USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 332 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 18 CYS SG : rot 115:sc= -0.0314 USER MOD Set 1.2: A 37 CYS SG : rot 10:sc= 0.344 USER MOD Set 2.1: A 4 CYS SG : rot -53:sc= 1.64 USER MOD Set 2.2: A 11 CYS SG : rot -34:sc= 0.591 USER MOD Set 2.3: A 30 CYS SG : rot -4:sc= 1.2 USER MOD Set 2.4: A 36 CYS SG : rot 110:sc= -1.2 USER MOD Set 3.1: A 3 GLN : amide:sc= -0.0643 K(o=-0.13,f=-3) USER MOD Set 3.2: A 28 MET CE :methyl 149:sc= -0.0685 (180deg=-1.55!) USER MOD Single : A 1 TYR N :NH3+ 149:sc= 0.00127 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.161 K(o=-0.16,f=-0.88) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0119) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0.00436 USER MOD Single : A 27 LYS NZ :NH3+ -168:sc= 0.394 (180deg=0.339) USER MOD Single : A 35 LYS NZ :NH3+ -113:sc= -0.935 (180deg=-5.12!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0.0864 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.384 -6.082 -4.038 1.00 0.00 N ATOM 2 CA TYR A 1 -8.988 -6.295 -4.430 1.00 0.00 C ATOM 3 C TYR A 1 -8.937 -6.649 -5.909 1.00 0.00 C ATOM 4 O TYR A 1 -9.609 -7.580 -6.337 1.00 0.00 O ATOM 5 CB TYR A 1 -8.297 -7.374 -3.571 1.00 0.00 C ATOM 6 CG TYR A 1 -8.644 -8.820 -3.895 1.00 0.00 C ATOM 7 CD1 TYR A 1 -7.927 -9.504 -4.899 1.00 0.00 C ATOM 8 CD2 TYR A 1 -9.691 -9.476 -3.223 1.00 0.00 C ATOM 9 CE1 TYR A 1 -8.277 -10.815 -5.260 1.00 0.00 C ATOM 10 CE2 TYR A 1 -10.037 -10.793 -3.569 1.00 0.00 C ATOM 11 CZ TYR A 1 -9.330 -11.471 -4.585 1.00 0.00 C ATOM 12 OH TYR A 1 -9.629 -12.769 -4.861 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.511 -6.356 -3.043 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.628 -5.078 -4.154 1.00 0.00 H new ATOM 0 H3 TYR A 1 -11.005 -6.661 -4.639 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.435 -5.372 -4.257 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.219 -7.251 -3.670 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.544 -7.189 -2.526 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -7.101 -9.015 -5.394 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -10.231 -8.966 -2.439 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -7.743 -11.320 -6.051 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -10.847 -11.289 -3.055 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.380 -13.058 -4.302 1.00 0.00 H new ATOM 22 N LYS A 2 -8.113 -5.940 -6.687 1.00 0.00 N ATOM 23 CA LYS A 2 -7.466 -6.453 -7.894 1.00 0.00 C ATOM 24 C LYS A 2 -6.202 -5.636 -8.101 1.00 0.00 C ATOM 25 O LYS A 2 -5.125 -6.099 -7.754 1.00 0.00 O ATOM 26 CB LYS A 2 -8.348 -6.418 -9.166 1.00 0.00 C ATOM 27 CG LYS A 2 -9.457 -7.485 -9.253 1.00 0.00 C ATOM 28 CD LYS A 2 -9.724 -7.940 -10.693 1.00 0.00 C ATOM 29 CE LYS A 2 -8.669 -8.960 -11.151 1.00 0.00 C ATOM 30 NZ LYS A 2 -8.852 -9.385 -12.556 1.00 0.00 N ATOM 0 H LYS A 2 -7.873 -4.969 -6.488 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.257 -7.512 -7.740 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.813 -5.434 -9.234 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.700 -6.525 -10.036 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.175 -8.348 -8.649 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.376 -7.084 -8.826 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.717 -8.383 -10.760 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.714 -7.077 -11.359 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.676 -8.526 -11.034 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.712 -9.836 -10.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.114 -10.072 -12.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.788 -9.826 -12.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.784 -8.557 -13.181 1.00 0.00 H new ATOM 44 N GLN A 3 -6.333 -4.390 -8.569 1.00 0.00 N ATOM 45 CA GLN A 3 -5.236 -3.485 -8.929 1.00 0.00 C ATOM 46 C GLN A 3 -4.122 -3.454 -7.877 1.00 0.00 C ATOM 47 O GLN A 3 -2.949 -3.536 -8.235 1.00 0.00 O ATOM 48 CB GLN A 3 -5.814 -2.072 -9.109 1.00 0.00 C ATOM 49 CG GLN A 3 -6.597 -1.858 -10.416 1.00 0.00 C ATOM 50 CD GLN A 3 -5.691 -1.681 -11.639 1.00 0.00 C ATOM 51 OE1 GLN A 3 -4.656 -1.010 -11.590 1.00 0.00 O ATOM 52 NE2 GLN A 3 -6.047 -2.266 -12.767 1.00 0.00 N ATOM 0 H GLN A 3 -7.249 -3.965 -8.714 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.786 -3.850 -9.852 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -6.472 -1.854 -8.268 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -4.996 -1.352 -9.070 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -7.257 -2.710 -10.581 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -7.232 -0.978 -10.312 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.902 -2.820 -12.806 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.467 -2.164 -13.600 1.00 0.00 H new ATOM 61 N CYS A 4 -4.476 -3.326 -6.594 1.00 0.00 N ATOM 62 CA CYS A 4 -3.556 -3.377 -5.456 1.00 0.00 C ATOM 63 C CYS A 4 -2.751 -4.683 -5.481 1.00 0.00 C ATOM 64 O CYS A 4 -1.533 -4.654 -5.690 1.00 0.00 O ATOM 65 CB CYS A 4 -4.363 -3.209 -4.166 1.00 0.00 C ATOM 66 SG CYS A 4 -4.173 -1.684 -3.239 1.00 0.00 S ATOM 0 H CYS A 4 -5.445 -3.179 -6.311 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.831 -2.565 -5.513 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.418 -3.317 -4.417 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.107 -4.036 -3.503 1.00 0.00 H new ATOM 0 HG CYS A 4 -2.911 -1.468 -3.014 1.00 0.00 H new ATOM 71 N HIS A 5 -3.432 -5.831 -5.360 1.00 0.00 N ATOM 72 CA HIS A 5 -2.783 -7.140 -5.365 1.00 0.00 C ATOM 73 C HIS A 5 -1.962 -7.335 -6.645 1.00 0.00 C ATOM 74 O HIS A 5 -0.905 -7.965 -6.600 1.00 0.00 O ATOM 75 CB HIS A 5 -3.821 -8.257 -5.181 1.00 0.00 C ATOM 76 CG HIS A 5 -4.446 -8.372 -3.803 1.00 0.00 C ATOM 77 ND1 HIS A 5 -5.140 -9.473 -3.355 1.00 0.00 N ATOM 78 CD2 HIS A 5 -4.470 -7.446 -2.787 1.00 0.00 C ATOM 79 CE1 HIS A 5 -5.600 -9.214 -2.122 1.00 0.00 C ATOM 80 NE2 HIS A 5 -5.204 -7.994 -1.726 1.00 0.00 N ATOM 0 H HIS A 5 -4.446 -5.873 -5.256 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.092 -7.189 -4.524 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.619 -8.106 -5.907 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.347 -9.208 -5.422 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.006 -6.471 -2.803 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.202 -9.890 -1.533 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.399 -7.552 -0.828 1.00 0.00 H new ATOM 88 N LYS A 6 -2.379 -6.741 -7.769 1.00 0.00 N ATOM 89 CA LYS A 6 -1.684 -6.841 -9.045 1.00 0.00 C ATOM 90 C LYS A 6 -0.260 -6.293 -8.990 1.00 0.00 C ATOM 91 O LYS A 6 0.604 -6.845 -9.671 1.00 0.00 O ATOM 92 CB LYS A 6 -2.507 -6.189 -10.175 1.00 0.00 C ATOM 93 CG LYS A 6 -2.206 -6.839 -11.541 1.00 0.00 C ATOM 94 CD LYS A 6 -1.629 -5.889 -12.600 1.00 0.00 C ATOM 95 CE LYS A 6 -2.719 -5.209 -13.441 1.00 0.00 C ATOM 96 NZ LYS A 6 -2.267 -4.970 -14.830 1.00 0.00 N ATOM 0 H LYS A 6 -3.223 -6.170 -7.812 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.586 -7.903 -9.269 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.570 -6.282 -9.953 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.283 -5.123 -10.221 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.504 -7.659 -11.389 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.126 -7.275 -11.929 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.026 -5.126 -12.108 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.963 -6.446 -13.258 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.613 -5.832 -13.451 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.996 -4.261 -12.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.028 -4.510 -15.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.428 -4.355 -14.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.026 -5.877 -15.278 1.00 0.00 H new ATOM 110 N LYS A 7 0.040 -5.266 -8.179 1.00 0.00 N ATOM 111 CA LYS A 7 1.423 -4.791 -8.008 1.00 0.00 C ATOM 112 C LYS A 7 2.159 -5.537 -6.885 1.00 0.00 C ATOM 113 O LYS A 7 3.265 -5.145 -6.522 1.00 0.00 O ATOM 114 CB LYS A 7 1.474 -3.276 -7.776 1.00 0.00 C ATOM 115 CG LYS A 7 2.764 -2.621 -8.250 1.00 0.00 C ATOM 116 CD LYS A 7 2.477 -1.210 -8.788 1.00 0.00 C ATOM 117 CE LYS A 7 3.829 -0.527 -8.809 1.00 0.00 C ATOM 118 NZ LYS A 7 3.839 0.898 -9.213 1.00 0.00 N ATOM 0 H LYS A 7 -0.652 -4.751 -7.634 1.00 0.00 H new ATOM 0 HA LYS A 7 1.943 -5.010 -8.941 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.632 -2.811 -8.290 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.347 -3.077 -6.712 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.476 -2.566 -7.427 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.224 -3.229 -9.029 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.036 -1.248 -9.784 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.774 -0.677 -8.148 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.266 -0.603 -7.813 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.481 -1.079 -9.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.810 1.268 -9.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.490 0.985 -10.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.224 1.444 -8.576 1.00 0.00 H new ATOM 132 N GLY A 8 1.539 -6.551 -6.276 1.00 0.00 N ATOM 133 CA GLY A 8 2.005 -7.217 -5.063 1.00 0.00 C ATOM 134 C GLY A 8 1.481 -6.549 -3.793 1.00 0.00 C ATOM 135 O GLY A 8 1.552 -7.150 -2.722 1.00 0.00 O ATOM 0 H GLY A 8 0.666 -6.943 -6.630 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.687 -8.260 -5.079 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.095 -7.216 -5.047 1.00 0.00 H new ATOM 139 N GLY A 9 0.957 -5.325 -3.899 1.00 0.00 N ATOM 140 CA GLY A 9 0.397 -4.555 -2.803 1.00 0.00 C ATOM 141 C GLY A 9 -0.752 -5.281 -2.114 1.00 0.00 C ATOM 142 O GLY A 9 -1.695 -5.663 -2.796 1.00 0.00 O ATOM 0 H GLY A 9 0.913 -4.830 -4.790 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.179 -4.343 -2.074 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.044 -3.595 -3.180 1.00 0.00 H new ATOM 146 N HIS A 10 -0.731 -5.405 -0.783 1.00 0.00 N ATOM 147 CA HIS A 10 -1.912 -5.865 -0.054 1.00 0.00 C ATOM 148 C HIS A 10 -2.906 -4.705 0.122 1.00 0.00 C ATOM 149 O HIS A 10 -3.817 -4.578 -0.692 1.00 0.00 O ATOM 150 CB HIS A 10 -1.526 -6.584 1.250 1.00 0.00 C ATOM 151 CG HIS A 10 -2.297 -7.864 1.419 1.00 0.00 C ATOM 152 ND1 HIS A 10 -3.609 -7.998 1.827 1.00 0.00 N ATOM 153 CD2 HIS A 10 -1.823 -9.109 1.119 1.00 0.00 C ATOM 154 CE1 HIS A 10 -3.923 -9.303 1.772 1.00 0.00 C ATOM 155 NE2 HIS A 10 -2.858 -10.019 1.369 1.00 0.00 N ATOM 0 H HIS A 10 0.078 -5.196 -0.198 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.432 -6.624 -0.639 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.457 -6.799 1.246 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.716 -5.928 2.099 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.834 -9.348 0.756 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.890 -9.717 2.016 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.813 -11.033 1.265 1.00 0.00 H new ATOM 163 N CYS A 11 -2.697 -3.858 1.144 1.00 0.00 N ATOM 164 CA CYS A 11 -3.558 -2.799 1.687 1.00 0.00 C ATOM 165 C CYS A 11 -3.106 -2.595 3.135 1.00 0.00 C ATOM 166 O CYS A 11 -3.271 -3.516 3.934 1.00 0.00 O ATOM 167 CB CYS A 11 -5.049 -3.183 1.677 1.00 0.00 C ATOM 168 SG CYS A 11 -5.978 -2.620 0.227 1.00 0.00 S ATOM 0 H CYS A 11 -1.822 -3.906 1.666 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.465 -1.901 1.076 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.129 -4.268 1.742 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.519 -2.775 2.572 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.508 -1.475 -0.172 1.00 0.00 H new ATOM 173 N PHE A 12 -2.486 -1.461 3.473 1.00 0.00 N ATOM 174 CA PHE A 12 -1.948 -1.204 4.809 1.00 0.00 C ATOM 175 C PHE A 12 -2.116 0.268 5.197 1.00 0.00 C ATOM 176 O PHE A 12 -2.172 1.123 4.315 1.00 0.00 O ATOM 177 CB PHE A 12 -0.458 -1.595 4.868 1.00 0.00 C ATOM 178 CG PHE A 12 -0.124 -3.018 4.510 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.679 -4.058 5.260 1.00 0.00 C ATOM 180 CD2 PHE A 12 0.760 -3.306 3.461 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.441 -5.387 4.900 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.008 -4.642 3.095 1.00 0.00 C ATOM 183 CZ PHE A 12 0.404 -5.686 3.817 1.00 0.00 C ATOM 0 H PHE A 12 -2.343 -0.690 2.821 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.507 -1.812 5.520 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.095 -0.936 4.199 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.094 -1.402 5.877 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.293 -3.834 6.120 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.251 -2.502 2.933 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.908 -6.187 5.456 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.660 -4.864 2.263 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.588 -6.714 3.541 1.00 0.00 H new ATOM 193 N PRO A 13 -2.177 0.616 6.492 1.00 0.00 N ATOM 194 CA PRO A 13 -2.416 1.997 6.889 1.00 0.00 C ATOM 195 C PRO A 13 -1.205 2.881 6.559 1.00 0.00 C ATOM 196 O PRO A 13 -0.077 2.400 6.549 1.00 0.00 O ATOM 197 CB PRO A 13 -2.757 1.916 8.366 1.00 0.00 C ATOM 198 CG PRO A 13 -2.118 0.633 8.884 1.00 0.00 C ATOM 199 CD PRO A 13 -2.066 -0.265 7.651 1.00 0.00 C ATOM 0 HA PRO A 13 -3.232 2.474 6.345 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.374 2.785 8.901 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.837 1.900 8.515 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.123 0.816 9.289 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.709 0.184 9.682 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.134 -0.830 7.621 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.879 -0.991 7.665 1.00 0.00 H new ATOM 207 N LYS A 14 -1.377 4.194 6.344 1.00 0.00 N ATOM 208 CA LYS A 14 -0.256 5.135 6.198 1.00 0.00 C ATOM 209 C LYS A 14 0.721 4.957 7.346 1.00 0.00 C ATOM 210 O LYS A 14 1.925 4.918 7.085 1.00 0.00 O ATOM 211 CB LYS A 14 -0.805 6.576 6.104 1.00 0.00 C ATOM 212 CG LYS A 14 0.218 7.718 6.302 1.00 0.00 C ATOM 213 CD LYS A 14 0.609 8.492 5.031 1.00 0.00 C ATOM 214 CE LYS A 14 1.415 7.630 4.051 1.00 0.00 C ATOM 215 NZ LYS A 14 1.694 8.346 2.776 1.00 0.00 N ATOM 0 H LYS A 14 -2.295 4.633 6.267 1.00 0.00 H new ATOM 0 HA LYS A 14 0.292 4.932 5.278 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.271 6.701 5.126 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.592 6.690 6.849 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.190 8.425 7.025 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.123 7.298 6.742 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.292 8.854 4.537 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.195 9.369 5.308 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.357 7.337 4.516 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.866 6.713 3.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.240 7.728 2.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.796 8.603 2.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.241 9.208 2.974 1.00 0.00 H new ATOM 229 N GLU A 15 0.201 4.784 8.555 1.00 0.00 N ATOM 230 CA GLU A 15 1.016 4.665 9.767 1.00 0.00 C ATOM 231 C GLU A 15 1.944 3.449 9.755 1.00 0.00 C ATOM 232 O GLU A 15 2.976 3.483 10.415 1.00 0.00 O ATOM 233 CB GLU A 15 0.146 4.696 11.028 1.00 0.00 C ATOM 234 CG GLU A 15 -0.980 3.676 10.952 1.00 0.00 C ATOM 235 CD GLU A 15 -1.638 3.294 12.275 1.00 0.00 C ATOM 236 OE1 GLU A 15 -0.997 2.649 13.134 1.00 0.00 O ATOM 237 OE2 GLU A 15 -2.870 3.486 12.400 1.00 0.00 O ATOM 0 H GLU A 15 -0.802 4.721 8.728 1.00 0.00 H new ATOM 0 HA GLU A 15 1.668 5.539 9.782 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.764 4.493 11.903 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.273 5.694 11.158 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.750 4.066 10.287 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.589 2.769 10.490 1.00 0.00 H new ATOM 244 N LYS A 16 1.640 2.413 8.966 1.00 0.00 N ATOM 245 CA LYS A 16 2.502 1.234 8.830 1.00 0.00 C ATOM 246 C LYS A 16 3.884 1.598 8.332 1.00 0.00 C ATOM 247 O LYS A 16 4.846 0.918 8.650 1.00 0.00 O ATOM 248 CB LYS A 16 1.823 0.170 7.942 1.00 0.00 C ATOM 249 CG LYS A 16 1.997 0.368 6.423 1.00 0.00 C ATOM 250 CD LYS A 16 3.146 -0.434 5.825 1.00 0.00 C ATOM 251 CE LYS A 16 3.064 -1.964 5.769 1.00 0.00 C ATOM 252 NZ LYS A 16 4.043 -2.636 6.658 1.00 0.00 N ATOM 0 H LYS A 16 0.790 2.368 8.404 1.00 0.00 H new ATOM 0 HA LYS A 16 2.642 0.801 9.821 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.218 -0.809 8.211 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.757 0.157 8.170 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.071 0.087 5.921 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.161 1.426 6.221 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.293 -0.079 4.805 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.046 -0.178 6.384 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.057 -2.278 6.046 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.230 -2.293 4.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.937 -3.667 6.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.008 -2.364 6.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.872 -2.349 7.643 1.00 0.00 H new ATOM 266 N ILE A 17 3.923 2.640 7.505 1.00 0.00 N ATOM 267 CA ILE A 17 5.049 3.169 6.778 1.00 0.00 C ATOM 268 C ILE A 17 5.878 1.999 6.201 1.00 0.00 C ATOM 269 O ILE A 17 6.810 1.485 6.816 1.00 0.00 O ATOM 270 CB ILE A 17 5.762 4.171 7.720 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.227 5.606 7.462 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.295 4.263 7.583 1.00 0.00 C ATOM 273 CD1 ILE A 17 5.028 6.303 8.810 1.00 0.00 C ATOM 0 H ILE A 17 3.078 3.180 7.317 1.00 0.00 H new ATOM 0 HA ILE A 17 4.790 3.743 5.888 1.00 0.00 H new ATOM 0 HB ILE A 17 5.544 3.783 8.715 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.930 6.167 6.846 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.285 5.566 6.914 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.680 4.995 8.292 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.738 3.289 7.791 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.552 4.570 6.569 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.652 7.313 8.645 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.310 5.741 9.407 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.980 6.352 9.338 1.00 0.00 H new ATOM 285 N CYS A 18 5.505 1.519 5.008 1.00 0.00 N ATOM 286 CA CYS A 18 6.294 0.492 4.340 1.00 0.00 C ATOM 287 C CYS A 18 7.696 1.064 4.141 1.00 0.00 C ATOM 288 O CYS A 18 7.806 2.201 3.657 1.00 0.00 O ATOM 289 CB CYS A 18 5.729 0.176 2.963 1.00 0.00 C ATOM 290 SG CYS A 18 6.784 -0.881 1.932 1.00 0.00 S ATOM 0 H CYS A 18 4.676 1.823 4.498 1.00 0.00 H new ATOM 0 HA CYS A 18 6.289 -0.417 4.942 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.761 -0.310 3.086 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.551 1.113 2.435 1.00 0.00 H new ATOM 0 HG CYS A 18 6.185 -2.015 1.718 1.00 0.00 H new ATOM 295 N LEU A 19 8.733 0.283 4.437 1.00 0.00 N ATOM 296 CA LEU A 19 10.107 0.657 4.158 1.00 0.00 C ATOM 297 C LEU A 19 10.804 -0.515 3.444 1.00 0.00 C ATOM 298 O LEU A 19 10.488 -1.663 3.748 1.00 0.00 O ATOM 299 CB LEU A 19 10.800 1.121 5.459 1.00 0.00 C ATOM 300 CG LEU A 19 11.416 2.538 5.384 1.00 0.00 C ATOM 301 CD1 LEU A 19 10.424 3.637 4.968 1.00 0.00 C ATOM 302 CD2 LEU A 19 11.915 2.957 6.775 1.00 0.00 C ATOM 0 H LEU A 19 8.637 -0.631 4.879 1.00 0.00 H new ATOM 0 HA LEU A 19 10.161 1.510 3.481 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.074 1.096 6.272 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.586 0.409 5.712 1.00 0.00 H new ATOM 0 HG LEU A 19 12.204 2.460 4.635 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.937 4.598 4.940 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.024 3.411 3.980 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.608 3.682 5.689 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.349 3.956 6.720 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.079 2.962 7.475 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.671 2.251 7.118 1.00 0.00 H new ATOM 314 N PRO A 20 11.707 -0.248 2.484 1.00 0.00 N ATOM 315 CA PRO A 20 11.926 1.075 1.930 1.00 0.00 C ATOM 316 C PRO A 20 10.714 1.518 1.086 1.00 0.00 C ATOM 317 O PRO A 20 9.946 0.672 0.609 1.00 0.00 O ATOM 318 CB PRO A 20 13.199 0.978 1.117 1.00 0.00 C ATOM 319 CG PRO A 20 13.180 -0.464 0.615 1.00 0.00 C ATOM 320 CD PRO A 20 12.492 -1.233 1.750 1.00 0.00 C ATOM 0 HA PRO A 20 12.032 1.834 2.705 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.207 1.692 0.293 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.081 1.182 1.724 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.630 -0.555 -0.322 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.187 -0.838 0.431 1.00 0.00 H new ATOM 0 HD2 PRO A 20 11.855 -2.024 1.355 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.226 -1.710 2.400 1.00 0.00 H new ATOM 328 N PRO A 21 10.517 2.837 0.922 1.00 0.00 N ATOM 329 CA PRO A 21 9.303 3.436 0.377 1.00 0.00 C ATOM 330 C PRO A 21 9.304 3.385 -1.159 1.00 0.00 C ATOM 331 O PRO A 21 9.361 4.405 -1.852 1.00 0.00 O ATOM 332 CB PRO A 21 9.303 4.854 0.947 1.00 0.00 C ATOM 333 CG PRO A 21 10.790 5.207 0.992 1.00 0.00 C ATOM 334 CD PRO A 21 11.443 3.874 1.359 1.00 0.00 C ATOM 0 HA PRO A 21 8.392 2.906 0.654 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.744 5.543 0.314 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.849 4.891 1.937 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.146 5.581 0.032 1.00 0.00 H new ATOM 0 HG3 PRO A 21 11.001 5.978 1.733 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.410 3.765 0.868 1.00 0.00 H new ATOM 0 HD3 PRO A 21 11.622 3.810 2.432 1.00 0.00 H new ATOM 342 N SER A 22 9.258 2.164 -1.686 1.00 0.00 N ATOM 343 CA SER A 22 9.497 1.826 -3.081 1.00 0.00 C ATOM 344 C SER A 22 8.331 0.953 -3.557 1.00 0.00 C ATOM 345 O SER A 22 7.575 1.349 -4.440 1.00 0.00 O ATOM 346 CB SER A 22 10.886 1.178 -3.135 1.00 0.00 C ATOM 347 OG SER A 22 11.445 1.149 -4.429 1.00 0.00 O ATOM 0 H SER A 22 9.042 1.344 -1.120 1.00 0.00 H new ATOM 0 HA SER A 22 9.519 2.674 -3.765 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.557 1.722 -2.470 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.817 0.159 -2.755 1.00 0.00 H new ATOM 0 HG SER A 22 12.328 0.726 -4.394 1.00 0.00 H new ATOM 353 N SER A 23 8.050 -0.139 -2.838 1.00 0.00 N ATOM 354 CA SER A 23 6.753 -0.816 -2.871 1.00 0.00 C ATOM 355 C SER A 23 5.602 0.100 -2.444 1.00 0.00 C ATOM 356 O SER A 23 4.438 -0.246 -2.629 1.00 0.00 O ATOM 357 CB SER A 23 6.806 -1.992 -1.913 1.00 0.00 C ATOM 358 OG SER A 23 7.944 -2.785 -2.176 1.00 0.00 O ATOM 0 H SER A 23 8.724 -0.580 -2.212 1.00 0.00 H new ATOM 0 HA SER A 23 6.566 -1.131 -3.898 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.835 -1.632 -0.885 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.903 -2.594 -2.015 1.00 0.00 H new ATOM 0 HG SER A 23 7.969 -3.539 -1.551 1.00 0.00 H new ATOM 364 N ASP A 24 5.894 1.251 -1.836 1.00 0.00 N ATOM 365 CA ASP A 24 4.905 2.199 -1.340 1.00 0.00 C ATOM 366 C ASP A 24 4.468 3.118 -2.495 1.00 0.00 C ATOM 367 O ASP A 24 4.562 4.338 -2.399 1.00 0.00 O ATOM 368 CB ASP A 24 5.502 2.956 -0.141 1.00 0.00 C ATOM 369 CG ASP A 24 4.438 3.573 0.773 1.00 0.00 C ATOM 370 OD1 ASP A 24 3.711 4.525 0.410 1.00 0.00 O ATOM 371 OD2 ASP A 24 4.348 3.113 1.935 1.00 0.00 O ATOM 0 H ASP A 24 6.854 1.555 -1.672 1.00 0.00 H new ATOM 0 HA ASP A 24 4.007 1.696 -0.983 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.120 2.272 0.441 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.159 3.745 -0.508 1.00 0.00 H new ATOM 376 N PHE A 25 4.066 2.531 -3.631 1.00 0.00 N ATOM 377 CA PHE A 25 4.009 3.197 -4.942 1.00 0.00 C ATOM 378 C PHE A 25 3.269 4.533 -4.903 1.00 0.00 C ATOM 379 O PHE A 25 3.741 5.521 -5.459 1.00 0.00 O ATOM 380 CB PHE A 25 3.390 2.283 -6.024 1.00 0.00 C ATOM 381 CG PHE A 25 2.643 1.058 -5.540 1.00 0.00 C ATOM 382 CD1 PHE A 25 1.277 1.157 -5.225 1.00 0.00 C ATOM 383 CD2 PHE A 25 3.305 -0.176 -5.417 1.00 0.00 C ATOM 384 CE1 PHE A 25 0.579 0.027 -4.776 1.00 0.00 C ATOM 385 CE2 PHE A 25 2.604 -1.309 -4.973 1.00 0.00 C ATOM 386 CZ PHE A 25 1.238 -1.207 -4.662 1.00 0.00 C ATOM 0 H PHE A 25 3.764 1.557 -3.666 1.00 0.00 H new ATOM 0 HA PHE A 25 5.046 3.405 -5.207 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.706 2.883 -6.624 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.189 1.953 -6.687 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.765 2.103 -5.329 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.354 -0.253 -5.664 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.467 0.106 -4.518 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.114 -2.256 -4.871 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.693 -2.080 -4.334 1.00 0.00 H new ATOM 396 N GLY A 26 2.077 4.546 -4.308 1.00 0.00 N ATOM 397 CA GLY A 26 1.269 5.744 -4.180 1.00 0.00 C ATOM 398 C GLY A 26 -0.180 5.482 -3.816 1.00 0.00 C ATOM 399 O GLY A 26 -1.028 6.322 -4.104 1.00 0.00 O ATOM 0 H GLY A 26 1.647 3.716 -3.900 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.712 6.388 -3.420 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.302 6.293 -5.121 1.00 0.00 H new ATOM 403 N LYS A 27 -0.475 4.341 -3.175 1.00 0.00 N ATOM 404 CA LYS A 27 -1.812 3.787 -2.978 1.00 0.00 C ATOM 405 C LYS A 27 -2.476 3.427 -4.304 1.00 0.00 C ATOM 406 O LYS A 27 -2.198 4.007 -5.350 1.00 0.00 O ATOM 407 CB LYS A 27 -2.636 4.742 -2.091 1.00 0.00 C ATOM 408 CG LYS A 27 -4.027 4.267 -1.700 1.00 0.00 C ATOM 409 CD LYS A 27 -5.136 4.449 -2.744 1.00 0.00 C ATOM 410 CE LYS A 27 -6.002 5.699 -2.639 1.00 0.00 C ATOM 411 NZ LYS A 27 -7.117 5.600 -3.609 1.00 0.00 N ATOM 0 H LYS A 27 0.251 3.756 -2.762 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.745 2.839 -2.445 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.071 4.934 -1.179 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.734 5.694 -2.612 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.967 3.208 -1.449 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.324 4.794 -0.793 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.673 4.442 -3.731 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.792 3.580 -2.693 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.393 5.802 -1.627 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.405 6.588 -2.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.590 6.523 -3.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.745 5.319 -4.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.801 4.889 -3.281 1.00 0.00 H new ATOM 425 N MET A 28 -3.341 2.418 -4.231 1.00 0.00 N ATOM 426 CA MET A 28 -4.095 1.855 -5.337 1.00 0.00 C ATOM 427 C MET A 28 -5.567 1.650 -4.976 1.00 0.00 C ATOM 428 O MET A 28 -6.300 2.624 -4.850 1.00 0.00 O ATOM 429 CB MET A 28 -3.380 0.592 -5.832 1.00 0.00 C ATOM 430 CG MET A 28 -2.098 1.023 -6.545 1.00 0.00 C ATOM 431 SD MET A 28 -2.412 1.617 -8.216 1.00 0.00 S ATOM 432 CE MET A 28 -2.514 0.043 -9.085 1.00 0.00 C ATOM 0 H MET A 28 -3.542 1.949 -3.348 1.00 0.00 H new ATOM 0 HA MET A 28 -4.123 2.558 -6.169 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.148 -0.067 -4.995 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.023 0.031 -6.510 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.611 1.809 -5.968 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.407 0.181 -6.585 1.00 0.00 H new ATOM 0 HE1 MET A 28 -3.203 0.135 -9.925 1.00 0.00 H new ATOM 0 HE2 MET A 28 -1.526 -0.233 -9.454 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.875 -0.727 -8.403 1.00 0.00 H new ATOM 442 N ASP A 29 -6.017 0.414 -4.765 1.00 0.00 N ATOM 443 CA ASP A 29 -7.421 0.085 -4.484 1.00 0.00 C ATOM 444 C ASP A 29 -7.902 0.644 -3.142 1.00 0.00 C ATOM 445 O ASP A 29 -9.097 0.740 -2.881 1.00 0.00 O ATOM 446 CB ASP A 29 -7.562 -1.439 -4.456 1.00 0.00 C ATOM 447 CG ASP A 29 -9.015 -1.879 -4.349 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.703 -1.802 -5.388 1.00 0.00 O ATOM 449 OD2 ASP A 29 -9.405 -2.435 -3.297 1.00 0.00 O ATOM 0 H ASP A 29 -5.408 -0.404 -4.784 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.032 0.537 -5.266 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.122 -1.860 -5.360 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.000 -1.839 -3.612 1.00 0.00 H new ATOM 454 N CYS A 30 -6.958 1.003 -2.276 1.00 0.00 N ATOM 455 CA CYS A 30 -7.209 1.431 -0.914 1.00 0.00 C ATOM 456 C CYS A 30 -7.996 2.740 -0.832 1.00 0.00 C ATOM 457 O CYS A 30 -8.128 3.515 -1.788 1.00 0.00 O ATOM 458 CB CYS A 30 -5.881 1.604 -0.164 1.00 0.00 C ATOM 459 SG CYS A 30 -4.507 0.558 -0.710 1.00 0.00 S ATOM 0 H CYS A 30 -5.967 1.002 -2.517 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.816 0.651 -0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.573 2.646 -0.251 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.058 1.411 0.894 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.924 -0.261 -1.630 1.00 0.00 H new ATOM 464 N ARG A 31 -8.398 3.028 0.400 1.00 0.00 N ATOM 465 CA ARG A 31 -8.833 4.333 0.876 1.00 0.00 C ATOM 466 C ARG A 31 -7.718 5.341 0.643 1.00 0.00 C ATOM 467 O ARG A 31 -6.557 4.967 0.512 1.00 0.00 O ATOM 468 CB ARG A 31 -9.178 4.275 2.379 1.00 0.00 C ATOM 469 CG ARG A 31 -9.574 2.870 2.841 1.00 0.00 C ATOM 470 CD ARG A 31 -10.103 2.810 4.257 1.00 0.00 C ATOM 471 NE ARG A 31 -10.875 1.571 4.430 1.00 0.00 N ATOM 472 CZ ARG A 31 -12.205 1.431 4.368 1.00 0.00 C ATOM 473 NH1 ARG A 31 -13.010 2.482 4.228 1.00 0.00 N ATOM 474 NH2 ARG A 31 -12.739 0.223 4.444 1.00 0.00 N ATOM 0 H ARG A 31 -8.431 2.318 1.132 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.727 4.633 0.330 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.319 4.615 2.958 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.996 4.965 2.587 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.333 2.477 2.164 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.706 2.215 2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.278 2.841 4.968 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.732 3.677 4.460 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.338 0.724 4.618 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.617 3.421 4.165 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.020 2.348 4.183 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.138 -0.595 4.549 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.752 0.109 4.397 1.00 0.00 H new ATOM 488 N TRP A 32 -8.048 6.623 0.663 1.00 0.00 N ATOM 489 CA TRP A 32 -7.075 7.698 0.521 1.00 0.00 C ATOM 490 C TRP A 32 -6.174 7.837 1.744 1.00 0.00 C ATOM 491 O TRP A 32 -5.017 8.233 1.611 1.00 0.00 O ATOM 492 CB TRP A 32 -7.872 8.967 0.242 1.00 0.00 C ATOM 493 CG TRP A 32 -7.173 10.275 0.343 1.00 0.00 C ATOM 494 CD1 TRP A 32 -6.440 10.877 -0.611 1.00 0.00 C ATOM 495 CD2 TRP A 32 -7.296 11.236 1.416 1.00 0.00 C ATOM 496 NE1 TRP A 32 -6.159 12.175 -0.232 1.00 0.00 N ATOM 497 CE2 TRP A 32 -6.688 12.455 1.009 1.00 0.00 C ATOM 498 CE3 TRP A 32 -7.951 11.201 2.657 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -6.769 13.614 1.789 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -8.045 12.356 3.444 1.00 0.00 C ATOM 501 CH2 TRP A 32 -7.482 13.566 2.997 1.00 0.00 C ATOM 0 H TRP A 32 -9.007 6.951 0.779 1.00 0.00 H new ATOM 0 HA TRP A 32 -6.388 7.485 -0.298 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -8.283 8.887 -0.764 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -8.717 8.987 0.931 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -6.120 10.415 -1.533 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -5.629 12.839 -0.797 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -8.386 10.277 3.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -6.292 14.528 1.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -8.551 12.318 4.397 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -7.599 14.463 3.587 1.00 0.00 H new ATOM 512 N ARG A 33 -6.686 7.528 2.936 1.00 0.00 N ATOM 513 CA ARG A 33 -5.929 7.652 4.177 1.00 0.00 C ATOM 514 C ARG A 33 -5.077 6.408 4.459 1.00 0.00 C ATOM 515 O ARG A 33 -4.126 6.469 5.237 1.00 0.00 O ATOM 516 CB ARG A 33 -6.934 7.946 5.302 1.00 0.00 C ATOM 517 CG ARG A 33 -6.299 8.441 6.610 1.00 0.00 C ATOM 518 CD ARG A 33 -7.263 9.368 7.376 1.00 0.00 C ATOM 519 NE ARG A 33 -6.692 9.793 8.664 1.00 0.00 N ATOM 520 CZ ARG A 33 -6.170 10.975 9.017 1.00 0.00 C ATOM 521 NH1 ARG A 33 -6.264 12.052 8.250 1.00 0.00 N ATOM 522 NH2 ARG A 33 -5.519 11.073 10.170 1.00 0.00 N ATOM 0 H ARG A 33 -7.638 7.185 3.066 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.212 8.470 4.101 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.644 8.695 4.951 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.503 7.040 5.509 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.035 7.588 7.236 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.374 8.974 6.390 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.486 10.245 6.768 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.207 8.851 7.548 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.694 9.083 9.396 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.748 11.999 7.354 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.852 12.934 8.556 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.422 10.255 10.772 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.116 11.966 10.454 1.00 0.00 H new ATOM 536 N TRP A 34 -5.412 5.282 3.831 1.00 0.00 N ATOM 537 CA TRP A 34 -4.622 4.061 3.856 1.00 0.00 C ATOM 538 C TRP A 34 -3.771 4.040 2.581 1.00 0.00 C ATOM 539 O TRP A 34 -3.856 4.944 1.749 1.00 0.00 O ATOM 540 CB TRP A 34 -5.546 2.847 4.045 1.00 0.00 C ATOM 541 CG TRP A 34 -6.169 2.741 5.403 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.896 3.668 6.074 1.00 0.00 C ATOM 543 CD2 TRP A 34 -6.074 1.602 6.292 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.245 3.167 7.316 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.741 1.898 7.512 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.438 0.356 6.179 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.768 0.989 8.582 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.445 -0.551 7.246 1.00 0.00 C ATOM 549 CH2 TRP A 34 -6.112 -0.247 8.445 1.00 0.00 C ATOM 0 H TRP A 34 -6.264 5.196 3.277 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.936 4.019 4.702 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.339 2.891 3.299 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.975 1.939 3.850 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.161 4.645 5.698 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.805 3.673 8.001 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.937 0.094 5.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -7.285 1.236 9.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.931 -1.496 7.146 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.121 -0.959 9.257 1.00 0.00 H new ATOM 560 N LYS A 35 -2.888 3.056 2.437 1.00 0.00 N ATOM 561 CA LYS A 35 -1.971 2.940 1.312 1.00 0.00 C ATOM 562 C LYS A 35 -1.703 1.476 0.993 1.00 0.00 C ATOM 563 O LYS A 35 -2.369 0.585 1.508 1.00 0.00 O ATOM 564 CB LYS A 35 -0.687 3.715 1.619 1.00 0.00 C ATOM 565 CG LYS A 35 0.064 3.151 2.830 1.00 0.00 C ATOM 566 CD LYS A 35 1.346 3.955 2.937 1.00 0.00 C ATOM 567 CE LYS A 35 2.134 3.624 4.199 1.00 0.00 C ATOM 568 NZ LYS A 35 3.136 4.687 4.415 1.00 0.00 N ATOM 0 H LYS A 35 -2.790 2.301 3.116 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.420 3.379 0.421 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.034 3.690 0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.933 4.761 1.803 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.532 3.245 3.738 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.278 2.091 2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.967 3.762 2.062 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.107 5.018 2.929 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.465 3.554 5.056 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.624 2.656 4.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.091 4.295 4.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.982 5.454 3.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.042 5.062 5.381 1.00 0.00 H new ATOM 582 N CYS A 36 -0.727 1.208 0.128 1.00 0.00 N ATOM 583 CA CYS A 36 -0.371 -0.150 -0.245 1.00 0.00 C ATOM 584 C CYS A 36 1.136 -0.355 -0.251 1.00 0.00 C ATOM 585 O CYS A 36 1.889 0.614 -0.137 1.00 0.00 O ATOM 586 CB CYS A 36 -0.958 -0.481 -1.610 1.00 0.00 C ATOM 587 SG CYS A 36 -1.470 -2.194 -1.636 1.00 0.00 S ATOM 0 H CYS A 36 -0.166 1.926 -0.330 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.789 -0.826 0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.809 0.168 -1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.219 -0.299 -2.390 1.00 0.00 H new ATOM 0 HG CYS A 36 -2.768 -2.259 -1.668 1.00 0.00 H new ATOM 592 N CYS A 37 1.554 -1.620 -0.345 1.00 0.00 N ATOM 593 CA CYS A 37 2.927 -2.089 -0.191 1.00 0.00 C ATOM 594 C CYS A 37 2.919 -3.587 -0.452 1.00 0.00 C ATOM 595 O CYS A 37 1.959 -4.257 -0.056 1.00 0.00 O ATOM 596 CB CYS A 37 3.379 -1.765 1.231 1.00 0.00 C ATOM 597 SG CYS A 37 4.044 -3.032 2.346 1.00 0.00 S ATOM 0 H CYS A 37 0.906 -2.383 -0.541 1.00 0.00 H new ATOM 0 HA CYS A 37 3.617 -1.610 -0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.140 -0.989 1.149 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.523 -1.319 1.738 1.00 0.00 H new ATOM 0 HG CYS A 37 4.256 -4.128 1.680 1.00 0.00 H new ATOM 602 N LYS A 38 3.943 -4.092 -1.146 1.00 0.00 N ATOM 603 CA LYS A 38 4.128 -5.512 -1.438 1.00 0.00 C ATOM 604 C LYS A 38 4.129 -6.300 -0.123 1.00 0.00 C ATOM 605 O LYS A 38 4.458 -5.736 0.920 1.00 0.00 O ATOM 606 CB LYS A 38 5.432 -5.724 -2.238 1.00 0.00 C ATOM 607 CG LYS A 38 5.321 -5.284 -3.702 1.00 0.00 C ATOM 608 CD LYS A 38 6.489 -5.847 -4.525 1.00 0.00 C ATOM 609 CE LYS A 38 6.438 -5.264 -5.938 1.00 0.00 C ATOM 610 NZ LYS A 38 7.373 -5.910 -6.878 1.00 0.00 N ATOM 0 H LYS A 38 4.685 -3.507 -1.530 1.00 0.00 H new ATOM 0 HA LYS A 38 3.307 -5.878 -2.055 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.239 -5.169 -1.759 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.705 -6.779 -2.202 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.375 -5.628 -4.120 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.319 -4.196 -3.761 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.438 -5.597 -4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.430 -6.935 -4.565 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.423 -5.359 -6.325 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.662 -4.198 -5.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.286 -5.466 -7.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.347 -5.798 -6.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.147 -6.922 -6.952 1.00 0.00 H new ATOM 624 N LYS A 39 3.769 -7.588 -0.146 1.00 0.00 N ATOM 625 CA LYS A 39 3.548 -8.351 1.088 1.00 0.00 C ATOM 626 C LYS A 39 4.776 -8.341 2.009 1.00 0.00 C ATOM 627 O LYS A 39 4.597 -8.249 3.222 1.00 0.00 O ATOM 628 CB LYS A 39 3.052 -9.766 0.740 1.00 0.00 C ATOM 629 CG LYS A 39 2.886 -10.683 1.959 1.00 0.00 C ATOM 630 CD LYS A 39 2.075 -11.944 1.625 1.00 0.00 C ATOM 631 CE LYS A 39 2.315 -13.067 2.642 1.00 0.00 C ATOM 632 NZ LYS A 39 3.602 -13.767 2.430 1.00 0.00 N ATOM 0 H LYS A 39 3.625 -8.123 -1.003 1.00 0.00 H new ATOM 0 HA LYS A 39 2.766 -7.862 1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.096 -9.688 0.223 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.754 -10.226 0.044 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.869 -10.972 2.331 1.00 0.00 H new ATOM 0 HG3 LYS A 39 2.390 -10.135 2.760 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.014 -11.697 1.601 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.343 -12.294 0.628 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.295 -12.650 3.649 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.500 -13.788 2.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.712 -14.515 3.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.614 -14.191 1.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.385 -13.088 2.516 1.00 0.00 H new ATOM 646 N GLY A 40 5.992 -8.399 1.458 1.00 0.00 N ATOM 647 CA GLY A 40 7.217 -8.128 2.202 1.00 0.00 C ATOM 648 C GLY A 40 7.564 -6.657 2.007 1.00 0.00 C ATOM 649 O GLY A 40 7.603 -6.199 0.863 1.00 0.00 O ATOM 0 H GLY A 40 6.151 -8.637 0.479 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.079 -8.351 3.260 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.029 -8.763 1.846 1.00 0.00 H new ATOM 653 N SER A 41 7.788 -5.916 3.093 1.00 0.00 N ATOM 654 CA SER A 41 8.221 -4.525 3.068 1.00 0.00 C ATOM 655 C SER A 41 9.701 -4.501 2.710 1.00 0.00 C ATOM 656 O SER A 41 10.084 -4.147 1.588 1.00 0.00 O ATOM 657 CB SER A 41 7.873 -3.828 4.399 1.00 0.00 C ATOM 658 OG SER A 41 7.755 -4.733 5.487 1.00 0.00 O ATOM 0 H SER A 41 7.669 -6.280 4.038 1.00 0.00 H new ATOM 0 HA SER A 41 7.692 -3.951 2.308 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.643 -3.091 4.629 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.936 -3.284 4.283 1.00 0.00 H new ATOM 0 HG SER A 41 7.536 -4.237 6.303 1.00 0.00 H new ATOM 664 N GLY A 42 10.523 -4.971 3.634 1.00 0.00 N ATOM 665 CA GLY A 42 11.957 -5.001 3.541 1.00 0.00 C ATOM 666 C GLY A 42 12.451 -5.046 4.958 1.00 0.00 C ATOM 667 O GLY A 42 11.933 -5.878 5.735 1.00 0.00 O ATOM 0 H GLY A 42 10.180 -5.360 4.512 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.296 -5.872 2.980 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.335 -4.120 3.022 1.00 0.00 H new TER 671 GLY A 42