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 121:sc= 1.2 USER MOD Set 1.2: A 23 THR OG1 : rot 44:sc= 1.07 USER MOD Single : A 1 CYS N :NH3+ 157:sc= 1.08 (180deg=0.305) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0262 X(o=-0.026,f=-0.026) USER MOD Single : A 12 THR OG1 : rot 98:sc= 1.2 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.315 1.552 4.831 1.00 0.00 N ATOM 2 CA CYS A 1 2.384 2.593 4.410 1.00 0.00 C ATOM 3 C CYS A 1 1.117 2.545 5.259 1.00 0.00 C ATOM 4 O CYS A 1 0.601 3.575 5.686 1.00 0.00 O ATOM 5 CB CYS A 1 2.040 2.404 2.931 1.00 0.00 C ATOM 6 SG CYS A 1 3.323 1.501 1.998 1.00 0.00 S ATOM 0 H3 CYS A 1 3.964 1.330 4.049 1.00 0.00 H new ATOM 0 HA CYS A 1 2.852 3.568 4.546 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.096 1.865 2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.888 3.381 2.473 1.00 0.00 H new ATOM 11 N GLY A 2 0.637 1.327 5.506 1.00 0.00 N ATOM 12 CA GLY A 2 -0.556 1.132 6.313 1.00 0.00 C ATOM 13 C GLY A 2 -1.780 1.805 5.724 1.00 0.00 C ATOM 14 O GLY A 2 -2.602 2.358 6.451 1.00 0.00 O ATOM 0 H GLY A 2 1.058 0.466 5.158 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.749 0.064 6.416 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.379 1.523 7.315 1.00 0.00 H new ATOM 18 N GLU A 3 -1.901 1.758 4.406 1.00 0.00 N ATOM 19 CA GLU A 3 -3.029 2.373 3.730 1.00 0.00 C ATOM 20 C GLU A 3 -3.757 1.369 2.845 1.00 0.00 C ATOM 21 O GLU A 3 -3.139 0.498 2.223 1.00 0.00 O ATOM 22 CB GLU A 3 -2.567 3.572 2.898 1.00 0.00 C ATOM 23 CG GLU A 3 -1.474 3.240 1.897 1.00 0.00 C ATOM 24 CD GLU A 3 -1.215 4.374 0.933 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.162 4.787 0.239 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.064 4.849 0.857 1.00 0.00 O ATOM 0 H GLU A 3 -1.232 1.301 3.786 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.725 2.720 4.493 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.423 3.983 2.363 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.207 4.351 3.570 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.554 3.004 2.432 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.756 2.348 1.338 1.00 0.00 H new ATOM 33 N THR A 4 -5.072 1.495 2.799 1.00 0.00 N ATOM 34 CA THR A 4 -5.905 0.617 1.999 1.00 0.00 C ATOM 35 C THR A 4 -6.069 1.179 0.589 1.00 0.00 C ATOM 36 O THR A 4 -6.718 2.206 0.391 1.00 0.00 O ATOM 37 CB THR A 4 -7.291 0.450 2.656 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.138 -0.073 3.981 1.00 0.00 O ATOM 39 CG2 THR A 4 -8.192 -0.469 1.843 1.00 0.00 C ATOM 0 H THR A 4 -5.590 2.207 3.314 1.00 0.00 H new ATOM 0 HA THR A 4 -5.419 -0.357 1.939 1.00 0.00 H new ATOM 0 HB THR A 4 -7.763 1.432 2.696 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.020 -0.176 4.396 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.159 -0.562 2.338 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.333 -0.051 0.846 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.730 -1.453 1.762 1.00 0.00 H new ATOM 47 N CYS A 5 -5.485 0.504 -0.388 1.00 0.00 N ATOM 48 CA CYS A 5 -5.574 0.946 -1.772 1.00 0.00 C ATOM 49 C CYS A 5 -6.811 0.354 -2.443 1.00 0.00 C ATOM 50 O CYS A 5 -6.717 -0.358 -3.440 1.00 0.00 O ATOM 51 CB CYS A 5 -4.300 0.577 -2.539 1.00 0.00 C ATOM 52 SG CYS A 5 -3.896 -1.200 -2.539 1.00 0.00 S ATOM 0 H CYS A 5 -4.945 -0.350 -0.250 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.670 2.032 -1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.404 0.912 -3.571 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.462 1.126 -2.109 1.00 0.00 H new ATOM 57 N PHE A 6 -7.972 0.660 -1.870 1.00 0.00 N ATOM 58 CA PHE A 6 -9.251 0.172 -2.379 1.00 0.00 C ATOM 59 C PHE A 6 -9.412 0.488 -3.865 1.00 0.00 C ATOM 60 O PHE A 6 -9.807 -0.371 -4.652 1.00 0.00 O ATOM 61 CB PHE A 6 -10.400 0.799 -1.581 1.00 0.00 C ATOM 62 CG PHE A 6 -11.763 0.304 -1.974 1.00 0.00 C ATOM 63 CD1 PHE A 6 -12.050 -1.052 -1.980 1.00 0.00 C ATOM 64 CD2 PHE A 6 -12.759 1.196 -2.338 1.00 0.00 C ATOM 65 CE1 PHE A 6 -13.303 -1.509 -2.341 1.00 0.00 C ATOM 66 CE2 PHE A 6 -14.014 0.746 -2.701 1.00 0.00 C ATOM 67 CZ PHE A 6 -14.286 -0.609 -2.701 1.00 0.00 C ATOM 0 H PHE A 6 -8.053 1.251 -1.043 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.275 -0.911 -2.261 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.244 0.598 -0.521 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.368 1.881 -1.708 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.285 -1.760 -1.699 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.552 2.256 -2.338 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.513 -2.568 -2.342 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.781 1.452 -2.984 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.267 -0.963 -2.982 1.00 0.00 H new ATOM 77 N GLY A 7 -9.096 1.722 -4.243 1.00 0.00 N ATOM 78 CA GLY A 7 -9.209 2.120 -5.635 1.00 0.00 C ATOM 79 C GLY A 7 -7.916 1.932 -6.405 1.00 0.00 C ATOM 80 O GLY A 7 -7.694 2.590 -7.417 1.00 0.00 O ATOM 0 H GLY A 7 -8.764 2.452 -3.613 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.999 1.539 -6.112 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.508 3.167 -5.686 1.00 0.00 H new ATOM 84 N GLY A 8 -7.066 1.029 -5.926 1.00 0.00 N ATOM 85 CA GLY A 8 -5.800 0.762 -6.587 1.00 0.00 C ATOM 86 C GLY A 8 -4.894 1.979 -6.629 1.00 0.00 C ATOM 87 O GLY A 8 -4.184 2.201 -7.606 1.00 0.00 O ATOM 0 H GLY A 8 -7.232 0.474 -5.087 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.288 -0.049 -6.069 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.991 0.421 -7.604 1.00 0.00 H new ATOM 91 N THR A 9 -4.919 2.768 -5.567 1.00 0.00 N ATOM 92 CA THR A 9 -4.099 3.965 -5.484 1.00 0.00 C ATOM 93 C THR A 9 -3.456 4.060 -4.106 1.00 0.00 C ATOM 94 O THR A 9 -4.034 3.605 -3.119 1.00 0.00 O ATOM 95 CB THR A 9 -4.933 5.236 -5.737 1.00 0.00 C ATOM 96 OG1 THR A 9 -5.935 4.980 -6.730 1.00 0.00 O ATOM 97 CG2 THR A 9 -4.048 6.385 -6.201 1.00 0.00 C ATOM 0 H THR A 9 -5.501 2.599 -4.747 1.00 0.00 H new ATOM 0 HA THR A 9 -3.330 3.894 -6.253 1.00 0.00 H new ATOM 0 HB THR A 9 -5.410 5.516 -4.798 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.460 5.793 -6.882 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.661 7.270 -6.373 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.303 6.602 -5.436 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.546 6.106 -7.127 1.00 0.00 H new ATOM 105 N CYS A 10 -2.273 4.646 -4.046 1.00 0.00 N ATOM 106 CA CYS A 10 -1.556 4.801 -2.790 1.00 0.00 C ATOM 107 C CYS A 10 -1.111 6.247 -2.612 1.00 0.00 C ATOM 108 O CYS A 10 -0.720 6.907 -3.576 1.00 0.00 O ATOM 109 CB CYS A 10 -0.343 3.869 -2.738 1.00 0.00 C ATOM 110 SG CYS A 10 -0.744 2.107 -3.002 1.00 0.00 S ATOM 0 H CYS A 10 -1.785 5.025 -4.858 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.231 4.534 -1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.376 4.184 -3.494 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.144 3.978 -1.769 1.00 0.00 H new ATOM 115 N ASN A 11 -1.190 6.726 -1.383 1.00 0.00 N ATOM 116 CA ASN A 11 -0.810 8.093 -1.053 1.00 0.00 C ATOM 117 C ASN A 11 0.673 8.168 -0.699 1.00 0.00 C ATOM 118 O ASN A 11 1.270 9.246 -0.684 1.00 0.00 O ATOM 119 CB ASN A 11 -1.657 8.599 0.121 1.00 0.00 C ATOM 120 CG ASN A 11 -1.389 10.055 0.461 1.00 0.00 C ATOM 121 OD1 ASN A 11 -1.657 10.953 -0.334 1.00 0.00 O ATOM 122 ND2 ASN A 11 -0.861 10.297 1.651 1.00 0.00 N ATOM 0 H ASN A 11 -1.518 6.182 -0.585 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.989 8.724 -1.923 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.713 8.476 -0.120 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.457 7.984 0.998 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.663 11.256 1.935 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.653 9.524 2.283 1.00 0.00 H new ATOM 129 N THR A 12 1.261 7.022 -0.400 1.00 0.00 N ATOM 130 CA THR A 12 2.663 6.971 -0.025 1.00 0.00 C ATOM 131 C THR A 12 3.535 6.505 -1.193 1.00 0.00 C ATOM 132 O THR A 12 3.322 5.429 -1.759 1.00 0.00 O ATOM 133 CB THR A 12 2.864 6.017 1.166 1.00 0.00 C ATOM 134 OG1 THR A 12 1.821 6.214 2.127 1.00 0.00 O ATOM 135 CG2 THR A 12 4.215 6.244 1.825 1.00 0.00 C ATOM 0 H THR A 12 0.791 6.117 -0.410 1.00 0.00 H new ATOM 0 HA THR A 12 2.964 7.980 0.256 1.00 0.00 H new ATOM 0 HB THR A 12 2.831 4.994 0.793 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.129 5.531 2.003 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.331 5.557 2.663 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.008 6.067 1.099 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.276 7.271 2.186 1.00 0.00 H new ATOM 143 N PRO A 13 4.533 7.323 -1.571 1.00 0.00 N ATOM 144 CA PRO A 13 5.448 7.010 -2.670 1.00 0.00 C ATOM 145 C PRO A 13 6.295 5.776 -2.375 1.00 0.00 C ATOM 146 O PRO A 13 6.802 5.609 -1.264 1.00 0.00 O ATOM 147 CB PRO A 13 6.338 8.256 -2.778 1.00 0.00 C ATOM 148 CG PRO A 13 5.615 9.323 -2.031 1.00 0.00 C ATOM 149 CD PRO A 13 4.844 8.620 -0.954 1.00 0.00 C ATOM 0 HA PRO A 13 4.911 6.782 -3.591 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.323 8.074 -2.348 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.492 8.540 -3.819 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.313 10.043 -1.605 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.948 9.878 -2.690 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.433 8.504 -0.044 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.941 9.165 -0.681 1.00 0.00 H new ATOM 157 N GLY A 14 6.439 4.911 -3.369 1.00 0.00 N ATOM 158 CA GLY A 14 7.216 3.703 -3.193 1.00 0.00 C ATOM 159 C GLY A 14 6.353 2.534 -2.766 1.00 0.00 C ATOM 160 O GLY A 14 6.788 1.385 -2.792 1.00 0.00 O ATOM 0 H GLY A 14 6.030 5.026 -4.296 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.723 3.458 -4.126 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.990 3.875 -2.445 1.00 0.00 H new ATOM 164 N CYS A 15 5.122 2.827 -2.380 1.00 0.00 N ATOM 165 CA CYS A 15 4.197 1.798 -1.953 1.00 0.00 C ATOM 166 C CYS A 15 3.445 1.232 -3.152 1.00 0.00 C ATOM 167 O CYS A 15 2.970 1.973 -4.013 1.00 0.00 O ATOM 168 CB CYS A 15 3.224 2.365 -0.916 1.00 0.00 C ATOM 169 SG CYS A 15 4.014 2.856 0.652 1.00 0.00 S ATOM 0 H CYS A 15 4.742 3.773 -2.355 1.00 0.00 H new ATOM 0 HA CYS A 15 4.758 0.986 -1.491 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.718 3.231 -1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.457 1.619 -0.707 1.00 0.00 H new ATOM 174 N SER A 16 3.354 -0.087 -3.200 1.00 0.00 N ATOM 175 CA SER A 16 2.674 -0.781 -4.275 1.00 0.00 C ATOM 176 C SER A 16 1.362 -1.340 -3.754 1.00 0.00 C ATOM 177 O SER A 16 1.305 -1.855 -2.635 1.00 0.00 O ATOM 178 CB SER A 16 3.560 -1.906 -4.807 1.00 0.00 C ATOM 179 OG SER A 16 4.868 -1.429 -5.077 1.00 0.00 O ATOM 0 H SER A 16 3.751 -0.705 -2.492 1.00 0.00 H new ATOM 0 HA SER A 16 2.469 -0.088 -5.091 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.606 -2.715 -4.078 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.124 -2.320 -5.716 1.00 0.00 H new ATOM 0 HG SER A 16 5.421 -2.164 -5.415 1.00 0.00 H new ATOM 185 N CYS A 17 0.309 -1.213 -4.540 1.00 0.00 N ATOM 186 CA CYS A 17 -0.994 -1.691 -4.119 1.00 0.00 C ATOM 187 C CYS A 17 -1.078 -3.206 -4.144 1.00 0.00 C ATOM 188 O CYS A 17 -1.031 -3.836 -5.202 1.00 0.00 O ATOM 189 CB CYS A 17 -2.099 -1.104 -4.989 1.00 0.00 C ATOM 190 SG CYS A 17 -3.776 -1.646 -4.517 1.00 0.00 S ATOM 0 H CYS A 17 0.330 -0.786 -5.466 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.132 -1.359 -3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.051 -0.016 -4.936 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.917 -1.381 -6.027 1.00 0.00 H new ATOM 195 N THR A 18 -1.252 -3.766 -2.970 1.00 0.00 N ATOM 196 CA THR A 18 -1.409 -5.192 -2.794 1.00 0.00 C ATOM 197 C THR A 18 -2.805 -5.407 -2.236 1.00 0.00 C ATOM 198 O THR A 18 -2.973 -5.763 -1.068 1.00 0.00 O ATOM 199 CB THR A 18 -0.348 -5.771 -1.835 1.00 0.00 C ATOM 200 OG1 THR A 18 0.949 -5.258 -2.176 1.00 0.00 O ATOM 201 CG2 THR A 18 -0.321 -7.292 -1.901 1.00 0.00 C ATOM 0 H THR A 18 -1.289 -3.238 -2.098 1.00 0.00 H new ATOM 0 HA THR A 18 -1.274 -5.707 -3.745 1.00 0.00 H new ATOM 0 HB THR A 18 -0.610 -5.471 -0.820 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.327 -4.785 -1.405 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.436 -7.673 -1.215 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.297 -7.686 -1.619 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.082 -7.608 -2.916 1.00 0.00 H new ATOM 209 N TRP A 19 -3.791 -5.089 -3.082 1.00 0.00 N ATOM 210 CA TRP A 19 -5.214 -5.143 -2.744 1.00 0.00 C ATOM 211 C TRP A 19 -5.532 -6.195 -1.682 1.00 0.00 C ATOM 212 O TRP A 19 -5.162 -7.363 -1.813 1.00 0.00 O ATOM 213 CB TRP A 19 -6.043 -5.413 -4.003 1.00 0.00 C ATOM 214 CG TRP A 19 -7.342 -4.664 -4.029 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.600 -3.491 -4.681 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.553 -5.018 -3.352 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.900 -3.107 -4.464 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.505 -4.027 -3.649 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.924 -6.083 -2.527 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.804 -4.071 -3.149 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -10.210 -6.123 -2.028 1.00 0.00 C ATOM 222 CH2 TRP A 19 -11.138 -5.123 -2.341 1.00 0.00 C ATOM 0 H TRP A 19 -3.617 -4.781 -4.039 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.475 -4.172 -2.324 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.457 -5.141 -4.881 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.246 -6.482 -4.074 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.885 -2.946 -5.280 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.343 -2.272 -4.847 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.216 -6.862 -2.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.522 -3.302 -3.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.505 -6.939 -1.385 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.138 -5.183 -1.937 1.00 0.00 H new ATOM 233 N PRO A 20 -6.215 -5.783 -0.601 1.00 0.00 N ATOM 234 CA PRO A 20 -6.675 -4.409 -0.408 1.00 0.00 C ATOM 235 C PRO A 20 -5.752 -3.552 0.464 1.00 0.00 C ATOM 236 O PRO A 20 -6.228 -2.679 1.187 1.00 0.00 O ATOM 237 CB PRO A 20 -7.994 -4.644 0.318 1.00 0.00 C ATOM 238 CG PRO A 20 -7.754 -5.857 1.167 1.00 0.00 C ATOM 239 CD PRO A 20 -6.621 -6.632 0.526 1.00 0.00 C ATOM 0 HA PRO A 20 -6.728 -3.859 -1.348 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.269 -3.783 0.927 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.809 -4.809 -0.386 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.496 -5.569 2.186 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.654 -6.469 1.227 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.799 -6.791 1.224 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.948 -7.616 0.189 1.00 0.00 H new ATOM 247 N ILE A 21 -4.447 -3.784 0.418 1.00 0.00 N ATOM 248 CA ILE A 21 -3.529 -3.008 1.240 1.00 0.00 C ATOM 249 C ILE A 21 -2.260 -2.634 0.478 1.00 0.00 C ATOM 250 O ILE A 21 -1.647 -3.460 -0.187 1.00 0.00 O ATOM 251 CB ILE A 21 -3.146 -3.770 2.535 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.463 -5.102 2.203 1.00 0.00 C ATOM 253 CG2 ILE A 21 -4.381 -4.008 3.398 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.937 -5.837 3.418 1.00 0.00 C ATOM 0 H ILE A 21 -4.006 -4.491 -0.170 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.055 -2.092 1.508 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.441 -3.155 3.095 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.173 -5.744 1.681 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.637 -4.915 1.517 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.095 -4.544 4.303 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.826 -3.050 3.669 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.106 -4.600 2.840 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.468 -6.769 3.104 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.202 -5.215 3.930 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.762 -6.056 4.096 1.00 0.00 H new ATOM 266 N CYS A 22 -1.866 -1.382 0.586 1.00 0.00 N ATOM 267 CA CYS A 22 -0.661 -0.912 -0.081 1.00 0.00 C ATOM 268 C CYS A 22 0.555 -1.235 0.769 1.00 0.00 C ATOM 269 O CYS A 22 0.506 -1.184 2.002 1.00 0.00 O ATOM 270 CB CYS A 22 -0.736 0.579 -0.371 1.00 0.00 C ATOM 271 SG CYS A 22 0.423 1.136 -1.656 1.00 0.00 S ATOM 0 H CYS A 22 -2.358 -0.671 1.127 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.573 -1.426 -1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.752 0.829 -0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.536 1.129 0.549 1.00 0.00 H new ATOM 276 N THR A 23 1.629 -1.590 0.100 1.00 0.00 N ATOM 277 CA THR A 23 2.871 -1.966 0.761 1.00 0.00 C ATOM 278 C THR A 23 4.082 -1.522 -0.045 1.00 0.00 C ATOM 279 O THR A 23 4.156 -1.780 -1.243 1.00 0.00 O ATOM 280 CB THR A 23 2.949 -3.499 0.930 1.00 0.00 C ATOM 281 OG1 THR A 23 2.577 -4.142 -0.296 1.00 0.00 O ATOM 282 CG2 THR A 23 2.047 -3.988 2.055 1.00 0.00 C ATOM 0 H THR A 23 1.672 -1.628 -0.918 1.00 0.00 H new ATOM 0 HA THR A 23 2.878 -1.474 1.733 1.00 0.00 H new ATOM 0 HB THR A 23 3.977 -3.753 1.187 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.002 -3.681 -1.049 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.130 -5.071 2.143 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.351 -3.524 2.993 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.014 -3.719 1.836 1.00 0.00 H new ATOM 290 N ARG A 24 5.048 -0.888 0.605 1.00 0.00 N ATOM 291 CA ARG A 24 6.248 -0.465 -0.086 1.00 0.00 C ATOM 292 C ARG A 24 7.297 -1.548 0.032 1.00 0.00 C ATOM 293 O ARG A 24 7.567 -2.027 1.129 1.00 0.00 O ATOM 294 CB ARG A 24 6.764 0.888 0.436 1.00 0.00 C ATOM 295 CG ARG A 24 6.977 1.002 1.946 1.00 0.00 C ATOM 296 CD ARG A 24 8.329 0.452 2.403 1.00 0.00 C ATOM 297 NE ARG A 24 9.411 0.681 1.434 1.00 0.00 N ATOM 298 CZ ARG A 24 9.882 1.875 1.062 1.00 0.00 C ATOM 299 NH1 ARG A 24 9.398 2.997 1.589 1.00 0.00 N ATOM 300 NH2 ARG A 24 10.851 1.931 0.160 1.00 0.00 N ATOM 0 H ARG A 24 5.022 -0.659 1.599 1.00 0.00 H new ATOM 0 HA ARG A 24 6.012 -0.313 -1.139 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.710 1.106 -0.059 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.059 1.662 0.132 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.899 2.049 2.240 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.180 0.466 2.461 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.598 0.914 3.353 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.235 -0.619 2.585 1.00 0.00 H new ATOM 0 HE ARG A 24 9.839 -0.142 1.009 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.656 2.954 2.288 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.769 3.900 1.294 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.226 1.071 -0.240 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.222 2.834 -0.135 1.00 0.00 H new ATOM 314 N ASP A 25 7.862 -1.946 -1.100 1.00 0.00 N ATOM 315 CA ASP A 25 8.881 -2.998 -1.135 1.00 0.00 C ATOM 316 C ASP A 25 8.333 -4.278 -0.498 1.00 0.00 C ATOM 317 O ASP A 25 9.078 -5.080 0.062 1.00 0.00 O ATOM 318 CB ASP A 25 10.150 -2.546 -0.397 1.00 0.00 C ATOM 319 CG ASP A 25 10.687 -1.212 -0.891 1.00 0.00 C ATOM 320 OD1 ASP A 25 10.239 -0.735 -1.952 1.00 0.00 O ATOM 321 OD2 ASP A 25 11.546 -0.624 -0.200 1.00 0.00 O ATOM 0 H ASP A 25 7.633 -1.556 -2.014 1.00 0.00 H new ATOM 0 HA ASP A 25 9.138 -3.197 -2.175 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.936 -2.472 0.669 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.921 -3.307 -0.515 1.00 0.00 H new ATOM 326 N GLY A 26 7.013 -4.447 -0.581 1.00 0.00 N ATOM 327 CA GLY A 26 6.363 -5.608 -0.001 1.00 0.00 C ATOM 328 C GLY A 26 6.228 -5.501 1.508 1.00 0.00 C ATOM 329 O GLY A 26 5.926 -6.482 2.184 1.00 0.00 O ATOM 0 H GLY A 26 6.381 -3.794 -1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.374 -5.727 -0.444 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.934 -6.503 -0.250 1.00 0.00 H new ATOM 333 N LEU A 27 6.453 -4.305 2.037 1.00 0.00 N ATOM 334 CA LEU A 27 6.360 -4.069 3.468 1.00 0.00 C ATOM 335 C LEU A 27 5.179 -3.158 3.793 1.00 0.00 C ATOM 336 O LEU A 27 5.017 -2.085 3.190 1.00 0.00 O ATOM 337 CB LEU A 27 7.658 -3.447 3.991 1.00 0.00 C ATOM 338 CG LEU A 27 8.919 -4.286 3.776 1.00 0.00 C ATOM 339 CD1 LEU A 27 10.149 -3.521 4.237 1.00 0.00 C ATOM 340 CD2 LEU A 27 8.811 -5.615 4.510 1.00 0.00 C ATOM 0 H LEU A 27 6.702 -3.480 1.491 1.00 0.00 H new ATOM 0 HA LEU A 27 6.202 -5.029 3.959 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.798 -2.480 3.508 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.546 -3.257 5.058 1.00 0.00 H new ATOM 0 HG LEU A 27 9.018 -4.491 2.710 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.038 -4.131 4.078 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.237 -2.596 3.667 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.055 -3.286 5.297 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.718 -6.197 4.344 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.687 -5.432 5.577 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.951 -6.169 4.135 1.00 0.00 H new ATOM 352 N PRO A 28 4.336 -3.576 4.750 1.00 0.00 N ATOM 353 CA PRO A 28 3.155 -2.822 5.180 1.00 0.00 C ATOM 354 C PRO A 28 3.514 -1.628 6.061 1.00 0.00 C ATOM 355 O PRO A 28 3.007 -1.484 7.170 1.00 0.00 O ATOM 356 CB PRO A 28 2.327 -3.846 5.976 1.00 0.00 C ATOM 357 CG PRO A 28 3.032 -5.157 5.819 1.00 0.00 C ATOM 358 CD PRO A 28 4.460 -4.830 5.498 1.00 0.00 C ATOM 0 HA PRO A 28 2.621 -2.399 4.329 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.260 -3.562 7.026 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.307 -3.903 5.596 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.964 -5.747 6.733 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.580 -5.749 5.023 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.061 -4.708 6.399 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.932 -5.612 4.904 1.00 0.00 H new ATOM 366 N VAL A 29 4.396 -0.780 5.557 1.00 0.00 N ATOM 367 CA VAL A 29 4.832 0.398 6.292 1.00 0.00 C ATOM 368 C VAL A 29 3.894 1.564 6.017 1.00 0.00 C ATOM 369 O VAL A 29 3.701 2.440 6.856 1.00 0.00 O ATOM 370 CB VAL A 29 6.280 0.791 5.918 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.764 1.968 6.753 1.00 0.00 C ATOM 372 CG2 VAL A 29 7.216 -0.397 6.080 1.00 0.00 C ATOM 0 H VAL A 29 4.826 -0.886 4.638 1.00 0.00 H new ATOM 0 HA VAL A 29 4.809 0.156 7.355 1.00 0.00 H new ATOM 0 HB VAL A 29 6.284 1.097 4.872 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.785 2.221 6.467 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.115 2.827 6.581 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.739 1.700 7.809 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.230 -0.100 5.812 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.199 -0.735 7.116 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.891 -1.208 5.428 1.00 0.00 H new