USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=16 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 154:sc= -0.841! USER MOD Set 1.2: A 37 CYS SG : rot 162:sc= 1.85 USER MOD Set 2.1: A 4 CYS SG : rot -172:sc= 0.31 USER MOD Set 2.2: A 5 HIS : no HD1:sc= -0.114 X(o=2,f=1.8) USER MOD Set 2.3: A 30 CYS SG : rot 129:sc= 0.46 USER MOD Set 2.4: A 36 CYS SG : rot -125:sc= 1.32 USER MOD Single : A 1 TYR N :NH3+ -166:sc= 1.64 (180deg=1.13) 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 3 GLN : amide:sc= -0.0489 K(o=-0.049,f=-1.8!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= -0.0449 (180deg=-0.459) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 CYS SG : rot -75:sc= 0.0571 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -173:sc= -0.0557 (180deg=-0.136) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0.0956 USER MOD Single : A 27 LYS NZ :NH3+ 174:sc= 1.06 (180deg=1.03) USER MOD Single : A 28 MET CE :methyl 164:sc= -0.538 (180deg=-0.729) USER MOD Single : A 35 LYS NZ :NH3+ -104:sc= -0.0852 (180deg=-4.75!) 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 -161:sc= 0.328 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.281 -4.606 -5.212 1.00 0.00 N ATOM 2 CA TYR A 1 -8.993 -5.254 -4.968 1.00 0.00 C ATOM 3 C TYR A 1 -8.149 -5.098 -6.242 1.00 0.00 C ATOM 4 O TYR A 1 -8.122 -4.005 -6.800 1.00 0.00 O ATOM 5 CB TYR A 1 -9.152 -6.692 -4.422 1.00 0.00 C ATOM 6 CG TYR A 1 -9.685 -7.698 -5.432 1.00 0.00 C ATOM 7 CD1 TYR A 1 -10.992 -7.581 -5.949 1.00 0.00 C ATOM 8 CD2 TYR A 1 -8.839 -8.726 -5.903 1.00 0.00 C ATOM 9 CE1 TYR A 1 -11.409 -8.410 -7.003 1.00 0.00 C ATOM 10 CE2 TYR A 1 -9.264 -9.571 -6.941 1.00 0.00 C ATOM 11 CZ TYR A 1 -10.539 -9.393 -7.523 1.00 0.00 C ATOM 12 OH TYR A 1 -10.896 -10.133 -8.608 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.784 -4.482 -4.310 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.124 -3.677 -5.652 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.853 -5.198 -5.848 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.447 -4.769 -4.159 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -8.184 -7.038 -4.060 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -9.823 -6.668 -3.563 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -11.673 -6.853 -5.534 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.862 -8.863 -5.463 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -12.400 -8.295 -7.418 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -8.615 -10.358 -7.295 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.175 -10.760 -8.828 1.00 0.00 H new ATOM 22 N LYS A 2 -7.478 -6.149 -6.732 1.00 0.00 N ATOM 23 CA LYS A 2 -6.941 -6.324 -8.085 1.00 0.00 C ATOM 24 C LYS A 2 -5.882 -5.301 -8.469 1.00 0.00 C ATOM 25 O LYS A 2 -4.709 -5.648 -8.439 1.00 0.00 O ATOM 26 CB LYS A 2 -8.089 -6.452 -9.102 1.00 0.00 C ATOM 27 CG LYS A 2 -7.701 -7.243 -10.358 1.00 0.00 C ATOM 28 CD LYS A 2 -7.044 -6.433 -11.475 1.00 0.00 C ATOM 29 CE LYS A 2 -8.074 -5.853 -12.445 1.00 0.00 C ATOM 30 NZ LYS A 2 -7.429 -5.457 -13.706 1.00 0.00 N ATOM 0 H LYS A 2 -7.282 -6.961 -6.146 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.389 -7.264 -8.098 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.938 -6.939 -8.622 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.418 -5.455 -9.396 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -7.020 -8.043 -10.066 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.597 -7.718 -10.757 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.460 -5.622 -11.039 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.348 -7.069 -12.023 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.851 -6.591 -12.643 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.562 -4.990 -11.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.143 -5.065 -14.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.704 -4.737 -13.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.984 -6.288 -14.144 1.00 0.00 H new ATOM 44 N GLN A 3 -6.240 -4.050 -8.758 1.00 0.00 N ATOM 45 CA GLN A 3 -5.318 -2.952 -9.028 1.00 0.00 C ATOM 46 C GLN A 3 -4.229 -2.839 -7.957 1.00 0.00 C ATOM 47 O GLN A 3 -3.128 -2.405 -8.259 1.00 0.00 O ATOM 48 CB GLN A 3 -6.117 -1.629 -9.089 1.00 0.00 C ATOM 49 CG GLN A 3 -5.915 -0.753 -10.335 1.00 0.00 C ATOM 50 CD GLN A 3 -4.750 0.233 -10.241 1.00 0.00 C ATOM 51 OE1 GLN A 3 -4.355 0.651 -9.159 1.00 0.00 O ATOM 52 NE2 GLN A 3 -4.204 0.649 -11.376 1.00 0.00 N ATOM 0 H GLN A 3 -7.218 -3.765 -8.812 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.825 -3.151 -9.980 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.177 -1.869 -9.011 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -5.859 -1.036 -8.212 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.756 -1.402 -11.196 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -6.832 -0.194 -10.522 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.545 0.290 -12.268 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -3.443 1.328 -11.357 1.00 0.00 H new ATOM 61 N CYS A 4 -4.495 -3.225 -6.707 1.00 0.00 N ATOM 62 CA CYS A 4 -3.486 -3.280 -5.650 1.00 0.00 C ATOM 63 C CYS A 4 -2.713 -4.605 -5.672 1.00 0.00 C ATOM 64 O CYS A 4 -1.488 -4.598 -5.523 1.00 0.00 O ATOM 65 CB CYS A 4 -4.213 -3.018 -4.319 1.00 0.00 C ATOM 66 SG CYS A 4 -3.615 -3.888 -2.860 1.00 0.00 S ATOM 0 H CYS A 4 -5.425 -3.510 -6.399 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.721 -2.518 -5.798 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.167 -1.948 -4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.264 -3.271 -4.454 1.00 0.00 H new ATOM 0 HG CYS A 4 -4.434 -3.690 -1.870 1.00 0.00 H new ATOM 71 N HIS A 5 -3.399 -5.735 -5.867 1.00 0.00 N ATOM 72 CA HIS A 5 -2.758 -7.043 -5.971 1.00 0.00 C ATOM 73 C HIS A 5 -1.826 -7.114 -7.193 1.00 0.00 C ATOM 74 O HIS A 5 -0.887 -7.904 -7.160 1.00 0.00 O ATOM 75 CB HIS A 5 -3.804 -8.173 -5.983 1.00 0.00 C ATOM 76 CG HIS A 5 -4.612 -8.353 -4.713 1.00 0.00 C ATOM 77 ND1 HIS A 5 -5.476 -9.393 -4.453 1.00 0.00 N ATOM 78 CD2 HIS A 5 -4.661 -7.527 -3.621 1.00 0.00 C ATOM 79 CE1 HIS A 5 -6.071 -9.152 -3.272 1.00 0.00 C ATOM 80 NE2 HIS A 5 -5.621 -8.009 -2.737 1.00 0.00 N ATOM 0 H HIS A 5 -4.415 -5.765 -5.957 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.137 -7.183 -5.086 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.495 -7.991 -6.806 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.292 -9.111 -6.199 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.054 -6.646 -3.471 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.811 -9.793 -2.816 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.921 -7.580 -1.861 1.00 0.00 H new ATOM 88 N LYS A 6 -1.979 -6.240 -8.202 1.00 0.00 N ATOM 89 CA LYS A 6 -1.062 -6.093 -9.335 1.00 0.00 C ATOM 90 C LYS A 6 0.398 -5.983 -8.877 1.00 0.00 C ATOM 91 O LYS A 6 1.230 -6.781 -9.305 1.00 0.00 O ATOM 92 CB LYS A 6 -1.453 -4.888 -10.222 1.00 0.00 C ATOM 93 CG LYS A 6 -2.013 -5.267 -11.600 1.00 0.00 C ATOM 94 CD LYS A 6 -1.527 -4.303 -12.686 1.00 0.00 C ATOM 95 CE LYS A 6 -2.434 -4.216 -13.913 1.00 0.00 C ATOM 96 NZ LYS A 6 -2.366 -5.394 -14.796 1.00 0.00 N ATOM 0 H LYS A 6 -2.770 -5.598 -8.249 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.150 -6.998 -9.936 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.196 -4.290 -9.694 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.576 -4.256 -10.362 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.709 -6.283 -11.851 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.102 -5.260 -11.566 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.429 -3.308 -12.252 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.532 -4.611 -13.007 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.464 -4.083 -13.582 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.166 -3.329 -14.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.008 -5.260 -15.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.393 -5.512 -15.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.650 -6.242 -14.266 1.00 0.00 H new ATOM 110 N LYS A 7 0.748 -5.018 -8.018 1.00 0.00 N ATOM 111 CA LYS A 7 2.102 -4.916 -7.490 1.00 0.00 C ATOM 112 C LYS A 7 2.347 -5.923 -6.371 1.00 0.00 C ATOM 113 O LYS A 7 3.489 -6.056 -5.945 1.00 0.00 O ATOM 114 CB LYS A 7 2.419 -3.482 -7.029 1.00 0.00 C ATOM 115 CG LYS A 7 3.711 -3.036 -7.749 1.00 0.00 C ATOM 116 CD LYS A 7 4.446 -1.840 -7.169 1.00 0.00 C ATOM 117 CE LYS A 7 3.887 -0.483 -7.605 1.00 0.00 C ATOM 118 NZ LYS A 7 4.882 0.602 -7.453 1.00 0.00 N ATOM 0 H LYS A 7 0.108 -4.300 -7.678 1.00 0.00 H new ATOM 0 HA LYS A 7 2.785 -5.160 -8.304 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.595 -2.811 -7.270 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.552 -3.448 -5.948 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.399 -3.881 -7.765 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.460 -2.810 -8.785 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.413 -1.901 -6.081 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.495 -1.898 -7.459 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.569 -0.540 -8.646 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.002 -0.249 -7.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.403 1.523 -7.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.353 0.514 -6.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.591 0.532 -8.211 1.00 0.00 H new ATOM 132 N GLY A 8 1.317 -6.603 -5.863 1.00 0.00 N ATOM 133 CA GLY A 8 1.391 -7.495 -4.712 1.00 0.00 C ATOM 134 C GLY A 8 0.865 -6.873 -3.423 1.00 0.00 C ATOM 135 O GLY A 8 1.100 -7.444 -2.355 1.00 0.00 O ATOM 0 H GLY A 8 0.378 -6.543 -6.258 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.823 -8.400 -4.927 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.428 -7.797 -4.563 1.00 0.00 H new ATOM 139 N GLY A 9 0.241 -5.691 -3.504 1.00 0.00 N ATOM 140 CA GLY A 9 -0.312 -4.922 -2.395 1.00 0.00 C ATOM 141 C GLY A 9 -1.274 -5.726 -1.526 1.00 0.00 C ATOM 142 O GLY A 9 -1.881 -6.691 -1.992 1.00 0.00 O ATOM 0 H GLY A 9 0.103 -5.223 -4.400 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.505 -4.552 -1.775 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.832 -4.050 -2.790 1.00 0.00 H new ATOM 146 N HIS A 10 -1.480 -5.246 -0.297 1.00 0.00 N ATOM 147 CA HIS A 10 -2.529 -5.714 0.596 1.00 0.00 C ATOM 148 C HIS A 10 -3.447 -4.533 0.927 1.00 0.00 C ATOM 149 O HIS A 10 -4.368 -4.279 0.161 1.00 0.00 O ATOM 150 CB HIS A 10 -1.909 -6.443 1.807 1.00 0.00 C ATOM 151 CG HIS A 10 -2.485 -7.812 1.977 1.00 0.00 C ATOM 152 ND1 HIS A 10 -3.653 -8.142 2.626 1.00 0.00 N ATOM 153 CD2 HIS A 10 -1.959 -8.945 1.438 1.00 0.00 C ATOM 154 CE1 HIS A 10 -3.857 -9.458 2.443 1.00 0.00 C ATOM 155 NE2 HIS A 10 -2.828 -9.992 1.754 1.00 0.00 N ATOM 0 H HIS A 10 -0.907 -4.506 0.108 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.164 -6.466 0.127 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.829 -6.515 1.676 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.082 -5.860 2.711 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.042 -9.021 0.872 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.718 -10.007 2.796 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.707 -10.975 1.510 1.00 0.00 H new ATOM 163 N CYS A 11 -3.172 -3.784 1.994 1.00 0.00 N ATOM 164 CA CYS A 11 -3.779 -2.533 2.439 1.00 0.00 C ATOM 165 C CYS A 11 -3.123 -2.310 3.791 1.00 0.00 C ATOM 166 O CYS A 11 -3.358 -3.113 4.697 1.00 0.00 O ATOM 167 CB CYS A 11 -5.304 -2.583 2.638 1.00 0.00 C ATOM 168 SG CYS A 11 -6.054 -0.961 2.955 1.00 0.00 S ATOM 0 H CYS A 11 -2.436 -4.073 2.638 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.629 -1.755 1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.763 -3.018 1.750 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.531 -3.247 3.472 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.796 -0.595 4.175 1.00 0.00 H new ATOM 173 N PHE A 12 -2.268 -1.301 3.925 1.00 0.00 N ATOM 174 CA PHE A 12 -1.630 -0.985 5.197 1.00 0.00 C ATOM 175 C PHE A 12 -1.847 0.484 5.501 1.00 0.00 C ATOM 176 O PHE A 12 -2.041 1.262 4.561 1.00 0.00 O ATOM 177 CB PHE A 12 -0.132 -1.345 5.178 1.00 0.00 C ATOM 178 CG PHE A 12 0.192 -2.731 4.695 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.453 -3.816 5.292 1.00 0.00 C ATOM 180 CD2 PHE A 12 1.133 -2.939 3.676 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.253 -5.109 4.798 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.344 -4.238 3.178 1.00 0.00 C ATOM 183 CZ PHE A 12 0.650 -5.325 3.742 1.00 0.00 C ATOM 0 H PHE A 12 -1.999 -0.683 3.159 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.082 -1.584 5.987 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.389 -0.627 4.545 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.265 -1.228 6.186 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.107 -3.656 6.136 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.693 -2.107 3.276 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.792 -5.941 5.227 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.036 -4.401 2.365 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.811 -6.324 3.364 1.00 0.00 H new ATOM 193 N PRO A 13 -1.846 0.894 6.775 1.00 0.00 N ATOM 194 CA PRO A 13 -2.068 2.288 7.059 1.00 0.00 C ATOM 195 C PRO A 13 -0.857 3.072 6.542 1.00 0.00 C ATOM 196 O PRO A 13 0.263 2.561 6.522 1.00 0.00 O ATOM 197 CB PRO A 13 -2.309 2.358 8.558 1.00 0.00 C ATOM 198 CG PRO A 13 -1.618 1.131 9.146 1.00 0.00 C ATOM 199 CD PRO A 13 -1.607 0.126 7.993 1.00 0.00 C ATOM 0 HA PRO A 13 -2.929 2.738 6.564 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.899 3.277 8.978 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.375 2.352 8.784 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.608 1.364 9.482 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.159 0.743 10.009 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.651 -0.396 7.942 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.378 -0.632 8.131 1.00 0.00 H new ATOM 207 N LYS A 14 -1.049 4.320 6.121 1.00 0.00 N ATOM 208 CA LYS A 14 0.044 5.241 5.789 1.00 0.00 C ATOM 209 C LYS A 14 1.040 5.251 6.930 1.00 0.00 C ATOM 210 O LYS A 14 2.235 5.115 6.656 1.00 0.00 O ATOM 211 CB LYS A 14 -0.606 6.608 5.520 1.00 0.00 C ATOM 212 CG LYS A 14 0.312 7.834 5.482 1.00 0.00 C ATOM 213 CD LYS A 14 0.769 8.222 4.070 1.00 0.00 C ATOM 214 CE LYS A 14 1.920 7.337 3.578 1.00 0.00 C ATOM 215 NZ LYS A 14 2.766 8.007 2.560 1.00 0.00 N ATOM 0 H LYS A 14 -1.976 4.728 5.998 1.00 0.00 H new ATOM 0 HA LYS A 14 0.606 4.946 4.903 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.128 6.550 4.565 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.362 6.778 6.287 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.209 8.680 5.931 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.190 7.638 6.097 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.072 8.140 3.381 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.085 9.265 4.065 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.540 7.050 4.427 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.511 6.418 3.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.527 7.364 2.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.184 8.258 1.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.181 8.870 2.967 1.00 0.00 H new ATOM 229 N GLU A 15 0.532 5.280 8.157 1.00 0.00 N ATOM 230 CA GLU A 15 1.351 5.360 9.359 1.00 0.00 C ATOM 231 C GLU A 15 2.293 4.159 9.536 1.00 0.00 C ATOM 232 O GLU A 15 3.264 4.277 10.277 1.00 0.00 O ATOM 233 CB GLU A 15 0.453 5.554 10.592 1.00 0.00 C ATOM 234 CG GLU A 15 -0.157 4.216 11.031 1.00 0.00 C ATOM 235 CD GLU A 15 -1.548 4.307 11.650 1.00 0.00 C ATOM 236 OE1 GLU A 15 -2.432 4.968 11.053 1.00 0.00 O ATOM 237 OE2 GLU A 15 -1.791 3.590 12.644 1.00 0.00 O ATOM 0 H GLU A 15 -0.470 5.248 8.346 1.00 0.00 H new ATOM 0 HA GLU A 15 2.002 6.227 9.247 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.035 5.980 11.409 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.341 6.264 10.362 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.205 3.556 10.165 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.514 3.748 11.752 1.00 0.00 H new ATOM 244 N LYS A 16 2.047 3.013 8.876 1.00 0.00 N ATOM 245 CA LYS A 16 2.939 1.858 8.978 1.00 0.00 C ATOM 246 C LYS A 16 4.312 2.129 8.398 1.00 0.00 C ATOM 247 O LYS A 16 5.244 1.419 8.749 1.00 0.00 O ATOM 248 CB LYS A 16 2.277 0.621 8.322 1.00 0.00 C ATOM 249 CG LYS A 16 2.431 0.578 6.795 1.00 0.00 C ATOM 250 CD LYS A 16 3.556 -0.352 6.348 1.00 0.00 C ATOM 251 CE LYS A 16 3.300 -1.859 6.227 1.00 0.00 C ATOM 252 NZ LYS A 16 3.147 -2.580 7.511 1.00 0.00 N ATOM 0 H LYS A 16 1.239 2.868 8.270 1.00 0.00 H new ATOM 0 HA LYS A 16 3.097 1.653 10.037 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.713 -0.283 8.748 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.216 0.612 8.572 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.493 0.250 6.347 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.626 1.584 6.424 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.899 -0.002 5.374 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.384 -0.218 7.045 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.398 -2.011 5.634 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.125 -2.308 5.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.097 -3.603 7.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.963 -2.376 8.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.274 -2.268 7.982 1.00 0.00 H new ATOM 266 N ILE A 17 4.356 3.086 7.469 1.00 0.00 N ATOM 267 CA ILE A 17 5.445 3.497 6.612 1.00 0.00 C ATOM 268 C ILE A 17 6.229 2.245 6.161 1.00 0.00 C ATOM 269 O ILE A 17 7.150 1.783 6.835 1.00 0.00 O ATOM 270 CB ILE A 17 6.247 4.592 7.362 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.680 5.964 6.922 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.755 4.605 7.018 1.00 0.00 C ATOM 273 CD1 ILE A 17 6.113 7.134 7.811 1.00 0.00 C ATOM 0 H ILE A 17 3.526 3.651 7.287 1.00 0.00 H new ATOM 0 HA ILE A 17 5.122 3.959 5.679 1.00 0.00 H new ATOM 0 HB ILE A 17 6.148 4.389 8.428 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.995 6.164 5.898 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.591 5.910 6.916 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.250 5.397 7.580 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.196 3.643 7.280 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.883 4.784 5.950 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.674 8.058 7.436 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.774 6.960 8.832 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.200 7.218 7.799 1.00 0.00 H new ATOM 285 N CYS A 18 5.835 1.626 5.044 1.00 0.00 N ATOM 286 CA CYS A 18 6.622 0.506 4.562 1.00 0.00 C ATOM 287 C CYS A 18 7.923 1.075 4.000 1.00 0.00 C ATOM 288 O CYS A 18 7.940 2.196 3.476 1.00 0.00 O ATOM 289 CB CYS A 18 5.897 -0.307 3.504 1.00 0.00 C ATOM 290 SG CYS A 18 5.899 -2.037 3.999 1.00 0.00 S ATOM 0 H CYS A 18 5.017 1.870 4.486 1.00 0.00 H new ATOM 0 HA CYS A 18 6.811 -0.180 5.388 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.874 0.051 3.388 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.387 -0.191 2.537 1.00 0.00 H new ATOM 0 HG CYS A 18 4.878 -2.642 3.467 1.00 0.00 H new ATOM 295 N LEU A 19 8.985 0.279 4.046 1.00 0.00 N ATOM 296 CA LEU A 19 10.314 0.663 3.596 1.00 0.00 C ATOM 297 C LEU A 19 10.965 -0.562 2.937 1.00 0.00 C ATOM 298 O LEU A 19 10.501 -1.685 3.165 1.00 0.00 O ATOM 299 CB LEU A 19 11.082 1.236 4.804 1.00 0.00 C ATOM 300 CG LEU A 19 11.604 2.683 4.653 1.00 0.00 C ATOM 301 CD1 LEU A 19 10.610 3.709 4.081 1.00 0.00 C ATOM 302 CD2 LEU A 19 11.963 3.162 6.059 1.00 0.00 C ATOM 0 H LEU A 19 8.943 -0.674 4.406 1.00 0.00 H new ATOM 0 HA LEU A 19 10.304 1.449 2.840 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.429 1.196 5.676 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.931 0.585 5.011 1.00 0.00 H new ATOM 0 HG LEU A 19 12.428 2.634 3.942 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.089 4.686 4.022 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.298 3.397 3.084 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.737 3.771 4.731 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.339 4.184 6.010 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.076 3.132 6.691 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.731 2.513 6.480 1.00 0.00 H new ATOM 314 N PRO A 20 11.938 -0.378 2.033 1.00 0.00 N ATOM 315 CA PRO A 20 12.311 0.918 1.487 1.00 0.00 C ATOM 316 C PRO A 20 11.170 1.553 0.660 1.00 0.00 C ATOM 317 O PRO A 20 10.205 0.854 0.306 1.00 0.00 O ATOM 318 CB PRO A 20 13.530 0.644 0.636 1.00 0.00 C ATOM 319 CG PRO A 20 13.336 -0.788 0.146 1.00 0.00 C ATOM 320 CD PRO A 20 12.639 -1.447 1.334 1.00 0.00 C ATOM 0 HA PRO A 20 12.517 1.641 2.277 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.598 1.343 -0.197 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.449 0.745 1.213 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.727 -0.830 -0.757 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.285 -1.270 -0.087 1.00 0.00 H new ATOM 0 HD2 PRO A 20 11.943 -2.217 1.000 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.362 -1.933 1.989 1.00 0.00 H new ATOM 328 N PRO A 21 11.226 2.873 0.397 1.00 0.00 N ATOM 329 CA PRO A 21 10.151 3.638 -0.228 1.00 0.00 C ATOM 330 C PRO A 21 10.119 3.366 -1.740 1.00 0.00 C ATOM 331 O PRO A 21 10.491 4.199 -2.565 1.00 0.00 O ATOM 332 CB PRO A 21 10.423 5.098 0.166 1.00 0.00 C ATOM 333 CG PRO A 21 11.938 5.160 0.310 1.00 0.00 C ATOM 334 CD PRO A 21 12.315 3.763 0.787 1.00 0.00 C ATOM 0 HA PRO A 21 9.152 3.359 0.107 1.00 0.00 H new ATOM 0 HB2 PRO A 21 10.065 5.791 -0.595 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.922 5.361 1.097 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.420 5.403 -0.637 1.00 0.00 H new ATOM 0 HG3 PRO A 21 12.241 5.923 1.027 1.00 0.00 H new ATOM 0 HD2 PRO A 21 13.255 3.442 0.338 1.00 0.00 H new ATOM 0 HD3 PRO A 21 12.457 3.749 1.868 1.00 0.00 H new ATOM 342 N SER A 22 9.705 2.152 -2.100 1.00 0.00 N ATOM 343 CA SER A 22 9.705 1.604 -3.445 1.00 0.00 C ATOM 344 C SER A 22 8.426 0.778 -3.585 1.00 0.00 C ATOM 345 O SER A 22 7.451 1.245 -4.179 1.00 0.00 O ATOM 346 CB SER A 22 11.014 0.825 -3.633 1.00 0.00 C ATOM 347 OG SER A 22 11.006 -0.006 -4.773 1.00 0.00 O ATOM 0 H SER A 22 9.340 1.490 -1.416 1.00 0.00 H new ATOM 0 HA SER A 22 9.687 2.351 -4.238 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.841 1.530 -3.711 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.197 0.216 -2.748 1.00 0.00 H new ATOM 0 HG SER A 22 11.864 -0.475 -4.842 1.00 0.00 H new ATOM 353 N SER A 23 8.347 -0.391 -2.947 1.00 0.00 N ATOM 354 CA SER A 23 7.103 -1.119 -2.784 1.00 0.00 C ATOM 355 C SER A 23 6.093 -0.369 -1.919 1.00 0.00 C ATOM 356 O SER A 23 4.926 -0.754 -1.932 1.00 0.00 O ATOM 357 CB SER A 23 7.371 -2.488 -2.194 1.00 0.00 C ATOM 358 OG SER A 23 8.645 -2.635 -1.602 1.00 0.00 O ATOM 0 H SER A 23 9.153 -0.856 -2.529 1.00 0.00 H new ATOM 0 HA SER A 23 6.664 -1.224 -3.776 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.610 -2.701 -1.444 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.262 -3.235 -2.980 1.00 0.00 H new ATOM 0 HG SER A 23 8.737 -3.543 -1.245 1.00 0.00 H new ATOM 364 N ASP A 24 6.487 0.685 -1.197 1.00 0.00 N ATOM 365 CA ASP A 24 5.541 1.573 -0.534 1.00 0.00 C ATOM 366 C ASP A 24 4.981 2.541 -1.578 1.00 0.00 C ATOM 367 O ASP A 24 5.423 3.681 -1.719 1.00 0.00 O ATOM 368 CB ASP A 24 6.186 2.300 0.652 1.00 0.00 C ATOM 369 CG ASP A 24 5.125 2.959 1.538 1.00 0.00 C ATOM 370 OD1 ASP A 24 4.661 4.087 1.256 1.00 0.00 O ATOM 371 OD2 ASP A 24 4.712 2.351 2.550 1.00 0.00 O ATOM 0 H ASP A 24 7.465 0.941 -1.059 1.00 0.00 H new ATOM 0 HA ASP A 24 4.721 0.993 -0.110 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.769 1.593 1.242 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.879 3.057 0.285 1.00 0.00 H new ATOM 376 N PHE A 25 4.086 2.049 -2.430 1.00 0.00 N ATOM 377 CA PHE A 25 3.455 2.836 -3.481 1.00 0.00 C ATOM 378 C PHE A 25 2.185 3.503 -2.953 1.00 0.00 C ATOM 379 O PHE A 25 1.454 2.901 -2.167 1.00 0.00 O ATOM 380 CB PHE A 25 3.254 1.951 -4.713 1.00 0.00 C ATOM 381 CG PHE A 25 2.512 0.654 -4.461 1.00 0.00 C ATOM 382 CD1 PHE A 25 1.115 0.635 -4.341 1.00 0.00 C ATOM 383 CD2 PHE A 25 3.235 -0.543 -4.315 1.00 0.00 C ATOM 384 CE1 PHE A 25 0.459 -0.578 -4.081 1.00 0.00 C ATOM 385 CE2 PHE A 25 2.588 -1.752 -4.013 1.00 0.00 C ATOM 386 CZ PHE A 25 1.187 -1.771 -3.914 1.00 0.00 C ATOM 0 H PHE A 25 3.775 1.078 -2.408 1.00 0.00 H new ATOM 0 HA PHE A 25 4.094 3.660 -3.797 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.710 2.522 -5.466 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.231 1.716 -5.135 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.548 1.548 -4.448 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.308 -0.532 -4.437 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.618 -0.596 -4.008 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.160 -2.655 -3.859 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.670 -2.697 -3.711 1.00 0.00 H new ATOM 396 N GLY A 26 1.949 4.745 -3.396 1.00 0.00 N ATOM 397 CA GLY A 26 1.008 5.722 -2.855 1.00 0.00 C ATOM 398 C GLY A 26 -0.246 5.074 -2.323 1.00 0.00 C ATOM 399 O GLY A 26 -0.479 5.066 -1.113 1.00 0.00 O ATOM 0 H GLY A 26 2.451 5.116 -4.203 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.491 6.285 -2.056 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.743 6.437 -3.633 1.00 0.00 H new ATOM 403 N LYS A 27 -1.010 4.498 -3.244 1.00 0.00 N ATOM 404 CA LYS A 27 -2.010 3.467 -3.037 1.00 0.00 C ATOM 405 C LYS A 27 -2.348 2.933 -4.426 1.00 0.00 C ATOM 406 O LYS A 27 -1.662 3.261 -5.391 1.00 0.00 O ATOM 407 CB LYS A 27 -3.195 4.035 -2.240 1.00 0.00 C ATOM 408 CG LYS A 27 -4.178 4.890 -3.062 1.00 0.00 C ATOM 409 CD LYS A 27 -5.581 4.274 -3.034 1.00 0.00 C ATOM 410 CE LYS A 27 -6.622 5.360 -3.350 1.00 0.00 C ATOM 411 NZ LYS A 27 -7.885 4.809 -3.883 1.00 0.00 N ATOM 0 H LYS A 27 -0.938 4.762 -4.227 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.663 2.633 -2.427 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.743 3.206 -1.792 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.807 4.640 -1.421 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.211 5.903 -2.661 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.829 4.967 -4.092 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.650 3.466 -3.762 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.779 3.838 -2.055 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.833 5.928 -2.444 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.202 6.059 -4.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.583 5.574 -3.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.710 4.377 -4.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.252 4.088 -3.230 1.00 0.00 H new ATOM 425 N MET A 28 -3.345 2.060 -4.528 1.00 0.00 N ATOM 426 CA MET A 28 -3.846 1.534 -5.778 1.00 0.00 C ATOM 427 C MET A 28 -5.381 1.564 -5.722 1.00 0.00 C ATOM 428 O MET A 28 -5.970 2.576 -6.092 1.00 0.00 O ATOM 429 CB MET A 28 -3.244 0.151 -5.994 1.00 0.00 C ATOM 430 CG MET A 28 -1.752 0.163 -6.332 1.00 0.00 C ATOM 431 SD MET A 28 -1.234 0.487 -8.032 1.00 0.00 S ATOM 432 CE MET A 28 0.560 0.544 -7.744 1.00 0.00 C ATOM 0 H MET A 28 -3.837 1.692 -3.714 1.00 0.00 H new ATOM 0 HA MET A 28 -3.553 2.131 -6.642 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.396 -0.444 -5.094 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.784 -0.346 -6.800 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.278 0.911 -5.697 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.343 -0.805 -6.044 1.00 0.00 H new ATOM 0 HE1 MET A 28 1.084 0.451 -8.695 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.823 1.492 -7.275 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.850 -0.277 -7.089 1.00 0.00 H new ATOM 442 N ASP A 29 -6.038 0.533 -5.160 1.00 0.00 N ATOM 443 CA ASP A 29 -7.516 0.411 -5.162 1.00 0.00 C ATOM 444 C ASP A 29 -8.162 0.618 -3.779 1.00 0.00 C ATOM 445 O ASP A 29 -9.382 0.732 -3.640 1.00 0.00 O ATOM 446 CB ASP A 29 -7.917 -0.971 -5.701 1.00 0.00 C ATOM 447 CG ASP A 29 -9.421 -1.064 -5.980 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.907 -0.272 -6.818 1.00 0.00 O ATOM 449 OD2 ASP A 29 -10.102 -1.916 -5.366 1.00 0.00 O ATOM 0 H ASP A 29 -5.565 -0.240 -4.692 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.886 1.210 -5.804 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.365 -1.177 -6.618 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.634 -1.738 -4.980 1.00 0.00 H new ATOM 454 N CYS A 30 -7.345 0.659 -2.729 1.00 0.00 N ATOM 455 CA CYS A 30 -7.798 0.715 -1.343 1.00 0.00 C ATOM 456 C CYS A 30 -8.176 2.137 -0.900 1.00 0.00 C ATOM 457 O CYS A 30 -8.223 3.059 -1.717 1.00 0.00 O ATOM 458 CB CYS A 30 -6.704 0.093 -0.487 1.00 0.00 C ATOM 459 SG CYS A 30 -6.571 -1.697 -0.747 1.00 0.00 S ATOM 0 H CYS A 30 -6.329 0.654 -2.821 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.723 0.150 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.749 0.565 -0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.910 0.292 0.565 1.00 0.00 H new ATOM 0 HG CYS A 30 -5.335 -2.008 -1.001 1.00 0.00 H new ATOM 464 N ARG A 31 -8.462 2.309 0.398 1.00 0.00 N ATOM 465 CA ARG A 31 -8.998 3.541 0.977 1.00 0.00 C ATOM 466 C ARG A 31 -8.143 4.757 0.634 1.00 0.00 C ATOM 467 O ARG A 31 -6.922 4.656 0.483 1.00 0.00 O ATOM 468 CB ARG A 31 -9.144 3.447 2.510 1.00 0.00 C ATOM 469 CG ARG A 31 -9.428 2.063 3.112 1.00 0.00 C ATOM 470 CD ARG A 31 -9.920 2.207 4.553 1.00 0.00 C ATOM 471 NE ARG A 31 -10.521 0.960 5.054 1.00 0.00 N ATOM 472 CZ ARG A 31 -10.145 0.238 6.114 1.00 0.00 C ATOM 473 NH1 ARG A 31 -9.078 0.571 6.831 1.00 0.00 N ATOM 474 NH2 ARG A 31 -10.834 -0.845 6.451 1.00 0.00 N ATOM 0 H ARG A 31 -8.322 1.573 1.090 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.986 3.667 0.534 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.226 3.827 2.959 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.949 4.117 2.813 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.177 1.545 2.514 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.524 1.455 3.087 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.086 2.492 5.195 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.654 3.011 4.608 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.320 0.604 4.529 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.528 1.392 6.576 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.808 0.006 7.636 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.647 -1.124 5.902 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.550 -1.399 7.259 1.00 0.00 H new ATOM 488 N TRP A 32 -8.751 5.931 0.636 1.00 0.00 N ATOM 489 CA TRP A 32 -8.070 7.208 0.490 1.00 0.00 C ATOM 490 C TRP A 32 -7.202 7.498 1.728 1.00 0.00 C ATOM 491 O TRP A 32 -6.128 8.087 1.605 1.00 0.00 O ATOM 492 CB TRP A 32 -9.185 8.231 0.225 1.00 0.00 C ATOM 493 CG TRP A 32 -8.887 9.688 0.116 1.00 0.00 C ATOM 494 CD1 TRP A 32 -7.689 10.281 -0.087 1.00 0.00 C ATOM 495 CD2 TRP A 32 -9.863 10.766 0.171 1.00 0.00 C ATOM 496 NE1 TRP A 32 -7.869 11.646 -0.177 1.00 0.00 N ATOM 497 CE2 TRP A 32 -9.183 12.002 0.008 1.00 0.00 C ATOM 498 CE3 TRP A 32 -11.260 10.820 0.360 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -9.853 13.230 0.047 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -11.948 12.046 0.392 1.00 0.00 C ATOM 501 CH2 TRP A 32 -11.245 13.253 0.236 1.00 0.00 C ATOM 0 H TRP A 32 -9.761 6.026 0.742 1.00 0.00 H new ATOM 0 HA TRP A 32 -7.359 7.235 -0.336 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -9.674 7.936 -0.704 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.919 8.115 1.022 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -6.742 9.768 -0.166 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -7.117 12.311 -0.359 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -11.813 9.900 0.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -9.304 14.153 -0.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -13.018 12.060 0.537 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -11.773 14.195 0.261 1.00 0.00 H new ATOM 512 N ARG A 33 -7.587 7.016 2.918 1.00 0.00 N ATOM 513 CA ARG A 33 -6.815 7.267 4.143 1.00 0.00 C ATOM 514 C ARG A 33 -5.747 6.208 4.453 1.00 0.00 C ATOM 515 O ARG A 33 -5.004 6.338 5.423 1.00 0.00 O ATOM 516 CB ARG A 33 -7.798 7.438 5.315 1.00 0.00 C ATOM 517 CG ARG A 33 -7.205 8.274 6.456 1.00 0.00 C ATOM 518 CD ARG A 33 -8.282 8.997 7.281 1.00 0.00 C ATOM 519 NE ARG A 33 -7.720 10.202 7.901 1.00 0.00 N ATOM 520 CZ ARG A 33 -8.283 11.003 8.806 1.00 0.00 C ATOM 521 NH1 ARG A 33 -9.447 10.704 9.372 1.00 0.00 N ATOM 522 NH2 ARG A 33 -7.652 12.121 9.144 1.00 0.00 N ATOM 0 H ARG A 33 -8.425 6.452 3.058 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.243 8.181 3.985 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.710 7.914 4.955 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.080 6.456 5.696 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.624 7.626 7.112 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.515 9.009 6.042 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.122 9.266 6.640 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.670 8.330 8.051 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.779 10.460 7.602 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.932 9.844 9.117 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.856 11.335 10.062 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.756 12.351 8.714 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.063 12.750 9.834 1.00 0.00 H new ATOM 536 N TRP A 34 -5.678 5.128 3.676 1.00 0.00 N ATOM 537 CA TRP A 34 -4.717 4.037 3.849 1.00 0.00 C ATOM 538 C TRP A 34 -3.827 3.995 2.603 1.00 0.00 C ATOM 539 O TRP A 34 -4.005 4.783 1.673 1.00 0.00 O ATOM 540 CB TRP A 34 -5.459 2.722 4.141 1.00 0.00 C ATOM 541 CG TRP A 34 -6.021 2.600 5.524 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.848 3.442 6.190 1.00 0.00 C ATOM 543 CD2 TRP A 34 -5.746 1.522 6.444 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.062 2.964 7.472 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.400 1.773 7.680 1.00 0.00 C ATOM 546 CE3 TRP A 34 -4.984 0.354 6.323 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.310 0.873 8.751 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -4.861 -0.533 7.397 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.526 -0.281 8.608 1.00 0.00 C ATOM 0 H TRP A 34 -6.307 4.983 2.886 1.00 0.00 H new ATOM 0 HA TRP A 34 -4.069 4.197 4.711 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.274 2.616 3.425 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.774 1.891 3.970 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.275 4.347 5.783 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.636 3.433 8.173 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.486 0.136 5.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.837 1.066 9.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.250 -1.418 7.294 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -5.434 -0.976 9.429 1.00 0.00 H new ATOM 560 N LYS A 35 -2.879 3.068 2.526 1.00 0.00 N ATOM 561 CA LYS A 35 -2.062 2.809 1.341 1.00 0.00 C ATOM 562 C LYS A 35 -2.015 1.309 1.101 1.00 0.00 C ATOM 563 O LYS A 35 -2.715 0.530 1.748 1.00 0.00 O ATOM 564 CB LYS A 35 -0.658 3.414 1.516 1.00 0.00 C ATOM 565 CG LYS A 35 0.134 2.822 2.687 1.00 0.00 C ATOM 566 CD LYS A 35 1.528 3.431 2.632 1.00 0.00 C ATOM 567 CE LYS A 35 2.269 3.231 3.947 1.00 0.00 C ATOM 568 NZ LYS A 35 3.381 4.191 4.021 1.00 0.00 N ATOM 0 H LYS A 35 -2.649 2.456 3.309 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.502 3.286 0.465 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.092 3.266 0.596 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.753 4.490 1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.350 3.052 3.636 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.184 1.736 2.609 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.095 2.976 1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.454 4.496 2.412 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.590 3.376 4.787 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.647 2.211 4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.277 3.699 3.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.241 4.940 3.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.412 4.614 4.971 1.00 0.00 H new ATOM 582 N CYS A 36 -1.177 0.889 0.169 1.00 0.00 N ATOM 583 CA CYS A 36 -0.947 -0.492 -0.179 1.00 0.00 C ATOM 584 C CYS A 36 0.567 -0.649 -0.293 1.00 0.00 C ATOM 585 O CYS A 36 1.264 0.334 -0.527 1.00 0.00 O ATOM 586 CB CYS A 36 -1.624 -0.719 -1.526 1.00 0.00 C ATOM 587 SG CYS A 36 -3.418 -0.810 -1.462 1.00 0.00 S ATOM 0 H CYS A 36 -0.616 1.534 -0.387 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.340 -1.205 0.546 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.339 0.088 -2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.242 -1.644 -1.957 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.815 -1.926 -1.998 1.00 0.00 H new ATOM 592 N CYS A 37 1.087 -1.867 -0.164 1.00 0.00 N ATOM 593 CA CYS A 37 2.484 -2.137 -0.469 1.00 0.00 C ATOM 594 C CYS A 37 2.593 -3.623 -0.728 1.00 0.00 C ATOM 595 O CYS A 37 1.856 -4.398 -0.110 1.00 0.00 O ATOM 596 CB CYS A 37 3.363 -1.772 0.724 1.00 0.00 C ATOM 597 SG CYS A 37 4.498 -3.039 1.344 1.00 0.00 S ATOM 0 H CYS A 37 0.559 -2.681 0.150 1.00 0.00 H new ATOM 0 HA CYS A 37 2.811 -1.552 -1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.952 -0.896 0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.710 -1.475 1.545 1.00 0.00 H new ATOM 0 HG CYS A 37 5.411 -2.480 2.082 1.00 0.00 H new ATOM 602 N LYS A 38 3.505 -4.022 -1.614 1.00 0.00 N ATOM 603 CA LYS A 38 3.700 -5.429 -1.924 1.00 0.00 C ATOM 604 C LYS A 38 4.071 -6.189 -0.641 1.00 0.00 C ATOM 605 O LYS A 38 5.060 -5.846 0.007 1.00 0.00 O ATOM 606 CB LYS A 38 4.561 -5.619 -3.176 1.00 0.00 C ATOM 607 CG LYS A 38 6.011 -5.717 -2.847 1.00 0.00 C ATOM 608 CD LYS A 38 6.913 -5.994 -4.057 1.00 0.00 C ATOM 609 CE LYS A 38 8.243 -6.584 -3.575 1.00 0.00 C ATOM 610 NZ LYS A 38 8.176 -8.046 -3.328 1.00 0.00 N ATOM 0 H LYS A 38 4.118 -3.388 -2.127 1.00 0.00 H new ATOM 0 HA LYS A 38 2.776 -5.911 -2.242 1.00 0.00 H new ATOM 0 HB2 LYS A 38 4.246 -6.522 -3.699 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.400 -4.784 -3.857 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.329 -4.787 -2.376 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.153 -6.510 -2.113 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.421 -6.687 -4.740 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.091 -5.072 -4.611 1.00 0.00 H new ATOM 0 HE2 LYS A 38 9.014 -6.382 -4.319 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.546 -6.080 -2.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.104 -8.386 -3.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.462 -8.242 -2.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.915 -8.535 -4.208 1.00 0.00 H new ATOM 624 N LYS A 39 3.254 -7.173 -0.252 1.00 0.00 N ATOM 625 CA LYS A 39 3.496 -8.002 0.929 1.00 0.00 C ATOM 626 C LYS A 39 4.909 -8.580 0.853 1.00 0.00 C ATOM 627 O LYS A 39 5.236 -9.223 -0.146 1.00 0.00 O ATOM 628 CB LYS A 39 2.391 -9.067 1.095 1.00 0.00 C ATOM 629 CG LYS A 39 2.088 -9.973 -0.120 1.00 0.00 C ATOM 630 CD LYS A 39 2.805 -11.340 -0.179 1.00 0.00 C ATOM 631 CE LYS A 39 1.755 -12.459 -0.300 1.00 0.00 C ATOM 632 NZ LYS A 39 2.322 -13.810 -0.497 1.00 0.00 N ATOM 0 H LYS A 39 2.400 -7.417 -0.753 1.00 0.00 H new ATOM 0 HA LYS A 39 3.444 -7.397 1.834 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.664 -9.708 1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.469 -8.556 1.372 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.013 -10.154 -0.146 1.00 0.00 H new ATOM 0 HG3 LYS A 39 2.340 -9.420 -1.025 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.486 -11.370 -1.030 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.408 -11.486 0.717 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.141 -12.464 0.601 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.093 -12.231 -1.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.550 -14.503 -0.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.884 -13.826 -1.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 2.931 -14.052 0.311 1.00 0.00 H new ATOM 646 N GLY A 40 5.741 -8.318 1.855 1.00 0.00 N ATOM 647 CA GLY A 40 7.150 -8.666 1.930 1.00 0.00 C ATOM 648 C GLY A 40 7.927 -7.417 2.313 1.00 0.00 C ATOM 649 O GLY A 40 8.511 -6.783 1.429 1.00 0.00 O ATOM 0 H GLY A 40 5.425 -7.824 2.690 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.309 -9.453 2.667 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.498 -9.051 0.972 1.00 0.00 H new ATOM 653 N SER A 41 7.895 -7.052 3.598 1.00 0.00 N ATOM 654 CA SER A 41 8.676 -5.975 4.185 1.00 0.00 C ATOM 655 C SER A 41 9.307 -6.533 5.458 1.00 0.00 C ATOM 656 O SER A 41 8.586 -7.090 6.297 1.00 0.00 O ATOM 657 CB SER A 41 7.801 -4.750 4.494 1.00 0.00 C ATOM 658 OG SER A 41 6.568 -5.066 5.138 1.00 0.00 O ATOM 0 H SER A 41 7.299 -7.521 4.279 1.00 0.00 H new ATOM 0 HA SER A 41 9.441 -5.634 3.488 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.364 -4.064 5.127 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.589 -4.224 3.563 1.00 0.00 H new ATOM 0 HG SER A 41 5.946 -4.315 5.041 1.00 0.00 H new ATOM 664 N GLY A 42 10.622 -6.392 5.605 1.00 0.00 N ATOM 665 CA GLY A 42 11.403 -7.022 6.654 1.00 0.00 C ATOM 666 C GLY A 42 12.276 -8.039 5.978 1.00 0.00 C ATOM 667 O GLY A 42 13.463 -7.737 5.744 1.00 0.00 O ATOM 0 H GLY A 42 11.185 -5.819 4.977 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.005 -6.285 7.186 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.754 -7.495 7.391 1.00 0.00 H new TER 671 GLY A 42