USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 -162:sc= -2.53! USER MOD Set 1.2: A 37 CYS SG : rot -168:sc= -3.15! USER MOD Set 2.1: A 4 CYS SG : rot -124:sc= 1.13 USER MOD Set 2.2: A 30 CYS SG : rot -18:sc= -0.0698 USER MOD Set 2.3: A 36 CYS SG : rot 166:sc= -0.0301 USER MOD Single : A 1 TYR N :NH3+ -179:sc= 0.699 (180deg=0.699) 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 X(o=0,f=-0.0044) USER MOD Single : A 5 HIS : no HD1:sc= -0.996 X(o=-1,f=-1.1) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -139:sc= -0.241 (180deg=-1.3) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0.0168 USER MOD Single : A 27 LYS NZ :NH3+ -168:sc= 0.891 (180deg=0.783) USER MOD Single : A 28 MET CE :methyl 175:sc= -0.529 (180deg=-0.624) USER MOD Single : A 35 LYS NZ :NH3+ -110:sc= -1.06 (180deg=-3.21!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.858 -4.983 -3.834 1.00 0.00 N ATOM 2 CA TYR A 1 -8.392 -5.091 -3.739 1.00 0.00 C ATOM 3 C TYR A 1 -7.685 -5.444 -5.056 1.00 0.00 C ATOM 4 O TYR A 1 -6.453 -5.511 -5.069 1.00 0.00 O ATOM 5 CB TYR A 1 -7.980 -6.053 -2.615 1.00 0.00 C ATOM 6 CG TYR A 1 -8.472 -7.491 -2.695 1.00 0.00 C ATOM 7 CD1 TYR A 1 -8.182 -8.329 -3.795 1.00 0.00 C ATOM 8 CD2 TYR A 1 -9.218 -8.005 -1.619 1.00 0.00 C ATOM 9 CE1 TYR A 1 -8.723 -9.627 -3.861 1.00 0.00 C ATOM 10 CE2 TYR A 1 -9.736 -9.306 -1.669 1.00 0.00 C ATOM 11 CZ TYR A 1 -9.520 -10.113 -2.802 1.00 0.00 C ATOM 12 OH TYR A 1 -10.119 -11.328 -2.878 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.248 -4.726 -2.905 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.108 -4.251 -4.529 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.255 -5.896 -4.135 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.050 -4.085 -3.495 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.891 -6.074 -2.574 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.326 -5.633 -1.671 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -7.542 -7.972 -4.589 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -9.393 -7.392 -0.747 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -8.528 -10.250 -4.721 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -10.303 -9.691 -0.835 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.626 -11.495 -2.056 1.00 0.00 H new ATOM 22 N LYS A 2 -8.368 -5.723 -6.175 1.00 0.00 N ATOM 23 CA LYS A 2 -7.715 -6.339 -7.336 1.00 0.00 C ATOM 24 C LYS A 2 -6.559 -5.518 -7.926 1.00 0.00 C ATOM 25 O LYS A 2 -5.535 -6.112 -8.259 1.00 0.00 O ATOM 26 CB LYS A 2 -8.777 -6.743 -8.373 1.00 0.00 C ATOM 27 CG LYS A 2 -9.257 -8.169 -8.049 1.00 0.00 C ATOM 28 CD LYS A 2 -10.484 -8.635 -8.837 1.00 0.00 C ATOM 29 CE LYS A 2 -10.255 -8.638 -10.354 1.00 0.00 C ATOM 30 NZ LYS A 2 -11.354 -9.319 -11.066 1.00 0.00 N ATOM 0 H LYS A 2 -9.363 -5.534 -6.300 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.215 -7.243 -6.987 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.615 -6.046 -8.348 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.359 -6.703 -9.379 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.438 -8.863 -8.238 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.485 -8.226 -6.985 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.757 -9.640 -8.514 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.327 -7.985 -8.603 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.169 -7.612 -10.712 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.311 -9.135 -10.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.167 -9.303 -12.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.420 -10.305 -10.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.250 -8.830 -10.870 1.00 0.00 H new ATOM 44 N GLN A 3 -6.653 -4.190 -8.023 1.00 0.00 N ATOM 45 CA GLN A 3 -5.547 -3.383 -8.558 1.00 0.00 C ATOM 46 C GLN A 3 -4.379 -3.296 -7.575 1.00 0.00 C ATOM 47 O GLN A 3 -3.216 -3.204 -7.963 1.00 0.00 O ATOM 48 CB GLN A 3 -6.055 -1.975 -8.863 1.00 0.00 C ATOM 49 CG GLN A 3 -5.041 -1.139 -9.654 1.00 0.00 C ATOM 50 CD GLN A 3 -5.642 0.199 -10.055 1.00 0.00 C ATOM 51 OE1 GLN A 3 -6.605 0.239 -10.818 1.00 0.00 O ATOM 52 NE2 GLN A 3 -5.094 1.304 -9.579 1.00 0.00 N ATOM 0 H GLN A 3 -7.473 -3.652 -7.742 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.186 -3.866 -9.466 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -6.984 -2.043 -9.429 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -6.288 -1.467 -7.927 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -4.148 -0.976 -9.051 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.729 -1.684 -10.545 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.295 1.246 -8.947 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.470 2.215 -9.844 1.00 0.00 H new ATOM 61 N CYS A 4 -4.703 -3.291 -6.287 1.00 0.00 N ATOM 62 CA CYS A 4 -3.757 -3.342 -5.190 1.00 0.00 C ATOM 63 C CYS A 4 -2.899 -4.587 -5.347 1.00 0.00 C ATOM 64 O CYS A 4 -1.678 -4.472 -5.480 1.00 0.00 O ATOM 65 CB CYS A 4 -4.573 -3.306 -3.900 1.00 0.00 C ATOM 66 SG CYS A 4 -4.789 -1.730 -3.092 1.00 0.00 S ATOM 0 H CYS A 4 -5.672 -3.250 -5.971 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.066 -2.499 -5.173 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.562 -3.708 -4.119 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.103 -3.985 -3.188 1.00 0.00 H new ATOM 0 HG CYS A 4 -4.360 -1.808 -1.867 1.00 0.00 H new ATOM 71 N HIS A 5 -3.546 -5.750 -5.421 1.00 0.00 N ATOM 72 CA HIS A 5 -2.869 -7.029 -5.543 1.00 0.00 C ATOM 73 C HIS A 5 -2.086 -7.085 -6.860 1.00 0.00 C ATOM 74 O HIS A 5 -0.992 -7.644 -6.886 1.00 0.00 O ATOM 75 CB HIS A 5 -3.888 -8.167 -5.383 1.00 0.00 C ATOM 76 CG HIS A 5 -4.382 -8.363 -3.962 1.00 0.00 C ATOM 77 ND1 HIS A 5 -4.562 -9.579 -3.342 1.00 0.00 N ATOM 78 CD2 HIS A 5 -4.675 -7.396 -3.034 1.00 0.00 C ATOM 79 CE1 HIS A 5 -4.946 -9.348 -2.075 1.00 0.00 C ATOM 80 NE2 HIS A 5 -5.035 -8.030 -1.843 1.00 0.00 N ATOM 0 H HIS A 5 -4.563 -5.825 -5.397 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.135 -7.152 -4.747 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.743 -7.968 -6.029 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.436 -9.096 -5.730 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.634 -6.329 -3.196 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.154 -10.117 -1.345 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.311 -7.580 -0.970 1.00 0.00 H new ATOM 88 N LYS A 6 -2.541 -6.399 -7.919 1.00 0.00 N ATOM 89 CA LYS A 6 -1.751 -6.222 -9.136 1.00 0.00 C ATOM 90 C LYS A 6 -0.386 -5.591 -8.872 1.00 0.00 C ATOM 91 O LYS A 6 0.596 -6.075 -9.435 1.00 0.00 O ATOM 92 CB LYS A 6 -2.529 -5.463 -10.214 1.00 0.00 C ATOM 93 CG LYS A 6 -1.928 -5.772 -11.602 1.00 0.00 C ATOM 94 CD LYS A 6 -1.567 -4.513 -12.385 1.00 0.00 C ATOM 95 CE LYS A 6 -2.685 -4.014 -13.310 1.00 0.00 C ATOM 96 NZ LYS A 6 -2.334 -2.730 -13.955 1.00 0.00 N ATOM 0 H LYS A 6 -3.459 -5.957 -7.952 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.554 -7.223 -9.519 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.580 -5.752 -10.189 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.488 -4.391 -10.019 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.035 -6.385 -11.478 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.641 -6.361 -12.179 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.310 -3.721 -11.682 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.676 -4.711 -12.982 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.884 -4.763 -14.076 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.604 -3.893 -12.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.115 -2.426 -14.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.169 -2.008 -13.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.471 -2.851 -14.523 1.00 0.00 H new ATOM 110 N LYS A 7 -0.248 -4.556 -8.035 1.00 0.00 N ATOM 111 CA LYS A 7 1.086 -4.048 -7.677 1.00 0.00 C ATOM 112 C LYS A 7 1.781 -4.901 -6.604 1.00 0.00 C ATOM 113 O LYS A 7 2.820 -4.497 -6.080 1.00 0.00 O ATOM 114 CB LYS A 7 1.009 -2.590 -7.211 1.00 0.00 C ATOM 115 CG LYS A 7 2.219 -1.772 -7.671 1.00 0.00 C ATOM 116 CD LYS A 7 2.027 -1.185 -9.073 1.00 0.00 C ATOM 117 CE LYS A 7 3.214 -0.278 -9.346 1.00 0.00 C ATOM 118 NZ LYS A 7 3.058 0.602 -10.532 1.00 0.00 N ATOM 0 H LYS A 7 -1.026 -4.060 -7.599 1.00 0.00 H new ATOM 0 HA LYS A 7 1.688 -4.109 -8.583 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.097 -2.135 -7.597 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.945 -2.561 -6.123 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.398 -0.963 -6.963 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.106 -2.405 -7.663 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.970 -1.979 -9.818 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.094 -0.625 -9.131 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.389 0.344 -8.468 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.103 -0.895 -9.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.911 1.186 -10.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.923 0.018 -11.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.231 1.219 -10.400 1.00 0.00 H new ATOM 132 N GLY A 8 1.214 -6.039 -6.204 1.00 0.00 N ATOM 133 CA GLY A 8 1.728 -6.842 -5.107 1.00 0.00 C ATOM 134 C GLY A 8 1.249 -6.368 -3.744 1.00 0.00 C ATOM 135 O GLY A 8 1.674 -6.961 -2.748 1.00 0.00 O ATOM 0 H GLY A 8 0.378 -6.428 -6.639 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.425 -7.879 -5.251 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.818 -6.822 -5.130 1.00 0.00 H new ATOM 139 N GLY A 9 0.407 -5.327 -3.656 1.00 0.00 N ATOM 140 CA GLY A 9 -0.008 -4.803 -2.359 1.00 0.00 C ATOM 141 C GLY A 9 -1.361 -5.305 -1.882 1.00 0.00 C ATOM 142 O GLY A 9 -2.257 -5.529 -2.683 1.00 0.00 O ATOM 0 H GLY A 9 0.008 -4.841 -4.459 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.746 -5.066 -1.617 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.036 -3.715 -2.413 1.00 0.00 H new ATOM 146 N HIS A 10 -1.523 -5.415 -0.562 1.00 0.00 N ATOM 147 CA HIS A 10 -2.719 -5.984 0.049 1.00 0.00 C ATOM 148 C HIS A 10 -3.694 -4.850 0.402 1.00 0.00 C ATOM 149 O HIS A 10 -4.717 -4.686 -0.265 1.00 0.00 O ATOM 150 CB HIS A 10 -2.301 -6.847 1.255 1.00 0.00 C ATOM 151 CG HIS A 10 -2.799 -8.261 1.145 1.00 0.00 C ATOM 152 ND1 HIS A 10 -2.110 -9.253 0.495 1.00 0.00 N ATOM 153 CD2 HIS A 10 -3.953 -8.807 1.638 1.00 0.00 C ATOM 154 CE1 HIS A 10 -2.825 -10.381 0.577 1.00 0.00 C ATOM 155 NE2 HIS A 10 -3.947 -10.163 1.284 1.00 0.00 N ATOM 0 H HIS A 10 -0.823 -5.109 0.114 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.249 -6.643 -0.639 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.214 -6.852 1.336 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.686 -6.399 2.171 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.722 -8.291 2.194 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.542 -11.327 0.140 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.660 -10.854 1.519 1.00 0.00 H new ATOM 163 N CYS A 11 -3.326 -4.042 1.409 1.00 0.00 N ATOM 164 CA CYS A 11 -3.957 -2.834 1.942 1.00 0.00 C ATOM 165 C CYS A 11 -3.307 -2.617 3.306 1.00 0.00 C ATOM 166 O CYS A 11 -3.514 -3.434 4.203 1.00 0.00 O ATOM 167 CB CYS A 11 -5.494 -2.880 2.071 1.00 0.00 C ATOM 168 SG CYS A 11 -6.287 -1.330 1.552 1.00 0.00 S ATOM 0 H CYS A 11 -2.474 -4.250 1.929 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.798 -2.016 1.239 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.881 -3.701 1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.762 -3.092 3.106 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.576 -1.437 1.683 1.00 0.00 H new ATOM 173 N PHE A 12 -2.465 -1.593 3.453 1.00 0.00 N ATOM 174 CA PHE A 12 -1.787 -1.285 4.710 1.00 0.00 C ATOM 175 C PHE A 12 -1.986 0.185 5.045 1.00 0.00 C ATOM 176 O PHE A 12 -2.088 1.007 4.133 1.00 0.00 O ATOM 177 CB PHE A 12 -0.281 -1.625 4.652 1.00 0.00 C ATOM 178 CG PHE A 12 0.070 -3.001 4.165 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.601 -4.103 4.705 1.00 0.00 C ATOM 180 CD2 PHE A 12 1.091 -3.187 3.220 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.388 -5.380 4.174 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.348 -4.477 2.724 1.00 0.00 C ATOM 183 CZ PHE A 12 0.569 -5.565 3.160 1.00 0.00 C ATOM 0 H PHE A 12 -2.234 -0.950 2.696 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.226 -1.904 5.493 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.210 -0.897 4.006 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.138 -1.498 5.650 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.283 -3.968 5.531 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.675 -2.346 2.877 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.957 -6.221 4.542 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.142 -4.633 2.009 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.706 -6.540 2.717 1.00 0.00 H new ATOM 193 N PRO A 13 -2.073 0.553 6.327 1.00 0.00 N ATOM 194 CA PRO A 13 -2.365 1.923 6.683 1.00 0.00 C ATOM 195 C PRO A 13 -1.171 2.819 6.372 1.00 0.00 C ATOM 196 O PRO A 13 -0.025 2.389 6.370 1.00 0.00 O ATOM 197 CB PRO A 13 -2.759 1.873 8.142 1.00 0.00 C ATOM 198 CG PRO A 13 -2.103 0.623 8.715 1.00 0.00 C ATOM 199 CD PRO A 13 -1.928 -0.293 7.505 1.00 0.00 C ATOM 0 HA PRO A 13 -3.178 2.364 6.106 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.421 2.766 8.668 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.843 1.829 8.252 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.146 0.854 9.182 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.727 0.160 9.479 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.950 -0.774 7.520 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.674 -1.087 7.507 1.00 0.00 H new ATOM 207 N LYS A 14 -1.408 4.096 6.112 1.00 0.00 N ATOM 208 CA LYS A 14 -0.398 5.112 5.924 1.00 0.00 C ATOM 209 C LYS A 14 0.554 5.083 7.109 1.00 0.00 C ATOM 210 O LYS A 14 1.756 5.078 6.869 1.00 0.00 O ATOM 211 CB LYS A 14 -1.109 6.464 5.759 1.00 0.00 C ATOM 212 CG LYS A 14 -0.220 7.712 5.864 1.00 0.00 C ATOM 213 CD LYS A 14 0.071 8.358 4.505 1.00 0.00 C ATOM 214 CE LYS A 14 0.916 7.453 3.603 1.00 0.00 C ATOM 215 NZ LYS A 14 1.186 8.080 2.292 1.00 0.00 N ATOM 0 H LYS A 14 -2.355 4.463 6.023 1.00 0.00 H new ATOM 0 HA LYS A 14 0.199 4.936 5.029 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.603 6.475 4.788 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.891 6.535 6.515 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.705 8.443 6.511 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.722 7.441 6.340 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.870 8.589 4.006 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.591 9.303 4.658 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.860 7.226 4.098 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.399 6.505 3.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.760 7.436 1.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.286 8.274 1.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.702 8.972 2.433 1.00 0.00 H new ATOM 229 N GLU A 15 0.025 4.960 8.330 1.00 0.00 N ATOM 230 CA GLU A 15 0.827 4.879 9.567 1.00 0.00 C ATOM 231 C GLU A 15 1.867 3.760 9.514 1.00 0.00 C ATOM 232 O GLU A 15 2.904 3.841 10.173 1.00 0.00 O ATOM 233 CB GLU A 15 -0.048 4.670 10.821 1.00 0.00 C ATOM 234 CG GLU A 15 -1.092 3.578 10.599 1.00 0.00 C ATOM 235 CD GLU A 15 -1.548 2.761 11.810 1.00 0.00 C ATOM 236 OE1 GLU A 15 -0.788 1.897 12.298 1.00 0.00 O ATOM 237 OE2 GLU A 15 -2.764 2.857 12.124 1.00 0.00 O ATOM 0 H GLU A 15 -0.980 4.913 8.495 1.00 0.00 H new ATOM 0 HA GLU A 15 1.336 5.840 9.638 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.585 4.403 11.667 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.546 5.605 11.078 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.974 4.044 10.160 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.696 2.884 9.858 1.00 0.00 H new ATOM 244 N LYS A 16 1.607 2.700 8.742 1.00 0.00 N ATOM 245 CA LYS A 16 2.494 1.553 8.706 1.00 0.00 C ATOM 246 C LYS A 16 3.849 1.937 8.155 1.00 0.00 C ATOM 247 O LYS A 16 4.845 1.389 8.605 1.00 0.00 O ATOM 248 CB LYS A 16 1.801 0.401 7.951 1.00 0.00 C ATOM 249 CG LYS A 16 2.048 0.390 6.442 1.00 0.00 C ATOM 250 CD LYS A 16 3.232 -0.482 6.048 1.00 0.00 C ATOM 251 CE LYS A 16 3.245 -1.982 6.403 1.00 0.00 C ATOM 252 NZ LYS A 16 3.880 -2.300 7.711 1.00 0.00 N ATOM 0 H LYS A 16 0.789 2.621 8.138 1.00 0.00 H new ATOM 0 HA LYS A 16 2.695 1.191 9.714 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.142 -0.546 8.369 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.727 0.461 8.130 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.153 0.032 5.934 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.223 1.410 6.099 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.344 -0.405 4.966 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.122 -0.037 6.493 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.219 -2.349 6.413 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.770 -2.524 5.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.461 -3.157 7.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.482 -1.505 8.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.142 -2.460 8.426 1.00 0.00 H new ATOM 266 N ILE A 17 3.836 2.854 7.187 1.00 0.00 N ATOM 267 CA ILE A 17 4.935 3.345 6.391 1.00 0.00 C ATOM 268 C ILE A 17 5.812 2.148 5.987 1.00 0.00 C ATOM 269 O ILE A 17 6.726 1.743 6.708 1.00 0.00 O ATOM 270 CB ILE A 17 5.610 4.486 7.184 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.020 5.854 6.757 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.121 4.606 6.904 1.00 0.00 C ATOM 273 CD1 ILE A 17 4.983 6.848 7.918 1.00 0.00 C ATOM 0 H ILE A 17 2.962 3.310 6.924 1.00 0.00 H new ATOM 0 HA ILE A 17 4.644 3.795 5.442 1.00 0.00 H new ATOM 0 HB ILE A 17 5.434 4.246 8.233 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.616 6.268 5.944 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.011 5.709 6.371 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.536 5.425 7.491 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.617 3.675 7.179 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.280 4.802 5.844 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.562 7.793 7.575 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.365 6.446 8.721 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.995 7.014 8.287 1.00 0.00 H new ATOM 285 N CYS A 18 5.480 1.504 4.865 1.00 0.00 N ATOM 286 CA CYS A 18 6.266 0.356 4.463 1.00 0.00 C ATOM 287 C CYS A 18 7.616 0.902 3.993 1.00 0.00 C ATOM 288 O CYS A 18 7.646 1.878 3.237 1.00 0.00 O ATOM 289 CB CYS A 18 5.586 -0.420 3.351 1.00 0.00 C ATOM 290 SG CYS A 18 5.383 -2.182 3.739 1.00 0.00 S ATOM 0 H CYS A 18 4.706 1.750 4.248 1.00 0.00 H new ATOM 0 HA CYS A 18 6.385 -0.339 5.294 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.608 0.018 3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.169 -0.320 2.436 1.00 0.00 H new ATOM 0 HG CYS A 18 5.151 -2.844 2.644 1.00 0.00 H new ATOM 295 N LEU A 19 8.713 0.287 4.418 1.00 0.00 N ATOM 296 CA LEU A 19 10.062 0.715 4.064 1.00 0.00 C ATOM 297 C LEU A 19 10.793 -0.458 3.390 1.00 0.00 C ATOM 298 O LEU A 19 10.377 -1.613 3.532 1.00 0.00 O ATOM 299 CB LEU A 19 10.754 1.292 5.326 1.00 0.00 C ATOM 300 CG LEU A 19 11.255 2.758 5.245 1.00 0.00 C ATOM 301 CD1 LEU A 19 10.255 3.755 4.634 1.00 0.00 C ATOM 302 CD2 LEU A 19 11.595 3.252 6.652 1.00 0.00 C ATOM 0 H LEU A 19 8.691 -0.532 5.025 1.00 0.00 H new ATOM 0 HA LEU A 19 10.066 1.524 3.333 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.055 1.218 6.159 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.606 0.656 5.567 1.00 0.00 H new ATOM 0 HG LEU A 19 12.120 2.728 4.582 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.697 4.751 4.621 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.015 3.451 3.615 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.344 3.770 5.233 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.948 4.282 6.601 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.705 3.204 7.279 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.375 2.622 7.080 1.00 0.00 H new ATOM 314 N PRO A 20 11.844 -0.180 2.600 1.00 0.00 N ATOM 315 CA PRO A 20 12.169 1.148 2.095 1.00 0.00 C ATOM 316 C PRO A 20 11.074 1.692 1.158 1.00 0.00 C ATOM 317 O PRO A 20 10.246 0.908 0.681 1.00 0.00 O ATOM 318 CB PRO A 20 13.477 0.989 1.354 1.00 0.00 C ATOM 319 CG PRO A 20 13.443 -0.450 0.863 1.00 0.00 C ATOM 320 CD PRO A 20 12.714 -1.176 1.995 1.00 0.00 C ATOM 0 HA PRO A 20 12.243 1.867 2.911 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.555 1.693 0.525 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.331 1.169 2.007 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.912 -0.542 -0.085 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.446 -0.848 0.707 1.00 0.00 H new ATOM 0 HD2 PRO A 20 12.139 -2.020 1.614 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.420 -1.575 2.724 1.00 0.00 H new ATOM 328 N PRO A 21 11.046 3.012 0.894 1.00 0.00 N ATOM 329 CA PRO A 21 10.023 3.644 0.072 1.00 0.00 C ATOM 330 C PRO A 21 10.320 3.376 -1.412 1.00 0.00 C ATOM 331 O PRO A 21 10.775 4.251 -2.155 1.00 0.00 O ATOM 332 CB PRO A 21 10.052 5.122 0.478 1.00 0.00 C ATOM 333 CG PRO A 21 11.511 5.363 0.858 1.00 0.00 C ATOM 334 CD PRO A 21 11.995 4.010 1.381 1.00 0.00 C ATOM 0 HA PRO A 21 9.017 3.252 0.222 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.739 5.769 -0.342 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.382 5.321 1.314 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.097 5.690 -0.001 1.00 0.00 H new ATOM 0 HG3 PRO A 21 11.601 6.139 1.619 1.00 0.00 H new ATOM 0 HD2 PRO A 21 13.002 3.794 1.024 1.00 0.00 H new ATOM 0 HD3 PRO A 21 12.036 4.007 2.470 1.00 0.00 H new ATOM 342 N SER A 22 10.120 2.130 -1.837 1.00 0.00 N ATOM 343 CA SER A 22 10.355 1.632 -3.187 1.00 0.00 C ATOM 344 C SER A 22 9.107 0.874 -3.633 1.00 0.00 C ATOM 345 O SER A 22 8.491 1.218 -4.642 1.00 0.00 O ATOM 346 CB SER A 22 11.606 0.736 -3.222 1.00 0.00 C ATOM 347 OG SER A 22 12.696 1.303 -2.519 1.00 0.00 O ATOM 0 H SER A 22 9.771 1.403 -1.213 1.00 0.00 H new ATOM 0 HA SER A 22 10.541 2.459 -3.872 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.366 -0.236 -2.791 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.896 0.562 -4.258 1.00 0.00 H new ATOM 0 HG SER A 22 13.466 0.699 -2.567 1.00 0.00 H new ATOM 353 N SER A 23 8.717 -0.143 -2.867 1.00 0.00 N ATOM 354 CA SER A 23 7.502 -0.930 -3.046 1.00 0.00 C ATOM 355 C SER A 23 6.304 -0.269 -2.364 1.00 0.00 C ATOM 356 O SER A 23 5.212 -0.802 -2.490 1.00 0.00 O ATOM 357 CB SER A 23 7.716 -2.342 -2.489 1.00 0.00 C ATOM 358 OG SER A 23 9.074 -2.705 -2.342 1.00 0.00 O ATOM 0 H SER A 23 9.267 -0.454 -2.067 1.00 0.00 H new ATOM 0 HA SER A 23 7.286 -0.988 -4.113 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.224 -2.417 -1.519 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.229 -3.059 -3.150 1.00 0.00 H new ATOM 0 HG SER A 23 9.132 -3.614 -1.982 1.00 0.00 H new ATOM 364 N ASP A 24 6.455 0.851 -1.648 1.00 0.00 N ATOM 365 CA ASP A 24 5.358 1.567 -0.979 1.00 0.00 C ATOM 366 C ASP A 24 4.802 2.606 -1.973 1.00 0.00 C ATOM 367 O ASP A 24 4.902 3.808 -1.752 1.00 0.00 O ATOM 368 CB ASP A 24 5.885 2.170 0.344 1.00 0.00 C ATOM 369 CG ASP A 24 4.834 2.856 1.243 1.00 0.00 C ATOM 370 OD1 ASP A 24 4.249 2.207 2.141 1.00 0.00 O ATOM 371 OD2 ASP A 24 4.651 4.093 1.160 1.00 0.00 O ATOM 0 H ASP A 24 7.363 1.296 -1.513 1.00 0.00 H new ATOM 0 HA ASP A 24 4.533 0.911 -0.702 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.361 1.375 0.918 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.660 2.898 0.105 1.00 0.00 H new ATOM 376 N PHE A 25 4.340 2.141 -3.143 1.00 0.00 N ATOM 377 CA PHE A 25 4.179 2.901 -4.400 1.00 0.00 C ATOM 378 C PHE A 25 3.502 4.266 -4.207 1.00 0.00 C ATOM 379 O PHE A 25 4.137 5.300 -4.395 1.00 0.00 O ATOM 380 CB PHE A 25 3.449 2.067 -5.490 1.00 0.00 C ATOM 381 CG PHE A 25 2.793 0.807 -5.000 1.00 0.00 C ATOM 382 CD1 PHE A 25 3.584 -0.338 -4.832 1.00 0.00 C ATOM 383 CD2 PHE A 25 1.422 0.780 -4.700 1.00 0.00 C ATOM 384 CE1 PHE A 25 3.026 -1.502 -4.295 1.00 0.00 C ATOM 385 CE2 PHE A 25 0.846 -0.398 -4.198 1.00 0.00 C ATOM 386 CZ PHE A 25 1.657 -1.529 -3.962 1.00 0.00 C ATOM 0 H PHE A 25 4.051 1.168 -3.248 1.00 0.00 H new ATOM 0 HA PHE A 25 5.192 3.106 -4.748 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.690 2.695 -5.957 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.168 1.805 -6.266 1.00 0.00 H new ATOM 0 HD1 PHE A 25 4.625 -0.321 -5.118 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.814 1.659 -4.854 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.641 -2.376 -4.136 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.214 -0.439 -3.993 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.227 -2.418 -3.525 1.00 0.00 H new ATOM 396 N GLY A 26 2.203 4.274 -3.894 1.00 0.00 N ATOM 397 CA GLY A 26 1.388 5.483 -3.956 1.00 0.00 C ATOM 398 C GLY A 26 -0.106 5.182 -3.911 1.00 0.00 C ATOM 399 O GLY A 26 -0.880 5.819 -4.618 1.00 0.00 O ATOM 0 H GLY A 26 1.692 3.445 -3.592 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.649 6.137 -3.124 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.619 6.026 -4.872 1.00 0.00 H new ATOM 403 N LYS A 27 -0.499 4.200 -3.091 1.00 0.00 N ATOM 404 CA LYS A 27 -1.795 3.506 -3.037 1.00 0.00 C ATOM 405 C LYS A 27 -2.286 2.987 -4.401 1.00 0.00 C ATOM 406 O LYS A 27 -1.747 3.315 -5.456 1.00 0.00 O ATOM 407 CB LYS A 27 -2.808 4.292 -2.164 1.00 0.00 C ATOM 408 CG LYS A 27 -3.701 5.360 -2.799 1.00 0.00 C ATOM 409 CD LYS A 27 -4.976 4.787 -3.451 1.00 0.00 C ATOM 410 CE LYS A 27 -6.138 5.783 -3.355 1.00 0.00 C ATOM 411 NZ LYS A 27 -7.417 5.227 -3.863 1.00 0.00 N ATOM 0 H LYS A 27 0.139 3.837 -2.383 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.661 2.563 -2.508 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.464 3.561 -1.691 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.242 4.775 -1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.987 6.084 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.128 5.900 -3.553 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.780 4.552 -4.497 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.251 3.853 -2.961 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.266 6.085 -2.316 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.888 6.681 -3.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.113 5.993 -3.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.258 4.779 -4.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.778 4.519 -3.193 1.00 0.00 H new ATOM 425 N MET A 28 -3.252 2.068 -4.390 1.00 0.00 N ATOM 426 CA MET A 28 -3.831 1.432 -5.558 1.00 0.00 C ATOM 427 C MET A 28 -5.353 1.451 -5.409 1.00 0.00 C ATOM 428 O MET A 28 -5.960 2.514 -5.384 1.00 0.00 O ATOM 429 CB MET A 28 -3.249 0.017 -5.710 1.00 0.00 C ATOM 430 CG MET A 28 -1.824 0.046 -6.242 1.00 0.00 C ATOM 431 SD MET A 28 -1.709 0.383 -8.010 1.00 0.00 S ATOM 432 CE MET A 28 -0.195 1.369 -7.961 1.00 0.00 C ATOM 0 H MET A 28 -3.667 1.735 -3.520 1.00 0.00 H new ATOM 0 HA MET A 28 -3.583 1.967 -6.475 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.266 -0.489 -4.745 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.877 -0.564 -6.385 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.260 0.805 -5.700 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.349 -0.913 -6.034 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.113 1.614 -8.978 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.378 2.289 -7.406 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.594 0.800 -7.470 1.00 0.00 H new ATOM 442 N ASP A 29 -5.961 0.288 -5.193 1.00 0.00 N ATOM 443 CA ASP A 29 -7.379 0.064 -4.905 1.00 0.00 C ATOM 444 C ASP A 29 -7.743 0.432 -3.454 1.00 0.00 C ATOM 445 O ASP A 29 -8.794 0.044 -2.945 1.00 0.00 O ATOM 446 CB ASP A 29 -7.651 -1.432 -5.140 1.00 0.00 C ATOM 447 CG ASP A 29 -9.066 -1.770 -5.587 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.873 -0.860 -5.887 1.00 0.00 O ATOM 449 OD2 ASP A 29 -9.313 -2.985 -5.756 1.00 0.00 O ATOM 0 H ASP A 29 -5.439 -0.588 -5.216 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.985 0.698 -5.552 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.952 -1.798 -5.892 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.439 -1.973 -4.218 1.00 0.00 H new ATOM 454 N CYS A 30 -6.816 1.078 -2.739 1.00 0.00 N ATOM 455 CA CYS A 30 -6.897 1.274 -1.299 1.00 0.00 C ATOM 456 C CYS A 30 -7.856 2.405 -0.964 1.00 0.00 C ATOM 457 O CYS A 30 -8.024 3.347 -1.745 1.00 0.00 O ATOM 458 CB CYS A 30 -5.535 1.682 -0.711 1.00 0.00 C ATOM 459 SG CYS A 30 -4.069 0.930 -1.441 1.00 0.00 S ATOM 0 H CYS A 30 -5.978 1.483 -3.156 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.233 0.326 -0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.439 2.764 -0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.542 1.447 0.353 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.413 -0.128 -2.113 1.00 0.00 H new ATOM 464 N ARG A 31 -8.299 2.402 0.292 1.00 0.00 N ATOM 465 CA ARG A 31 -8.833 3.573 0.975 1.00 0.00 C ATOM 466 C ARG A 31 -7.870 4.731 0.781 1.00 0.00 C ATOM 467 O ARG A 31 -6.655 4.538 0.829 1.00 0.00 O ATOM 468 CB ARG A 31 -9.015 3.315 2.481 1.00 0.00 C ATOM 469 CG ARG A 31 -9.269 1.838 2.827 1.00 0.00 C ATOM 470 CD ARG A 31 -9.670 1.586 4.277 1.00 0.00 C ATOM 471 NE ARG A 31 -10.160 0.207 4.447 1.00 0.00 N ATOM 472 CZ ARG A 31 -10.076 -0.551 5.547 1.00 0.00 C ATOM 473 NH1 ARG A 31 -9.458 -0.101 6.633 1.00 0.00 N ATOM 474 NH2 ARG A 31 -10.611 -1.765 5.555 1.00 0.00 N ATOM 0 H ARG A 31 -8.295 1.565 0.874 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.810 3.804 0.552 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.124 3.655 3.010 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.850 3.914 2.845 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.054 1.455 2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.367 1.267 2.609 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.815 1.757 4.931 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.445 2.292 4.574 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.613 -0.217 3.637 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.042 0.830 6.634 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.400 -0.687 7.466 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.085 -2.119 4.724 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.548 -2.344 6.392 1.00 0.00 H new ATOM 488 N TRP A 32 -8.402 5.936 0.671 1.00 0.00 N ATOM 489 CA TRP A 32 -7.629 7.161 0.513 1.00 0.00 C ATOM 490 C TRP A 32 -6.817 7.476 1.773 1.00 0.00 C ATOM 491 O TRP A 32 -5.709 8.011 1.689 1.00 0.00 O ATOM 492 CB TRP A 32 -8.610 8.258 0.056 1.00 0.00 C ATOM 493 CG TRP A 32 -8.281 9.709 0.209 1.00 0.00 C ATOM 494 CD1 TRP A 32 -7.059 10.278 0.165 1.00 0.00 C ATOM 495 CD2 TRP A 32 -9.214 10.793 0.492 1.00 0.00 C ATOM 496 NE1 TRP A 32 -7.168 11.626 0.442 1.00 0.00 N ATOM 497 CE2 TRP A 32 -8.470 11.988 0.707 1.00 0.00 C ATOM 498 CE3 TRP A 32 -10.614 10.874 0.658 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -9.078 13.181 1.131 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -11.237 12.067 1.067 1.00 0.00 C ATOM 501 CH2 TRP A 32 -10.470 13.216 1.323 1.00 0.00 C ATOM 0 H TRP A 32 -9.409 6.096 0.689 1.00 0.00 H new ATOM 0 HA TRP A 32 -6.860 7.068 -0.253 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -8.807 8.087 -1.002 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.547 8.087 0.586 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -6.137 9.759 -0.053 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -6.381 12.274 0.449 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -11.220 10.001 0.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -8.481 14.064 1.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -12.310 12.100 1.185 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -10.948 14.122 1.666 1.00 0.00 H new ATOM 512 N ARG A 33 -7.302 7.065 2.945 1.00 0.00 N ATOM 513 CA ARG A 33 -6.544 7.193 4.186 1.00 0.00 C ATOM 514 C ARG A 33 -5.506 6.075 4.375 1.00 0.00 C ATOM 515 O ARG A 33 -4.716 6.131 5.318 1.00 0.00 O ATOM 516 CB ARG A 33 -7.548 7.284 5.346 1.00 0.00 C ATOM 517 CG ARG A 33 -6.896 7.827 6.629 1.00 0.00 C ATOM 518 CD ARG A 33 -7.898 8.284 7.695 1.00 0.00 C ATOM 519 NE ARG A 33 -7.176 8.955 8.785 1.00 0.00 N ATOM 520 CZ ARG A 33 -7.690 9.568 9.860 1.00 0.00 C ATOM 521 NH1 ARG A 33 -8.994 9.634 10.085 1.00 0.00 N ATOM 522 NH2 ARG A 33 -6.877 10.177 10.704 1.00 0.00 N ATOM 0 H ARG A 33 -8.222 6.639 3.059 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.945 8.103 4.153 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.377 7.931 5.059 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.967 6.297 5.542 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.257 7.053 7.054 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.251 8.666 6.369 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.629 8.963 7.256 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.450 7.428 8.082 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.158 8.954 8.715 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.647 9.208 9.427 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.345 10.110 10.916 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.871 10.177 10.533 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.255 10.648 11.526 1.00 0.00 H new ATOM 536 N TRP A 34 -5.509 5.044 3.531 1.00 0.00 N ATOM 537 CA TRP A 34 -4.630 3.881 3.615 1.00 0.00 C ATOM 538 C TRP A 34 -3.759 3.872 2.362 1.00 0.00 C ATOM 539 O TRP A 34 -3.792 4.791 1.538 1.00 0.00 O ATOM 540 CB TRP A 34 -5.449 2.592 3.799 1.00 0.00 C ATOM 541 CG TRP A 34 -6.128 2.458 5.124 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.998 3.310 5.711 1.00 0.00 C ATOM 543 CD2 TRP A 34 -5.981 1.358 6.052 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.368 2.819 6.946 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.740 1.624 7.223 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.255 0.162 6.002 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.745 0.748 8.316 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.250 -0.722 7.089 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.987 -0.435 8.251 1.00 0.00 C ATOM 0 H TRP A 34 -6.150 4.995 2.739 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.981 3.936 4.489 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.204 2.544 3.014 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.788 1.737 3.658 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.350 4.235 5.279 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -8.024 3.282 7.575 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.691 -0.082 5.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -7.324 0.978 9.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.674 -1.634 7.033 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -5.971 -1.118 9.088 1.00 0.00 H new ATOM 560 N LYS A 35 -2.924 2.852 2.234 1.00 0.00 N ATOM 561 CA LYS A 35 -2.068 2.627 1.092 1.00 0.00 C ATOM 562 C LYS A 35 -1.877 1.136 0.884 1.00 0.00 C ATOM 563 O LYS A 35 -2.636 0.311 1.389 1.00 0.00 O ATOM 564 CB LYS A 35 -0.750 3.377 1.285 1.00 0.00 C ATOM 565 CG LYS A 35 0.012 2.976 2.558 1.00 0.00 C ATOM 566 CD LYS A 35 1.305 3.771 2.524 1.00 0.00 C ATOM 567 CE LYS A 35 2.135 3.686 3.798 1.00 0.00 C ATOM 568 NZ LYS A 35 3.306 4.574 3.582 1.00 0.00 N ATOM 0 H LYS A 35 -2.825 2.135 2.952 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.528 3.018 0.185 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.112 3.199 0.420 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.953 4.447 1.317 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.568 3.207 3.452 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.210 1.904 2.575 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.910 3.420 1.688 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.068 4.817 2.329 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.556 4.007 4.664 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.452 2.661 3.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.166 3.997 3.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.163 5.133 2.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.411 5.214 4.395 1.00 0.00 H new ATOM 582 N CYS A 36 -0.882 0.789 0.085 1.00 0.00 N ATOM 583 CA CYS A 36 -0.409 -0.554 -0.120 1.00 0.00 C ATOM 584 C CYS A 36 1.096 -0.463 -0.255 1.00 0.00 C ATOM 585 O CYS A 36 1.640 0.585 -0.602 1.00 0.00 O ATOM 586 CB CYS A 36 -0.994 -1.107 -1.415 1.00 0.00 C ATOM 587 SG CYS A 36 -2.335 -2.246 -1.120 1.00 0.00 S ATOM 0 H CYS A 36 -0.362 1.476 -0.461 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.700 -1.207 0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.350 -0.282 -2.032 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.209 -1.611 -1.979 1.00 0.00 H new ATOM 0 HG CYS A 36 -2.979 -2.455 -2.230 1.00 0.00 H new ATOM 592 N CYS A 37 1.725 -1.608 -0.072 1.00 0.00 N ATOM 593 CA CYS A 37 3.080 -1.904 -0.466 1.00 0.00 C ATOM 594 C CYS A 37 3.089 -3.365 -0.876 1.00 0.00 C ATOM 595 O CYS A 37 2.192 -4.078 -0.429 1.00 0.00 O ATOM 596 CB CYS A 37 3.962 -1.773 0.758 1.00 0.00 C ATOM 597 SG CYS A 37 5.727 -2.018 0.461 1.00 0.00 S ATOM 0 H CYS A 37 1.272 -2.401 0.383 1.00 0.00 H new ATOM 0 HA CYS A 37 3.425 -1.245 -1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.816 -0.782 1.188 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.631 -2.496 1.504 1.00 0.00 H new ATOM 0 HG CYS A 37 6.345 -2.140 1.598 1.00 0.00 H new ATOM 602 N LYS A 38 4.100 -3.841 -1.611 1.00 0.00 N ATOM 603 CA LYS A 38 4.359 -5.282 -1.720 1.00 0.00 C ATOM 604 C LYS A 38 4.274 -5.912 -0.323 1.00 0.00 C ATOM 605 O LYS A 38 4.801 -5.350 0.638 1.00 0.00 O ATOM 606 CB LYS A 38 5.741 -5.539 -2.348 1.00 0.00 C ATOM 607 CG LYS A 38 5.712 -5.453 -3.886 1.00 0.00 C ATOM 608 CD LYS A 38 5.823 -6.843 -4.541 1.00 0.00 C ATOM 609 CE LYS A 38 7.285 -7.311 -4.563 1.00 0.00 C ATOM 610 NZ LYS A 38 7.462 -8.698 -5.035 1.00 0.00 N ATOM 0 H LYS A 38 4.749 -3.255 -2.136 1.00 0.00 H new ATOM 0 HA LYS A 38 3.610 -5.737 -2.368 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.454 -4.812 -1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.096 -6.525 -2.049 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.787 -4.974 -4.205 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.532 -4.823 -4.230 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.213 -7.560 -3.991 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.432 -6.805 -5.558 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.860 -6.643 -5.204 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.699 -7.224 -3.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 8.473 -8.943 -5.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.941 -9.346 -4.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.097 -8.784 -6.005 1.00 0.00 H new