USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 223 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 Single : A 6 SER OG : rot 180:sc= -0.398 USER MOD Single : A 15 ASN : amide:sc= -0.725 X(o=-0.73,f=-0.61) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 2 5.984 14.904 1.902 1.00 0.00 N ATOM 2 CA GLU A 2 4.950 14.000 1.398 1.00 0.00 C ATOM 3 C GLU A 2 5.272 12.551 1.754 1.00 0.00 C ATOM 4 O GLU A 2 6.443 12.163 1.804 1.00 0.00 O ATOM 5 CB GLU A 2 4.803 14.142 -0.121 1.00 0.00 C ATOM 6 CG GLU A 2 4.133 15.438 -0.557 1.00 0.00 C ATOM 7 CD GLU A 2 3.978 15.538 -2.062 1.00 0.00 C ATOM 8 OE1 GLU A 2 4.903 16.057 -2.720 1.00 0.00 O ATOM 9 OE2 GLU A 2 2.932 15.094 -2.581 1.00 0.00 O ATOM 0 HA GLU A 2 4.007 14.274 1.872 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.790 14.083 -0.579 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.225 13.300 -0.501 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.151 15.510 -0.089 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.720 16.284 -0.199 1.00 0.00 H new ATOM 16 N GLY A 3 4.219 11.763 1.996 1.00 0.00 N ATOM 17 CA GLY A 3 4.385 10.360 2.346 1.00 0.00 C ATOM 18 C GLY A 3 3.925 10.057 3.759 1.00 0.00 C ATOM 19 O GLY A 3 4.620 10.385 4.725 1.00 0.00 O ATOM 0 H GLY A 3 3.249 12.077 1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.822 9.744 1.644 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.434 10.084 2.242 1.00 0.00 H new ATOM 23 N GLU A 4 2.746 9.429 3.873 1.00 0.00 N ATOM 24 CA GLU A 4 2.162 9.069 5.166 1.00 0.00 C ATOM 25 C GLU A 4 1.329 7.797 5.043 1.00 0.00 C ATOM 26 O GLU A 4 0.150 7.828 4.667 1.00 0.00 O ATOM 27 CB GLU A 4 1.317 10.219 5.734 1.00 0.00 C ATOM 28 CG GLU A 4 2.145 11.253 6.471 1.00 0.00 C ATOM 29 CD GLU A 4 1.321 12.434 6.946 1.00 0.00 C ATOM 30 OE1 GLU A 4 1.197 13.415 6.183 1.00 0.00 O ATOM 31 OE2 GLU A 4 0.800 12.378 8.079 1.00 0.00 O ATOM 0 H GLU A 4 2.175 9.159 3.072 1.00 0.00 H new ATOM 0 HA GLU A 4 2.979 8.881 5.862 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.780 10.705 4.919 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.567 9.811 6.412 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.626 10.783 7.329 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.940 11.610 5.816 1.00 0.00 H new ATOM 38 N CYS A 5 1.979 6.676 5.343 1.00 0.00 N ATOM 39 CA CYS A 5 1.346 5.356 5.290 1.00 0.00 C ATOM 40 C CYS A 5 0.778 4.952 6.646 1.00 0.00 C ATOM 41 O CYS A 5 1.047 5.597 7.665 1.00 0.00 O ATOM 42 CB CYS A 5 2.345 4.302 4.814 1.00 0.00 C ATOM 43 SG CYS A 5 3.843 4.158 5.847 1.00 0.00 S ATOM 0 H CYS A 5 2.958 6.654 5.630 1.00 0.00 H new ATOM 0 HA CYS A 5 0.521 5.418 4.580 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.845 3.334 4.784 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.644 4.538 3.793 1.00 0.00 H new ATOM 48 N SER A 6 -0.010 3.870 6.638 1.00 0.00 N ATOM 49 CA SER A 6 -0.641 3.345 7.848 1.00 0.00 C ATOM 50 C SER A 6 -0.811 1.825 7.740 1.00 0.00 C ATOM 51 O SER A 6 -0.921 1.317 6.619 1.00 0.00 O ATOM 52 CB SER A 6 -2.012 4.001 8.053 1.00 0.00 C ATOM 53 OG SER A 6 -2.533 3.733 9.343 1.00 0.00 O ATOM 0 H SER A 6 -0.226 3.338 5.795 1.00 0.00 H new ATOM 0 HA SER A 6 -0.001 3.573 8.701 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.925 5.078 7.912 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.707 3.636 7.297 1.00 0.00 H new ATOM 0 HG SER A 6 -3.406 4.167 9.440 1.00 0.00 H new ATOM 59 N PRO A 7 -0.824 1.051 8.885 1.00 0.00 N ATOM 60 CA PRO A 7 -1.026 -0.413 8.836 1.00 0.00 C ATOM 61 C PRO A 7 -2.313 -0.745 8.084 1.00 0.00 C ATOM 62 O PRO A 7 -3.424 -0.623 8.615 1.00 0.00 O ATOM 63 CB PRO A 7 -1.118 -0.830 10.303 1.00 0.00 C ATOM 64 CG PRO A 7 -0.408 0.242 11.053 1.00 0.00 C ATOM 65 CD PRO A 7 -0.630 1.517 10.282 1.00 0.00 C ATOM 0 HA PRO A 7 -0.225 -0.935 8.313 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.156 -0.916 10.625 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.652 -1.802 10.467 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.796 0.329 12.068 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.656 0.019 11.137 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.501 2.060 10.648 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.224 2.190 10.365 1.00 0.00 H new ATOM 73 N LEU A 8 -2.134 -1.148 6.820 1.00 0.00 N ATOM 74 CA LEU A 8 -3.239 -1.431 5.890 1.00 0.00 C ATOM 75 C LEU A 8 -4.099 -0.178 5.719 1.00 0.00 C ATOM 76 O LEU A 8 -5.014 0.088 6.508 1.00 0.00 O ATOM 77 CB LEU A 8 -4.082 -2.640 6.329 1.00 0.00 C ATOM 78 CG LEU A 8 -4.051 -3.827 5.364 1.00 0.00 C ATOM 79 CD1 LEU A 8 -2.758 -4.621 5.517 1.00 0.00 C ATOM 80 CD2 LEU A 8 -5.263 -4.712 5.586 1.00 0.00 C ATOM 0 H LEU A 8 -1.211 -1.289 6.409 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.808 -1.701 4.926 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.732 -2.974 7.306 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.116 -2.318 6.454 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.084 -3.445 4.344 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.761 -5.459 4.820 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.907 -3.975 5.304 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.681 -4.998 6.537 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.231 -5.554 4.894 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.259 -5.084 6.610 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -6.171 -4.135 5.413 1.00 0.00 H new ATOM 92 N GLY A 9 -3.766 0.592 4.684 1.00 0.00 N ATOM 93 CA GLY A 9 -4.462 1.844 4.422 1.00 0.00 C ATOM 94 C GLY A 9 -3.966 2.561 3.182 1.00 0.00 C ATOM 95 O GLY A 9 -4.649 2.546 2.153 1.00 0.00 O ATOM 0 H GLY A 9 -3.024 0.371 4.020 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.528 1.643 4.314 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.347 2.502 5.283 1.00 0.00 H new ATOM 99 N GLU A 10 -2.773 3.196 3.261 1.00 0.00 N ATOM 100 CA GLU A 10 -2.216 3.928 2.114 1.00 0.00 C ATOM 101 C GLU A 10 -1.746 2.957 1.005 1.00 0.00 C ATOM 102 O GLU A 10 -0.956 2.051 1.285 1.00 0.00 O ATOM 103 CB GLU A 10 -1.059 4.826 2.580 1.00 0.00 C ATOM 104 CG GLU A 10 -0.718 5.974 1.629 1.00 0.00 C ATOM 105 CD GLU A 10 -1.684 7.143 1.736 1.00 0.00 C ATOM 106 OE1 GLU A 10 -1.416 8.062 2.538 1.00 0.00 O ATOM 107 OE2 GLU A 10 -2.706 7.135 1.018 1.00 0.00 O ATOM 0 H GLU A 10 -2.189 3.213 4.097 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.001 4.555 1.690 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.311 5.243 3.555 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.171 4.209 2.716 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.292 6.325 1.840 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.719 5.602 0.604 1.00 0.00 H new ATOM 114 N PRO A 11 -2.233 3.127 -0.275 1.00 0.00 N ATOM 115 CA PRO A 11 -1.847 2.255 -1.415 1.00 0.00 C ATOM 116 C PRO A 11 -0.333 2.113 -1.586 1.00 0.00 C ATOM 117 O PRO A 11 0.430 2.941 -1.088 1.00 0.00 O ATOM 118 CB PRO A 11 -2.444 2.969 -2.631 1.00 0.00 C ATOM 119 CG PRO A 11 -3.602 3.727 -2.095 1.00 0.00 C ATOM 120 CD PRO A 11 -3.210 4.163 -0.711 1.00 0.00 C ATOM 0 HA PRO A 11 -2.207 1.237 -1.268 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.716 3.635 -3.096 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.757 2.256 -3.394 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.830 4.587 -2.725 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.497 3.105 -2.069 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.763 5.157 -0.716 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.072 4.205 -0.046 1.00 0.00 H new ATOM 128 N CYS A 12 0.080 1.059 -2.299 1.00 0.00 N ATOM 129 CA CYS A 12 1.501 0.780 -2.540 1.00 0.00 C ATOM 130 C CYS A 12 2.022 1.445 -3.819 1.00 0.00 C ATOM 131 O CYS A 12 3.237 1.590 -3.990 1.00 0.00 O ATOM 132 CB CYS A 12 1.734 -0.729 -2.609 1.00 0.00 C ATOM 133 SG CYS A 12 0.505 -1.633 -3.609 1.00 0.00 S ATOM 0 H CYS A 12 -0.554 0.381 -2.722 1.00 0.00 H new ATOM 0 HA CYS A 12 2.057 1.205 -1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.726 -0.913 -3.020 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.729 -1.132 -1.596 1.00 0.00 H new ATOM 138 N ALA A 13 1.104 1.845 -4.711 1.00 0.00 N ATOM 139 CA ALA A 13 1.476 2.495 -5.971 1.00 0.00 C ATOM 140 C ALA A 13 1.485 4.015 -5.826 1.00 0.00 C ATOM 141 O ALA A 13 0.481 4.617 -5.428 1.00 0.00 O ATOM 142 CB ALA A 13 0.531 2.071 -7.087 1.00 0.00 C ATOM 0 H ALA A 13 0.099 1.729 -4.581 1.00 0.00 H new ATOM 0 HA ALA A 13 2.486 2.177 -6.229 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.821 2.563 -8.016 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.583 0.990 -7.217 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.489 2.357 -6.828 1.00 0.00 H new ATOM 148 N GLY A 14 2.633 4.621 -6.147 1.00 0.00 N ATOM 149 CA GLY A 14 2.782 6.065 -6.054 1.00 0.00 C ATOM 150 C GLY A 14 4.198 6.479 -5.700 1.00 0.00 C ATOM 151 O GLY A 14 4.829 7.220 -6.455 1.00 0.00 O ATOM 0 H GLY A 14 3.466 4.130 -6.472 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.501 6.518 -7.004 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.095 6.451 -5.301 1.00 0.00 H new ATOM 155 N ASN A 15 4.688 5.976 -4.544 1.00 0.00 N ATOM 156 CA ASN A 15 6.049 6.249 -3.998 1.00 0.00 C ATOM 157 C ASN A 15 6.436 7.751 -4.019 1.00 0.00 C ATOM 158 O ASN A 15 6.451 8.365 -5.089 1.00 0.00 O ATOM 159 CB ASN A 15 7.139 5.388 -4.690 1.00 0.00 C ATOM 160 CG ASN A 15 7.275 5.620 -6.190 1.00 0.00 C ATOM 161 OD1 ASN A 15 8.030 6.488 -6.630 1.00 0.00 O ATOM 162 ND2 ASN A 15 6.544 4.840 -6.979 1.00 0.00 N ATOM 0 H ASN A 15 4.141 5.355 -3.948 1.00 0.00 H new ATOM 0 HA ASN A 15 5.999 5.956 -2.949 1.00 0.00 H new ATOM 0 HB2 ASN A 15 8.099 5.592 -4.216 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.915 4.335 -4.518 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.595 4.948 -7.992 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.932 4.133 -6.572 1.00 0.00 H new ATOM 169 N PRO A 16 6.778 8.369 -2.841 1.00 0.00 N ATOM 170 CA PRO A 16 6.825 7.712 -1.508 1.00 0.00 C ATOM 171 C PRO A 16 5.435 7.472 -0.887 1.00 0.00 C ATOM 172 O PRO A 16 5.323 7.202 0.315 1.00 0.00 O ATOM 173 CB PRO A 16 7.628 8.709 -0.643 1.00 0.00 C ATOM 174 CG PRO A 16 8.132 9.756 -1.582 1.00 0.00 C ATOM 175 CD PRO A 16 7.166 9.783 -2.725 1.00 0.00 C ATOM 0 HA PRO A 16 7.267 6.718 -1.579 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.999 9.149 0.131 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.454 8.209 -0.136 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.184 10.728 -1.092 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.138 9.519 -1.927 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.309 10.424 -2.518 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.628 10.154 -3.640 1.00 0.00 H new ATOM 183 N TRP A 17 4.385 7.554 -1.718 1.00 0.00 N ATOM 184 CA TRP A 17 3.004 7.354 -1.266 1.00 0.00 C ATOM 185 C TRP A 17 2.636 5.860 -1.251 1.00 0.00 C ATOM 186 O TRP A 17 1.679 5.423 -1.905 1.00 0.00 O ATOM 187 CB TRP A 17 2.036 8.150 -2.160 1.00 0.00 C ATOM 188 CG TRP A 17 2.176 9.642 -2.025 1.00 0.00 C ATOM 189 CD1 TRP A 17 3.145 10.425 -2.586 1.00 0.00 C ATOM 190 CD2 TRP A 17 1.320 10.530 -1.287 1.00 0.00 C ATOM 191 NE1 TRP A 17 2.948 11.740 -2.243 1.00 0.00 N ATOM 192 CE2 TRP A 17 1.836 11.831 -1.447 1.00 0.00 C ATOM 193 CE3 TRP A 17 0.171 10.355 -0.506 1.00 0.00 C ATOM 194 CZ2 TRP A 17 1.243 12.945 -0.859 1.00 0.00 C ATOM 195 CZ3 TRP A 17 -0.416 11.463 0.076 1.00 0.00 C ATOM 196 CH2 TRP A 17 0.121 12.743 -0.103 1.00 0.00 C ATOM 0 H TRP A 17 4.470 7.759 -2.714 1.00 0.00 H new ATOM 0 HA TRP A 17 2.918 7.723 -0.244 1.00 0.00 H new ATOM 0 HB2 TRP A 17 2.204 7.871 -3.200 1.00 0.00 H new ATOM 0 HB3 TRP A 17 1.013 7.866 -1.915 1.00 0.00 H new ATOM 0 HD1 TRP A 17 3.949 10.062 -3.209 1.00 0.00 H new ATOM 0 HE1 TRP A 17 3.534 12.522 -2.534 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.250 9.371 -0.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 1.655 13.934 -0.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.304 11.339 0.679 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -0.360 13.589 0.365 1.00 0.00 H new ATOM 207 N GLY A 18 3.419 5.087 -0.491 1.00 0.00 N ATOM 208 CA GLY A 18 3.193 3.652 -0.378 1.00 0.00 C ATOM 209 C GLY A 18 2.727 3.237 0.998 1.00 0.00 C ATOM 210 O GLY A 18 2.438 4.086 1.843 1.00 0.00 O ATOM 0 H GLY A 18 4.210 5.434 0.051 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.450 3.347 -1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.116 3.124 -0.618 1.00 0.00 H new ATOM 214 N CYS A 19 2.647 1.919 1.210 1.00 0.00 N ATOM 215 CA CYS A 19 2.233 1.353 2.490 1.00 0.00 C ATOM 216 C CYS A 19 3.453 1.082 3.361 1.00 0.00 C ATOM 217 O CYS A 19 4.508 0.688 2.855 1.00 0.00 O ATOM 218 CB CYS A 19 1.442 0.061 2.270 1.00 0.00 C ATOM 219 SG CYS A 19 2.188 -1.072 1.049 1.00 0.00 S ATOM 0 H CYS A 19 2.867 1.221 0.500 1.00 0.00 H new ATOM 0 HA CYS A 19 1.590 2.071 2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.347 -0.460 3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.434 0.316 1.944 1.00 0.00 H new ATOM 224 N CYS A 20 3.296 1.305 4.671 1.00 0.00 N ATOM 225 CA CYS A 20 4.374 1.103 5.662 1.00 0.00 C ATOM 226 C CYS A 20 5.011 -0.304 5.562 1.00 0.00 C ATOM 227 O CYS A 20 4.361 -1.227 5.064 1.00 0.00 O ATOM 228 CB CYS A 20 3.829 1.327 7.076 1.00 0.00 C ATOM 229 SG CYS A 20 3.239 3.025 7.425 1.00 0.00 S ATOM 0 H CYS A 20 2.420 1.631 5.080 1.00 0.00 H new ATOM 0 HA CYS A 20 5.156 1.830 5.444 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.007 0.632 7.245 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.611 1.077 7.793 1.00 0.00 H new ATOM 234 N PRO A 21 6.294 -0.495 6.030 1.00 0.00 N ATOM 235 CA PRO A 21 6.990 -1.808 5.966 1.00 0.00 C ATOM 236 C PRO A 21 6.215 -2.949 6.627 1.00 0.00 C ATOM 237 O PRO A 21 5.490 -2.733 7.604 1.00 0.00 O ATOM 238 CB PRO A 21 8.300 -1.561 6.723 1.00 0.00 C ATOM 239 CG PRO A 21 8.535 -0.099 6.610 1.00 0.00 C ATOM 240 CD PRO A 21 7.175 0.537 6.643 1.00 0.00 C ATOM 0 HA PRO A 21 7.118 -2.126 4.931 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.218 -1.869 7.765 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.122 -2.128 6.286 1.00 0.00 H new ATOM 0 HG2 PRO A 21 9.156 0.262 7.430 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.058 0.143 5.685 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.867 0.774 7.661 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.154 1.469 6.079 1.00 0.00 H new ATOM 248 N GLY A 22 6.383 -4.158 6.080 1.00 0.00 N ATOM 249 CA GLY A 22 5.701 -5.334 6.601 1.00 0.00 C ATOM 250 C GLY A 22 4.606 -5.837 5.675 1.00 0.00 C ATOM 251 O GLY A 22 4.326 -7.038 5.636 1.00 0.00 O ATOM 0 H GLY A 22 6.986 -4.341 5.278 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.429 -6.129 6.762 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.268 -5.097 7.573 1.00 0.00 H new ATOM 255 N CYS A 23 3.991 -4.910 4.929 1.00 0.00 N ATOM 256 CA CYS A 23 2.916 -5.239 3.994 1.00 0.00 C ATOM 257 C CYS A 23 3.443 -5.350 2.562 1.00 0.00 C ATOM 258 O CYS A 23 4.446 -4.723 2.210 1.00 0.00 O ATOM 259 CB CYS A 23 1.811 -4.183 4.073 1.00 0.00 C ATOM 260 SG CYS A 23 0.611 -4.464 5.416 1.00 0.00 S ATOM 0 H CYS A 23 4.225 -3.918 4.959 1.00 0.00 H new ATOM 0 HA CYS A 23 2.505 -6.208 4.276 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.268 -3.203 4.208 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.278 -4.158 3.123 1.00 0.00 H new ATOM 265 N ILE A 24 2.748 -6.154 1.747 1.00 0.00 N ATOM 266 CA ILE A 24 3.127 -6.375 0.345 1.00 0.00 C ATOM 267 C ILE A 24 2.142 -5.700 -0.620 1.00 0.00 C ATOM 268 O ILE A 24 1.030 -5.332 -0.228 1.00 0.00 O ATOM 269 CB ILE A 24 3.260 -7.893 -0.003 1.00 0.00 C ATOM 270 CG1 ILE A 24 2.093 -8.736 0.558 1.00 0.00 C ATOM 271 CG2 ILE A 24 4.586 -8.433 0.510 1.00 0.00 C ATOM 272 CD1 ILE A 24 0.917 -8.863 -0.389 1.00 0.00 C ATOM 0 H ILE A 24 1.915 -6.666 2.037 1.00 0.00 H new ATOM 0 HA ILE A 24 4.108 -5.916 0.221 1.00 0.00 H new ATOM 0 HB ILE A 24 3.223 -7.976 -1.089 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.461 -9.733 0.800 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.749 -8.288 1.490 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.668 -9.491 0.262 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.406 -7.886 0.044 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.635 -8.309 1.592 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.139 -9.469 0.076 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.521 -7.872 -0.612 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.244 -9.340 -1.313 1.00 0.00 H new ATOM 284 N CYS A 25 2.569 -5.549 -1.879 1.00 0.00 N ATOM 285 CA CYS A 25 1.752 -4.919 -2.918 1.00 0.00 C ATOM 286 C CYS A 25 1.240 -5.956 -3.915 1.00 0.00 C ATOM 287 O CYS A 25 2.008 -6.801 -4.383 1.00 0.00 O ATOM 288 CB CYS A 25 2.577 -3.863 -3.653 1.00 0.00 C ATOM 289 SG CYS A 25 1.621 -2.830 -4.813 1.00 0.00 S ATOM 0 H CYS A 25 3.485 -5.859 -2.203 1.00 0.00 H new ATOM 0 HA CYS A 25 0.893 -4.448 -2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.053 -3.215 -2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.375 -4.362 -4.203 1.00 0.00 H new ATOM 294 N ILE A 26 -0.061 -5.886 -4.232 1.00 0.00 N ATOM 295 CA ILE A 26 -0.679 -6.810 -5.177 1.00 0.00 C ATOM 296 C ILE A 26 -0.723 -6.217 -6.591 1.00 0.00 C ATOM 297 O ILE A 26 -0.022 -6.688 -7.490 1.00 0.00 O ATOM 298 CB ILE A 26 -2.106 -7.258 -4.730 1.00 0.00 C ATOM 299 CG1 ILE A 26 -2.995 -6.086 -4.271 1.00 0.00 C ATOM 300 CG2 ILE A 26 -2.007 -8.292 -3.629 1.00 0.00 C ATOM 301 CD1 ILE A 26 -4.195 -5.856 -5.167 1.00 0.00 C ATOM 0 H ILE A 26 -0.702 -5.195 -3.843 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.049 -7.699 -5.192 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.585 -7.691 -5.608 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.340 -6.278 -3.255 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.396 -5.176 -4.238 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.008 -8.597 -3.325 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.458 -9.160 -3.994 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.483 -7.864 -2.774 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.778 -5.017 -4.787 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.856 -5.633 -6.179 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.816 -6.752 -5.181 1.00 0.00 H new ATOM 313 N TRP A 27 -1.557 -5.175 -6.770 1.00 0.00 N ATOM 314 CA TRP A 27 -1.737 -4.468 -8.059 1.00 0.00 C ATOM 315 C TRP A 27 -2.287 -5.401 -9.156 1.00 0.00 C ATOM 316 O TRP A 27 -2.173 -5.118 -10.356 1.00 0.00 O ATOM 317 CB TRP A 27 -0.420 -3.785 -8.513 1.00 0.00 C ATOM 318 CG TRP A 27 -0.579 -2.636 -9.494 1.00 0.00 C ATOM 319 CD1 TRP A 27 -1.734 -2.184 -10.088 1.00 0.00 C ATOM 320 CD2 TRP A 27 0.475 -1.796 -9.999 1.00 0.00 C ATOM 321 NE1 TRP A 27 -1.459 -1.123 -10.915 1.00 0.00 N ATOM 322 CE2 TRP A 27 -0.115 -0.866 -10.879 1.00 0.00 C ATOM 323 CE3 TRP A 27 1.860 -1.736 -9.790 1.00 0.00 C ATOM 324 CZ2 TRP A 27 0.629 0.104 -11.546 1.00 0.00 C ATOM 325 CZ3 TRP A 27 2.594 -0.772 -10.454 1.00 0.00 C ATOM 326 CH2 TRP A 27 1.978 0.137 -11.322 1.00 0.00 C ATOM 0 H TRP A 27 -2.132 -4.794 -6.018 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.481 -3.689 -7.896 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.099 -3.415 -7.629 1.00 0.00 H new ATOM 0 HB3 TRP A 27 0.222 -4.540 -8.967 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -2.716 -2.603 -9.927 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -2.146 -0.609 -11.467 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.345 -2.432 -9.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 0.157 0.806 -12.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.662 -0.719 -10.301 1.00 0.00 H new ATOM 0 HH2 TRP A 27 2.580 0.879 -11.825 1.00 0.00 H new ATOM 337 N GLN A 28 -2.903 -6.501 -8.720 1.00 0.00 N ATOM 338 CA GLN A 28 -3.505 -7.479 -9.631 1.00 0.00 C ATOM 339 C GLN A 28 -4.997 -7.192 -9.780 1.00 0.00 C ATOM 340 O GLN A 28 -5.761 -7.983 -10.345 1.00 0.00 O ATOM 341 CB GLN A 28 -3.267 -8.910 -9.127 1.00 0.00 C ATOM 342 CG GLN A 28 -1.832 -9.391 -9.293 1.00 0.00 C ATOM 343 CD GLN A 28 -1.635 -10.814 -8.810 1.00 0.00 C ATOM 344 OE1 GLN A 28 -1.322 -11.048 -7.643 1.00 0.00 O ATOM 345 NE2 GLN A 28 -1.816 -11.775 -9.709 1.00 0.00 N ATOM 0 H GLN A 28 -2.999 -6.739 -7.733 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.032 -7.391 -10.609 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.538 -8.963 -8.073 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.932 -9.589 -9.662 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.550 -9.326 -10.344 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.165 -8.728 -8.742 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.075 -11.536 -10.666 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.696 -12.752 -9.442 1.00 0.00 H new ATOM 354 N LEU A 29 -5.376 -6.021 -9.271 1.00 0.00 N ATOM 355 CA LEU A 29 -6.751 -5.528 -9.299 1.00 0.00 C ATOM 356 C LEU A 29 -6.759 -4.004 -9.399 1.00 0.00 C ATOM 357 O LEU A 29 -7.446 -3.439 -10.256 1.00 0.00 O ATOM 358 CB LEU A 29 -7.533 -5.982 -8.050 1.00 0.00 C ATOM 359 CG LEU A 29 -7.815 -7.486 -7.952 1.00 0.00 C ATOM 360 CD1 LEU A 29 -7.924 -7.911 -6.496 1.00 0.00 C ATOM 361 CD2 LEU A 29 -9.091 -7.850 -8.704 1.00 0.00 C ATOM 0 H LEU A 29 -4.725 -5.378 -8.820 1.00 0.00 H new ATOM 0 HA LEU A 29 -7.243 -5.948 -10.176 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.976 -5.677 -7.164 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -8.484 -5.450 -8.027 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.982 -8.018 -8.412 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.124 -8.981 -6.443 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.988 -7.691 -5.982 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.738 -7.366 -6.018 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.270 -8.922 -8.620 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.933 -7.307 -8.275 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.983 -7.582 -9.755 1.00 0.00 H new ATOM 373 N THR A 30 -5.991 -3.346 -8.513 1.00 0.00 N ATOM 374 CA THR A 30 -5.902 -1.891 -8.491 1.00 0.00 C ATOM 375 C THR A 30 -4.519 -1.384 -8.069 1.00 0.00 C ATOM 376 O THR A 30 -3.864 -0.690 -8.847 1.00 0.00 O ATOM 377 CB THR A 30 -6.969 -1.274 -7.563 1.00 0.00 C ATOM 378 OG1 THR A 30 -7.431 -2.239 -6.607 1.00 0.00 O ATOM 379 CG2 THR A 30 -8.145 -0.741 -8.365 1.00 0.00 C ATOM 0 H THR A 30 -5.424 -3.809 -7.803 1.00 0.00 H new ATOM 0 HA THR A 30 -6.081 -1.573 -9.518 1.00 0.00 H new ATOM 0 HB THR A 30 -6.504 -0.444 -7.031 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.106 -1.828 -6.027 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.883 -0.311 -7.687 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.796 0.027 -9.056 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.600 -1.556 -8.928 1.00 0.00 H new ATOM 387 N ASP A 31 -4.095 -1.733 -6.829 1.00 0.00 N ATOM 388 CA ASP A 31 -2.798 -1.309 -6.220 1.00 0.00 C ATOM 389 C ASP A 31 -2.904 -1.332 -4.682 1.00 0.00 C ATOM 390 O ASP A 31 -2.331 -0.479 -3.990 1.00 0.00 O ATOM 391 CB ASP A 31 -2.332 0.105 -6.689 1.00 0.00 C ATOM 392 CG ASP A 31 -3.352 1.210 -6.436 1.00 0.00 C ATOM 393 OD1 ASP A 31 -3.355 1.772 -5.321 1.00 0.00 O ATOM 394 OD2 ASP A 31 -4.142 1.511 -7.355 1.00 0.00 O ATOM 0 H ASP A 31 -4.649 -2.326 -6.210 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.048 -2.023 -6.560 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.403 0.358 -6.178 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.109 0.068 -7.755 1.00 0.00 H new ATOM 399 N ARG A 32 -3.622 -2.331 -4.152 1.00 0.00 N ATOM 400 CA ARG A 32 -3.831 -2.462 -2.698 1.00 0.00 C ATOM 401 C ARG A 32 -2.633 -3.117 -2.008 1.00 0.00 C ATOM 402 O ARG A 32 -1.852 -3.829 -2.645 1.00 0.00 O ATOM 403 CB ARG A 32 -5.105 -3.266 -2.402 1.00 0.00 C ATOM 404 CG ARG A 32 -6.393 -2.564 -2.811 1.00 0.00 C ATOM 405 CD ARG A 32 -7.613 -3.421 -2.512 1.00 0.00 C ATOM 406 NE ARG A 32 -8.860 -2.766 -2.924 1.00 0.00 N ATOM 407 CZ ARG A 32 -10.083 -3.300 -2.792 1.00 0.00 C ATOM 408 NH1 ARG A 32 -10.254 -4.508 -2.259 1.00 0.00 N ATOM 409 NH2 ARG A 32 -11.143 -2.616 -3.201 1.00 0.00 N ATOM 0 H ARG A 32 -4.069 -3.062 -4.706 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.942 -1.454 -2.298 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -5.046 -4.224 -2.919 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.145 -3.483 -1.334 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.475 -1.615 -2.282 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.361 -2.334 -3.876 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.519 -4.377 -3.026 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.652 -3.636 -1.444 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.792 -1.838 -3.341 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.446 -5.045 -1.942 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.193 -4.897 -2.167 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.025 -1.690 -3.613 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.076 -3.016 -3.104 1.00 0.00 H new ATOM 423 N CYS A 33 -2.494 -2.853 -0.704 1.00 0.00 N ATOM 424 CA CYS A 33 -1.406 -3.413 0.091 1.00 0.00 C ATOM 425 C CYS A 33 -1.965 -4.344 1.168 1.00 0.00 C ATOM 426 O CYS A 33 -2.707 -3.907 2.056 1.00 0.00 O ATOM 427 CB CYS A 33 -0.583 -2.285 0.722 1.00 0.00 C ATOM 428 SG CYS A 33 1.098 -2.777 1.221 1.00 0.00 S ATOM 0 H CYS A 33 -3.128 -2.251 -0.178 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.753 -3.995 -0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.513 -1.461 0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.114 -1.908 1.596 1.00 0.00 H new ATOM 433 N VAL A 34 -1.612 -5.629 1.070 1.00 0.00 N ATOM 434 CA VAL A 34 -2.084 -6.645 2.023 1.00 0.00 C ATOM 435 C VAL A 34 -0.901 -7.280 2.763 1.00 0.00 C ATOM 436 O VAL A 34 0.256 -7.077 2.385 1.00 0.00 O ATOM 437 CB VAL A 34 -2.922 -7.771 1.338 1.00 0.00 C ATOM 438 CG1 VAL A 34 -4.020 -8.270 2.271 1.00 0.00 C ATOM 439 CG2 VAL A 34 -3.530 -7.318 0.012 1.00 0.00 C ATOM 0 H VAL A 34 -1.000 -5.994 0.340 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.733 -6.126 2.728 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.234 -8.588 1.122 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.591 -9.054 1.774 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.571 -8.669 3.180 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.684 -7.444 2.527 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.103 -8.136 -0.424 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.188 -6.467 0.186 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.734 -7.027 -0.673 1.00 0.00 H new ATOM 449 N GLY A 35 -1.208 -8.051 3.812 1.00 0.00 N ATOM 450 CA GLY A 35 -0.176 -8.709 4.599 1.00 0.00 C ATOM 451 C GLY A 35 -0.346 -8.479 6.088 1.00 0.00 C ATOM 452 O GLY A 35 -1.474 -8.436 6.587 1.00 0.00 O ATOM 0 H GLY A 35 -2.161 -8.230 4.130 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.196 -9.780 4.395 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.802 -8.343 4.288 1.00 0.00 H new ATOM 456 N ASN A 36 0.782 -8.333 6.793 1.00 0.00 N ATOM 457 CA ASN A 36 0.783 -8.105 8.239 1.00 0.00 C ATOM 458 C ASN A 36 1.846 -7.062 8.609 1.00 0.00 C ATOM 459 O ASN A 36 2.992 -7.400 8.935 1.00 0.00 O ATOM 460 CB ASN A 36 1.017 -9.429 8.992 1.00 0.00 C ATOM 461 CG ASN A 36 0.481 -9.401 10.413 1.00 0.00 C ATOM 462 OD1 ASN A 36 -0.673 -9.748 10.661 1.00 0.00 O ATOM 463 ND2 ASN A 36 1.323 -8.987 11.354 1.00 0.00 N ATOM 0 H ASN A 36 1.713 -8.370 6.379 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.191 -7.718 8.537 1.00 0.00 H new ATOM 0 HB2 ASN A 36 0.540 -10.242 8.445 1.00 0.00 H new ATOM 0 HB3 ASN A 36 2.085 -9.644 9.016 1.00 0.00 H new ATOM 0 HD21 ASN A 36 1.021 -8.948 12.327 1.00 0.00 H new ATOM 0 HD22 ASN A 36 2.272 -8.709 11.103 1.00 0.00 H new ATOM 470 N CYS A 37 1.452 -5.789 8.527 1.00 0.00 N ATOM 471 CA CYS A 37 2.339 -4.675 8.851 1.00 0.00 C ATOM 472 C CYS A 37 1.743 -3.810 9.959 1.00 0.00 C ATOM 473 O CYS A 37 0.622 -3.288 9.769 1.00 0.00 O ATOM 474 CB CYS A 37 2.618 -3.828 7.604 1.00 0.00 C ATOM 475 SG CYS A 37 1.131 -3.108 6.836 1.00 0.00 S ATOM 476 OXT CYS A 37 2.402 -3.661 11.009 1.00 0.00 O ATOM 0 H CYS A 37 0.516 -5.505 8.236 1.00 0.00 H new ATOM 0 HA CYS A 37 3.282 -5.087 9.209 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.300 -3.021 7.873 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.130 -4.446 6.867 1.00 0.00 H new TER 481 CYS A 37