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+ -134:sc= 0.345 (180deg=-0.566) USER MOD Set 1.2: A 8 TYR OH : rot 27:sc= 1.04 USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.322 X(o=-0.32,f=-0.33) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 14:sc= 0.195 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.273 -7.071 -0.181 1.00 0.00 N ATOM 2 CA VAL A 1 -1.134 -8.215 0.169 1.00 0.00 C ATOM 3 C VAL A 1 -1.758 -8.001 1.550 1.00 0.00 C ATOM 4 O VAL A 1 -2.923 -7.616 1.643 1.00 0.00 O ATOM 5 CB VAL A 1 -0.380 -9.556 0.047 1.00 0.00 C ATOM 6 CG1 VAL A 1 -1.317 -10.737 0.335 1.00 0.00 C ATOM 7 CG2 VAL A 1 0.212 -9.732 -1.359 1.00 0.00 C ATOM 0 H1 VAL A 1 -0.471 -6.773 -1.158 1.00 0.00 H new ATOM 0 H2 VAL A 1 -0.465 -6.281 0.467 1.00 0.00 H new ATOM 0 H3 VAL A 1 0.725 -7.350 -0.100 1.00 0.00 H new ATOM 0 HA VAL A 1 -1.951 -8.273 -0.551 1.00 0.00 H new ATOM 0 HB VAL A 1 0.426 -9.539 0.780 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -0.763 -11.671 0.243 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -1.714 -10.648 1.346 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -2.140 -10.731 -0.380 1.00 0.00 H new ATOM 0 HG21 VAL A 1 0.737 -10.685 -1.416 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -0.591 -9.715 -2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 1 0.910 -8.920 -1.564 1.00 0.00 H new ATOM 19 N GLN A 2 -0.982 -8.225 2.619 1.00 0.00 N ATOM 20 CA GLN A 2 -1.384 -7.927 3.988 1.00 0.00 C ATOM 21 C GLN A 2 -1.151 -6.431 4.208 1.00 0.00 C ATOM 22 O GLN A 2 -0.193 -6.030 4.868 1.00 0.00 O ATOM 23 CB GLN A 2 -0.584 -8.816 4.952 1.00 0.00 C ATOM 24 CG GLN A 2 -1.088 -8.693 6.396 1.00 0.00 C ATOM 25 CD GLN A 2 -0.286 -9.583 7.342 1.00 0.00 C ATOM 26 OE1 GLN A 2 0.493 -9.090 8.153 1.00 0.00 O ATOM 27 NE2 GLN A 2 -0.476 -10.900 7.244 1.00 0.00 N ATOM 0 H GLN A 2 -0.046 -8.624 2.549 1.00 0.00 H new ATOM 0 HA GLN A 2 -2.436 -8.143 4.174 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.654 -9.855 4.630 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.470 -8.540 4.911 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.016 -7.655 6.721 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -2.142 -8.968 6.440 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.132 -11.271 6.557 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.035 -11.536 7.856 1.00 0.00 H new ATOM 36 N CYS A 3 -2.021 -5.612 3.606 1.00 0.00 N ATOM 37 CA CYS A 3 -1.841 -4.174 3.499 1.00 0.00 C ATOM 38 C CYS A 3 -3.200 -3.464 3.451 1.00 0.00 C ATOM 39 O CYS A 3 -4.112 -3.974 2.802 1.00 0.00 O ATOM 40 CB CYS A 3 -1.055 -3.934 2.211 1.00 0.00 C ATOM 41 SG CYS A 3 -0.780 -2.204 1.786 1.00 0.00 S ATOM 0 H CYS A 3 -2.883 -5.944 3.174 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.307 -3.776 4.362 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.087 -4.428 2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.584 -4.413 1.387 1.00 0.00 H new ATOM 46 N PRO A 4 -3.363 -2.302 4.111 1.00 0.00 N ATOM 47 CA PRO A 4 -4.615 -1.556 4.115 1.00 0.00 C ATOM 48 C PRO A 4 -4.875 -0.856 2.775 1.00 0.00 C ATOM 49 O PRO A 4 -3.985 -0.727 1.936 1.00 0.00 O ATOM 50 CB PRO A 4 -4.489 -0.554 5.264 1.00 0.00 C ATOM 51 CG PRO A 4 -2.988 -0.281 5.306 1.00 0.00 C ATOM 52 CD PRO A 4 -2.388 -1.645 4.969 1.00 0.00 C ATOM 0 HA PRO A 4 -5.469 -2.219 4.253 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.061 0.354 5.074 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.852 -0.968 6.205 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.695 0.480 4.583 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.668 0.071 6.287 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.430 -1.537 4.461 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.206 -2.227 5.873 1.00 0.00 H new ATOM 60 N HIS A 5 -6.126 -0.417 2.592 1.00 0.00 N ATOM 61 CA HIS A 5 -6.668 0.087 1.337 1.00 0.00 C ATOM 62 C HIS A 5 -5.939 1.326 0.806 1.00 0.00 C ATOM 63 O HIS A 5 -5.656 1.394 -0.387 1.00 0.00 O ATOM 64 CB HIS A 5 -8.169 0.366 1.504 1.00 0.00 C ATOM 65 CG HIS A 5 -8.473 1.498 2.453 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.775 2.777 2.010 1.00 0.00 N ATOM 67 CD2 HIS A 5 -8.454 1.586 3.825 1.00 0.00 C ATOM 68 CE1 HIS A 5 -8.905 3.556 3.097 1.00 0.00 C ATOM 69 NE2 HIS A 5 -8.717 2.889 4.237 1.00 0.00 N ATOM 0 H HIS A 5 -6.811 -0.405 3.348 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.512 -0.688 0.587 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.598 0.596 0.529 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.660 -0.539 1.862 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.261 0.758 4.491 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.137 4.610 3.053 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.757 3.250 5.190 1.00 0.00 H new ATOM 77 N PHE A 6 -5.658 2.309 1.674 1.00 0.00 N ATOM 78 CA PHE A 6 -5.158 3.623 1.279 1.00 0.00 C ATOM 79 C PHE A 6 -3.843 3.548 0.499 1.00 0.00 C ATOM 80 O PHE A 6 -3.597 4.383 -0.367 1.00 0.00 O ATOM 81 CB PHE A 6 -5.043 4.544 2.500 1.00 0.00 C ATOM 82 CG PHE A 6 -4.096 4.071 3.587 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.729 4.404 3.531 1.00 0.00 C ATOM 84 CD2 PHE A 6 -4.593 3.348 4.688 1.00 0.00 C ATOM 85 CE1 PHE A 6 -1.862 4.001 4.561 1.00 0.00 C ATOM 86 CE2 PHE A 6 -3.725 2.949 5.719 1.00 0.00 C ATOM 87 CZ PHE A 6 -2.358 3.268 5.651 1.00 0.00 C ATOM 0 H PHE A 6 -5.775 2.207 2.682 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.887 4.052 0.592 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.718 5.528 2.162 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.035 4.668 2.935 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.346 4.970 2.695 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.643 3.100 4.741 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.813 4.255 4.514 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.109 2.397 6.564 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.689 2.949 6.437 1.00 0.00 H new ATOM 97 N CYS A 7 -3.014 2.541 0.793 1.00 0.00 N ATOM 98 CA CYS A 7 -1.752 2.281 0.111 1.00 0.00 C ATOM 99 C CYS A 7 -1.937 2.029 -1.389 1.00 0.00 C ATOM 100 O CYS A 7 -1.001 2.232 -2.157 1.00 0.00 O ATOM 101 CB CYS A 7 -1.086 1.074 0.769 1.00 0.00 C ATOM 102 SG CYS A 7 -0.762 1.280 2.538 1.00 0.00 S ATOM 0 H CYS A 7 -3.212 1.868 1.534 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.124 3.167 0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.721 0.200 0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.144 0.870 0.260 1.00 0.00 H new ATOM 107 N TYR A 8 -3.134 1.594 -1.804 1.00 0.00 N ATOM 108 CA TYR A 8 -3.483 1.318 -3.192 1.00 0.00 C ATOM 109 C TYR A 8 -4.259 2.477 -3.826 1.00 0.00 C ATOM 110 O TYR A 8 -4.436 2.486 -5.043 1.00 0.00 O ATOM 111 CB TYR A 8 -4.303 0.025 -3.252 1.00 0.00 C ATOM 112 CG TYR A 8 -3.578 -1.178 -2.684 1.00 0.00 C ATOM 113 CD1 TYR A 8 -2.565 -1.797 -3.437 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.890 -1.661 -1.399 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.894 -2.920 -2.925 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.221 -2.787 -0.889 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.231 -3.424 -1.657 1.00 0.00 C ATOM 118 OH TYR A 8 -1.601 -4.533 -1.177 1.00 0.00 O ATOM 0 H TYR A 8 -3.905 1.421 -1.159 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.563 1.201 -3.765 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.235 0.169 -2.705 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.571 -0.178 -4.289 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.302 -1.409 -4.410 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.644 -1.166 -0.805 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.118 -3.397 -3.506 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.468 -3.163 0.093 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.709 -4.602 -1.578 1.00 0.00 H new ATOM 128 N GLU A 9 -4.703 3.456 -3.026 1.00 0.00 N ATOM 129 CA GLU A 9 -5.364 4.658 -3.519 1.00 0.00 C ATOM 130 C GLU A 9 -4.296 5.713 -3.802 1.00 0.00 C ATOM 131 O GLU A 9 -4.304 6.345 -4.856 1.00 0.00 O ATOM 132 CB GLU A 9 -6.379 5.174 -2.487 1.00 0.00 C ATOM 133 CG GLU A 9 -7.396 4.110 -2.053 1.00 0.00 C ATOM 134 CD GLU A 9 -8.097 3.455 -3.240 1.00 0.00 C ATOM 135 OE1 GLU A 9 -8.944 4.142 -3.849 1.00 0.00 O ATOM 136 OE2 GLU A 9 -7.771 2.280 -3.517 1.00 0.00 O ATOM 0 H GLU A 9 -4.610 3.430 -2.011 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.911 4.434 -4.435 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.843 5.534 -1.609 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.912 6.027 -2.907 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.888 3.344 -1.467 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.141 4.568 -1.402 1.00 0.00 H new ATOM 143 N LEU A 10 -3.363 5.879 -2.858 1.00 0.00 N ATOM 144 CA LEU A 10 -2.176 6.691 -3.014 1.00 0.00 C ATOM 145 C LEU A 10 -1.200 5.938 -3.914 1.00 0.00 C ATOM 146 O LEU A 10 -0.901 4.771 -3.673 1.00 0.00 O ATOM 147 CB LEU A 10 -1.530 6.942 -1.642 1.00 0.00 C ATOM 148 CG LEU A 10 -2.443 7.664 -0.636 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.734 7.726 0.721 1.00 0.00 C ATOM 150 CD2 LEU A 10 -2.791 9.085 -1.095 1.00 0.00 C ATOM 0 H LEU A 10 -3.425 5.434 -1.942 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.434 7.653 -3.457 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.225 5.986 -1.217 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.625 7.532 -1.782 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.375 7.104 -0.560 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.373 8.236 1.442 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.528 6.714 1.070 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.796 8.272 0.617 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.437 9.558 -0.356 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.876 9.667 -1.203 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.308 9.041 -2.054 1.00 0.00 H new ATOM 162 N ASP A 11 -0.696 6.624 -4.943 1.00 0.00 N ATOM 163 CA ASP A 11 0.392 6.137 -5.784 1.00 0.00 C ATOM 164 C ASP A 11 1.615 5.811 -4.931 1.00 0.00 C ATOM 165 O ASP A 11 2.262 4.781 -5.102 1.00 0.00 O ATOM 166 CB ASP A 11 0.803 7.236 -6.778 1.00 0.00 C ATOM 167 CG ASP A 11 1.795 6.701 -7.809 1.00 0.00 C ATOM 168 OD1 ASP A 11 1.320 6.083 -8.787 1.00 0.00 O ATOM 169 OD2 ASP A 11 3.008 6.918 -7.600 1.00 0.00 O ATOM 0 H ASP A 11 -1.039 7.545 -5.216 1.00 0.00 H new ATOM 0 HA ASP A 11 0.047 5.245 -6.307 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.081 7.621 -7.285 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.250 8.071 -6.238 1.00 0.00 H new ATOM 174 N TYR A 12 1.914 6.745 -4.027 1.00 0.00 N ATOM 175 CA TYR A 12 3.135 6.819 -3.262 1.00 0.00 C ATOM 176 C TYR A 12 3.371 5.601 -2.369 1.00 0.00 C ATOM 177 O TYR A 12 2.442 5.090 -1.745 1.00 0.00 O ATOM 178 CB TYR A 12 3.103 8.126 -2.471 1.00 0.00 C ATOM 179 CG TYR A 12 4.482 8.602 -2.110 1.00 0.00 C ATOM 180 CD1 TYR A 12 5.329 9.077 -3.125 1.00 0.00 C ATOM 181 CD2 TYR A 12 4.928 8.536 -0.783 1.00 0.00 C ATOM 182 CE1 TYR A 12 6.637 9.482 -2.804 1.00 0.00 C ATOM 183 CE2 TYR A 12 6.233 8.934 -0.461 1.00 0.00 C ATOM 184 CZ TYR A 12 7.091 9.406 -1.472 1.00 0.00 C ATOM 185 OH TYR A 12 8.363 9.792 -1.166 1.00 0.00 O ATOM 0 H TYR A 12 1.270 7.504 -3.806 1.00 0.00 H new ATOM 0 HA TYR A 12 3.985 6.810 -3.944 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.598 8.893 -3.058 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.519 7.985 -1.562 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.978 9.131 -4.145 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.266 8.178 -0.008 1.00 0.00 H new ATOM 0 HE1 TYR A 12 7.293 9.851 -3.578 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.579 8.879 0.560 1.00 0.00 H new ATOM 0 HH TYR A 12 8.517 9.678 -0.205 1.00 0.00 H new ATOM 195 N GLU A 13 4.628 5.142 -2.325 1.00 0.00 N ATOM 196 CA GLU A 13 5.029 3.885 -1.711 1.00 0.00 C ATOM 197 C GLU A 13 5.546 4.094 -0.283 1.00 0.00 C ATOM 198 O GLU A 13 6.577 3.539 0.092 1.00 0.00 O ATOM 199 CB GLU A 13 6.072 3.177 -2.595 1.00 0.00 C ATOM 200 CG GLU A 13 5.591 2.914 -4.033 1.00 0.00 C ATOM 201 CD GLU A 13 5.636 4.132 -4.961 1.00 0.00 C ATOM 202 OE1 GLU A 13 6.322 5.117 -4.610 1.00 0.00 O ATOM 203 OE2 GLU A 13 4.982 4.050 -6.023 1.00 0.00 O ATOM 0 H GLU A 13 5.411 5.655 -2.729 1.00 0.00 H new ATOM 0 HA GLU A 13 4.151 3.243 -1.634 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.977 3.784 -2.630 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.342 2.228 -2.133 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.203 2.123 -4.466 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.567 2.541 -3.996 1.00 0.00 H new ATOM 210 N LEU A 14 4.821 4.878 0.523 1.00 0.00 N ATOM 211 CA LEU A 14 5.125 5.069 1.940 1.00 0.00 C ATOM 212 C LEU A 14 4.832 3.827 2.789 1.00 0.00 C ATOM 213 O LEU A 14 5.313 3.741 3.917 1.00 0.00 O ATOM 214 CB LEU A 14 4.411 6.304 2.514 1.00 0.00 C ATOM 215 CG LEU A 14 2.885 6.195 2.699 1.00 0.00 C ATOM 216 CD1 LEU A 14 2.387 7.468 3.392 1.00 0.00 C ATOM 217 CD2 LEU A 14 2.125 6.035 1.378 1.00 0.00 C ATOM 0 H LEU A 14 4.003 5.399 0.206 1.00 0.00 H new ATOM 0 HA LEU A 14 6.200 5.241 1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.856 6.535 3.482 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.615 7.151 1.859 1.00 0.00 H new ATOM 0 HG LEU A 14 2.695 5.301 3.293 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.308 7.408 3.531 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.873 7.568 4.363 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.626 8.335 2.776 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.056 5.964 1.579 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.318 6.898 0.741 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.460 5.129 0.873 1.00 0.00 H new ATOM 229 N CYS A 15 4.048 2.875 2.267 1.00 0.00 N ATOM 230 CA CYS A 15 3.597 1.716 3.025 1.00 0.00 C ATOM 231 C CYS A 15 4.611 0.571 2.904 1.00 0.00 C ATOM 232 O CYS A 15 5.414 0.577 1.972 1.00 0.00 O ATOM 233 CB CYS A 15 2.237 1.264 2.490 1.00 0.00 C ATOM 234 SG CYS A 15 0.900 2.474 2.604 1.00 0.00 S ATOM 0 H CYS A 15 3.711 2.893 1.304 1.00 0.00 H new ATOM 0 HA CYS A 15 3.507 1.989 4.076 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.356 0.981 1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.936 0.367 3.031 1.00 0.00 H new ATOM 239 N PRO A 16 4.591 -0.413 3.825 1.00 0.00 N ATOM 240 CA PRO A 16 5.482 -1.566 3.798 1.00 0.00 C ATOM 241 C PRO A 16 5.505 -2.302 2.455 1.00 0.00 C ATOM 242 O PRO A 16 4.512 -2.326 1.730 1.00 0.00 O ATOM 243 CB PRO A 16 5.001 -2.485 4.923 1.00 0.00 C ATOM 244 CG PRO A 16 4.424 -1.500 5.934 1.00 0.00 C ATOM 245 CD PRO A 16 3.772 -0.456 5.030 1.00 0.00 C ATOM 0 HA PRO A 16 6.512 -1.238 3.937 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.250 -3.194 4.574 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.818 -3.069 5.347 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.700 -1.974 6.597 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.198 -1.065 6.566 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.743 -0.729 4.795 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.740 0.519 5.517 1.00 0.00 H new ATOM 253 N ASP A 17 6.661 -2.899 2.143 1.00 0.00 N ATOM 254 CA ASP A 17 6.967 -3.538 0.868 1.00 0.00 C ATOM 255 C ASP A 17 5.905 -4.553 0.432 1.00 0.00 C ATOM 256 O ASP A 17 5.571 -4.606 -0.750 1.00 0.00 O ATOM 257 CB ASP A 17 8.349 -4.195 0.970 1.00 0.00 C ATOM 258 CG ASP A 17 8.792 -4.804 -0.358 1.00 0.00 C ATOM 259 OD1 ASP A 17 8.977 -4.016 -1.310 1.00 0.00 O ATOM 260 OD2 ASP A 17 8.941 -6.045 -0.394 1.00 0.00 O ATOM 0 H ASP A 17 7.438 -2.950 2.802 1.00 0.00 H new ATOM 0 HA ASP A 17 6.969 -2.769 0.095 1.00 0.00 H new ATOM 0 HB2 ASP A 17 9.080 -3.453 1.291 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.326 -4.971 1.735 1.00 0.00 H new ATOM 265 N VAL A 18 5.383 -5.344 1.380 1.00 0.00 N ATOM 266 CA VAL A 18 4.387 -6.389 1.145 1.00 0.00 C ATOM 267 C VAL A 18 3.187 -5.895 0.328 1.00 0.00 C ATOM 268 O VAL A 18 2.637 -6.660 -0.463 1.00 0.00 O ATOM 269 CB VAL A 18 3.960 -7.020 2.485 1.00 0.00 C ATOM 270 CG1 VAL A 18 3.183 -6.046 3.382 1.00 0.00 C ATOM 271 CG2 VAL A 18 3.117 -8.282 2.264 1.00 0.00 C ATOM 0 H VAL A 18 5.653 -5.269 2.361 1.00 0.00 H new ATOM 0 HA VAL A 18 4.853 -7.161 0.533 1.00 0.00 H new ATOM 0 HB VAL A 18 4.886 -7.283 2.996 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.909 -6.546 4.311 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.807 -5.181 3.606 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.280 -5.718 2.867 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.832 -8.703 3.228 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.220 -8.026 1.700 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.699 -9.015 1.706 1.00 0.00 H new ATOM 281 N CYS A 19 2.792 -4.627 0.511 1.00 0.00 N ATOM 282 CA CYS A 19 1.709 -3.987 -0.227 1.00 0.00 C ATOM 283 C CYS A 19 1.868 -4.174 -1.733 1.00 0.00 C ATOM 284 O CYS A 19 0.922 -4.560 -2.416 1.00 0.00 O ATOM 285 CB CYS A 19 1.691 -2.486 0.081 1.00 0.00 C ATOM 286 SG CYS A 19 1.256 -2.033 1.774 1.00 0.00 S ATOM 0 H CYS A 19 3.231 -4.009 1.194 1.00 0.00 H new ATOM 0 HA CYS A 19 0.775 -4.455 0.086 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.677 -2.077 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.986 -2.004 -0.596 1.00 0.00 H new ATOM 291 N TYR A 20 3.071 -3.888 -2.236 1.00 0.00 N ATOM 292 CA TYR A 20 3.361 -3.783 -3.656 1.00 0.00 C ATOM 293 C TYR A 20 4.001 -5.078 -4.149 1.00 0.00 C ATOM 294 O TYR A 20 3.591 -5.615 -5.177 1.00 0.00 O ATOM 295 CB TYR A 20 4.242 -2.543 -3.870 1.00 0.00 C ATOM 296 CG TYR A 20 3.677 -1.311 -3.179 1.00 0.00 C ATOM 297 CD1 TYR A 20 2.458 -0.762 -3.620 1.00 0.00 C ATOM 298 CD2 TYR A 20 4.313 -0.769 -2.045 1.00 0.00 C ATOM 299 CE1 TYR A 20 1.898 0.342 -2.956 1.00 0.00 C ATOM 300 CE2 TYR A 20 3.752 0.337 -1.381 1.00 0.00 C ATOM 301 CZ TYR A 20 2.533 0.880 -1.824 1.00 0.00 C ATOM 302 OH TYR A 20 1.961 1.926 -1.160 1.00 0.00 O ATOM 0 H TYR A 20 3.887 -3.720 -1.647 1.00 0.00 H new ATOM 0 HA TYR A 20 2.453 -3.653 -4.245 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.245 -2.742 -3.492 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.337 -2.347 -4.938 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.952 -1.191 -4.472 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.234 -1.204 -1.684 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.978 0.778 -3.316 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.258 0.769 -0.530 1.00 0.00 H new ATOM 0 HH TYR A 20 1.032 2.031 -1.454 1.00 0.00 H new ATOM 312 N VAL A 21 4.978 -5.598 -3.397 1.00 0.00 N ATOM 313 CA VAL A 21 5.555 -6.915 -3.616 1.00 0.00 C ATOM 314 C VAL A 21 4.654 -7.931 -2.907 1.00 0.00 C ATOM 315 O VAL A 21 4.986 -8.447 -1.843 1.00 0.00 O ATOM 316 CB VAL A 21 7.013 -6.939 -3.119 1.00 0.00 C ATOM 317 CG1 VAL A 21 7.692 -8.276 -3.451 1.00 0.00 C ATOM 318 CG2 VAL A 21 7.831 -5.816 -3.774 1.00 0.00 C ATOM 0 H VAL A 21 5.392 -5.101 -2.608 1.00 0.00 H new ATOM 0 HA VAL A 21 5.599 -7.171 -4.675 1.00 0.00 H new ATOM 0 HB VAL A 21 6.981 -6.800 -2.038 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.720 -8.262 -3.088 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.148 -9.089 -2.971 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.691 -8.426 -4.531 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.857 -5.852 -3.408 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.827 -5.946 -4.856 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.390 -4.851 -3.523 1.00 0.00 H new HETATM 328 N NH2 A 22 3.491 -8.212 -3.500 1.00 0.00 N TER 331 NH2 A 22