USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 THR OG1 : rot 132:sc= 1.11 USER MOD Set 1.2: A 23 THR OG1 : rot 39:sc= 0.958 USER MOD Single : A 1 CYS N :NH3+ 162:sc= 0.185 (180deg=0.0437) USER MOD Single : A 4 THR OG1 : rot -64:sc= 0.0227 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc=-0.00129 X(o=-0.0013,f=-0.0013) USER MOD Single : A 12 THR OG1 : rot 78:sc= 1.19 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.354 2.182 4.725 1.00 0.00 N ATOM 2 CA CYS A 1 2.358 3.193 4.391 1.00 0.00 C ATOM 3 C CYS A 1 1.085 2.965 5.199 1.00 0.00 C ATOM 4 O CYS A 1 0.470 3.910 5.688 1.00 0.00 O ATOM 5 CB CYS A 1 2.057 3.175 2.890 1.00 0.00 C ATOM 6 SG CYS A 1 3.524 3.454 1.843 1.00 0.00 S ATOM 0 H3 CYS A 1 4.079 2.149 3.980 1.00 0.00 H new ATOM 0 HA CYS A 1 2.758 4.175 4.645 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.613 2.214 2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.313 3.940 2.669 1.00 0.00 H new ATOM 11 N GLY A 2 0.710 1.694 5.342 1.00 0.00 N ATOM 12 CA GLY A 2 -0.477 1.335 6.102 1.00 0.00 C ATOM 13 C GLY A 2 -1.742 1.948 5.535 1.00 0.00 C ATOM 14 O GLY A 2 -2.627 2.363 6.279 1.00 0.00 O ATOM 0 H GLY A 2 1.212 0.902 4.941 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.579 0.250 6.117 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.353 1.658 7.136 1.00 0.00 H new ATOM 18 N GLU A 3 -1.825 2.004 4.216 1.00 0.00 N ATOM 19 CA GLU A 3 -2.983 2.572 3.550 1.00 0.00 C ATOM 20 C GLU A 3 -3.685 1.525 2.697 1.00 0.00 C ATOM 21 O GLU A 3 -3.058 0.580 2.212 1.00 0.00 O ATOM 22 CB GLU A 3 -2.571 3.756 2.680 1.00 0.00 C ATOM 23 CG GLU A 3 -1.532 3.397 1.635 1.00 0.00 C ATOM 24 CD GLU A 3 -1.393 4.461 0.573 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.393 4.754 -0.105 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.284 4.998 0.411 1.00 0.00 O ATOM 0 H GLU A 3 -1.101 1.661 3.584 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.676 2.918 4.317 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.454 4.157 2.182 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.177 4.547 3.318 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.569 3.245 2.122 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.804 2.452 1.165 1.00 0.00 H new ATOM 33 N THR A 4 -4.981 1.699 2.522 1.00 0.00 N ATOM 34 CA THR A 4 -5.777 0.783 1.730 1.00 0.00 C ATOM 35 C THR A 4 -5.953 1.301 0.304 1.00 0.00 C ATOM 36 O THR A 4 -6.545 2.360 0.086 1.00 0.00 O ATOM 37 CB THR A 4 -7.162 0.572 2.383 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.011 -0.142 3.615 1.00 0.00 O ATOM 39 CG2 THR A 4 -8.117 -0.183 1.465 1.00 0.00 C ATOM 0 H THR A 4 -5.509 2.475 2.922 1.00 0.00 H new ATOM 0 HA THR A 4 -5.250 -0.170 1.690 1.00 0.00 H new ATOM 0 HB THR A 4 -7.592 1.556 2.571 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.660 -1.039 3.433 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.078 -0.309 1.964 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.258 0.381 0.543 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.699 -1.162 1.231 1.00 0.00 H new ATOM 47 N CYS A 5 -5.466 0.540 -0.665 1.00 0.00 N ATOM 48 CA CYS A 5 -5.595 0.915 -2.065 1.00 0.00 C ATOM 49 C CYS A 5 -6.903 0.377 -2.621 1.00 0.00 C ATOM 50 O CYS A 5 -6.918 -0.433 -3.545 1.00 0.00 O ATOM 51 CB CYS A 5 -4.410 0.403 -2.886 1.00 0.00 C ATOM 52 SG CYS A 5 -4.027 -1.364 -2.643 1.00 0.00 S ATOM 0 H CYS A 5 -4.978 -0.341 -0.507 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.598 2.003 -2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.615 0.575 -3.943 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.528 0.991 -2.633 1.00 0.00 H new ATOM 57 N PHE A 6 -8.002 0.833 -2.031 1.00 0.00 N ATOM 58 CA PHE A 6 -9.335 0.409 -2.438 1.00 0.00 C ATOM 59 C PHE A 6 -9.529 0.638 -3.933 1.00 0.00 C ATOM 60 O PHE A 6 -10.083 -0.206 -4.635 1.00 0.00 O ATOM 61 CB PHE A 6 -10.394 1.175 -1.642 1.00 0.00 C ATOM 62 CG PHE A 6 -11.758 0.545 -1.683 1.00 0.00 C ATOM 63 CD1 PHE A 6 -11.939 -0.767 -1.274 1.00 0.00 C ATOM 64 CD2 PHE A 6 -12.856 1.261 -2.129 1.00 0.00 C ATOM 65 CE1 PHE A 6 -13.190 -1.352 -1.308 1.00 0.00 C ATOM 66 CE2 PHE A 6 -14.110 0.681 -2.166 1.00 0.00 C ATOM 67 CZ PHE A 6 -14.278 -0.626 -1.754 1.00 0.00 C ATOM 0 H PHE A 6 -7.994 1.503 -1.262 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.443 -0.656 -2.233 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.070 1.251 -0.604 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.462 2.191 -2.030 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.092 -1.339 -0.925 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.731 2.284 -2.452 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.318 -2.375 -0.987 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.958 1.250 -2.517 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.258 -1.080 -1.780 1.00 0.00 H new ATOM 77 N GLY A 7 -9.048 1.781 -4.413 1.00 0.00 N ATOM 78 CA GLY A 7 -9.160 2.103 -5.821 1.00 0.00 C ATOM 79 C GLY A 7 -7.949 1.654 -6.621 1.00 0.00 C ATOM 80 O GLY A 7 -7.678 2.188 -7.694 1.00 0.00 O ATOM 0 H GLY A 7 -8.581 2.491 -3.848 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.055 1.632 -6.228 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.287 3.180 -5.935 1.00 0.00 H new ATOM 84 N GLY A 8 -7.221 0.670 -6.102 1.00 0.00 N ATOM 85 CA GLY A 8 -6.047 0.155 -6.791 1.00 0.00 C ATOM 86 C GLY A 8 -4.815 1.035 -6.638 1.00 0.00 C ATOM 87 O GLY A 8 -3.701 0.533 -6.518 1.00 0.00 O ATOM 0 H GLY A 8 -7.423 0.216 -5.211 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.821 -0.841 -6.411 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.277 0.047 -7.851 1.00 0.00 H new ATOM 91 N THR A 9 -5.006 2.342 -6.659 1.00 0.00 N ATOM 92 CA THR A 9 -3.895 3.273 -6.535 1.00 0.00 C ATOM 93 C THR A 9 -3.617 3.621 -5.074 1.00 0.00 C ATOM 94 O THR A 9 -4.536 3.687 -4.255 1.00 0.00 O ATOM 95 CB THR A 9 -4.179 4.567 -7.314 1.00 0.00 C ATOM 96 OG1 THR A 9 -4.925 4.262 -8.499 1.00 0.00 O ATOM 97 CG2 THR A 9 -2.883 5.269 -7.699 1.00 0.00 C ATOM 0 H THR A 9 -5.919 2.784 -6.761 1.00 0.00 H new ATOM 0 HA THR A 9 -3.017 2.780 -6.953 1.00 0.00 H new ATOM 0 HB THR A 9 -4.756 5.233 -6.672 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.106 5.089 -8.993 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.113 6.181 -8.249 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.323 5.520 -6.798 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.284 4.609 -8.326 1.00 0.00 H new ATOM 105 N CYS A 10 -2.350 3.859 -4.770 1.00 0.00 N ATOM 106 CA CYS A 10 -1.926 4.228 -3.426 1.00 0.00 C ATOM 107 C CYS A 10 -1.615 5.720 -3.385 1.00 0.00 C ATOM 108 O CYS A 10 -1.291 6.319 -4.414 1.00 0.00 O ATOM 109 CB CYS A 10 -0.694 3.423 -2.995 1.00 0.00 C ATOM 110 SG CYS A 10 -0.929 1.612 -3.054 1.00 0.00 S ATOM 0 H CYS A 10 -1.588 3.802 -5.445 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.735 4.002 -2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.145 3.691 -3.637 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.422 3.711 -1.979 1.00 0.00 H new ATOM 115 N ASN A 11 -1.720 6.308 -2.209 1.00 0.00 N ATOM 116 CA ASN A 11 -1.458 7.729 -2.028 1.00 0.00 C ATOM 117 C ASN A 11 0.022 7.968 -1.753 1.00 0.00 C ATOM 118 O ASN A 11 0.557 9.041 -2.035 1.00 0.00 O ATOM 119 CB ASN A 11 -2.302 8.270 -0.867 1.00 0.00 C ATOM 120 CG ASN A 11 -2.065 9.745 -0.597 1.00 0.00 C ATOM 121 OD1 ASN A 11 -2.365 10.601 -1.426 1.00 0.00 O ATOM 122 ND2 ASN A 11 -1.524 10.051 0.573 1.00 0.00 N ATOM 0 H ASN A 11 -1.988 5.820 -1.354 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.729 8.254 -2.944 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.358 8.112 -1.088 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.077 7.701 0.035 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.343 11.026 0.812 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.289 9.312 1.235 1.00 0.00 H new ATOM 129 N THR A 12 0.681 6.966 -1.193 1.00 0.00 N ATOM 130 CA THR A 12 2.089 7.077 -0.868 1.00 0.00 C ATOM 131 C THR A 12 2.955 6.352 -1.898 1.00 0.00 C ATOM 132 O THR A 12 2.824 5.140 -2.101 1.00 0.00 O ATOM 133 CB THR A 12 2.366 6.487 0.523 1.00 0.00 C ATOM 134 OG1 THR A 12 1.325 6.871 1.428 1.00 0.00 O ATOM 135 CG2 THR A 12 3.708 6.957 1.055 1.00 0.00 C ATOM 0 H THR A 12 0.261 6.068 -0.955 1.00 0.00 H new ATOM 0 HA THR A 12 2.344 8.137 -0.876 1.00 0.00 H new ATOM 0 HB THR A 12 2.392 5.401 0.436 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.531 6.320 1.266 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.880 6.525 2.041 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.500 6.639 0.377 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.709 8.044 1.130 1.00 0.00 H new ATOM 143 N PRO A 13 3.859 7.091 -2.562 1.00 0.00 N ATOM 144 CA PRO A 13 4.758 6.531 -3.569 1.00 0.00 C ATOM 145 C PRO A 13 5.745 5.543 -2.961 1.00 0.00 C ATOM 146 O PRO A 13 6.250 5.749 -1.857 1.00 0.00 O ATOM 147 CB PRO A 13 5.498 7.753 -4.132 1.00 0.00 C ATOM 148 CG PRO A 13 4.717 8.937 -3.673 1.00 0.00 C ATOM 149 CD PRO A 13 4.077 8.532 -2.378 1.00 0.00 C ATOM 0 HA PRO A 13 4.215 5.971 -4.330 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.524 7.794 -3.766 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.549 7.714 -5.220 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.365 9.802 -3.534 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.964 9.218 -4.410 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.724 8.738 -1.525 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.142 9.064 -2.205 1.00 0.00 H new ATOM 157 N GLY A 14 6.005 4.464 -3.679 1.00 0.00 N ATOM 158 CA GLY A 14 6.914 3.457 -3.192 1.00 0.00 C ATOM 159 C GLY A 14 6.179 2.227 -2.713 1.00 0.00 C ATOM 160 O GLY A 14 6.701 1.117 -2.777 1.00 0.00 O ATOM 0 H GLY A 14 5.600 4.269 -4.594 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.609 3.180 -3.985 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.508 3.867 -2.375 1.00 0.00 H new ATOM 164 N CYS A 15 4.955 2.419 -2.247 1.00 0.00 N ATOM 165 CA CYS A 15 4.152 1.306 -1.772 1.00 0.00 C ATOM 166 C CYS A 15 3.375 0.682 -2.918 1.00 0.00 C ATOM 167 O CYS A 15 2.726 1.374 -3.701 1.00 0.00 O ATOM 168 CB CYS A 15 3.194 1.750 -0.662 1.00 0.00 C ATOM 169 SG CYS A 15 3.900 1.641 1.019 1.00 0.00 S ATOM 0 H CYS A 15 4.499 3.330 -2.188 1.00 0.00 H new ATOM 0 HA CYS A 15 4.829 0.558 -1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.889 2.779 -0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.294 1.137 -0.707 1.00 0.00 H new ATOM 174 N SER A 16 3.448 -0.634 -3.004 1.00 0.00 N ATOM 175 CA SER A 16 2.758 -1.381 -4.034 1.00 0.00 C ATOM 176 C SER A 16 1.390 -1.790 -3.521 1.00 0.00 C ATOM 177 O SER A 16 1.244 -2.141 -2.349 1.00 0.00 O ATOM 178 CB SER A 16 3.580 -2.610 -4.420 1.00 0.00 C ATOM 179 OG SER A 16 4.924 -2.246 -4.692 1.00 0.00 O ATOM 0 H SER A 16 3.988 -1.213 -2.361 1.00 0.00 H new ATOM 0 HA SER A 16 2.632 -0.760 -4.921 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.552 -3.341 -3.612 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.142 -3.087 -5.297 1.00 0.00 H new ATOM 0 HG SER A 16 5.436 -3.045 -4.936 1.00 0.00 H new ATOM 185 N CYS A 17 0.386 -1.727 -4.375 1.00 0.00 N ATOM 186 CA CYS A 17 -0.955 -2.082 -3.959 1.00 0.00 C ATOM 187 C CYS A 17 -1.123 -3.583 -3.840 1.00 0.00 C ATOM 188 O CYS A 17 -1.156 -4.310 -4.833 1.00 0.00 O ATOM 189 CB CYS A 17 -2.002 -1.526 -4.915 1.00 0.00 C ATOM 190 SG CYS A 17 -3.713 -2.042 -4.531 1.00 0.00 S ATOM 0 H CYS A 17 0.472 -1.437 -5.349 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.105 -1.635 -2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.950 -0.437 -4.900 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.757 -1.843 -5.929 1.00 0.00 H new ATOM 195 N THR A 18 -1.275 -4.017 -2.615 1.00 0.00 N ATOM 196 CA THR A 18 -1.504 -5.406 -2.301 1.00 0.00 C ATOM 197 C THR A 18 -2.900 -5.484 -1.715 1.00 0.00 C ATOM 198 O THR A 18 -3.074 -5.733 -0.523 1.00 0.00 O ATOM 199 CB THR A 18 -0.460 -5.947 -1.303 1.00 0.00 C ATOM 200 OG1 THR A 18 0.858 -5.565 -1.723 1.00 0.00 O ATOM 201 CG2 THR A 18 -0.536 -7.466 -1.204 1.00 0.00 C ATOM 0 H THR A 18 -1.243 -3.409 -1.797 1.00 0.00 H new ATOM 0 HA THR A 18 -1.411 -6.021 -3.196 1.00 0.00 H new ATOM 0 HB THR A 18 -0.675 -5.522 -0.323 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.349 -5.192 -0.961 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.210 -7.822 -0.494 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.529 -7.759 -0.864 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.344 -7.905 -2.183 1.00 0.00 H new ATOM 209 N TRP A 19 -3.873 -5.171 -2.579 1.00 0.00 N ATOM 210 CA TRP A 19 -5.293 -5.104 -2.229 1.00 0.00 C ATOM 211 C TRP A 19 -5.659 -6.043 -1.080 1.00 0.00 C ATOM 212 O TRP A 19 -5.380 -7.240 -1.126 1.00 0.00 O ATOM 213 CB TRP A 19 -6.150 -5.429 -3.456 1.00 0.00 C ATOM 214 CG TRP A 19 -7.424 -4.636 -3.524 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.662 -3.534 -4.292 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.621 -4.869 -2.774 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.942 -3.078 -4.079 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.548 -3.880 -3.149 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.999 -5.822 -1.827 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.830 -3.819 -2.607 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -10.266 -5.759 -1.286 1.00 0.00 C ATOM 222 CH2 TRP A 19 -11.170 -4.764 -1.677 1.00 0.00 C ATOM 0 H TRP A 19 -3.690 -4.954 -3.559 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.492 -4.087 -1.893 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.566 -5.242 -4.357 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.393 -6.492 -3.449 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.950 -3.085 -4.968 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.370 -2.274 -4.538 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.310 -6.596 -1.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.530 -3.054 -2.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.566 -6.489 -0.549 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.156 -4.742 -1.236 1.00 0.00 H new ATOM 233 N PRO A 20 -6.280 -5.497 -0.021 1.00 0.00 N ATOM 234 CA PRO A 20 -6.633 -4.085 0.078 1.00 0.00 C ATOM 235 C PRO A 20 -5.639 -3.247 0.887 1.00 0.00 C ATOM 236 O PRO A 20 -6.051 -2.360 1.630 1.00 0.00 O ATOM 237 CB PRO A 20 -7.957 -4.169 0.831 1.00 0.00 C ATOM 238 CG PRO A 20 -7.798 -5.338 1.757 1.00 0.00 C ATOM 239 CD PRO A 20 -6.715 -6.225 1.178 1.00 0.00 C ATOM 0 HA PRO A 20 -6.657 -3.599 -0.897 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.157 -3.251 1.384 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.792 -4.317 0.147 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.526 -5.002 2.757 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.736 -5.886 1.849 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.894 -6.367 1.881 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.097 -7.215 0.930 1.00 0.00 H new ATOM 247 N ILE A 21 -4.344 -3.515 0.771 1.00 0.00 N ATOM 248 CA ILE A 21 -3.364 -2.759 1.539 1.00 0.00 C ATOM 249 C ILE A 21 -2.074 -2.507 0.754 1.00 0.00 C ATOM 250 O ILE A 21 -1.512 -3.406 0.138 1.00 0.00 O ATOM 251 CB ILE A 21 -3.041 -3.467 2.886 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.680 -4.945 2.674 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.221 -3.358 3.845 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.193 -5.215 2.607 1.00 0.00 C ATOM 0 H ILE A 21 -3.954 -4.236 0.164 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.816 -1.789 1.748 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.177 -2.963 3.320 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.109 -5.532 3.486 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.143 -5.292 1.750 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.976 -3.859 4.782 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.435 -2.307 4.041 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.097 -3.830 3.399 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.023 -6.281 2.456 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.759 -4.657 1.777 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.724 -4.902 3.540 1.00 0.00 H new ATOM 266 N CYS A 22 -1.609 -1.269 0.784 1.00 0.00 N ATOM 267 CA CYS A 22 -0.378 -0.895 0.092 1.00 0.00 C ATOM 268 C CYS A 22 0.836 -1.232 0.948 1.00 0.00 C ATOM 269 O CYS A 22 0.865 -0.952 2.150 1.00 0.00 O ATOM 270 CB CYS A 22 -0.361 0.595 -0.246 1.00 0.00 C ATOM 271 SG CYS A 22 -1.764 1.156 -1.257 1.00 0.00 S ATOM 0 H CYS A 22 -2.063 -0.502 1.280 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.339 -1.463 -0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.348 1.165 0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.565 0.824 -0.773 1.00 0.00 H new ATOM 276 N THR A 23 1.828 -1.832 0.324 1.00 0.00 N ATOM 277 CA THR A 23 3.053 -2.223 1.005 1.00 0.00 C ATOM 278 C THR A 23 4.277 -1.926 0.144 1.00 0.00 C ATOM 279 O THR A 23 4.329 -2.301 -1.025 1.00 0.00 O ATOM 280 CB THR A 23 3.033 -3.728 1.346 1.00 0.00 C ATOM 281 OG1 THR A 23 2.497 -4.471 0.243 1.00 0.00 O ATOM 282 CG2 THR A 23 2.208 -4.003 2.592 1.00 0.00 C ATOM 0 H THR A 23 1.812 -2.064 -0.669 1.00 0.00 H new ATOM 0 HA THR A 23 3.113 -1.642 1.926 1.00 0.00 H new ATOM 0 HB THR A 23 4.059 -4.041 1.539 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.817 -4.084 -0.599 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.215 -5.072 2.804 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.634 -3.463 3.437 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.182 -3.672 2.430 1.00 0.00 H new ATOM 290 N ARG A 24 5.272 -1.270 0.723 1.00 0.00 N ATOM 291 CA ARG A 24 6.489 -0.962 0.001 1.00 0.00 C ATOM 292 C ARG A 24 7.531 -2.007 0.337 1.00 0.00 C ATOM 293 O ARG A 24 7.769 -2.278 1.512 1.00 0.00 O ATOM 294 CB ARG A 24 7.005 0.435 0.346 1.00 0.00 C ATOM 295 CG ARG A 24 7.329 0.647 1.815 1.00 0.00 C ATOM 296 CD ARG A 24 8.379 1.730 1.984 1.00 0.00 C ATOM 297 NE ARG A 24 9.639 1.353 1.345 1.00 0.00 N ATOM 298 CZ ARG A 24 10.685 2.159 1.194 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.637 3.418 1.623 1.00 0.00 N ATOM 300 NH2 ARG A 24 11.778 1.692 0.606 1.00 0.00 N ATOM 0 H ARG A 24 5.257 -0.943 1.689 1.00 0.00 H new ATOM 0 HA ARG A 24 6.279 -0.974 -1.069 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.902 0.632 -0.242 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.258 1.169 0.043 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.424 0.924 2.355 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.688 -0.285 2.251 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.015 2.663 1.553 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.548 1.914 3.045 1.00 0.00 H new ATOM 0 HE ARG A 24 9.721 0.401 0.989 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.792 3.772 2.072 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.445 4.029 1.503 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.807 0.727 0.277 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.589 2.298 0.483 1.00 0.00 H new ATOM 314 N ASP A 25 8.122 -2.608 -0.688 1.00 0.00 N ATOM 315 CA ASP A 25 9.126 -3.656 -0.497 1.00 0.00 C ATOM 316 C ASP A 25 8.517 -4.806 0.303 1.00 0.00 C ATOM 317 O ASP A 25 9.209 -5.525 1.020 1.00 0.00 O ATOM 318 CB ASP A 25 10.364 -3.108 0.231 1.00 0.00 C ATOM 319 CG ASP A 25 10.928 -1.859 -0.419 1.00 0.00 C ATOM 320 OD1 ASP A 25 11.376 -1.935 -1.578 1.00 0.00 O ATOM 321 OD2 ASP A 25 10.907 -0.789 0.232 1.00 0.00 O ATOM 0 H ASP A 25 7.925 -2.389 -1.665 1.00 0.00 H new ATOM 0 HA ASP A 25 9.441 -4.017 -1.476 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.102 -2.886 1.265 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.135 -3.878 0.256 1.00 0.00 H new ATOM 326 N GLY A 26 7.197 -4.952 0.181 1.00 0.00 N ATOM 327 CA GLY A 26 6.481 -5.987 0.899 1.00 0.00 C ATOM 328 C GLY A 26 6.266 -5.634 2.362 1.00 0.00 C ATOM 329 O GLY A 26 5.804 -6.462 3.145 1.00 0.00 O ATOM 0 H GLY A 26 6.610 -4.363 -0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.515 -6.154 0.423 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.036 -6.923 0.831 1.00 0.00 H new ATOM 333 N LEU A 27 6.601 -4.403 2.733 1.00 0.00 N ATOM 334 CA LEU A 27 6.449 -3.948 4.107 1.00 0.00 C ATOM 335 C LEU A 27 5.322 -2.926 4.231 1.00 0.00 C ATOM 336 O LEU A 27 5.245 -1.961 3.460 1.00 0.00 O ATOM 337 CB LEU A 27 7.761 -3.337 4.610 1.00 0.00 C ATOM 338 CG LEU A 27 8.963 -4.285 4.616 1.00 0.00 C ATOM 339 CD1 LEU A 27 10.219 -3.545 5.047 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.703 -5.472 5.531 1.00 0.00 C ATOM 0 H LEU A 27 6.981 -3.701 2.098 1.00 0.00 H new ATOM 0 HA LEU A 27 6.194 -4.813 4.719 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.003 -2.474 3.989 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.606 -2.967 5.623 1.00 0.00 H new ATOM 0 HG LEU A 27 9.112 -4.659 3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.065 -4.233 5.046 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.416 -2.727 4.354 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.079 -3.144 6.051 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.568 -6.135 5.522 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.528 -5.117 6.547 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.826 -6.016 5.181 1.00 0.00 H new ATOM 352 N PRO A 28 4.431 -3.121 5.213 1.00 0.00 N ATOM 353 CA PRO A 28 3.300 -2.230 5.470 1.00 0.00 C ATOM 354 C PRO A 28 3.731 -0.953 6.186 1.00 0.00 C ATOM 355 O PRO A 28 3.363 -0.719 7.333 1.00 0.00 O ATOM 356 CB PRO A 28 2.366 -3.062 6.367 1.00 0.00 C ATOM 357 CG PRO A 28 2.995 -4.417 6.478 1.00 0.00 C ATOM 358 CD PRO A 28 4.452 -4.232 6.168 1.00 0.00 C ATOM 0 HA PRO A 28 2.826 -1.900 4.546 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.257 -2.602 7.349 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.368 -3.130 5.934 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.860 -4.828 7.479 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.535 -5.117 5.781 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.030 -3.990 7.060 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.893 -5.131 5.736 1.00 0.00 H new ATOM 366 N VAL A 29 4.527 -0.142 5.504 1.00 0.00 N ATOM 367 CA VAL A 29 5.022 1.098 6.082 1.00 0.00 C ATOM 368 C VAL A 29 4.027 2.227 5.859 1.00 0.00 C ATOM 369 O VAL A 29 3.865 3.106 6.701 1.00 0.00 O ATOM 370 CB VAL A 29 6.395 1.488 5.488 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.941 2.746 6.148 1.00 0.00 C ATOM 372 CG2 VAL A 29 7.383 0.340 5.628 1.00 0.00 C ATOM 0 H VAL A 29 4.843 -0.320 4.551 1.00 0.00 H new ATOM 0 HA VAL A 29 5.144 0.934 7.153 1.00 0.00 H new ATOM 0 HB VAL A 29 6.255 1.698 4.428 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.907 2.996 5.710 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.246 3.571 5.990 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.061 2.573 7.217 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.344 0.633 5.204 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.511 0.096 6.683 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.004 -0.533 5.097 1.00 0.00 H new