 1.423 1.00 0.00 O ATOM 212 CB ALA A 16 3.793 -9.206 4.474 1.00 0.00 C ATOM 0 H ALA A 16 1.812 -10.124 3.346 1.00 0.00 H new ATOM 0 HA ALA A 16 2.511 -7.549 4.037 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.588 -8.588 4.891 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.154 -9.566 5.280 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.231 -10.056 3.951 1.00 0.00 H new ATOM 218 N CYS A 17 4.264 -6.550 2.583 1.00 0.00 N ATOM 219 CA CYS A 17 5.118 -5.870 1.612 1.00 0.00 C ATOM 220 C CYS A 17 6.272 -6.761 1.159 1.00 0.00 C ATOM 221 O CYS A 17 6.892 -7.449 1.970 1.00 0.00 O ATOM 222 CB CYS A 17 5.671 -4.577 2.208 1.00 0.00 C ATOM 223 SG CYS A 17 4.388 -3.386 2.703 1.00 0.00 S ATOM 0 H CYS A 17 4.015 -5.982 3.393 1.00 0.00 H new ATOM 0 HA CYS A 17 4.505 -5.637 0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.281 -4.821 3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.329 -4.105 1.479 1.00 0.00 H new ATOM 228 N PRO A 18 6.576 -6.755 -0.151 1.00 0.00 N ATOM 229 CA PRO A 18 7.653 -7.552 -0.717 1.00 0.00 C ATOM 230 C PRO A 18 8.984 -6.804 -0.722 1.00 0.00 C ATOM 231 O PRO A 18 9.877 -7.104 0.071 1.00 0.00 O ATOM 232 CB PRO A 18 7.169 -7.809 -2.145 1.00 0.00 C ATOM 233 CG PRO A 18 6.232 -6.683 -2.473 1.00 0.00 C ATOM 234 CD PRO A 18 5.895 -5.967 -1.186 1.00 0.00 C ATOM 0 HA PRO A 18 7.846 -8.460 -0.145 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.007 -7.835 -2.842 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.663 -8.772 -2.218 1.00 0.00 H new ATOM 0 HG2 PRO A 18 6.695 -5.996 -3.181 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.327 -7.065 -2.945 1.00 0.00 H new ATOM 0 HD2 PRO A 18 6.248 -4.936 -1.199 1.00 0.00 H new ATOM 0 HD3 PRO A 18 4.819 -5.933 -1.018 1.00 0.00 H new ATOM 242 N ILE A 19 9.106 -5.828 -1.620 1.00 0.00 N ATOM 243 CA ILE A 19 10.319 -5.025 -1.736 1.00 0.00 C ATOM 244 C ILE A 19 10.673 -4.348 -0.406 1.00 0.00 C ATOM 245 O ILE A 19 10.044 -4.607 0.620 1.00 0.00 O ATOM 246 CB ILE A 19 10.170 -3.970 -2.852 1.00 0.00 C ATOM 247 CG1 ILE A 19 11.536 -3.606 -3.436 1.00 0.00 C ATOM 248 CG2 ILE A 19 9.452 -2.728 -2.343 1.00 0.00 C ATOM 249 CD1 ILE A 19 11.852 -4.327 -4.727 1.00 0.00 C ATOM 0 H ILE A 19 8.373 -5.574 -2.282 1.00 0.00 H new ATOM 0 HA ILE A 19 11.135 -5.698 -1.998 1.00 0.00 H new ATOM 0 HB ILE A 19 9.562 -4.405 -3.645 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.572 -2.531 -3.611 1.00 0.00 H new ATOM 0 HG13 ILE A 19 12.309 -3.836 -2.702 1.00 0.00 H new ATOM 0 HG21 ILE A 19 9.362 -2.003 -3.152 1.00 0.00 H new ATOM 0 HG22 ILE A 19 8.458 -3.002 -1.989 1.00 0.00 H new ATOM 0 HG23 ILE A 19 10.021 -2.289 -1.524 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.835 -4.021 -5.084 1.00 0.00 H new ATOM 0 HD12 ILE A 19 11.848 -5.403 -4.553 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.101 -4.078 -5.476 1.00 0.00 H new ATOM 261 N PHE A 20 11.685 -3.483 -0.429 1.00 0.00 N ATOM 262 CA PHE A 20 12.120 -2.779 0.774 1.00 0.00 C ATOM 263 C PHE A 20 11.191 -1.612 1.110 1.00 0.00 C ATOM 264 O PHE A 20 11.646 -0.546 1.526 1.00 0.00 O ATOM 265 CB PHE A 20 13.556 -2.270 0.604 1.00 0.00 C ATOM 266 CG PHE A 20 13.847 -1.716 -0.763 1.00 0.00 C ATOM 267 CD1 PHE A 20 13.243 -0.546 -1.195 1.00 0.00 C ATOM 268 CD2 PHE A 20 14.727 -2.365 -1.613 1.00 0.00 C ATOM 269 CE1 PHE A 20 13.511 -0.034 -2.450 1.00 0.00 C ATOM 270 CE2 PHE A 20 14.999 -1.858 -2.870 1.00 0.00 C ATOM 271 CZ PHE A 20 14.390 -0.691 -3.289 1.00 0.00 C ATOM 0 H PHE A 20 12.219 -3.253 -1.267 1.00 0.00 H new ATOM 0 HA PHE A 20 12.084 -3.488 1.601 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.747 -1.496 1.347 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.248 -3.087 0.809 1.00 0.00 H new ATOM 0 HD1 PHE A 20 12.555 -0.028 -0.543 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.206 -3.277 -1.290 1.00 0.00 H new ATOM 0 HE1 PHE A 20 13.034 0.879 -2.775 1.00 0.00 H new ATOM 0 HE2 PHE A 20 15.687 -2.374 -3.524 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.601 -0.293 -4.271 1.00 0.00 H new ATOM 281 N THR A 21 9.888 -1.821 0.941 1.00 0.00 N ATOM 282 CA THR A 21 8.906 -0.786 1.240 1.00 0.00 C ATOM 283 C THR A 21 8.456 -0.876 2.696 1.00 0.00 C ATOM 284 O THR A 21 9.137 -1.482 3.524 1.00 0.00 O ATOM 285 CB THR A 21 7.674 -0.891 0.321 1.00 0.00 C ATOM 286 OG1 THR A 21 7.489 -2.247 -0.099 1.00 0.00 O ATOM 287 CG2 THR A 21 7.828 0.006 -0.898 1.00 0.00 C ATOM 0 H THR A 21 9.490 -2.696 0.599 1.00 0.00 H new ATOM 0 HA THR A 21 9.389 0.175 1.065 1.00 0.00 H new ATOM 0 HB THR A 21 6.801 -0.563 0.885 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.584 -2.541 0.134 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.946 -0.086 -1.531 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.937 1.042 -0.576 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.712 -0.294 -1.461 1.00 0.00 H new ATOM 295 N LYS A 22 7.310 -0.274 3.007 1.00 0.00 N ATOM 296 CA LYS A 22 6.786 -0.296 4.369 1.00 0.00 C ATOM 297 C LYS A 22 5.285 -0.017 4.393 1.00 0.00 C ATOM 298 O LYS A 22 4.851 1.110 4.155 1.00 0.00 O ATOM 299 CB LYS A 22 7.515 0.733 5.235 1.00 0.00 C ATOM 300 CG LYS A 22 7.076 0.722 6.690 1.00 0.00 C ATOM 301 CD LYS A 22 7.707 1.861 7.473 1.00 0.00 C ATOM 302 CE LYS A 22 8.180 1.399 8.842 1.00 0.00 C ATOM 303 NZ LYS A 22 9.318 2.218 9.342 1.00 0.00 N ATOM 0 H LYS A 22 6.730 0.232 2.338 1.00 0.00 H new ATOM 0 HA LYS A 22 6.955 -1.294 4.772 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.587 0.543 5.186 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.348 1.728 4.821 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.990 0.801 6.744 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.350 -0.229 7.146 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.550 2.266 6.913 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.984 2.668 7.590 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.353 1.456 9.550 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.482 0.353 8.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.611 1.871 10.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.116 2.144 8.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.023 3.212 9.418 1.00 0.00 H new ATOM 317 N ILE A 23 4.499 -1.049 4.690 1.00 0.00 N ATOM 318 CA ILE A 23 3.049 -0.915 4.755 1.00 0.00 C ATOM 319 C ILE A 23 2.647 0.105 5.820 1.00 0.00 C ATOM 320 O ILE A 23 3.056 0.005 6.977 1.00 0.00 O ATOM 321 CB ILE A 23 2.370 -2.278 5.049 1.00 0.00 C ATOM 322 CG1 ILE A 23 1.025 -2.088 5.760 1.00 0.00 C ATOM 323 CG2 ILE A 23 3.283 -3.161 5.889 1.00 0.00 C ATOM 324 CD1 ILE A 23 -0.011 -1.366 4.928 1.00 0.00 C ATOM 0 H ILE A 23 4.844 -1.988 4.889 1.00 0.00 H new ATOM 0 HA ILE A 23 2.709 -0.564 3.781 1.00 0.00 H new ATOM 0 HB ILE A 23 2.185 -2.768 4.093 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.633 -3.065 6.043 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.188 -1.531 6.683 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.789 -4.113 6.085 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.213 -3.339 5.350 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.501 -2.664 6.834 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.934 -1.270 5.499 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.359 -0.374 4.667 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.205 -1.932 4.017 1.00 0.00 H new ATOM 336 N GLN A 24 1.842 1.083 5.417 1.00 0.00 N ATOM 337 CA GLN A 24 1.380 2.121 6.331 1.00 0.00 C ATOM 338 C GLN A 24 -0.118 1.991 6.589 1.00 0.00 C ATOM 339 O GLN A 24 -0.552 1.868 7.735 1.00 0.00 O ATOM 340 CB GLN A 24 1.694 3.506 5.763 1.00 0.00 C ATOM 341 CG GLN A 24 2.500 4.381 6.710 1.00 0.00 C ATOM 342 CD GLN A 24 3.875 3.811 7.004 1.00 0.00 C ATOM 343 OE1 GLN A 24 4.430 4.025 8.082 1.00 0.00 O ATOM 344 NE2 GLN A 24 4.432 3.081 6.044 1.00 0.00 N ATOM 0 H GLN A 24 1.496 1.178 4.462 1.00 0.00 H new ATOM 0 HA GLN A 24 1.905 1.997 7.278 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.245 3.391 4.830 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.759 4.011 5.521 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.608 5.375 6.277 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.952 4.499 7.645 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.936 2.929 5.166 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.356 2.672 6.185 1.00 0.00 H new ATOM 353 N GLY A 25 -0.902 2.016 5.516 1.00 0.00 N ATOM 354 CA GLY A 25 -2.343 1.897 5.645 1.00 0.00 C ATOM 355 C GLY A 25 -2.951 1.045 4.549 1.00 0.00 C ATOM 356 O GLY A 25 -2.250 0.271 3.900 1.00 0.00 O ATOM 0 H GLY A 25 -0.565 2.117 4.559 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.584 1.463 6.615 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.791 2.890 5.620 1.00 0.00 H new ATOM 360 N THR A 26 -4.256 1.186 4.340 1.00 0.00 N ATOM 361 CA THR A 26 -4.950 0.420 3.311 1.00 0.00 C ATOM 362 C THR A 26 -5.007 1.187 1.997 1.00 0.00 C ATOM 363 O THR A 26 -5.072 2.417 1.983 1.00 0.00 O ATOM 364 CB THR A 26 -6.382 0.059 3.748 1.00 0.00 C ATOM 365 OG1 THR A 26 -6.926 1.106 4.559 1.00 0.00 O ATOM 366 CG2 THR A 26 -6.399 -1.249 4.524 1.00 0.00 C ATOM 0 H THR A 26 -4.853 1.822 4.868 1.00 0.00 H new ATOM 0 HA THR A 26 -4.382 -0.499 3.165 1.00 0.00 H new ATOM 0 HB THR A 26 -6.991 -0.060 2.852 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.837 0.869 4.831 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.421 -1.482 4.822 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.012 -2.051 3.895 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.775 -1.153 5.413 1.00 0.00 H new ATOM 374 N CYS A 27 -4.980 0.450 0.892 1.00 0.00 N ATOM 375 CA CYS A 27 -5.026 1.052 -0.436 1.00 0.00 C ATOM 376 C CYS A 27 -6.462 1.131 -0.952 1.00 0.00 C ATOM 377 O CYS A 27 -7.172 2.102 -0.687 1.00 0.00 O ATOM 378 CB CYS A 27 -4.159 0.250 -1.410 1.00 0.00 C ATOM 379 SG CYS A 27 -2.903 1.240 -2.282 1.00 0.00 S ATOM 0 H CYS A 27 -4.926 -0.569 0.890 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.634 2.066 -0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.659 -0.548 -0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.806 -0.226 -2.147 1.00 0.00 H new ATOM 384 N TYR A 28 -6.882 0.106 -1.693 1.00 0.00 N ATOM 385 CA TYR A 28 -8.231 0.054 -2.252 1.00 0.00 C ATOM 386 C TYR A 28 -9.294 0.062 -1.151 1.00 0.00 C ATOM 387 O TYR A 28 -9.028 0.458 -0.016 1.00 0.00 O ATOM 388 CB TYR A 28 -8.393 -1.191 -3.129 1.00 0.00 C ATOM 389 CG TYR A 28 -7.222 -1.439 -4.057 1.00 0.00 C ATOM 390 CD1 TYR A 28 -6.827 -0.479 -4.982 1.00 0.00 C ATOM 391 CD2 TYR A 28 -6.514 -2.633 -4.008 1.00 0.00 C ATOM 392 CE1 TYR A 28 -5.759 -0.703 -5.831 1.00 0.00 C ATOM 393 CE2 TYR A 28 -5.445 -2.864 -4.854 1.00 0.00 C ATOM 394 CZ TYR A 28 -5.072 -1.897 -5.763 1.00 0.00 C ATOM 395 OH TYR A 28 -4.009 -2.123 -6.606 1.00 0.00 O ATOM 0 H TYR A 28 -6.304 -0.703 -1.920 1.00 0.00 H new ATOM 0 HA TYR A 28 -8.373 0.945 -2.863 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.527 -2.062 -2.487 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -9.301 -1.090 -3.723 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -7.363 0.457 -5.038 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.803 -3.393 -3.298 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.464 0.053 -6.544 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -4.905 -3.798 -4.803 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.634 -3.011 -6.429 1.00 0.00 H new ATOM 405 N ARG A 29 -10.501 -0.380 -1.501 1.00 0.00 N ATOM 406 CA ARG A 29 -11.614 -0.428 -0.556 1.00 0.00 C ATOM 407 C ARG A 29 -11.209 -1.120 0.743 1.00 0.00 C ATOM 408 O ARG A 29 -11.648 -0.733 1.826 1.00 0.00 O ATOM 409 CB ARG A 29 -12.806 -1.155 -1.182 1.00 0.00 C ATOM 410 CG ARG A 29 -14.019 -1.237 -0.272 1.00 0.00 C ATOM 411 CD ARG A 29 -15.079 -2.166 -0.841 1.00 0.00 C ATOM 412 NE ARG A 29 -16.130 -1.433 -1.539 1.00 0.00 N ATOM 413 CZ ARG A 29 -17.251 -1.020 -0.957 1.00 0.00 C ATOM 414 NH1 ARG A 29 -17.464 -1.265 0.328 1.00 0.00 N ATOM 415 NH2 ARG A 29 -18.161 -0.359 -1.661 1.00 0.00 N ATOM 0 H ARG A 29 -10.733 -0.711 -2.437 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.898 0.598 -0.321 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -13.088 -0.645 -2.103 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.501 -2.165 -1.457 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.714 -1.591 0.713 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -14.441 -0.241 -0.136 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.612 -2.872 -1.528 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.520 -2.751 -0.034 1.00 0.00 H new ATOM 0 HE ARG A 29 -15.997 -1.226 -2.529 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -16.766 -1.772 0.873 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -18.325 -0.947 0.772 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -18.000 -0.167 -2.650 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -19.021 -0.042 -1.213 1.00 0.00 H new ATOM 429 N GLY A 30 -10.371 -2.144 0.625 1.00 0.00 N ATOM 430 CA GLY A 30 -9.923 -2.872 1.798 1.00 0.00 C ATOM 431 C GLY A 30 -9.517 -4.297 1.479 1.00 0.00 C ATOM 432 O GLY A 30 -9.711 -5.201 2.292 1.00 0.00 O ATOM 0 H GLY A 30 -9.994 -2.483 -0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.078 -2.349 2.245 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.720 -2.883 2.541 1.00 0.00 H new ATOM 436 N LYS A 31 -8.953 -4.499 0.292 1.00 0.00 N ATOM 437 CA LYS A 31 -8.517 -5.825 -0.133 1.00 0.00 C ATOM 438 C LYS A 31 -6.995 -5.900 -0.199 1.00 0.00 C ATOM 439 O LYS A 31 -6.413 -6.984 -0.164 1.00 0.00 O ATOM 440 CB LYS A 31 -9.117 -6.170 -1.498 1.00 0.00 C ATOM 441 CG LYS A 31 -10.625 -5.985 -1.568 1.00 0.00 C ATOM 442 CD LYS A 31 -11.357 -7.050 -0.767 1.00 0.00 C ATOM 443 CE LYS A 31 -12.794 -6.646 -0.486 1.00 0.00 C ATOM 444 NZ LYS A 31 -13.299 -7.241 0.782 1.00 0.00 N ATOM 0 H LYS A 31 -8.787 -3.761 -0.393 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.868 -6.549 0.602 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.648 -5.547 -2.259 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.875 -7.205 -1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.889 -4.998 -1.189 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.949 -6.024 -2.608 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.343 -7.992 -1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.835 -7.221 0.175 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -12.861 -5.560 -0.430 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -13.429 -6.962 -1.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.283 -6.942 0.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -13.259 -8.278 0.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.709 -6.919 1.576 1.00 0.00 H new ATOM 458 N ALA A 32 -6.357 -4.737 -0.295 1.00 0.00 N ATOM 459 CA ALA A 32 -4.902 -4.661 -0.366 1.00 0.00 C ATOM 460 C ALA A 32 -4.373 -3.547 0.527 1.00 0.00 C ATOM 461 O ALA A 32 -5.010 -2.504 0.677 1.00 0.00 O ATOM 462 CB ALA A 32 -4.457 -4.448 -1.805 1.00 0.00 C ATOM 0 H ALA A 32 -6.827 -3.832 -0.325 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.490 -5.605 -0.008 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -3.369 -4.393 -1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.801 -5.280 -2.419 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.882 -3.518 -2.183 1.00 0.00 H new ATOM 468 N LYS A 33 -3.205 -3.773 1.121 1.00 0.00 N ATOM 469 CA LYS A 33 -2.596 -2.788 2.002 1.00 0.00 C ATOM 470 C LYS A 33 -1.629 -1.894 1.236 1.00 0.00 C ATOM 471 O LYS A 33 -0.763 -2.377 0.504 1.00 0.00 O ATOM 472 CB LYS A 33 -1.867 -3.482 3.155 1.00 0.00 C ATOM 473 CG LYS A 33 -1.217 -4.804 2.773 1.00 0.00 C ATOM 474 CD LYS A 33 0.237 -4.853 3.212 1.00 0.00 C ATOM 475 CE LYS A 33 1.109 -3.963 2.343 1.00 0.00 C ATOM 476 NZ LYS A 33 1.278 -4.515 0.970 1.00 0.00 N ATOM 0 H LYS A 33 -2.663 -4.630 1.007 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.391 -2.164 2.410 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.100 -2.811 3.542 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.575 -3.658 3.965 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.765 -5.627 3.232 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.278 -4.943 1.694 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.315 -4.537 4.252 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.599 -5.880 3.162 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.665 -2.969 2.282 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.087 -3.847 2.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.195 -4.211 0.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.245 -5.554 1.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.512 -4.166 0.359 1.00 0.00 H new ATOM 490 N CYS A 34 -1.782 -0.585 1.414 1.00 0.00 N ATOM 491 CA CYS A 34 -0.920 0.385 0.747 1.00 0.00 C ATOM 492 C CYS A 34 0.495 0.322 1.313 1.00 0.00 C ATOM 493 O CYS A 34 0.692 0.397 2.525 1.00 0.00 O ATOM 494 CB CYS A 34 -1.488 1.799 0.904 1.00 0.00 C ATOM 495 SG CYS A 34 -0.228 3.115 0.893 1.00 0.00 S ATOM 0 H CYS A 34 -2.495 -0.172 2.015 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.881 0.138 -0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.198 1.985 0.098 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.045 1.853 1.839 1.00 0.00 H new ATOM 500 N CYS A 35 1.477 0.178 0.429 1.00 0.00 N ATOM 501 CA CYS A 35 2.873 0.097 0.845 1.00 0.00 C ATOM 502 C CYS A 35 3.748 1.039 0.024 1.00 0.00 C ATOM 503 O CYS A 35 3.654 1.076 -1.202 1.00 0.00 O ATOM 504 CB CYS A 35 3.378 -1.339 0.705 1.00 0.00 C ATOM 505 SG CYS A 35 4.869 -1.701 1.686 1.00 0.00 S ATOM 0 H CYS A 35 1.332 0.115 -0.579 1.00 0.00 H new ATOM 0 HA CYS A 35 2.933 0.401 1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.584 -2.023 1.005 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.590 -1.538 -0.346 1.00 0.00 H new ATOM 510 N LYS A 36 4.600 1.798 0.707 1.00 0.00 N ATOM 511 CA LYS A 36 5.492 2.739 0.037 1.00 0.00 C ATOM 512 C LYS A 36 6.822 2.848 0.774 1.00 0.00 C ATOM 513 O LYS A 36 6.901 2.368 1.925 1.00 0.00 O ATOM 514 CB LYS A 36 4.842 4.123 -0.068 1.00 0.00 C ATOM 515 CG LYS A 36 3.478 4.217 0.599 1.00 0.00 C ATOM 516 CD LYS A 36 3.551 4.968 1.918 1.00 0.00 C ATOM 517 CE LYS A 36 4.254 4.150 2.990 1.00 0.00 C ATOM 518 NZ LYS A 36 5.130 4.997 3.848 1.00 0.00 N ATOM 519 OXT LYS A 36 7.773 3.414 0.195 1.00 0.00 O ATOM 0 H LYS A 36 4.692 1.780 1.723 1.00 0.00 H new ATOM 0 HA LYS A 36 5.679 2.360 -0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.507 4.861 0.382 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.739 4.386 -1.121 1.00 0.00 H new ATOM 0 HG2 LYS A 36 2.780 4.721 -0.069 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.087 3.214 0.772 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.080 5.910 1.772 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.544 5.217 2.252 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.511 3.650 3.611 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.852 3.370 2.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.811 4.393 4.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.645 5.678 3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.547 5.512 4.538 1.00 0.00 H new