USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 154 hydrogens (2 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 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 2 GLN : amide:sc= -0.529 X(o=-0.53,f=-1) USER MOD Single : A 5 HIS : no HE2:sc= 0.685 K(o=0.69,f=-2.2!) USER MOD Single : A 8 TYR OH : rot 13:sc= 0.891 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 9:sc= 0.594 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.668 -8.296 8.159 1.00 0.00 N ATOM 2 CA VAL A 1 0.919 -8.814 6.800 1.00 0.00 C ATOM 3 C VAL A 1 -0.032 -8.197 5.771 1.00 0.00 C ATOM 4 O VAL A 1 0.402 -7.794 4.693 1.00 0.00 O ATOM 5 CB VAL A 1 0.920 -10.355 6.777 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.441 -10.977 7.120 1.00 0.00 C ATOM 7 CG2 VAL A 1 1.400 -10.887 5.421 1.00 0.00 C ATOM 0 H1 VAL A 1 1.332 -8.738 8.827 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.803 -7.265 8.168 1.00 0.00 H new ATOM 0 H3 VAL A 1 -0.308 -8.520 8.441 1.00 0.00 H new ATOM 0 HA VAL A 1 1.921 -8.502 6.504 1.00 0.00 H new ATOM 0 HB VAL A 1 1.616 -10.656 7.560 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -0.364 -12.064 7.084 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -0.741 -10.667 8.121 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -1.186 -10.642 6.399 1.00 0.00 H new ATOM 0 HG21 VAL A 1 1.390 -11.977 5.434 1.00 0.00 H new ATOM 0 HG22 VAL A 1 0.737 -10.527 4.634 1.00 0.00 H new ATOM 0 HG23 VAL A 1 2.414 -10.535 5.230 1.00 0.00 H new ATOM 19 N GLN A 2 -1.326 -8.114 6.108 1.00 0.00 N ATOM 20 CA GLN A 2 -2.341 -7.507 5.260 1.00 0.00 C ATOM 21 C GLN A 2 -2.049 -6.019 5.049 1.00 0.00 C ATOM 22 O GLN A 2 -1.706 -5.309 5.994 1.00 0.00 O ATOM 23 CB GLN A 2 -3.751 -7.763 5.821 1.00 0.00 C ATOM 24 CG GLN A 2 -4.143 -6.969 7.079 1.00 0.00 C ATOM 25 CD GLN A 2 -3.293 -7.305 8.304 1.00 0.00 C ATOM 26 OE1 GLN A 2 -3.579 -8.263 9.017 1.00 0.00 O ATOM 27 NE2 GLN A 2 -2.245 -6.518 8.554 1.00 0.00 N ATOM 0 H GLN A 2 -1.694 -8.473 6.989 1.00 0.00 H new ATOM 0 HA GLN A 2 -2.307 -7.978 4.278 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.476 -7.541 5.038 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.841 -8.826 6.046 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.056 -5.903 6.868 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -5.190 -7.163 7.309 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.040 -5.731 7.938 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.649 -6.703 9.361 1.00 0.00 H new ATOM 36 N CYS A 3 -2.176 -5.557 3.801 1.00 0.00 N ATOM 37 CA CYS A 3 -1.892 -4.182 3.423 1.00 0.00 C ATOM 38 C CYS A 3 -3.156 -3.324 3.558 1.00 0.00 C ATOM 39 O CYS A 3 -4.195 -3.715 3.027 1.00 0.00 O ATOM 40 CB CYS A 3 -1.403 -4.144 1.975 1.00 0.00 C ATOM 41 SG CYS A 3 -1.047 -2.461 1.418 1.00 0.00 S ATOM 0 H CYS A 3 -2.483 -6.139 3.021 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.121 -3.784 4.083 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.504 -4.754 1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.159 -4.587 1.326 1.00 0.00 H new ATOM 46 N PRO A 4 -3.098 -2.160 4.232 1.00 0.00 N ATOM 47 CA PRO A 4 -4.186 -1.189 4.251 1.00 0.00 C ATOM 48 C PRO A 4 -4.625 -0.768 2.844 1.00 0.00 C ATOM 49 O PRO A 4 -3.821 -0.756 1.913 1.00 0.00 O ATOM 50 CB PRO A 4 -3.653 0.015 5.028 1.00 0.00 C ATOM 51 CG PRO A 4 -2.575 -0.583 5.926 1.00 0.00 C ATOM 52 CD PRO A 4 -1.995 -1.700 5.061 1.00 0.00 C ATOM 0 HA PRO A 4 -5.072 -1.623 4.714 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.243 0.773 4.360 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.439 0.495 5.611 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.819 0.154 6.196 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.992 -0.967 6.857 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.170 -1.335 4.450 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.602 -2.509 5.676 1.00 0.00 H new ATOM 60 N HIS A 5 -5.907 -0.420 2.693 1.00 0.00 N ATOM 61 CA HIS A 5 -6.500 -0.106 1.400 1.00 0.00 C ATOM 62 C HIS A 5 -5.956 1.200 0.811 1.00 0.00 C ATOM 63 O HIS A 5 -5.728 1.273 -0.395 1.00 0.00 O ATOM 64 CB HIS A 5 -8.025 -0.064 1.529 1.00 0.00 C ATOM 65 CG HIS A 5 -8.717 0.037 0.194 1.00 0.00 C ATOM 66 ND1 HIS A 5 -9.148 1.242 -0.336 1.00 0.00 N ATOM 67 CD2 HIS A 5 -9.028 -0.907 -0.755 1.00 0.00 C ATOM 68 CE1 HIS A 5 -9.685 0.981 -1.540 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.642 -0.315 -1.855 1.00 0.00 N ATOM 0 H HIS A 5 -6.562 -0.349 3.472 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.222 -0.895 0.702 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.367 -0.961 2.044 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.310 0.787 2.147 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -9.072 2.158 0.106 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.824 -1.963 -0.660 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.106 1.739 -2.184 1.00 0.00 H new ATOM 77 N PHE A 6 -5.753 2.225 1.653 1.00 0.00 N ATOM 78 CA PHE A 6 -5.305 3.549 1.226 1.00 0.00 C ATOM 79 C PHE A 6 -3.997 3.500 0.432 1.00 0.00 C ATOM 80 O PHE A 6 -3.783 4.332 -0.446 1.00 0.00 O ATOM 81 CB PHE A 6 -5.196 4.501 2.425 1.00 0.00 C ATOM 82 CG PHE A 6 -4.017 4.252 3.350 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.759 4.816 3.055 1.00 0.00 C ATOM 84 CD2 PHE A 6 -4.182 3.496 4.525 1.00 0.00 C ATOM 85 CE1 PHE A 6 -1.667 4.595 3.910 1.00 0.00 C ATOM 86 CE2 PHE A 6 -3.093 3.297 5.393 1.00 0.00 C ATOM 87 CZ PHE A 6 -1.833 3.832 5.078 1.00 0.00 C ATOM 0 H PHE A 6 -5.898 2.151 2.660 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.063 3.938 0.546 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.133 5.523 2.051 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.114 4.431 3.008 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.635 5.420 2.168 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.145 3.068 4.761 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.700 5.011 3.670 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.226 2.732 6.304 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.992 3.657 5.733 1.00 0.00 H new ATOM 97 N CYS A 7 -3.135 2.522 0.734 1.00 0.00 N ATOM 98 CA CYS A 7 -1.866 2.286 0.057 1.00 0.00 C ATOM 99 C CYS A 7 -2.033 2.154 -1.459 1.00 0.00 C ATOM 100 O CYS A 7 -1.109 2.486 -2.200 1.00 0.00 O ATOM 101 CB CYS A 7 -1.233 1.015 0.628 1.00 0.00 C ATOM 102 SG CYS A 7 -0.964 1.053 2.419 1.00 0.00 S ATOM 0 H CYS A 7 -3.313 1.853 1.483 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.220 3.147 0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.872 0.165 0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.277 0.846 0.133 1.00 0.00 H new ATOM 107 N TYR A 8 -3.201 1.673 -1.908 1.00 0.00 N ATOM 108 CA TYR A 8 -3.537 1.463 -3.310 1.00 0.00 C ATOM 109 C TYR A 8 -4.392 2.599 -3.883 1.00 0.00 C ATOM 110 O TYR A 8 -4.583 2.652 -5.097 1.00 0.00 O ATOM 111 CB TYR A 8 -4.275 0.127 -3.445 1.00 0.00 C ATOM 112 CG TYR A 8 -3.520 -1.055 -2.870 1.00 0.00 C ATOM 113 CD1 TYR A 8 -2.316 -1.474 -3.467 1.00 0.00 C ATOM 114 CD2 TYR A 8 -4.013 -1.734 -1.739 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.631 -2.591 -2.962 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.330 -2.854 -1.238 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.148 -3.294 -1.860 1.00 0.00 C ATOM 118 OH TYR A 8 -1.507 -4.404 -1.395 1.00 0.00 O ATOM 0 H TYR A 8 -3.959 1.413 -1.277 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.610 1.448 -3.883 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.241 0.205 -2.946 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.475 -0.061 -4.500 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.919 -0.936 -4.315 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.917 -1.393 -1.257 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.707 -2.910 -3.420 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.713 -3.378 -0.375 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.613 -4.457 -1.794 1.00 0.00 H new ATOM 128 N GLU A 9 -4.894 3.510 -3.037 1.00 0.00 N ATOM 129 CA GLU A 9 -5.672 4.665 -3.469 1.00 0.00 C ATOM 130 C GLU A 9 -4.708 5.814 -3.750 1.00 0.00 C ATOM 131 O GLU A 9 -4.772 6.437 -4.808 1.00 0.00 O ATOM 132 CB GLU A 9 -6.677 5.072 -2.385 1.00 0.00 C ATOM 133 CG GLU A 9 -7.707 3.971 -2.116 1.00 0.00 C ATOM 134 CD GLU A 9 -8.749 4.438 -1.104 1.00 0.00 C ATOM 135 OE1 GLU A 9 -9.662 5.178 -1.529 1.00 0.00 O ATOM 136 OE2 GLU A 9 -8.618 4.046 0.077 1.00 0.00 O ATOM 0 H GLU A 9 -4.767 3.459 -2.026 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.233 4.416 -4.370 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.143 5.302 -1.463 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.191 5.983 -2.691 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.199 3.691 -3.048 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.204 3.080 -1.741 1.00 0.00 H new ATOM 143 N LEU A 10 -3.802 6.075 -2.801 1.00 0.00 N ATOM 144 CA LEU A 10 -2.696 6.992 -2.980 1.00 0.00 C ATOM 145 C LEU A 10 -1.740 6.371 -3.996 1.00 0.00 C ATOM 146 O LEU A 10 -1.266 5.253 -3.805 1.00 0.00 O ATOM 147 CB LEU A 10 -1.972 7.231 -1.643 1.00 0.00 C ATOM 148 CG LEU A 10 -2.640 8.240 -0.690 1.00 0.00 C ATOM 149 CD1 LEU A 10 -2.576 9.672 -1.234 1.00 0.00 C ATOM 150 CD2 LEU A 10 -4.087 7.881 -0.332 1.00 0.00 C ATOM 0 H LEU A 10 -3.826 5.643 -1.877 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.058 7.956 -3.336 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.881 6.276 -1.125 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.960 7.576 -1.856 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.058 8.184 0.230 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.059 10.350 -0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.534 9.965 -1.365 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.089 9.720 -2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.493 8.635 0.342 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.688 7.845 -1.240 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.110 6.907 0.157 1.00 0.00 H new ATOM 162 N ASP A 11 -1.463 7.117 -5.070 1.00 0.00 N ATOM 163 CA ASP A 11 -0.478 6.779 -6.093 1.00 0.00 C ATOM 164 C ASP A 11 0.869 6.432 -5.468 1.00 0.00 C ATOM 165 O ASP A 11 1.560 5.518 -5.913 1.00 0.00 O ATOM 166 CB ASP A 11 -0.251 7.992 -7.008 1.00 0.00 C ATOM 167 CG ASP A 11 -1.541 8.459 -7.677 1.00 0.00 C ATOM 168 OD1 ASP A 11 -2.255 9.260 -7.035 1.00 0.00 O ATOM 169 OD2 ASP A 11 -1.793 8.004 -8.814 1.00 0.00 O ATOM 0 H ASP A 11 -1.936 8.002 -5.254 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.862 5.923 -6.648 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.171 8.811 -6.425 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.481 7.735 -7.774 1.00 0.00 H new ATOM 174 N TYR A 12 1.234 7.211 -4.447 1.00 0.00 N ATOM 175 CA TYR A 12 2.551 7.219 -3.857 1.00 0.00 C ATOM 176 C TYR A 12 2.873 5.934 -3.096 1.00 0.00 C ATOM 177 O TYR A 12 1.983 5.271 -2.566 1.00 0.00 O ATOM 178 CB TYR A 12 2.663 8.458 -2.966 1.00 0.00 C ATOM 179 CG TYR A 12 4.095 8.872 -2.744 1.00 0.00 C ATOM 180 CD1 TYR A 12 4.812 9.441 -3.810 1.00 0.00 C ATOM 181 CD2 TYR A 12 4.724 8.636 -1.512 1.00 0.00 C ATOM 182 CE1 TYR A 12 6.162 9.793 -3.633 1.00 0.00 C ATOM 183 CE2 TYR A 12 6.071 8.982 -1.335 1.00 0.00 C ATOM 184 CZ TYR A 12 6.792 9.561 -2.395 1.00 0.00 C ATOM 185 OH TYR A 12 8.103 9.897 -2.220 1.00 0.00 O ATOM 0 H TYR A 12 0.593 7.869 -4.003 1.00 0.00 H new ATOM 0 HA TYR A 12 3.295 7.263 -4.652 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.115 9.282 -3.422 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.192 8.256 -2.004 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.328 9.607 -4.761 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.170 8.188 -0.700 1.00 0.00 H new ATOM 0 HE1 TYR A 12 6.715 10.241 -4.446 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.555 8.804 -0.386 1.00 0.00 H new ATOM 0 HH TYR A 12 8.380 9.671 -1.308 1.00 0.00 H new ATOM 195 N GLU A 13 4.169 5.604 -3.054 1.00 0.00 N ATOM 196 CA GLU A 13 4.710 4.429 -2.394 1.00 0.00 C ATOM 197 C GLU A 13 5.245 4.853 -1.027 1.00 0.00 C ATOM 198 O GLU A 13 6.215 5.606 -0.951 1.00 0.00 O ATOM 199 CB GLU A 13 5.821 3.818 -3.262 1.00 0.00 C ATOM 200 CG GLU A 13 5.365 3.499 -4.693 1.00 0.00 C ATOM 201 CD GLU A 13 4.241 2.467 -4.733 1.00 0.00 C ATOM 202 OE1 GLU A 13 3.068 2.888 -4.638 1.00 0.00 O ATOM 203 OE2 GLU A 13 4.580 1.271 -4.862 1.00 0.00 O ATOM 0 H GLU A 13 4.889 6.174 -3.497 1.00 0.00 H new ATOM 0 HA GLU A 13 3.939 3.671 -2.257 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.663 4.509 -3.302 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.180 2.904 -2.790 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.029 4.416 -5.177 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.214 3.129 -5.267 1.00 0.00 H new ATOM 210 N LEU A 14 4.602 4.379 0.045 1.00 0.00 N ATOM 211 CA LEU A 14 4.948 4.725 1.421 1.00 0.00 C ATOM 212 C LEU A 14 4.606 3.623 2.427 1.00 0.00 C ATOM 213 O LEU A 14 5.071 3.683 3.564 1.00 0.00 O ATOM 214 CB LEU A 14 4.327 6.071 1.829 1.00 0.00 C ATOM 215 CG LEU A 14 2.791 6.099 1.956 1.00 0.00 C ATOM 216 CD1 LEU A 14 2.383 7.435 2.586 1.00 0.00 C ATOM 217 CD2 LEU A 14 2.078 5.960 0.606 1.00 0.00 C ATOM 0 H LEU A 14 3.815 3.734 -0.024 1.00 0.00 H new ATOM 0 HA LEU A 14 6.033 4.827 1.446 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.756 6.371 2.785 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.624 6.822 1.097 1.00 0.00 H new ATOM 0 HG LEU A 14 2.496 5.249 2.571 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.298 7.475 2.685 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.840 7.528 3.571 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.720 8.255 1.951 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.999 5.987 0.760 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.372 6.782 -0.047 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.355 5.013 0.144 1.00 0.00 H new ATOM 229 N CYS A 15 3.813 2.620 2.031 1.00 0.00 N ATOM 230 CA CYS A 15 3.414 1.528 2.907 1.00 0.00 C ATOM 231 C CYS A 15 4.447 0.395 2.824 1.00 0.00 C ATOM 232 O CYS A 15 5.218 0.358 1.865 1.00 0.00 O ATOM 233 CB CYS A 15 2.034 1.029 2.475 1.00 0.00 C ATOM 234 SG CYS A 15 0.694 2.229 2.641 1.00 0.00 S ATOM 0 H CYS A 15 3.432 2.549 1.088 1.00 0.00 H new ATOM 0 HA CYS A 15 3.365 1.874 3.940 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.090 0.713 1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.784 0.146 3.063 1.00 0.00 H new ATOM 239 N PRO A 16 4.487 -0.526 3.808 1.00 0.00 N ATOM 240 CA PRO A 16 5.431 -1.637 3.835 1.00 0.00 C ATOM 241 C PRO A 16 5.460 -2.448 2.537 1.00 0.00 C ATOM 242 O PRO A 16 4.444 -2.569 1.853 1.00 0.00 O ATOM 243 CB PRO A 16 5.017 -2.503 5.026 1.00 0.00 C ATOM 244 CG PRO A 16 4.409 -1.483 5.983 1.00 0.00 C ATOM 245 CD PRO A 16 3.692 -0.529 5.029 1.00 0.00 C ATOM 0 HA PRO A 16 6.449 -1.259 3.934 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.297 -3.269 4.739 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.870 -3.017 5.469 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.720 -1.947 6.688 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.171 -0.973 6.572 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.673 -0.863 4.833 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.623 0.472 5.454 1.00 0.00 H new ATOM 253 N ASP A 17 6.642 -2.992 2.218 1.00 0.00 N ATOM 254 CA ASP A 17 6.969 -3.661 0.962 1.00 0.00 C ATOM 255 C ASP A 17 5.898 -4.650 0.503 1.00 0.00 C ATOM 256 O ASP A 17 5.569 -4.670 -0.680 1.00 0.00 O ATOM 257 CB ASP A 17 8.323 -4.370 1.090 1.00 0.00 C ATOM 258 CG ASP A 17 9.455 -3.385 1.371 1.00 0.00 C ATOM 259 OD1 ASP A 17 9.622 -3.036 2.560 1.00 0.00 O ATOM 260 OD2 ASP A 17 10.130 -2.997 0.392 1.00 0.00 O ATOM 0 H ASP A 17 7.431 -2.974 2.864 1.00 0.00 H new ATOM 0 HA ASP A 17 7.019 -2.886 0.197 1.00 0.00 H new ATOM 0 HB2 ASP A 17 8.274 -5.105 1.893 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.536 -4.916 0.171 1.00 0.00 H new ATOM 265 N VAL A 18 5.361 -5.454 1.431 1.00 0.00 N ATOM 266 CA VAL A 18 4.339 -6.467 1.179 1.00 0.00 C ATOM 267 C VAL A 18 3.181 -5.952 0.311 1.00 0.00 C ATOM 268 O VAL A 18 2.651 -6.705 -0.504 1.00 0.00 O ATOM 269 CB VAL A 18 3.853 -7.053 2.519 1.00 0.00 C ATOM 270 CG1 VAL A 18 3.098 -6.031 3.379 1.00 0.00 C ATOM 271 CG2 VAL A 18 2.970 -8.289 2.304 1.00 0.00 C ATOM 0 H VAL A 18 5.640 -5.412 2.411 1.00 0.00 H new ATOM 0 HA VAL A 18 4.794 -7.265 0.592 1.00 0.00 H new ATOM 0 HB VAL A 18 4.755 -7.342 3.058 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.781 -6.502 4.309 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.753 -5.189 3.603 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.223 -5.675 2.836 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.645 -8.676 3.270 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.098 -8.014 1.711 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.539 -9.056 1.778 1.00 0.00 H new ATOM 281 N CYS A 19 2.800 -4.678 0.478 1.00 0.00 N ATOM 282 CA CYS A 19 1.741 -4.035 -0.287 1.00 0.00 C ATOM 283 C CYS A 19 1.986 -4.133 -1.790 1.00 0.00 C ATOM 284 O CYS A 19 1.113 -4.576 -2.533 1.00 0.00 O ATOM 285 CB CYS A 19 1.646 -2.557 0.104 1.00 0.00 C ATOM 286 SG CYS A 19 0.958 -2.229 1.740 1.00 0.00 S ATOM 0 H CYS A 19 3.233 -4.060 1.164 1.00 0.00 H new ATOM 0 HA CYS A 19 0.810 -4.553 -0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.644 -2.121 0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.036 -2.041 -0.638 1.00 0.00 H new ATOM 291 N TYR A 20 3.171 -3.696 -2.224 1.00 0.00 N ATOM 292 CA TYR A 20 3.505 -3.503 -3.625 1.00 0.00 C ATOM 293 C TYR A 20 4.309 -4.700 -4.130 1.00 0.00 C ATOM 294 O TYR A 20 3.934 -5.327 -5.119 1.00 0.00 O ATOM 295 CB TYR A 20 4.262 -2.176 -3.764 1.00 0.00 C ATOM 296 CG TYR A 20 3.572 -1.005 -3.082 1.00 0.00 C ATOM 297 CD1 TYR A 20 2.305 -0.579 -3.524 1.00 0.00 C ATOM 298 CD2 TYR A 20 4.173 -0.366 -1.979 1.00 0.00 C ATOM 299 CE1 TYR A 20 1.657 0.495 -2.889 1.00 0.00 C ATOM 300 CE2 TYR A 20 3.533 0.720 -1.356 1.00 0.00 C ATOM 301 CZ TYR A 20 2.277 1.155 -1.813 1.00 0.00 C ATOM 302 OH TYR A 20 1.666 2.217 -1.211 1.00 0.00 O ATOM 0 H TYR A 20 3.937 -3.463 -1.592 1.00 0.00 H new ATOM 0 HA TYR A 20 2.608 -3.445 -4.242 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.261 -2.292 -3.344 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.385 -1.947 -4.823 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.829 -1.079 -4.354 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.128 -0.711 -1.611 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.682 0.813 -3.228 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.007 1.221 -0.525 1.00 0.00 H new ATOM 0 HH TYR A 20 0.748 2.299 -1.545 1.00 0.00 H new ATOM 312 N VAL A 21 5.398 -5.029 -3.428 1.00 0.00 N ATOM 313 CA VAL A 21 6.186 -6.230 -3.648 1.00 0.00 C ATOM 314 C VAL A 21 5.501 -7.368 -2.884 1.00 0.00 C ATOM 315 O VAL A 21 5.968 -7.807 -1.835 1.00 0.00 O ATOM 316 CB VAL A 21 7.645 -5.993 -3.206 1.00 0.00 C ATOM 317 CG1 VAL A 21 8.533 -7.187 -3.588 1.00 0.00 C ATOM 318 CG2 VAL A 21 8.227 -4.734 -3.864 1.00 0.00 C ATOM 0 H VAL A 21 5.759 -4.447 -2.672 1.00 0.00 H new ATOM 0 HA VAL A 21 6.235 -6.498 -4.704 1.00 0.00 H new ATOM 0 HB VAL A 21 7.632 -5.869 -2.123 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.557 -6.997 -3.266 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.161 -8.088 -3.100 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.512 -7.325 -4.669 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.256 -4.593 -3.533 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.206 -4.847 -4.948 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.632 -3.866 -3.579 1.00 0.00 H new HETATM 328 N NH2 A 22 4.368 -7.840 -3.409 1.00 0.00 N TER 331 NH2 A 22