USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 20 THR OG1 : rot 92:sc=0.000103 USER MOD Set 1.2: A 22 SER OG : rot 109:sc= 0.121 USER MOD Set 1.3: A 28 THR OG1 : rot -100:sc= -0.267 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.135 (180deg=-0.135) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.0122 X(o=-0.012,f=0) USER MOD Single : A 16 THR OG1 : rot 88:sc= 1.24 USER MOD Single : A 30 ASN : amide:sc=-0.00401 X(o=-0.004,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.945 -4.006 -3.177 1.00 41.04 N ATOM 2 CA GLY A 1 5.231 -5.130 -2.707 1.00 32.33 C ATOM 3 C GLY A 1 5.616 -5.384 -1.275 1.00 61.23 C ATOM 4 O GLY A 1 5.441 -6.476 -0.750 1.00 43.02 O ATOM 0 H2 GLY A 1 5.687 -3.820 -4.167 1.00 41.04 H new ATOM 0 HA2 GLY A 1 4.158 -4.955 -2.784 1.00 32.33 H new ATOM 0 HA3 GLY A 1 5.456 -6.003 -3.319 1.00 32.33 H new ATOM 8 N LEU A 2 6.155 -4.340 -0.641 1.00 73.52 N ATOM 9 CA LEU A 2 6.618 -4.437 0.733 1.00 41.14 C ATOM 10 C LEU A 2 5.911 -3.387 1.595 1.00 64.10 C ATOM 11 O LEU A 2 6.023 -2.178 1.311 1.00 13.42 O ATOM 12 CB LEU A 2 8.125 -4.201 0.763 1.00 4.30 C ATOM 13 CG LEU A 2 8.824 -4.383 2.111 1.00 25.40 C ATOM 14 CD1 LEU A 2 8.661 -5.802 2.625 1.00 14.42 C ATOM 15 CD2 LEU A 2 10.293 -4.029 1.994 1.00 60.21 C ATOM 0 H LEU A 2 6.279 -3.420 -1.063 1.00 73.52 H new ATOM 0 HA LEU A 2 6.392 -5.427 1.129 1.00 41.14 H new ATOM 0 HB2 LEU A 2 8.589 -4.877 0.045 1.00 4.30 H new ATOM 0 HB3 LEU A 2 8.317 -3.186 0.415 1.00 4.30 H new ATOM 0 HG LEU A 2 8.356 -3.709 2.828 1.00 25.40 H new ATOM 0 HD11 LEU A 2 9.168 -5.902 3.585 1.00 14.42 H new ATOM 0 HD12 LEU A 2 7.601 -6.024 2.750 1.00 14.42 H new ATOM 0 HD13 LEU A 2 9.096 -6.500 1.910 1.00 14.42 H new ATOM 0 HD21 LEU A 2 10.778 -4.163 2.961 1.00 60.21 H new ATOM 0 HD22 LEU A 2 10.766 -4.678 1.258 1.00 60.21 H new ATOM 0 HD23 LEU A 2 10.393 -2.990 1.679 1.00 60.21 H new ATOM 27 N PRO A 3 5.151 -3.798 2.621 1.00 1.10 N ATOM 28 CA PRO A 3 4.437 -2.871 3.482 1.00 33.10 C ATOM 29 C PRO A 3 5.363 -2.131 4.439 1.00 65.13 C ATOM 30 O PRO A 3 5.564 -2.533 5.583 1.00 13.50 O ATOM 31 CB PRO A 3 3.436 -3.732 4.262 1.00 52.32 C ATOM 32 CG PRO A 3 3.569 -5.114 3.708 1.00 74.22 C ATOM 33 CD PRO A 3 4.913 -5.188 3.035 1.00 2.11 C ATOM 0 HA PRO A 3 3.951 -2.095 2.890 1.00 33.10 H new ATOM 0 HB2 PRO A 3 3.655 -3.716 5.330 1.00 52.32 H new ATOM 0 HB3 PRO A 3 2.420 -3.358 4.140 1.00 52.32 H new ATOM 0 HG2 PRO A 3 3.493 -5.857 4.502 1.00 74.22 H new ATOM 0 HG3 PRO A 3 2.769 -5.324 2.998 1.00 74.22 H new ATOM 0 HD2 PRO A 3 5.686 -5.545 3.715 1.00 2.11 H new ATOM 0 HD3 PRO A 3 4.901 -5.867 2.182 1.00 2.11 H new ATOM 41 N VAL A 4 5.984 -1.103 3.928 1.00 45.31 N ATOM 42 CA VAL A 4 6.866 -0.249 4.710 1.00 43.25 C ATOM 43 C VAL A 4 6.499 1.198 4.478 1.00 31.34 C ATOM 44 O VAL A 4 7.293 2.111 4.711 1.00 50.02 O ATOM 45 CB VAL A 4 8.370 -0.476 4.371 1.00 75.52 C ATOM 46 CG1 VAL A 4 8.850 -1.818 4.901 1.00 71.11 C ATOM 47 CG2 VAL A 4 8.607 -0.389 2.871 1.00 40.43 C ATOM 0 H VAL A 4 5.898 -0.824 2.951 1.00 45.31 H new ATOM 0 HA VAL A 4 6.732 -0.510 5.760 1.00 43.25 H new ATOM 0 HB VAL A 4 8.943 0.313 4.858 1.00 75.52 H new ATOM 0 HG11 VAL A 4 9.903 -1.952 4.651 1.00 71.11 H new ATOM 0 HG12 VAL A 4 8.727 -1.847 5.984 1.00 71.11 H new ATOM 0 HG13 VAL A 4 8.265 -2.618 4.448 1.00 71.11 H new ATOM 0 HG21 VAL A 4 9.664 -0.551 2.660 1.00 40.43 H new ATOM 0 HG22 VAL A 4 8.015 -1.151 2.364 1.00 40.43 H new ATOM 0 HG23 VAL A 4 8.312 0.597 2.513 1.00 40.43 H new ATOM 57 N CYS A 5 5.295 1.399 4.018 1.00 61.31 N ATOM 58 CA CYS A 5 4.780 2.725 3.775 1.00 32.51 C ATOM 59 C CYS A 5 4.114 3.245 5.014 1.00 45.20 C ATOM 60 O CYS A 5 4.077 4.444 5.266 1.00 1.40 O ATOM 61 CB CYS A 5 3.808 2.725 2.609 1.00 3.40 C ATOM 62 SG CYS A 5 4.514 2.065 1.073 1.00 74.14 S ATOM 0 H CYS A 5 4.639 0.649 3.800 1.00 61.31 H new ATOM 0 HA CYS A 5 5.612 3.379 3.516 1.00 32.51 H new ATOM 0 HB2 CYS A 5 2.931 2.136 2.878 1.00 3.40 H new ATOM 0 HB3 CYS A 5 3.465 3.745 2.433 1.00 3.40 H new ATOM 67 N GLY A 6 3.581 2.328 5.773 1.00 42.34 N ATOM 68 CA GLY A 6 2.940 2.638 7.014 1.00 34.44 C ATOM 69 C GLY A 6 1.511 3.083 6.836 1.00 40.22 C ATOM 70 O GLY A 6 0.800 3.351 7.820 1.00 40.41 O ATOM 0 H GLY A 6 3.581 1.335 5.542 1.00 42.34 H new ATOM 0 HA2 GLY A 6 2.965 1.761 7.660 1.00 34.44 H new ATOM 0 HA3 GLY A 6 3.500 3.423 7.521 1.00 34.44 H new ATOM 74 N GLU A 7 1.075 3.154 5.605 1.00 54.22 N ATOM 75 CA GLU A 7 -0.274 3.592 5.328 1.00 43.45 C ATOM 76 C GLU A 7 -1.072 2.514 4.601 1.00 3.41 C ATOM 77 O GLU A 7 -0.552 1.437 4.274 1.00 64.53 O ATOM 78 CB GLU A 7 -0.285 4.893 4.525 1.00 60.32 C ATOM 79 CG GLU A 7 0.214 4.747 3.111 1.00 22.13 C ATOM 80 CD GLU A 7 0.139 6.033 2.349 1.00 41.45 C ATOM 81 OE1 GLU A 7 -0.909 6.316 1.763 1.00 21.41 O ATOM 82 OE2 GLU A 7 1.134 6.790 2.326 1.00 63.50 O ATOM 0 H GLU A 7 1.628 2.917 4.781 1.00 54.22 H new ATOM 0 HA GLU A 7 -0.752 3.780 6.289 1.00 43.45 H new ATOM 0 HB2 GLU A 7 -1.302 5.284 4.501 1.00 60.32 H new ATOM 0 HB3 GLU A 7 0.329 5.631 5.041 1.00 60.32 H new ATOM 0 HG2 GLU A 7 1.246 4.395 3.126 1.00 22.13 H new ATOM 0 HG3 GLU A 7 -0.374 3.987 2.597 1.00 22.13 H new ATOM 89 N THR A 8 -2.294 2.835 4.323 1.00 15.42 N ATOM 90 CA THR A 8 -3.226 1.950 3.702 1.00 31.22 C ATOM 91 C THR A 8 -3.865 2.620 2.487 1.00 42.33 C ATOM 92 O THR A 8 -3.719 3.832 2.284 1.00 62.22 O ATOM 93 CB THR A 8 -4.320 1.553 4.715 1.00 55.20 C ATOM 94 OG1 THR A 8 -4.754 2.720 5.454 1.00 52.34 O ATOM 95 CG2 THR A 8 -3.834 0.480 5.675 1.00 24.41 C ATOM 0 H THR A 8 -2.685 3.754 4.530 1.00 15.42 H new ATOM 0 HA THR A 8 -2.697 1.056 3.372 1.00 31.22 H new ATOM 0 HB THR A 8 -5.160 1.141 4.156 1.00 55.20 H new ATOM 0 HG1 THR A 8 -5.450 2.462 6.094 1.00 52.34 H new ATOM 0 HG21 THR A 8 -4.632 0.227 6.373 1.00 24.41 H new ATOM 0 HG22 THR A 8 -3.548 -0.409 5.113 1.00 24.41 H new ATOM 0 HG23 THR A 8 -2.972 0.851 6.229 1.00 24.41 H new ATOM 103 N CYS A 9 -4.547 1.854 1.699 1.00 51.14 N ATOM 104 CA CYS A 9 -5.224 2.333 0.547 1.00 64.04 C ATOM 105 C CYS A 9 -6.607 1.727 0.492 1.00 53.30 C ATOM 106 O CYS A 9 -6.805 0.678 -0.070 1.00 35.14 O ATOM 107 CB CYS A 9 -4.426 1.998 -0.717 1.00 41.30 C ATOM 108 SG CYS A 9 -3.832 0.262 -0.773 1.00 62.22 S ATOM 0 H CYS A 9 -4.649 0.850 1.847 1.00 51.14 H new ATOM 0 HA CYS A 9 -5.318 3.418 0.604 1.00 64.04 H new ATOM 0 HB2 CYS A 9 -5.049 2.188 -1.591 1.00 41.30 H new ATOM 0 HB3 CYS A 9 -3.569 2.669 -0.784 1.00 41.30 H new ATOM 113 N VAL A 10 -7.546 2.359 1.143 1.00 75.40 N ATOM 114 CA VAL A 10 -8.914 1.871 1.149 1.00 3.52 C ATOM 115 C VAL A 10 -9.566 2.226 -0.189 1.00 32.01 C ATOM 116 O VAL A 10 -10.368 1.473 -0.737 1.00 21.22 O ATOM 117 CB VAL A 10 -9.719 2.454 2.342 1.00 24.30 C ATOM 118 CG1 VAL A 10 -11.134 1.895 2.376 1.00 44.24 C ATOM 119 CG2 VAL A 10 -9.010 2.150 3.653 1.00 23.21 C ATOM 0 H VAL A 10 -7.397 3.214 1.679 1.00 75.40 H new ATOM 0 HA VAL A 10 -8.911 0.788 1.276 1.00 3.52 H new ATOM 0 HB VAL A 10 -9.782 3.534 2.209 1.00 24.30 H new ATOM 0 HG11 VAL A 10 -11.673 2.321 3.222 1.00 44.24 H new ATOM 0 HG12 VAL A 10 -11.649 2.152 1.450 1.00 44.24 H new ATOM 0 HG13 VAL A 10 -11.094 0.811 2.480 1.00 44.24 H new ATOM 0 HG21 VAL A 10 -9.584 2.564 4.482 1.00 23.21 H new ATOM 0 HG22 VAL A 10 -8.921 1.071 3.777 1.00 23.21 H new ATOM 0 HG23 VAL A 10 -8.016 2.597 3.641 1.00 23.21 H new ATOM 129 N GLY A 11 -9.163 3.346 -0.731 1.00 40.43 N ATOM 130 CA GLY A 11 -9.620 3.742 -2.033 1.00 73.01 C ATOM 131 C GLY A 11 -8.683 3.220 -3.105 1.00 1.34 C ATOM 132 O GLY A 11 -9.097 2.937 -4.237 1.00 40.03 O ATOM 0 H GLY A 11 -8.518 4.000 -0.288 1.00 40.43 H new ATOM 0 HA2 GLY A 11 -10.626 3.360 -2.204 1.00 73.01 H new ATOM 0 HA3 GLY A 11 -9.678 4.829 -2.090 1.00 73.01 H new ATOM 136 N GLY A 12 -7.422 3.050 -2.736 1.00 35.35 N ATOM 137 CA GLY A 12 -6.441 2.563 -3.677 1.00 65.24 C ATOM 138 C GLY A 12 -5.388 3.598 -4.005 1.00 42.20 C ATOM 139 O GLY A 12 -4.598 3.418 -4.926 1.00 32.52 O ATOM 0 H GLY A 12 -7.063 3.241 -1.801 1.00 35.35 H new ATOM 0 HA2 GLY A 12 -5.958 1.676 -3.267 1.00 65.24 H new ATOM 0 HA3 GLY A 12 -6.943 2.257 -4.595 1.00 65.24 H new ATOM 143 N THR A 13 -5.348 4.648 -3.243 1.00 72.34 N ATOM 144 CA THR A 13 -4.445 5.725 -3.497 1.00 5.54 C ATOM 145 C THR A 13 -3.522 5.871 -2.312 1.00 63.10 C ATOM 146 O THR A 13 -3.964 6.126 -1.192 1.00 20.41 O ATOM 147 CB THR A 13 -5.212 7.039 -3.679 1.00 40.14 C ATOM 148 OG1 THR A 13 -6.333 6.822 -4.555 1.00 64.54 O ATOM 149 CG2 THR A 13 -4.318 8.113 -4.283 1.00 41.31 C ATOM 0 H THR A 13 -5.943 4.781 -2.425 1.00 72.34 H new ATOM 0 HA THR A 13 -3.884 5.509 -4.406 1.00 5.54 H new ATOM 0 HB THR A 13 -5.553 7.374 -2.699 1.00 40.14 H new ATOM 0 HG1 THR A 13 -6.825 7.662 -4.671 1.00 64.54 H new ATOM 0 HG21 THR A 13 -4.887 9.035 -4.402 1.00 41.31 H new ATOM 0 HG22 THR A 13 -3.469 8.293 -3.624 1.00 41.31 H new ATOM 0 HG23 THR A 13 -3.958 7.781 -5.257 1.00 41.31 H new ATOM 157 N CYS A 14 -2.286 5.661 -2.540 1.00 22.23 N ATOM 158 CA CYS A 14 -1.298 5.813 -1.507 1.00 2.12 C ATOM 159 C CYS A 14 -0.695 7.200 -1.588 1.00 2.45 C ATOM 160 O CYS A 14 -0.424 7.703 -2.687 1.00 42.55 O ATOM 161 CB CYS A 14 -0.235 4.751 -1.661 1.00 61.21 C ATOM 162 SG CYS A 14 -0.936 3.076 -1.759 1.00 60.02 S ATOM 0 H CYS A 14 -1.912 5.377 -3.446 1.00 22.23 H new ATOM 0 HA CYS A 14 -1.762 5.693 -0.528 1.00 2.12 H new ATOM 0 HB2 CYS A 14 0.347 4.951 -2.561 1.00 61.21 H new ATOM 0 HB3 CYS A 14 0.453 4.805 -0.817 1.00 61.21 H new ATOM 167 N ASN A 15 -0.517 7.825 -0.454 1.00 2.03 N ATOM 168 CA ASN A 15 0.022 9.164 -0.388 1.00 30.13 C ATOM 169 C ASN A 15 1.514 9.142 -0.596 1.00 3.02 C ATOM 170 O ASN A 15 2.034 9.896 -1.419 1.00 11.43 O ATOM 171 CB ASN A 15 -0.331 9.850 0.945 1.00 2.11 C ATOM 172 CG ASN A 15 0.264 11.253 1.061 1.00 55.31 C ATOM 173 OD1 ASN A 15 -0.333 12.235 0.612 1.00 31.12 O ATOM 174 ND2 ASN A 15 1.407 11.370 1.693 1.00 51.11 N ATOM 0 H ASN A 15 -0.742 7.421 0.455 1.00 2.03 H new ATOM 0 HA ASN A 15 -0.434 9.746 -1.189 1.00 30.13 H new ATOM 0 HB2 ASN A 15 -1.415 9.910 1.042 1.00 2.11 H new ATOM 0 HB3 ASN A 15 0.030 9.237 1.771 1.00 2.11 H new ATOM 0 HD21 ASN A 15 1.825 12.291 1.824 1.00 51.11 H new ATOM 0 HD22 ASN A 15 1.878 10.540 2.053 1.00 51.11 H new ATOM 181 N THR A 16 2.194 8.295 0.170 1.00 71.20 N ATOM 182 CA THR A 16 3.632 8.135 0.083 1.00 72.44 C ATOM 183 C THR A 16 4.108 7.872 -1.367 1.00 73.53 C ATOM 184 O THR A 16 3.736 6.840 -1.985 1.00 51.15 O ATOM 185 CB THR A 16 4.120 7.005 1.008 1.00 41.22 C ATOM 186 OG1 THR A 16 3.693 7.278 2.359 1.00 62.40 O ATOM 187 CG2 THR A 16 5.640 6.896 0.973 1.00 70.03 C ATOM 0 H THR A 16 1.755 7.699 0.872 1.00 71.20 H new ATOM 0 HA THR A 16 4.069 9.078 0.411 1.00 72.44 H new ATOM 0 HB THR A 16 3.695 6.063 0.662 1.00 41.22 H new ATOM 0 HG1 THR A 16 2.801 6.899 2.503 1.00 62.40 H new ATOM 0 HG21 THR A 16 5.962 6.091 1.634 1.00 70.03 H new ATOM 0 HG22 THR A 16 5.966 6.682 -0.045 1.00 70.03 H new ATOM 0 HG23 THR A 16 6.080 7.836 1.305 1.00 70.03 H new ATOM 195 N PRO A 17 4.915 8.795 -1.934 1.00 1.24 N ATOM 196 CA PRO A 17 5.466 8.627 -3.260 1.00 62.44 C ATOM 197 C PRO A 17 6.377 7.414 -3.285 1.00 21.33 C ATOM 198 O PRO A 17 7.362 7.336 -2.537 1.00 61.22 O ATOM 199 CB PRO A 17 6.266 9.914 -3.514 1.00 22.55 C ATOM 200 CG PRO A 17 6.488 10.514 -2.170 1.00 24.14 C ATOM 201 CD PRO A 17 5.344 10.068 -1.311 1.00 51.52 C ATOM 0 HA PRO A 17 4.701 8.468 -4.020 1.00 62.44 H new ATOM 0 HB2 PRO A 17 7.213 9.697 -4.008 1.00 22.55 H new ATOM 0 HB3 PRO A 17 5.717 10.596 -4.163 1.00 22.55 H new ATOM 0 HG2 PRO A 17 7.439 10.186 -1.751 1.00 24.14 H new ATOM 0 HG3 PRO A 17 6.526 11.602 -2.232 1.00 24.14 H new ATOM 0 HD2 PRO A 17 5.653 9.923 -0.276 1.00 51.52 H new ATOM 0 HD3 PRO A 17 4.538 10.802 -1.304 1.00 51.52 H new ATOM 209 N GLY A 18 6.029 6.460 -4.084 1.00 2.10 N ATOM 210 CA GLY A 18 6.795 5.260 -4.146 1.00 11.43 C ATOM 211 C GLY A 18 6.006 4.092 -3.649 1.00 20.14 C ATOM 212 O GLY A 18 6.481 2.958 -3.661 1.00 0.01 O ATOM 0 H GLY A 18 5.219 6.488 -4.703 1.00 2.10 H new ATOM 0 HA2 GLY A 18 7.111 5.079 -5.174 1.00 11.43 H new ATOM 0 HA3 GLY A 18 7.700 5.372 -3.549 1.00 11.43 H new ATOM 216 N CYS A 19 4.815 4.350 -3.172 1.00 23.33 N ATOM 217 CA CYS A 19 3.972 3.268 -2.769 1.00 52.14 C ATOM 218 C CYS A 19 2.837 3.115 -3.718 1.00 41.34 C ATOM 219 O CYS A 19 2.329 4.096 -4.301 1.00 13.22 O ATOM 220 CB CYS A 19 3.422 3.437 -1.383 1.00 22.42 C ATOM 221 SG CYS A 19 4.677 3.704 -0.103 1.00 62.33 S ATOM 0 H CYS A 19 4.418 5.283 -3.057 1.00 23.33 H new ATOM 0 HA CYS A 19 4.600 2.377 -2.773 1.00 52.14 H new ATOM 0 HB2 CYS A 19 2.733 4.281 -1.380 1.00 22.42 H new ATOM 0 HB3 CYS A 19 2.842 2.551 -1.126 1.00 22.42 H new ATOM 226 N THR A 20 2.439 1.931 -3.856 1.00 24.34 N ATOM 227 CA THR A 20 1.387 1.545 -4.703 1.00 40.32 C ATOM 228 C THR A 20 0.473 0.583 -3.961 1.00 54.31 C ATOM 229 O THR A 20 0.926 -0.142 -3.054 1.00 74.12 O ATOM 230 CB THR A 20 1.956 0.894 -5.979 1.00 30.31 C ATOM 231 OG1 THR A 20 3.093 0.071 -5.651 1.00 74.34 O ATOM 232 CG2 THR A 20 2.343 1.933 -7.025 1.00 24.24 C ATOM 0 H THR A 20 2.858 1.148 -3.354 1.00 24.34 H new ATOM 0 HA THR A 20 0.808 2.420 -4.998 1.00 40.32 H new ATOM 0 HB THR A 20 1.171 0.273 -6.409 1.00 30.31 H new ATOM 0 HG1 THR A 20 2.795 -0.849 -5.490 1.00 74.34 H new ATOM 0 HG21 THR A 20 2.739 1.431 -7.908 1.00 24.24 H new ATOM 0 HG22 THR A 20 1.464 2.515 -7.303 1.00 24.24 H new ATOM 0 HG23 THR A 20 3.103 2.598 -6.614 1.00 24.24 H new ATOM 240 N CYS A 21 -0.799 0.612 -4.282 1.00 72.15 N ATOM 241 CA CYS A 21 -1.756 -0.280 -3.668 1.00 71.22 C ATOM 242 C CYS A 21 -1.744 -1.592 -4.439 1.00 71.20 C ATOM 243 O CYS A 21 -2.591 -1.837 -5.307 1.00 21.13 O ATOM 244 CB CYS A 21 -3.163 0.329 -3.687 1.00 42.24 C ATOM 245 SG CYS A 21 -4.373 -0.453 -2.590 1.00 3.23 S ATOM 0 H CYS A 21 -1.198 1.249 -4.971 1.00 72.15 H new ATOM 0 HA CYS A 21 -1.483 -0.448 -2.626 1.00 71.22 H new ATOM 0 HB2 CYS A 21 -3.086 1.383 -3.420 1.00 42.24 H new ATOM 0 HB3 CYS A 21 -3.544 0.285 -4.707 1.00 42.24 H new ATOM 250 N SER A 22 -0.717 -2.364 -4.215 1.00 2.52 N ATOM 251 CA SER A 22 -0.538 -3.610 -4.844 1.00 40.30 C ATOM 252 C SER A 22 -1.499 -4.639 -4.276 1.00 13.34 C ATOM 253 O SER A 22 -2.145 -5.383 -5.026 1.00 51.52 O ATOM 254 CB SER A 22 0.891 -4.011 -4.636 1.00 32.44 C ATOM 255 OG SER A 22 1.757 -2.962 -5.054 1.00 71.03 O ATOM 0 H SER A 22 0.032 -2.121 -3.567 1.00 2.52 H new ATOM 0 HA SER A 22 -0.753 -3.543 -5.911 1.00 40.30 H new ATOM 0 HB2 SER A 22 1.064 -4.239 -3.584 1.00 32.44 H new ATOM 0 HB3 SER A 22 1.108 -4.919 -5.199 1.00 32.44 H new ATOM 0 HG SER A 22 2.167 -2.543 -4.268 1.00 71.03 H new ATOM 261 N TRP A 23 -1.633 -4.658 -2.973 1.00 20.03 N ATOM 262 CA TRP A 23 -2.541 -5.564 -2.347 1.00 63.43 C ATOM 263 C TRP A 23 -3.478 -4.782 -1.473 1.00 41.22 C ATOM 264 O TRP A 23 -3.135 -4.400 -0.356 1.00 10.33 O ATOM 265 CB TRP A 23 -1.819 -6.652 -1.547 1.00 30.55 C ATOM 266 CG TRP A 23 -2.752 -7.727 -1.068 1.00 2.54 C ATOM 267 CD1 TRP A 23 -3.236 -8.762 -1.805 1.00 73.43 C ATOM 268 CD2 TRP A 23 -3.316 -7.872 0.245 1.00 70.51 C ATOM 269 NE1 TRP A 23 -4.076 -9.536 -1.044 1.00 24.10 N ATOM 270 CE2 TRP A 23 -4.133 -9.020 0.220 1.00 51.40 C ATOM 271 CE3 TRP A 23 -3.208 -7.148 1.435 1.00 31.25 C ATOM 272 CZ2 TRP A 23 -4.836 -9.456 1.336 1.00 15.40 C ATOM 273 CZ3 TRP A 23 -3.905 -7.585 2.543 1.00 3.23 C ATOM 274 CH2 TRP A 23 -4.707 -8.729 2.486 1.00 34.30 C ATOM 0 H TRP A 23 -1.121 -4.053 -2.332 1.00 20.03 H new ATOM 0 HA TRP A 23 -3.104 -6.083 -3.123 1.00 63.43 H new ATOM 0 HB2 TRP A 23 -1.042 -7.099 -2.167 1.00 30.55 H new ATOM 0 HB3 TRP A 23 -1.321 -6.199 -0.690 1.00 30.55 H new ATOM 0 HD1 TRP A 23 -2.994 -8.948 -2.841 1.00 73.43 H new ATOM 0 HE1 TRP A 23 -4.577 -10.363 -1.369 1.00 24.10 H new ATOM 0 HE3 TRP A 23 -2.591 -6.263 1.487 1.00 31.25 H new ATOM 0 HZ2 TRP A 23 -5.461 -10.336 1.296 1.00 15.40 H new ATOM 0 HZ3 TRP A 23 -3.830 -7.034 3.469 1.00 3.23 H new ATOM 0 HH2 TRP A 23 -5.237 -9.046 3.372 1.00 34.30 H new ATOM 285 N TRP A 24 -4.629 -4.502 -2.015 1.00 65.32 N ATOM 286 CA TRP A 24 -5.656 -3.744 -1.342 1.00 64.32 C ATOM 287 C TRP A 24 -6.050 -4.457 -0.029 1.00 3.13 C ATOM 288 O TRP A 24 -6.169 -5.693 -0.007 1.00 53.32 O ATOM 289 CB TRP A 24 -6.861 -3.621 -2.286 1.00 31.54 C ATOM 290 CG TRP A 24 -7.934 -2.714 -1.799 1.00 1.10 C ATOM 291 CD1 TRP A 24 -8.000 -1.366 -1.979 1.00 35.24 C ATOM 292 CD2 TRP A 24 -9.102 -3.082 -1.049 1.00 34.31 C ATOM 293 NE1 TRP A 24 -9.138 -0.877 -1.381 1.00 21.35 N ATOM 294 CE2 TRP A 24 -9.824 -1.908 -0.804 1.00 63.03 C ATOM 295 CE3 TRP A 24 -9.600 -4.293 -0.558 1.00 13.53 C ATOM 296 CZ2 TRP A 24 -11.018 -1.899 -0.093 1.00 61.54 C ATOM 297 CZ3 TRP A 24 -10.786 -4.284 0.149 1.00 65.41 C ATOM 298 CH2 TRP A 24 -11.481 -3.095 0.373 1.00 72.12 C ATOM 0 H TRP A 24 -4.889 -4.798 -2.956 1.00 65.32 H new ATOM 0 HA TRP A 24 -5.295 -2.747 -1.088 1.00 64.32 H new ATOM 0 HB2 TRP A 24 -6.513 -3.264 -3.255 1.00 31.54 H new ATOM 0 HB3 TRP A 24 -7.285 -4.613 -2.445 1.00 31.54 H new ATOM 0 HD1 TRP A 24 -7.271 -0.772 -2.510 1.00 35.24 H new ATOM 0 HE1 TRP A 24 -9.425 0.102 -1.370 1.00 21.35 H new ATOM 0 HE3 TRP A 24 -9.067 -5.217 -0.728 1.00 13.53 H new ATOM 0 HZ2 TRP A 24 -11.559 -0.981 0.084 1.00 61.54 H new ATOM 0 HZ3 TRP A 24 -11.182 -5.212 0.535 1.00 65.41 H new ATOM 0 HH2 TRP A 24 -12.407 -3.122 0.928 1.00 72.12 H new ATOM 309 N PRO A 25 -6.264 -3.722 1.075 1.00 61.22 N ATOM 310 CA PRO A 25 -6.191 -2.264 1.137 1.00 13.45 C ATOM 311 C PRO A 25 -4.889 -1.743 1.774 1.00 62.15 C ATOM 312 O PRO A 25 -4.894 -0.722 2.465 1.00 0.33 O ATOM 313 CB PRO A 25 -7.368 -1.963 2.071 1.00 71.23 C ATOM 314 CG PRO A 25 -7.450 -3.150 2.995 1.00 53.14 C ATOM 315 CD PRO A 25 -6.644 -4.266 2.370 1.00 21.13 C ATOM 0 HA PRO A 25 -6.218 -1.799 0.152 1.00 13.45 H new ATOM 0 HB2 PRO A 25 -7.203 -1.041 2.628 1.00 71.23 H new ATOM 0 HB3 PRO A 25 -8.294 -1.836 1.510 1.00 71.23 H new ATOM 0 HG2 PRO A 25 -7.057 -2.898 3.980 1.00 53.14 H new ATOM 0 HG3 PRO A 25 -8.487 -3.457 3.135 1.00 53.14 H new ATOM 0 HD2 PRO A 25 -5.771 -4.517 2.972 1.00 21.13 H new ATOM 0 HD3 PRO A 25 -7.233 -5.177 2.266 1.00 21.13 H new ATOM 323 N VAL A 26 -3.787 -2.402 1.522 1.00 14.25 N ATOM 324 CA VAL A 26 -2.520 -1.992 2.099 1.00 61.11 C ATOM 325 C VAL A 26 -1.582 -1.501 1.006 1.00 34.34 C ATOM 326 O VAL A 26 -1.507 -2.090 -0.079 1.00 0.02 O ATOM 327 CB VAL A 26 -1.840 -3.154 2.893 1.00 63.52 C ATOM 328 CG1 VAL A 26 -0.497 -2.722 3.495 1.00 33.23 C ATOM 329 CG2 VAL A 26 -2.763 -3.656 3.988 1.00 41.33 C ATOM 0 H VAL A 26 -3.735 -3.225 0.922 1.00 14.25 H new ATOM 0 HA VAL A 26 -2.726 -1.182 2.799 1.00 61.11 H new ATOM 0 HB VAL A 26 -1.645 -3.962 2.188 1.00 63.52 H new ATOM 0 HG11 VAL A 26 -0.056 -3.558 4.039 1.00 33.23 H new ATOM 0 HG12 VAL A 26 0.177 -2.413 2.696 1.00 33.23 H new ATOM 0 HG13 VAL A 26 -0.656 -1.888 4.178 1.00 33.23 H new ATOM 0 HG21 VAL A 26 -2.276 -4.465 4.532 1.00 41.33 H new ATOM 0 HG22 VAL A 26 -2.989 -2.841 4.675 1.00 41.33 H new ATOM 0 HG23 VAL A 26 -3.688 -4.023 3.544 1.00 41.33 H new ATOM 339 N CYS A 27 -0.870 -0.436 1.280 1.00 61.43 N ATOM 340 CA CYS A 27 0.069 0.045 0.334 1.00 21.21 C ATOM 341 C CYS A 27 1.363 -0.632 0.563 1.00 64.42 C ATOM 342 O CYS A 27 1.699 -1.028 1.687 1.00 43.25 O ATOM 343 CB CYS A 27 0.296 1.517 0.460 1.00 43.04 C ATOM 344 SG CYS A 27 -1.159 2.544 0.179 1.00 4.04 S ATOM 0 H CYS A 27 -0.931 0.101 2.145 1.00 61.43 H new ATOM 0 HA CYS A 27 -0.330 -0.160 -0.659 1.00 21.21 H new ATOM 0 HB2 CYS A 27 0.681 1.725 1.458 1.00 43.04 H new ATOM 0 HB3 CYS A 27 1.071 1.811 -0.248 1.00 43.04 H new ATOM 349 N THR A 28 2.076 -0.750 -0.459 1.00 61.10 N ATOM 350 CA THR A 28 3.315 -1.410 -0.458 1.00 64.11 C ATOM 351 C THR A 28 4.305 -0.623 -1.267 1.00 51.33 C ATOM 352 O THR A 28 3.909 0.251 -2.041 1.00 31.24 O ATOM 353 CB THR A 28 3.145 -2.830 -0.997 1.00 22.21 C ATOM 354 OG1 THR A 28 2.212 -2.832 -2.075 1.00 41.55 O ATOM 355 CG2 THR A 28 2.664 -3.756 0.089 1.00 42.34 C ATOM 0 H THR A 28 1.812 -0.376 -1.370 1.00 61.10 H new ATOM 0 HA THR A 28 3.697 -1.484 0.560 1.00 64.11 H new ATOM 0 HB THR A 28 4.113 -3.181 -1.354 1.00 22.21 H new ATOM 0 HG1 THR A 28 1.338 -3.134 -1.751 1.00 41.55 H new ATOM 0 HG21 THR A 28 2.549 -4.762 -0.315 1.00 42.34 H new ATOM 0 HG22 THR A 28 3.390 -3.772 0.902 1.00 42.34 H new ATOM 0 HG23 THR A 28 1.704 -3.405 0.467 1.00 42.34 H new ATOM 363 N ARG A 29 5.572 -0.877 -1.059 1.00 64.24 N ATOM 364 CA ARG A 29 6.586 -0.136 -1.759 1.00 35.25 C ATOM 365 C ARG A 29 6.969 -0.827 -3.064 1.00 73.40 C ATOM 366 O ARG A 29 6.828 -0.271 -4.148 1.00 43.42 O ATOM 367 CB ARG A 29 7.815 0.050 -0.879 1.00 61.54 C ATOM 368 CG ARG A 29 8.591 1.291 -1.217 1.00 63.42 C ATOM 369 CD ARG A 29 7.847 2.514 -0.730 1.00 1.14 C ATOM 370 NE ARG A 29 7.966 2.686 0.729 1.00 61.13 N ATOM 371 CZ ARG A 29 8.155 3.859 1.352 1.00 32.42 C ATOM 372 NH1 ARG A 29 8.396 4.964 0.643 1.00 72.32 N ATOM 373 NH2 ARG A 29 8.154 3.916 2.685 1.00 32.01 N ATOM 0 H ARG A 29 5.923 -1.586 -0.415 1.00 64.24 H new ATOM 0 HA ARG A 29 6.177 0.845 -2.002 1.00 35.25 H new ATOM 0 HB2 ARG A 29 7.505 0.094 0.165 1.00 61.54 H new ATOM 0 HB3 ARG A 29 8.465 -0.819 -0.982 1.00 61.54 H new ATOM 0 HG2 ARG A 29 9.579 1.249 -0.758 1.00 63.42 H new ATOM 0 HG3 ARG A 29 8.743 1.353 -2.295 1.00 63.42 H new ATOM 0 HD2 ARG A 29 8.236 3.399 -1.233 1.00 1.14 H new ATOM 0 HD3 ARG A 29 6.795 2.430 -1.001 1.00 1.14 H new ATOM 0 HE ARG A 29 7.900 1.850 1.309 1.00 61.13 H new ATOM 0 HH11 ARG A 29 8.437 4.918 -0.375 1.00 72.32 H new ATOM 0 HH12 ARG A 29 8.539 5.854 1.119 1.00 72.32 H new ATOM 0 HH21 ARG A 29 8.009 3.067 3.232 1.00 32.01 H new ATOM 0 HH22 ARG A 29 8.298 4.808 3.157 1.00 32.01 H new ATOM 387 N ASN A 30 7.461 -2.033 -2.930 1.00 40.22 N ATOM 388 CA ASN A 30 7.856 -2.869 -4.013 1.00 64.33 C ATOM 389 C ASN A 30 7.113 -4.151 -3.822 1.00 25.02 C ATOM 390 O ASN A 30 7.517 -5.219 -4.260 1.00 30.31 O ATOM 391 CB ASN A 30 9.364 -3.142 -3.925 1.00 13.33 C ATOM 392 CG ASN A 30 9.818 -3.723 -2.577 1.00 14.40 C ATOM 393 OD1 ASN A 30 9.765 -4.926 -2.351 1.00 45.21 O ATOM 394 ND2 ASN A 30 10.300 -2.885 -1.697 1.00 0.14 N ATOM 0 H ASN A 30 7.599 -2.469 -2.018 1.00 40.22 H new ATOM 0 HA ASN A 30 7.644 -2.411 -4.979 1.00 64.33 H new ATOM 0 HB2 ASN A 30 9.644 -3.834 -4.720 1.00 13.33 H new ATOM 0 HB3 ASN A 30 9.902 -2.212 -4.107 1.00 13.33 H new ATOM 0 HD21 ASN A 30 10.642 -3.229 -0.800 1.00 0.14 H new ATOM 0 HD22 ASN A 30 10.334 -1.888 -1.908 1.00 0.14 H new