USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 274 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 32 HIS : no HE2:sc= -1.33 K(o=-1.8,f=-2.9!) USER MOD Set 1.2: B 117 TYR OH : rot 60:sc= -0.431 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 24 ASN : amide:sc= -0.61 K(o=-0.61,f=-6.5!) USER MOD Single : A 33 ASN : amide:sc= 1.1 K(o=1.1,f=-0.31) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 166:sc= 2.34 (180deg=1.75) USER MOD Single : A 36 THR OG1 : rot 180:sc=-0.00528 USER MOD Single : A 37 THR OG1 : rot -145:sc= 0.591 USER MOD Single : A 38 THR OG1 : rot -91:sc= -1.71! USER MOD Single : B 118 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N PRO A 14 8.759 -1.216 3.893 1.00 15.00 N ATOM 41 CA PRO A 14 8.341 -0.258 4.917 1.00 15.00 C ATOM 42 C PRO A 14 7.485 -0.895 5.996 1.00 15.00 C ATOM 43 O PRO A 14 6.398 -1.377 5.698 1.00 15.00 O ATOM 44 CB PRO A 14 7.488 0.732 4.136 1.00 15.00 C ATOM 45 CG PRO A 14 8.066 0.724 2.765 1.00 15.00 C ATOM 46 CD PRO A 14 8.581 -0.670 2.531 1.00 15.00 C ATOM 0 HA PRO A 14 9.199 0.176 5.430 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.440 0.432 4.126 1.00 15.00 H new ATOM 0 HB3 PRO A 14 7.530 1.727 4.578 1.00 15.00 H new ATOM 0 HG2 PRO A 14 7.312 0.989 2.024 1.00 15.00 H new ATOM 0 HG3 PRO A 14 8.870 1.455 2.678 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.875 -1.265 1.951 1.00 15.00 H new ATOM 0 HD3 PRO A 14 9.520 -0.661 1.978 1.00 15.00 H new ATOM 54 N LYS A 15 8.022 -0.939 7.218 1.00 15.00 N ATOM 55 CA LYS A 15 7.272 -1.322 8.419 1.00 15.00 C ATOM 56 C LYS A 15 6.281 -2.474 8.179 1.00 15.00 C ATOM 57 O LYS A 15 6.658 -3.644 8.269 1.00 15.00 O ATOM 58 CB LYS A 15 6.575 -0.088 8.997 1.00 15.00 C ATOM 59 CG LYS A 15 7.546 0.908 9.609 1.00 15.00 C ATOM 60 CD LYS A 15 6.845 2.184 10.040 1.00 15.00 C ATOM 61 CE LYS A 15 5.807 1.921 11.116 1.00 15.00 C ATOM 62 NZ LYS A 15 5.127 3.168 11.542 1.00 15.00 N1+ ATOM 0 H LYS A 15 8.998 -0.708 7.404 1.00 15.00 H new ATOM 0 HA LYS A 15 7.987 -1.709 9.145 1.00 15.00 H new ATOM 0 HB2 LYS A 15 6.006 0.405 8.208 1.00 15.00 H new ATOM 0 HB3 LYS A 15 5.859 -0.404 9.756 1.00 15.00 H new ATOM 0 HG2 LYS A 15 8.038 0.455 10.470 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.326 1.148 8.886 1.00 15.00 H new ATOM 0 HD2 LYS A 15 7.582 2.896 10.412 1.00 15.00 H new ATOM 0 HD3 LYS A 15 6.365 2.644 9.177 1.00 15.00 H new ATOM 0 HE2 LYS A 15 5.067 1.213 10.742 1.00 15.00 H new ATOM 0 HE3 LYS A 15 6.286 1.456 11.977 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 4.426 2.947 12.277 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 5.829 3.834 11.922 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 4.648 3.599 10.725 1.00 15.00 H new ATOM 76 N GLY A 16 5.038 -2.147 7.822 1.00 15.00 N ATOM 77 CA GLY A 16 4.030 -3.165 7.640 1.00 15.00 C ATOM 78 C GLY A 16 3.178 -2.946 6.404 1.00 15.00 C ATOM 79 O GLY A 16 1.953 -2.845 6.499 1.00 15.00 O ATOM 0 H GLY A 16 4.718 -1.193 7.657 1.00 15.00 H new ATOM 0 HA2 GLY A 16 4.514 -4.139 7.572 1.00 15.00 H new ATOM 0 HA3 GLY A 16 3.385 -3.190 8.518 1.00 15.00 H new ATOM 83 N TRP A 17 3.819 -2.867 5.246 1.00 15.00 N ATOM 84 CA TRP A 17 3.094 -2.700 3.992 1.00 15.00 C ATOM 85 C TRP A 17 3.141 -3.972 3.157 1.00 15.00 C ATOM 86 O TRP A 17 4.210 -4.520 2.877 1.00 15.00 O ATOM 87 CB TRP A 17 3.651 -1.530 3.181 1.00 15.00 C ATOM 88 CG TRP A 17 3.449 -0.195 3.822 1.00 15.00 C ATOM 89 CD1 TRP A 17 4.204 0.330 4.823 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.449 0.793 3.506 1.00 15.00 C ATOM 91 NE1 TRP A 17 3.751 1.579 5.159 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.679 1.891 4.361 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.380 0.871 2.588 1.00 15.00 C ATOM 94 CZ2 TRP A 17 1.899 3.044 4.323 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.616 2.013 2.559 1.00 15.00 C ATOM 96 CH2 TRP A 17 0.878 3.089 3.415 1.00 15.00 C ATOM 0 H TRP A 17 4.833 -2.915 5.148 1.00 15.00 H new ATOM 0 HA TRP A 17 2.056 -2.485 4.247 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.718 -1.687 3.021 1.00 15.00 H new ATOM 0 HB3 TRP A 17 3.179 -1.525 2.199 1.00 15.00 H new ATOM 0 HD1 TRP A 17 5.043 -0.167 5.288 1.00 15.00 H new ATOM 0 HE1 TRP A 17 4.146 2.179 5.884 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.166 0.049 1.921 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 2.094 3.873 4.987 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.205 2.082 1.860 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.261 3.973 3.357 1.00 15.00 H new ATOM 107 N GLU A 18 1.966 -4.415 2.763 1.00 15.00 N ATOM 108 CA GLU A 18 1.804 -5.548 1.876 1.00 15.00 C ATOM 109 C GLU A 18 1.644 -5.056 0.444 1.00 15.00 C ATOM 110 O GLU A 18 1.080 -3.986 0.209 1.00 15.00 O ATOM 111 CB GLU A 18 0.570 -6.346 2.296 1.00 15.00 C ATOM 112 CG GLU A 18 0.784 -7.194 3.537 1.00 15.00 C ATOM 113 CD GLU A 18 1.572 -8.452 3.252 1.00 15.00 C ATOM 114 OE1 GLU A 18 2.806 -8.368 3.081 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 0.956 -9.537 3.189 1.00 15.00 O ATOM 0 H GLU A 18 1.084 -3.993 3.054 1.00 15.00 H new ATOM 0 HA GLU A 18 2.684 -6.189 1.934 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.254 -5.656 2.476 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.269 -6.993 1.472 1.00 15.00 H new ATOM 0 HG2 GLU A 18 1.307 -6.604 4.290 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.184 -7.464 3.960 1.00 15.00 H new ATOM 122 N VAL A 19 2.126 -5.832 -0.508 1.00 15.00 N ATOM 123 CA VAL A 19 1.990 -5.475 -1.909 1.00 15.00 C ATOM 124 C VAL A 19 0.811 -6.227 -2.521 1.00 15.00 C ATOM 125 O VAL A 19 0.920 -7.406 -2.860 1.00 15.00 O ATOM 126 CB VAL A 19 3.281 -5.775 -2.704 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.181 -5.236 -4.119 1.00 15.00 C ATOM 128 CG2 VAL A 19 4.496 -5.194 -1.997 1.00 15.00 C ATOM 0 H VAL A 19 2.614 -6.711 -0.339 1.00 15.00 H new ATOM 0 HA VAL A 19 1.810 -4.402 -1.966 1.00 15.00 H new ATOM 0 HB VAL A 19 3.400 -6.857 -2.758 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.101 -5.459 -4.659 1.00 15.00 H new ATOM 0 HG12 VAL A 19 2.339 -5.704 -4.628 1.00 15.00 H new ATOM 0 HG13 VAL A 19 3.031 -4.157 -4.088 1.00 15.00 H new ATOM 0 HG21 VAL A 19 5.394 -5.417 -2.574 1.00 15.00 H new ATOM 0 HG22 VAL A 19 4.382 -4.114 -1.906 1.00 15.00 H new ATOM 0 HG23 VAL A 19 4.584 -5.634 -1.004 1.00 15.00 H new ATOM 138 N ARG A 20 -0.323 -5.548 -2.626 1.00 15.00 N ATOM 139 CA ARG A 20 -1.540 -6.155 -3.152 1.00 15.00 C ATOM 140 C ARG A 20 -1.782 -5.656 -4.575 1.00 15.00 C ATOM 141 O ARG A 20 -1.835 -4.455 -4.812 1.00 15.00 O ATOM 142 CB ARG A 20 -2.733 -5.789 -2.259 1.00 15.00 C ATOM 143 CG ARG A 20 -3.965 -6.656 -2.478 1.00 15.00 C ATOM 144 CD ARG A 20 -3.858 -7.987 -1.744 1.00 15.00 C ATOM 145 NE ARG A 20 -3.957 -7.827 -0.289 1.00 15.00 N ATOM 146 CZ ARG A 20 -3.367 -8.636 0.595 1.00 15.00 C ATOM 147 NH1 ARG A 20 -2.633 -9.661 0.179 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -3.529 -8.435 1.899 1.00 15.00 N ATOM 0 H ARG A 20 -0.426 -4.571 -2.352 1.00 15.00 H new ATOM 0 HA ARG A 20 -1.428 -7.239 -3.164 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.429 -5.867 -1.215 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -2.999 -4.747 -2.437 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -4.851 -6.122 -2.135 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -4.096 -6.839 -3.545 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -4.648 -8.655 -2.089 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -2.908 -8.461 -1.992 1.00 15.00 H new ATOM 0 HE ARG A 20 -4.511 -7.049 0.070 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -2.518 -9.834 -0.820 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -2.184 -10.276 0.858 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -4.106 -7.661 2.228 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -3.077 -9.055 2.571 1.00 15.00 H new ATOM 162 N HIS A 21 -1.929 -6.565 -5.524 1.00 15.00 N ATOM 163 CA HIS A 21 -2.074 -6.169 -6.921 1.00 15.00 C ATOM 164 C HIS A 21 -3.543 -5.956 -7.283 1.00 15.00 C ATOM 165 O HIS A 21 -4.377 -6.835 -7.070 1.00 15.00 O ATOM 166 CB HIS A 21 -1.457 -7.222 -7.843 1.00 15.00 C ATOM 167 CG HIS A 21 -1.071 -6.685 -9.188 1.00 15.00 C ATOM 168 ND1 HIS A 21 -1.951 -6.570 -10.245 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.112 -6.206 -9.638 1.00 15.00 C ATOM 170 CE1 HIS A 21 -1.323 -6.045 -11.282 1.00 15.00 C ATOM 171 NE2 HIS A 21 -0.073 -5.815 -10.938 1.00 15.00 N ATOM 0 H HIS A 21 -1.951 -7.571 -5.360 1.00 15.00 H new ATOM 0 HA HIS A 21 -1.546 -5.225 -7.056 1.00 15.00 H new ATOM 0 HB2 HIS A 21 -0.574 -7.643 -7.362 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -2.167 -8.038 -7.976 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.032 -6.143 -9.076 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -1.761 -5.839 -12.248 1.00 15.00 H new ATOM 0 HE2 HIS A 21 0.643 -5.411 -11.542 1.00 15.00 H new ATOM 180 N ALA A 22 -3.847 -4.788 -7.832 1.00 15.00 N ATOM 181 CA ALA A 22 -5.201 -4.471 -8.272 1.00 15.00 C ATOM 182 C ALA A 22 -5.311 -4.625 -9.786 1.00 15.00 C ATOM 183 O ALA A 22 -4.292 -4.631 -10.479 1.00 15.00 O ATOM 184 CB ALA A 22 -5.566 -3.047 -7.866 1.00 15.00 C ATOM 0 H ALA A 22 -3.171 -4.040 -7.984 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.895 -5.163 -7.795 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -6.579 -2.822 -8.200 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -5.512 -2.953 -6.781 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.868 -2.347 -8.326 1.00 15.00 H new ATOM 190 N PRO A 23 -6.545 -4.731 -10.324 1.00 15.00 N ATOM 191 CA PRO A 23 -6.790 -4.809 -11.777 1.00 15.00 C ATOM 192 C PRO A 23 -6.392 -3.526 -12.514 1.00 15.00 C ATOM 193 O PRO A 23 -6.621 -3.381 -13.716 1.00 15.00 O ATOM 194 CB PRO A 23 -8.306 -5.031 -11.883 1.00 15.00 C ATOM 195 CG PRO A 23 -8.728 -5.496 -10.532 1.00 15.00 C ATOM 196 CD PRO A 23 -7.802 -4.822 -9.563 1.00 15.00 C ATOM 0 HA PRO A 23 -6.196 -5.598 -12.237 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -8.820 -4.111 -12.161 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -8.543 -5.772 -12.646 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -9.766 -5.229 -10.332 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -8.657 -6.581 -10.451 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -8.169 -3.839 -9.269 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -7.680 -5.403 -8.649 1.00 15.00 H new ATOM 204 N ASN A 24 -5.779 -2.608 -11.777 1.00 15.00 N ATOM 205 CA ASN A 24 -5.296 -1.341 -12.319 1.00 15.00 C ATOM 206 C ASN A 24 -3.992 -1.552 -13.088 1.00 15.00 C ATOM 207 O ASN A 24 -3.369 -0.600 -13.558 1.00 15.00 O ATOM 208 CB ASN A 24 -5.090 -0.350 -11.164 1.00 15.00 C ATOM 209 CG ASN A 24 -4.844 1.083 -11.618 1.00 15.00 C ATOM 210 OD1 ASN A 24 -4.152 1.843 -10.941 1.00 15.00 O ATOM 211 ND2 ASN A 24 -5.417 1.467 -12.751 1.00 15.00 N ATOM 0 H ASN A 24 -5.601 -2.721 -10.779 1.00 15.00 H new ATOM 0 HA ASN A 24 -6.032 -0.937 -13.014 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -5.968 -0.371 -10.519 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -4.244 -0.680 -10.561 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -5.291 2.421 -13.088 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -5.984 0.808 -13.285 1.00 15.00 H new ATOM 218 N GLY A 25 -3.591 -2.816 -13.233 1.00 15.00 N ATOM 219 CA GLY A 25 -2.281 -3.117 -13.773 1.00 15.00 C ATOM 220 C GLY A 25 -1.220 -2.600 -12.839 1.00 15.00 C ATOM 221 O GLY A 25 -0.075 -2.364 -13.223 1.00 15.00 O ATOM 0 H GLY A 25 -4.151 -3.632 -12.986 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -2.170 -4.193 -13.906 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -2.168 -2.661 -14.756 1.00 15.00 H new ATOM 225 N ARG A 26 -1.627 -2.434 -11.592 1.00 15.00 N ATOM 226 CA ARG A 26 -0.825 -1.771 -10.596 1.00 15.00 C ATOM 227 C ARG A 26 -1.042 -2.414 -9.234 1.00 15.00 C ATOM 228 O ARG A 26 -2.176 -2.699 -8.848 1.00 15.00 O ATOM 229 CB ARG A 26 -1.204 -0.286 -10.535 1.00 15.00 C ATOM 230 CG ARG A 26 -0.510 0.469 -9.413 1.00 15.00 C ATOM 231 CD ARG A 26 -0.328 1.937 -9.756 1.00 15.00 C ATOM 232 NE ARG A 26 -1.600 2.615 -9.968 1.00 15.00 N ATOM 233 CZ ARG A 26 -1.720 3.879 -10.378 1.00 15.00 C ATOM 234 NH1 ARG A 26 -0.643 4.643 -10.538 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -2.924 4.386 -10.610 1.00 15.00 N ATOM 0 H ARG A 26 -2.530 -2.760 -11.247 1.00 15.00 H new ATOM 0 HA ARG A 26 0.227 -1.866 -10.866 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -0.956 0.184 -11.487 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -2.283 -0.199 -10.408 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -1.094 0.378 -8.497 1.00 15.00 H new ATOM 0 HG3 ARG A 26 0.462 0.017 -9.217 1.00 15.00 H new ATOM 0 HD2 ARG A 26 0.216 2.432 -8.951 1.00 15.00 H new ATOM 0 HD3 ARG A 26 0.283 2.025 -10.654 1.00 15.00 H new ATOM 0 HE ARG A 26 -2.456 2.088 -9.791 1.00 15.00 H new ATOM 0 HH11 ARG A 26 0.284 4.264 -10.347 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -0.744 5.608 -10.852 1.00 15.00 H new ATOM 0 HH21 ARG A 26 -3.755 3.810 -10.475 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -3.019 5.352 -10.923 1.00 15.00 H new ATOM 249 N PRO A 27 0.038 -2.653 -8.487 1.00 15.00 N ATOM 250 CA PRO A 27 -0.054 -3.080 -7.107 1.00 15.00 C ATOM 251 C PRO A 27 -0.092 -1.894 -6.154 1.00 15.00 C ATOM 252 O PRO A 27 0.821 -1.066 -6.132 1.00 15.00 O ATOM 253 CB PRO A 27 1.229 -3.883 -6.888 1.00 15.00 C ATOM 254 CG PRO A 27 2.146 -3.552 -8.027 1.00 15.00 C ATOM 255 CD PRO A 27 1.428 -2.594 -8.942 1.00 15.00 C ATOM 0 HA PRO A 27 -0.964 -3.649 -6.916 1.00 15.00 H new ATOM 0 HB2 PRO A 27 1.689 -3.625 -5.934 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.016 -4.952 -6.861 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.068 -3.105 -7.656 1.00 15.00 H new ATOM 0 HG3 PRO A 27 2.425 -4.457 -8.567 1.00 15.00 H new ATOM 0 HD2 PRO A 27 1.833 -1.585 -8.862 1.00 15.00 H new ATOM 0 HD3 PRO A 27 1.520 -2.893 -9.986 1.00 15.00 H new ATOM 263 N PHE A 28 -1.168 -1.804 -5.391 1.00 15.00 N ATOM 264 CA PHE A 28 -1.314 -0.751 -4.411 1.00 15.00 C ATOM 265 C PHE A 28 -0.730 -1.229 -3.080 1.00 15.00 C ATOM 266 O PHE A 28 -0.920 -2.381 -2.684 1.00 15.00 O ATOM 267 CB PHE A 28 -2.790 -0.344 -4.256 1.00 15.00 C ATOM 268 CG PHE A 28 -3.712 -1.434 -3.780 1.00 15.00 C ATOM 269 CD1 PHE A 28 -4.143 -2.427 -4.643 1.00 15.00 C ATOM 270 CD2 PHE A 28 -4.159 -1.453 -2.470 1.00 15.00 C ATOM 271 CE1 PHE A 28 -5.000 -3.420 -4.207 1.00 15.00 C ATOM 272 CE2 PHE A 28 -5.019 -2.441 -2.031 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.438 -3.426 -2.899 1.00 15.00 C ATOM 0 H PHE A 28 -1.954 -2.452 -5.435 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.771 0.133 -4.745 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.848 0.490 -3.556 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -3.152 0.021 -5.217 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -3.806 -2.426 -5.669 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -3.832 -0.687 -1.783 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -5.326 -4.190 -4.890 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.363 -2.441 -1.007 1.00 15.00 H new ATOM 0 HZ PHE A 28 -6.108 -4.201 -2.556 1.00 15.00 H new ATOM 283 N PHE A 29 -0.034 -0.342 -2.396 1.00 15.00 N ATOM 284 CA PHE A 29 0.657 -0.688 -1.163 1.00 15.00 C ATOM 285 C PHE A 29 -0.239 -0.482 0.025 1.00 15.00 C ATOM 286 O PHE A 29 -0.961 0.513 0.096 1.00 15.00 O ATOM 287 CB PHE A 29 1.907 0.165 -1.031 1.00 15.00 C ATOM 288 CG PHE A 29 2.889 -0.143 -2.111 1.00 15.00 C ATOM 289 CD1 PHE A 29 3.738 -1.229 -1.998 1.00 15.00 C ATOM 290 CD2 PHE A 29 2.922 0.622 -3.265 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.615 -1.547 -3.012 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.794 0.304 -4.291 1.00 15.00 C ATOM 293 CZ PHE A 29 4.642 -0.783 -4.162 1.00 15.00 C ATOM 0 H PHE A 29 0.070 0.634 -2.675 1.00 15.00 H new ATOM 0 HA PHE A 29 0.936 -1.741 -1.197 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.636 1.220 -1.073 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.367 -0.008 -0.058 1.00 15.00 H new ATOM 0 HD1 PHE A 29 3.713 -1.835 -1.104 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.263 1.472 -3.365 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.280 -2.392 -2.908 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.813 0.902 -5.190 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.324 -1.033 -4.961 1.00 15.00 H new ATOM 303 N ILE A 30 -0.193 -1.410 0.970 1.00 15.00 N ATOM 304 CA ILE A 30 -1.125 -1.349 2.067 1.00 15.00 C ATOM 305 C ILE A 30 -0.503 -1.548 3.441 1.00 15.00 C ATOM 306 O ILE A 30 0.118 -2.564 3.727 1.00 15.00 O ATOM 307 CB ILE A 30 -2.277 -2.362 1.887 1.00 15.00 C ATOM 308 CG1 ILE A 30 -1.733 -3.741 1.511 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.261 -1.877 0.842 1.00 15.00 C ATOM 310 CD1 ILE A 30 -2.799 -4.807 1.411 1.00 15.00 C ATOM 0 H ILE A 30 0.463 -2.191 0.994 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.507 -0.328 2.036 1.00 15.00 H new ATOM 0 HB ILE A 30 -2.802 -2.448 2.838 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -1.213 -3.669 0.556 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -0.995 -4.046 2.253 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -4.064 -2.606 0.732 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.680 -0.920 1.153 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.748 -1.755 -0.112 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.339 -5.757 1.141 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.304 -4.908 2.372 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.525 -4.525 0.648 1.00 15.00 H new ATOM 322 N ASP A 31 -0.737 -0.565 4.298 1.00 15.00 N ATOM 323 CA ASP A 31 -0.293 -0.614 5.679 1.00 15.00 C ATOM 324 C ASP A 31 -1.371 -1.253 6.529 1.00 15.00 C ATOM 325 O ASP A 31 -2.504 -0.769 6.575 1.00 15.00 O ATOM 326 CB ASP A 31 -0.002 0.792 6.198 1.00 15.00 C ATOM 327 CG ASP A 31 0.302 0.808 7.680 1.00 15.00 C ATOM 328 OD1 ASP A 31 1.437 0.469 8.062 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -0.601 1.142 8.472 1.00 15.00 O ATOM 0 H ASP A 31 -1.240 0.288 4.053 1.00 15.00 H new ATOM 0 HA ASP A 31 0.622 -1.203 5.735 1.00 15.00 H new ATOM 0 HB2 ASP A 31 0.844 1.210 5.652 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.860 1.435 5.999 1.00 15.00 H new ATOM 334 N HIS A 32 -1.028 -2.346 7.188 1.00 15.00 N ATOM 335 CA HIS A 32 -2.005 -3.100 7.966 1.00 15.00 C ATOM 336 C HIS A 32 -2.196 -2.508 9.355 1.00 15.00 C ATOM 337 O HIS A 32 -3.066 -2.946 10.102 1.00 15.00 O ATOM 338 CB HIS A 32 -1.602 -4.576 8.070 1.00 15.00 C ATOM 339 CG HIS A 32 -1.857 -5.350 6.813 1.00 15.00 C ATOM 340 ND1 HIS A 32 -2.757 -6.389 6.740 1.00 15.00 N ATOM 341 CD2 HIS A 32 -1.352 -5.207 5.567 1.00 15.00 C ATOM 342 CE1 HIS A 32 -2.800 -6.843 5.503 1.00 15.00 C ATOM 343 NE2 HIS A 32 -1.958 -6.144 4.768 1.00 15.00 N ATOM 0 H HIS A 32 -0.084 -2.733 7.202 1.00 15.00 H new ATOM 0 HA HIS A 32 -2.957 -3.033 7.439 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.543 -4.640 8.319 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -2.151 -5.038 8.891 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -3.305 -6.751 7.521 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -0.608 -4.488 5.257 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -3.422 -7.653 5.150 1.00 15.00 H new ATOM 352 N ASN A 33 -1.404 -1.498 9.686 1.00 15.00 N ATOM 353 CA ASN A 33 -1.472 -0.883 11.005 1.00 15.00 C ATOM 354 C ASN A 33 -2.607 0.131 11.067 1.00 15.00 C ATOM 355 O ASN A 33 -3.512 0.021 11.891 1.00 15.00 O ATOM 356 CB ASN A 33 -0.148 -0.191 11.359 1.00 15.00 C ATOM 357 CG ASN A 33 1.050 -1.117 11.275 1.00 15.00 C ATOM 358 OD1 ASN A 33 1.342 -1.860 12.214 1.00 15.00 O ATOM 359 ND2 ASN A 33 1.777 -1.060 10.169 1.00 15.00 N ATOM 0 H ASN A 33 -0.709 -1.088 9.062 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.659 -1.676 11.729 1.00 15.00 H new ATOM 0 HB2 ASN A 33 0.005 0.653 10.686 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -0.216 0.215 12.368 1.00 15.00 H new ATOM 0 HD21 ASN A 33 2.609 -1.643 10.075 1.00 15.00 H new ATOM 0 HD22 ASN A 33 1.505 -0.433 9.412 1.00 15.00 H new ATOM 366 N THR A 34 -2.558 1.110 10.181 1.00 15.00 N ATOM 367 CA THR A 34 -3.519 2.202 10.197 1.00 15.00 C ATOM 368 C THR A 34 -4.537 2.052 9.064 1.00 15.00 C ATOM 369 O THR A 34 -5.445 2.870 8.925 1.00 15.00 O ATOM 370 CB THR A 34 -2.789 3.554 10.058 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.579 3.528 10.834 1.00 15.00 O ATOM 372 CG2 THR A 34 -3.667 4.704 10.532 1.00 15.00 C ATOM 0 H THR A 34 -1.861 1.172 9.439 1.00 15.00 H new ATOM 0 HA THR A 34 -4.049 2.171 11.149 1.00 15.00 H new ATOM 0 HB THR A 34 -2.556 3.710 9.005 1.00 15.00 H new ATOM 0 HG1 THR A 34 -1.114 4.386 10.744 1.00 15.00 H new ATOM 0 HG21 THR A 34 -3.126 5.644 10.422 1.00 15.00 H new ATOM 0 HG22 THR A 34 -4.577 4.737 9.934 1.00 15.00 H new ATOM 0 HG23 THR A 34 -3.927 4.555 11.580 1.00 15.00 H new ATOM 380 N LYS A 35 -4.397 0.975 8.289 1.00 15.00 N ATOM 381 CA LYS A 35 -5.186 0.763 7.082 1.00 15.00 C ATOM 382 C LYS A 35 -5.068 1.960 6.128 1.00 15.00 C ATOM 383 O LYS A 35 -5.833 2.920 6.212 1.00 15.00 O ATOM 384 CB LYS A 35 -6.661 0.464 7.412 1.00 15.00 C ATOM 385 CG LYS A 35 -6.887 -0.809 8.232 1.00 15.00 C ATOM 386 CD LYS A 35 -6.704 -0.572 9.728 1.00 15.00 C ATOM 387 CE LYS A 35 -7.152 -1.772 10.555 1.00 15.00 C ATOM 388 NZ LYS A 35 -6.151 -2.877 10.571 1.00 15.00 N1+ ATOM 0 H LYS A 35 -3.732 0.227 8.484 1.00 15.00 H new ATOM 0 HA LYS A 35 -4.779 -0.113 6.577 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -7.076 1.311 7.959 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.219 0.383 6.479 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -7.893 -1.185 8.046 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -6.192 -1.581 7.901 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -5.655 -0.360 9.936 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -7.273 0.308 10.028 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -7.345 -1.449 11.578 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -8.094 -2.149 10.157 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -6.392 -3.553 11.324 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -6.157 -3.365 9.652 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -5.204 -2.485 10.748 1.00 15.00 H new ATOM 402 N THR A 36 -4.064 1.921 5.256 1.00 15.00 N ATOM 403 CA THR A 36 -3.854 2.984 4.273 1.00 15.00 C ATOM 404 C THR A 36 -3.351 2.407 2.941 1.00 15.00 C ATOM 405 O THR A 36 -2.544 1.474 2.934 1.00 15.00 O ATOM 406 CB THR A 36 -2.840 4.021 4.805 1.00 15.00 C ATOM 407 OG1 THR A 36 -3.196 4.405 6.143 1.00 15.00 O ATOM 408 CG2 THR A 36 -2.800 5.259 3.920 1.00 15.00 C ATOM 0 H THR A 36 -3.381 1.164 5.209 1.00 15.00 H new ATOM 0 HA THR A 36 -4.812 3.475 4.103 1.00 15.00 H new ATOM 0 HB THR A 36 -1.852 3.560 4.799 1.00 15.00 H new ATOM 0 HG1 THR A 36 -2.550 5.062 6.478 1.00 15.00 H new ATOM 0 HG21 THR A 36 -2.077 5.970 4.321 1.00 15.00 H new ATOM 0 HG22 THR A 36 -2.507 4.974 2.909 1.00 15.00 H new ATOM 0 HG23 THR A 36 -3.787 5.721 3.895 1.00 15.00 H new ATOM 416 N THR A 37 -3.841 2.954 1.825 1.00 15.00 N ATOM 417 CA THR A 37 -3.464 2.483 0.489 1.00 15.00 C ATOM 418 C THR A 37 -2.639 3.528 -0.269 1.00 15.00 C ATOM 419 O THR A 37 -3.039 4.690 -0.383 1.00 15.00 O ATOM 420 CB THR A 37 -4.711 2.129 -0.357 1.00 15.00 C ATOM 421 OG1 THR A 37 -5.701 3.160 -0.238 1.00 15.00 O ATOM 422 CG2 THR A 37 -5.311 0.802 0.071 1.00 15.00 C ATOM 0 H THR A 37 -4.504 3.729 1.821 1.00 15.00 H new ATOM 0 HA THR A 37 -2.859 1.589 0.639 1.00 15.00 H new ATOM 0 HB THR A 37 -4.392 2.045 -1.396 1.00 15.00 H new ATOM 0 HG1 THR A 37 -6.595 2.759 -0.256 1.00 15.00 H new ATOM 0 HG21 THR A 37 -6.185 0.583 -0.543 1.00 15.00 H new ATOM 0 HG22 THR A 37 -4.572 0.011 -0.055 1.00 15.00 H new ATOM 0 HG23 THR A 37 -5.608 0.858 1.118 1.00 15.00 H new ATOM 430 N THR A 38 -1.490 3.117 -0.792 1.00 15.00 N ATOM 431 CA THR A 38 -0.650 4.017 -1.573 1.00 15.00 C ATOM 432 C THR A 38 -0.312 3.433 -2.937 1.00 15.00 C ATOM 433 O THR A 38 0.263 2.355 -3.033 1.00 15.00 O ATOM 434 CB THR A 38 0.651 4.374 -0.824 1.00 15.00 C ATOM 435 OG1 THR A 38 1.395 3.191 -0.514 1.00 15.00 O ATOM 436 CG2 THR A 38 0.347 5.125 0.459 1.00 15.00 C ATOM 0 H THR A 38 -1.120 2.172 -0.690 1.00 15.00 H new ATOM 0 HA THR A 38 -1.229 4.929 -1.721 1.00 15.00 H new ATOM 0 HB THR A 38 1.245 5.012 -1.478 1.00 15.00 H new ATOM 0 HG1 THR A 38 1.138 2.866 0.374 1.00 15.00 H new ATOM 0 HG21 THR A 38 1.280 5.366 0.969 1.00 15.00 H new ATOM 0 HG22 THR A 38 -0.186 6.046 0.224 1.00 15.00 H new ATOM 0 HG23 THR A 38 -0.271 4.503 1.107 1.00 15.00 H new ATOM 444 N TRP A 39 -0.677 4.146 -3.999 1.00 15.00 N ATOM 445 CA TRP A 39 -0.315 3.727 -5.350 1.00 15.00 C ATOM 446 C TRP A 39 1.178 3.960 -5.586 1.00 15.00 C ATOM 447 O TRP A 39 1.756 3.464 -6.556 1.00 15.00 O ATOM 448 CB TRP A 39 -1.134 4.475 -6.406 1.00 15.00 C ATOM 449 CG TRP A 39 -2.604 4.178 -6.369 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.587 4.982 -5.867 1.00 15.00 C ATOM 451 CD2 TRP A 39 -3.262 2.998 -6.858 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.813 4.383 -6.022 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.641 3.165 -6.626 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.823 1.820 -7.474 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -5.578 2.200 -6.987 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -3.750 0.868 -7.832 1.00 15.00 C ATOM 457 CH2 TRP A 39 -5.117 1.059 -7.589 1.00 15.00 C ATOM 0 H TRP A 39 -1.218 5.009 -3.952 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.537 2.664 -5.443 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.988 5.547 -6.271 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.749 4.223 -7.394 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -3.424 5.949 -5.414 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.707 4.780 -5.734 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.772 1.661 -7.665 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -6.631 2.346 -6.799 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -3.418 -0.043 -8.309 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -5.820 0.293 -7.882 1.00 15.00 H new ATOM 468 N GLU A 40 1.780 4.747 -4.705 1.00 15.00 N ATOM 469 CA GLU A 40 3.214 4.978 -4.728 1.00 15.00 C ATOM 470 C GLU A 40 3.882 4.167 -3.628 1.00 15.00 C ATOM 471 O GLU A 40 3.300 3.964 -2.561 1.00 15.00 O ATOM 472 CB GLU A 40 3.522 6.465 -4.542 1.00 15.00 C ATOM 473 CG GLU A 40 2.903 7.354 -5.606 1.00 15.00 C ATOM 474 CD GLU A 40 3.445 8.766 -5.568 1.00 15.00 C ATOM 475 OE1 GLU A 40 2.939 9.587 -4.776 1.00 15.00 O ATOM 476 OE2 GLU A 40 4.374 9.065 -6.343 1.00 15.00 O1- ATOM 0 H GLU A 40 1.290 5.240 -3.959 1.00 15.00 H new ATOM 0 HA GLU A 40 3.604 4.663 -5.696 1.00 15.00 H new ATOM 0 HB2 GLU A 40 3.163 6.782 -3.563 1.00 15.00 H new ATOM 0 HB3 GLU A 40 4.603 6.607 -4.546 1.00 15.00 H new ATOM 0 HG2 GLU A 40 3.090 6.923 -6.589 1.00 15.00 H new ATOM 0 HG3 GLU A 40 1.822 7.379 -5.470 1.00 15.00 H new ATOM 483 N ASP A 41 5.102 3.719 -3.889 1.00 15.00 N ATOM 484 CA ASP A 41 5.844 2.908 -2.931 1.00 15.00 C ATOM 485 C ASP A 41 6.162 3.722 -1.677 1.00 15.00 C ATOM 486 O ASP A 41 6.806 4.771 -1.755 1.00 15.00 O ATOM 487 CB ASP A 41 7.139 2.395 -3.567 1.00 15.00 C ATOM 488 CG ASP A 41 7.775 1.264 -2.782 1.00 15.00 C ATOM 489 OD1 ASP A 41 7.971 1.415 -1.561 1.00 15.00 O1- ATOM 490 OD2 ASP A 41 8.075 0.212 -3.392 1.00 15.00 O ATOM 0 H ASP A 41 5.601 3.904 -4.759 1.00 15.00 H new ATOM 0 HA ASP A 41 5.228 2.055 -2.646 1.00 15.00 H new ATOM 0 HB2 ASP A 41 6.929 2.054 -4.581 1.00 15.00 H new ATOM 0 HB3 ASP A 41 7.849 3.218 -3.648 1.00 15.00 H new ATOM 495 N PRO A 42 5.705 3.250 -0.502 1.00 15.00 N ATOM 496 CA PRO A 42 5.913 3.933 0.782 1.00 15.00 C ATOM 497 C PRO A 42 7.382 4.117 1.152 1.00 15.00 C ATOM 498 O PRO A 42 7.689 4.795 2.128 1.00 15.00 O ATOM 499 CB PRO A 42 5.225 3.031 1.805 1.00 15.00 C ATOM 500 CG PRO A 42 5.094 1.715 1.129 1.00 15.00 C ATOM 501 CD PRO A 42 4.922 2.017 -0.329 1.00 15.00 C ATOM 0 HA PRO A 42 5.512 4.946 0.741 1.00 15.00 H new ATOM 0 HB2 PRO A 42 5.814 2.949 2.718 1.00 15.00 H new ATOM 0 HB3 PRO A 42 4.250 3.428 2.089 1.00 15.00 H new ATOM 0 HG2 PRO A 42 5.977 1.099 1.299 1.00 15.00 H new ATOM 0 HG3 PRO A 42 4.239 1.160 1.516 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.297 1.208 -0.956 1.00 15.00 H new ATOM 0 HD3 PRO A 42 3.874 2.163 -0.591 1.00 15.00 H new ATOM 618 N PRO B 114 -8.010 5.618 -4.809 1.00 15.00 N ATOM 619 CA PRO B 114 -7.423 4.879 -3.686 1.00 15.00 C ATOM 620 C PRO B 114 -8.411 3.878 -3.097 1.00 15.00 C ATOM 621 O PRO B 114 -9.513 4.248 -2.681 1.00 15.00 O ATOM 622 CB PRO B 114 -7.093 5.972 -2.670 1.00 15.00 C ATOM 623 CG PRO B 114 -6.897 7.198 -3.489 1.00 15.00 C ATOM 624 CD PRO B 114 -7.841 7.077 -4.653 1.00 15.00 C ATOM 0 HA PRO B 114 -6.554 4.292 -3.984 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -7.901 6.101 -1.950 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -6.196 5.727 -2.102 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -7.110 8.094 -2.906 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -5.865 7.278 -3.831 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -8.791 7.572 -4.452 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -7.428 7.532 -5.554 1.00 15.00 H new ATOM 632 N PRO B 115 -8.037 2.591 -3.076 1.00 15.00 N ATOM 633 CA PRO B 115 -8.909 1.524 -2.591 1.00 15.00 C ATOM 634 C PRO B 115 -9.274 1.692 -1.125 1.00 15.00 C ATOM 635 O PRO B 115 -8.416 1.986 -0.285 1.00 15.00 O ATOM 636 CB PRO B 115 -8.081 0.250 -2.785 1.00 15.00 C ATOM 637 CG PRO B 115 -7.021 0.620 -3.761 1.00 15.00 C ATOM 638 CD PRO B 115 -6.738 2.075 -3.529 1.00 15.00 C ATOM 0 HA PRO B 115 -9.859 1.514 -3.126 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -7.649 -0.086 -1.843 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -8.697 -0.566 -3.163 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.124 0.019 -3.610 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -7.354 0.445 -4.784 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -5.961 2.221 -2.779 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -6.400 2.572 -4.439 1.00 15.00 H new ATOM 646 N GLU B 116 -10.549 1.499 -0.833 1.00 15.00 N ATOM 647 CA GLU B 116 -11.043 1.545 0.532 1.00 15.00 C ATOM 648 C GLU B 116 -10.443 0.400 1.340 1.00 15.00 C ATOM 649 O GLU B 116 -10.618 -0.775 1.010 1.00 15.00 O ATOM 650 CB GLU B 116 -12.573 1.496 0.527 1.00 15.00 C ATOM 651 CG GLU B 116 -13.145 0.533 -0.500 1.00 15.00 C ATOM 652 CD GLU B 116 -14.634 0.707 -0.695 1.00 15.00 C ATOM 653 OE1 GLU B 116 -15.042 1.674 -1.368 1.00 15.00 O ATOM 654 OE2 GLU B 116 -15.406 -0.129 -0.190 1.00 15.00 O1- ATOM 0 H GLU B 116 -11.267 1.307 -1.531 1.00 15.00 H new ATOM 0 HA GLU B 116 -10.739 2.478 1.005 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -12.923 1.207 1.518 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -12.960 2.496 0.331 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -12.638 0.681 -1.453 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -12.941 -0.491 -0.186 1.00 15.00 H new ATOM 661 N TYR B 117 -9.724 0.751 2.391 1.00 15.00 N ATOM 662 CA TYR B 117 -8.909 -0.212 3.111 1.00 15.00 C ATOM 663 C TYR B 117 -9.579 -0.658 4.405 1.00 15.00 C ATOM 664 O TYR B 117 -9.920 0.164 5.253 1.00 15.00 O ATOM 665 CB TYR B 117 -7.546 0.407 3.437 1.00 15.00 C ATOM 666 CG TYR B 117 -6.477 -0.580 3.876 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.790 -1.755 4.551 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.145 -0.321 3.627 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.810 -2.632 4.956 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.160 -1.190 4.033 1.00 15.00 C ATOM 671 CZ TYR B 117 -4.496 -2.343 4.695 1.00 15.00 C ATOM 672 OH TYR B 117 -3.511 -3.201 5.106 1.00 15.00 O ATOM 0 H TYR B 117 -9.688 1.699 2.766 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.784 -1.086 2.472 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -7.187 0.940 2.557 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -7.680 1.148 4.225 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.824 -1.984 4.762 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -4.871 0.582 3.103 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -6.074 -3.541 5.476 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -3.123 -0.965 3.831 1.00 15.00 H new ATOM 0 HH TYR B 117 -3.647 -4.078 4.691 1.00 15.00 H new ATOM 682 N MET B 118 -9.748 -1.964 4.545 1.00 15.00 N ATOM 683 CA MET B 118 -10.088 -2.559 5.826 1.00 15.00 C ATOM 684 C MET B 118 -9.596 -4.008 5.879 1.00 15.00 C ATOM 685 O MET B 118 -10.199 -4.915 5.307 1.00 15.00 O ATOM 686 CB MET B 118 -11.598 -2.477 6.115 1.00 15.00 C ATOM 687 CG MET B 118 -12.477 -3.113 5.046 1.00 15.00 C ATOM 688 SD MET B 118 -14.225 -3.110 5.487 1.00 15.00 S ATOM 689 CE MET B 118 -14.921 -4.012 4.104 1.00 15.00 C ATOM 0 H MET B 118 -9.654 -2.634 3.782 1.00 15.00 H new ATOM 0 HA MET B 118 -9.585 -1.987 6.606 1.00 15.00 H new ATOM 0 HB2 MET B 118 -11.800 -2.962 7.070 1.00 15.00 H new ATOM 0 HB3 MET B 118 -11.879 -1.429 6.223 1.00 15.00 H new ATOM 0 HG2 MET B 118 -12.343 -2.578 4.106 1.00 15.00 H new ATOM 0 HG3 MET B 118 -12.151 -4.139 4.877 1.00 15.00 H new ATOM 0 HE1 MET B 118 -16.001 -4.095 4.230 1.00 15.00 H new ATOM 0 HE2 MET B 118 -14.704 -3.481 3.177 1.00 15.00 H new ATOM 0 HE3 MET B 118 -14.483 -5.009 4.062 1.00 15.00 H new ATOM 699 N GLU B 119 -8.449 -4.191 6.514 1.00 15.00 N ATOM 700 CA GLU B 119 -7.852 -5.509 6.698 1.00 15.00 C ATOM 701 C GLU B 119 -7.337 -5.635 8.122 1.00 15.00 C ATOM 702 O GLU B 119 -6.645 -4.735 8.609 1.00 15.00 O ATOM 703 CB GLU B 119 -6.699 -5.737 5.713 1.00 15.00 C ATOM 704 CG GLU B 119 -7.147 -5.987 4.282 1.00 15.00 C ATOM 705 CD GLU B 119 -5.983 -6.186 3.329 1.00 15.00 C ATOM 706 OE1 GLU B 119 -5.178 -7.116 3.548 1.00 15.00 O ATOM 707 OE2 GLU B 119 -5.878 -5.425 2.349 1.00 15.00 O1- ATOM 0 H GLU B 119 -7.903 -3.430 6.918 1.00 15.00 H new ATOM 0 HA GLU B 119 -8.616 -6.263 6.509 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -6.043 -4.867 5.730 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -6.109 -6.588 6.052 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -7.788 -6.868 4.255 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -7.749 -5.145 3.942 1.00 15.00 H new ATOM 714 N ALA B 120 -7.669 -6.753 8.764 1.00 15.00 N ATOM 715 CA ALA B 120 -7.297 -7.012 10.152 1.00 15.00 C ATOM 716 C ALA B 120 -7.989 -6.026 11.085 1.00 15.00 C ATOM 717 O ALA B 120 -7.341 -5.054 11.528 1.00 15.00 O ATOM 718 CB ALA B 120 -5.785 -6.975 10.336 1.00 15.00 C ATOM 719 OXT ALA B 120 -9.195 -6.216 11.350 1.00 15.00 O ATOM 0 H ALA B 120 -8.205 -7.507 8.334 1.00 15.00 H new ATOM 0 HA ALA B 120 -7.632 -8.017 10.409 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -5.541 -7.171 11.380 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -5.323 -7.735 9.706 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -5.408 -5.992 10.054 1.00 15.00 H new