USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 186 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 Set 1.1: A 9 CYS SG : rot 71:sc= 0.166 USER MOD Set 1.2: A 12 CYS SG : rot -54:sc= -1.31 USER MOD Set 1.3: A 16 ASN : amide:sc= -3.67 K(o=-3.6,f=-16!) USER MOD Set 1.4: A 20 THR OG1 : rot 102:sc= 0.929 USER MOD Set 1.5: A 23 CYS SG : rot 80:sc= 1.18 USER MOD Set 1.6: A 26 CYS SG : rot -133:sc= -0.872 USER MOD Single : A 6 MET CE :methyl -142:sc= -0.0662 (180deg=-1.92!) USER MOD Single : A 10 GLN : amide:sc= -1.02 X(o=-1,f=-0.83) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot -71:sc= 0.776 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -2.31! C(o=-2.3!,f=-2.9!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 25 MET CE :methyl 170:sc= -0.184 (180deg=-0.33) USER MOD Single : A 27 SER OG : rot -54:sc= 0.0382 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.805 1.862 2.964 1.00 0.00 N ATOM 47 CA ALA A 5 -10.792 2.876 3.232 1.00 0.00 C ATOM 48 C ALA A 5 -9.449 2.485 2.624 1.00 0.00 C ATOM 49 O ALA A 5 -8.933 1.397 2.882 1.00 0.00 O ATOM 50 CB ALA A 5 -10.650 3.097 4.730 1.00 0.00 C ATOM 0 HA ALA A 5 -11.115 3.808 2.767 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.890 3.856 4.915 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.603 3.429 5.141 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.354 2.164 5.209 1.00 0.00 H new ATOM 56 N MET A 6 -8.886 3.379 1.818 1.00 0.00 N ATOM 57 CA MET A 6 -7.606 3.129 1.174 1.00 0.00 C ATOM 58 C MET A 6 -6.469 3.210 2.184 1.00 0.00 C ATOM 59 O MET A 6 -6.693 3.485 3.363 1.00 0.00 O ATOM 60 CB MET A 6 -7.375 4.149 0.061 1.00 0.00 C ATOM 61 CG MET A 6 -8.186 3.874 -1.197 1.00 0.00 C ATOM 62 SD MET A 6 -9.314 5.220 -1.610 1.00 0.00 S ATOM 63 CE MET A 6 -10.703 4.837 -0.547 1.00 0.00 C ATOM 0 H MET A 6 -9.299 4.285 1.596 1.00 0.00 H new ATOM 0 HA MET A 6 -7.626 2.125 0.750 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.624 5.143 0.433 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.316 4.161 -0.195 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.506 3.706 -2.032 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.757 2.956 -1.062 1.00 0.00 H new ATOM 0 HE1 MET A 6 -11.633 5.054 -1.072 1.00 0.00 H new ATOM 0 HE2 MET A 6 -10.676 3.781 -0.279 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.647 5.443 0.358 1.00 0.00 H new ATOM 73 N TRP A 7 -5.247 2.981 1.716 1.00 0.00 N ATOM 74 CA TRP A 7 -4.082 3.044 2.590 1.00 0.00 C ATOM 75 C TRP A 7 -2.912 3.739 1.913 1.00 0.00 C ATOM 76 O TRP A 7 -2.858 3.855 0.688 1.00 0.00 O ATOM 77 CB TRP A 7 -3.661 1.651 3.070 1.00 0.00 C ATOM 78 CG TRP A 7 -3.374 0.657 1.978 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.284 -0.063 1.250 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.081 0.254 1.507 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.632 -0.887 0.358 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.281 -0.708 0.499 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.772 0.616 1.840 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.224 -1.312 -0.176 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.278 0.017 1.167 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.048 -0.939 0.170 1.00 0.00 C ATOM 0 H TRP A 7 -5.038 2.752 0.744 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.374 3.633 3.460 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.771 1.752 3.691 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.450 1.250 3.707 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.356 0.005 1.359 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.081 -1.525 -0.299 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.584 1.350 2.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.401 -2.049 -0.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.293 0.292 1.415 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.889 -1.391 -0.335 1.00 0.00 H new ATOM 97 N ALA A 8 -1.975 4.197 2.732 1.00 0.00 N ATOM 98 CA ALA A 8 -0.788 4.886 2.241 1.00 0.00 C ATOM 99 C ALA A 8 0.453 4.032 2.459 1.00 0.00 C ATOM 100 O ALA A 8 0.813 3.720 3.593 1.00 0.00 O ATOM 101 CB ALA A 8 -0.635 6.234 2.928 1.00 0.00 C ATOM 0 H ALA A 8 -2.014 4.103 3.747 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.905 5.055 1.171 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.256 6.736 2.550 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.512 6.848 2.723 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.539 6.085 4.004 1.00 0.00 H new ATOM 107 N CYS A 9 1.100 3.650 1.366 1.00 0.00 N ATOM 108 CA CYS A 9 2.294 2.822 1.432 1.00 0.00 C ATOM 109 C CYS A 9 3.450 3.566 2.082 1.00 0.00 C ATOM 110 O CYS A 9 3.444 4.794 2.170 1.00 0.00 O ATOM 111 CB CYS A 9 2.695 2.364 0.035 1.00 0.00 C ATOM 112 SG CYS A 9 3.882 0.997 0.019 1.00 0.00 S ATOM 0 H CYS A 9 0.815 3.902 0.420 1.00 0.00 H new ATOM 0 HA CYS A 9 2.062 1.952 2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.800 2.060 -0.507 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.123 3.209 -0.504 1.00 0.00 H new ATOM 0 HG CYS A 9 3.292 -0.094 0.409 1.00 0.00 H new ATOM 117 N GLN A 10 4.450 2.812 2.525 1.00 0.00 N ATOM 118 CA GLN A 10 5.623 3.397 3.154 1.00 0.00 C ATOM 119 C GLN A 10 6.885 3.057 2.365 1.00 0.00 C ATOM 120 O GLN A 10 7.961 2.886 2.941 1.00 0.00 O ATOM 121 CB GLN A 10 5.756 2.905 4.596 1.00 0.00 C ATOM 122 CG GLN A 10 5.793 1.390 4.721 1.00 0.00 C ATOM 123 CD GLN A 10 4.409 0.772 4.736 1.00 0.00 C ATOM 124 OE1 GLN A 10 3.583 1.091 5.591 1.00 0.00 O ATOM 125 NE2 GLN A 10 4.149 -0.119 3.786 1.00 0.00 N ATOM 0 H GLN A 10 4.470 1.794 2.459 1.00 0.00 H new ATOM 0 HA GLN A 10 5.501 4.480 3.162 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.666 3.319 5.030 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.920 3.289 5.181 1.00 0.00 H new ATOM 0 HG2 GLN A 10 6.363 0.974 3.890 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.318 1.117 5.636 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.864 -0.353 3.097 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.234 -0.569 3.745 1.00 0.00 H new ATOM 134 N HIS A 11 6.749 2.970 1.044 1.00 0.00 N ATOM 135 CA HIS A 11 7.875 2.662 0.172 1.00 0.00 C ATOM 136 C HIS A 11 7.813 3.550 -1.058 1.00 0.00 C ATOM 137 O HIS A 11 8.711 4.354 -1.308 1.00 0.00 O ATOM 138 CB HIS A 11 7.853 1.189 -0.237 1.00 0.00 C ATOM 139 CG HIS A 11 9.154 0.703 -0.794 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.471 0.769 -2.134 1.00 0.00 N ATOM 141 CD2 HIS A 11 10.218 0.143 -0.185 1.00 0.00 C ATOM 142 CE1 HIS A 11 10.676 0.268 -2.326 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.153 -0.118 -1.158 1.00 0.00 N ATOM 0 H HIS A 11 5.865 3.109 0.554 1.00 0.00 H new ATOM 0 HA HIS A 11 8.804 2.850 0.710 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.590 0.584 0.630 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.070 1.038 -0.980 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.317 -0.062 0.871 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.184 0.188 -3.275 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.068 -0.542 -1.002 1.00 0.00 H new ATOM 152 N CYS A 12 6.722 3.423 -1.801 1.00 0.00 N ATOM 153 CA CYS A 12 6.503 4.229 -2.979 1.00 0.00 C ATOM 154 C CYS A 12 5.875 5.555 -2.573 1.00 0.00 C ATOM 155 O CYS A 12 6.060 6.579 -3.231 1.00 0.00 O ATOM 156 CB CYS A 12 5.590 3.491 -3.949 1.00 0.00 C ATOM 157 SG CYS A 12 4.063 2.864 -3.216 1.00 0.00 S ATOM 0 H CYS A 12 5.972 2.761 -1.600 1.00 0.00 H new ATOM 0 HA CYS A 12 7.456 4.419 -3.472 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.335 4.162 -4.769 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.140 2.655 -4.381 1.00 0.00 H new ATOM 0 HG CYS A 12 4.347 2.136 -2.177 1.00 0.00 H new ATOM 162 N THR A 13 5.142 5.517 -1.464 1.00 0.00 N ATOM 163 CA THR A 13 4.483 6.691 -0.916 1.00 0.00 C ATOM 164 C THR A 13 3.271 7.093 -1.746 1.00 0.00 C ATOM 165 O THR A 13 3.035 8.277 -1.992 1.00 0.00 O ATOM 166 CB THR A 13 5.465 7.856 -0.796 1.00 0.00 C ATOM 167 OG1 THR A 13 5.468 8.645 -1.973 1.00 0.00 O ATOM 168 CG2 THR A 13 6.893 7.426 -0.528 1.00 0.00 C ATOM 0 H THR A 13 4.990 4.667 -0.921 1.00 0.00 H new ATOM 0 HA THR A 13 4.128 6.433 0.082 1.00 0.00 H new ATOM 0 HB THR A 13 5.111 8.429 0.061 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.900 8.148 -2.699 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.531 8.307 -0.456 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.936 6.869 0.408 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.241 6.792 -1.343 1.00 0.00 H new ATOM 176 N PHE A 14 2.498 6.099 -2.162 1.00 0.00 N ATOM 177 CA PHE A 14 1.302 6.339 -2.948 1.00 0.00 C ATOM 178 C PHE A 14 0.079 5.786 -2.236 1.00 0.00 C ATOM 179 O PHE A 14 0.193 4.996 -1.299 1.00 0.00 O ATOM 180 CB PHE A 14 1.435 5.695 -4.325 1.00 0.00 C ATOM 181 CG PHE A 14 0.283 5.983 -5.245 1.00 0.00 C ATOM 182 CD1 PHE A 14 0.003 7.279 -5.643 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.520 4.954 -5.712 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.056 7.546 -6.489 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.581 5.215 -6.559 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.849 6.513 -6.947 1.00 0.00 C ATOM 0 H PHE A 14 2.682 5.115 -1.965 1.00 0.00 H new ATOM 0 HA PHE A 14 1.182 7.415 -3.070 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.356 6.045 -4.791 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.529 4.616 -4.203 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.620 8.091 -5.288 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.315 3.937 -5.411 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.263 8.562 -6.792 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.199 4.405 -6.917 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.678 6.720 -7.608 1.00 0.00 H new ATOM 196 N MET A 15 -1.089 6.196 -2.697 1.00 0.00 N ATOM 197 CA MET A 15 -2.344 5.736 -2.118 1.00 0.00 C ATOM 198 C MET A 15 -2.755 4.426 -2.760 1.00 0.00 C ATOM 199 O MET A 15 -2.448 4.167 -3.924 1.00 0.00 O ATOM 200 CB MET A 15 -3.442 6.785 -2.300 1.00 0.00 C ATOM 201 CG MET A 15 -4.408 6.863 -1.129 1.00 0.00 C ATOM 202 SD MET A 15 -6.092 7.251 -1.642 1.00 0.00 S ATOM 203 CE MET A 15 -6.174 8.996 -1.247 1.00 0.00 C ATOM 0 H MET A 15 -1.197 6.849 -3.473 1.00 0.00 H new ATOM 0 HA MET A 15 -2.199 5.580 -1.049 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.980 7.761 -2.445 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.002 6.560 -3.208 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.405 5.912 -0.596 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.062 7.622 -0.428 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.159 9.382 -1.508 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.001 9.136 -0.180 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.412 9.533 -1.812 1.00 0.00 H new ATOM 213 N ASN A 16 -3.414 3.584 -1.984 1.00 0.00 N ATOM 214 CA ASN A 16 -3.823 2.283 -2.468 1.00 0.00 C ATOM 215 C ASN A 16 -5.224 1.912 -1.984 1.00 0.00 C ATOM 216 O ASN A 16 -5.630 2.281 -0.884 1.00 0.00 O ATOM 217 CB ASN A 16 -2.811 1.257 -1.986 1.00 0.00 C ATOM 218 CG ASN A 16 -2.617 0.124 -2.966 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.253 -0.919 -2.858 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.728 0.328 -3.931 1.00 0.00 N ATOM 0 H ASN A 16 -3.676 3.780 -1.018 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.859 2.304 -3.557 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.854 1.750 -1.813 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.139 0.852 -1.029 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.550 -0.400 -4.623 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.223 1.213 -3.980 1.00 0.00 H new ATOM 227 N GLN A 17 -5.955 1.174 -2.815 1.00 0.00 N ATOM 228 CA GLN A 17 -7.311 0.749 -2.477 1.00 0.00 C ATOM 229 C GLN A 17 -7.309 -0.206 -1.282 1.00 0.00 C ATOM 230 O GLN A 17 -6.263 -0.725 -0.894 1.00 0.00 O ATOM 231 CB GLN A 17 -7.964 0.087 -3.683 1.00 0.00 C ATOM 232 CG GLN A 17 -8.726 1.055 -4.574 1.00 0.00 C ATOM 233 CD GLN A 17 -10.076 1.440 -4.003 1.00 0.00 C ATOM 234 OE1 GLN A 17 -11.006 0.633 -3.977 1.00 0.00 O ATOM 235 NE2 GLN A 17 -10.192 2.680 -3.541 1.00 0.00 N ATOM 0 H GLN A 17 -5.631 0.857 -3.729 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.887 1.632 -2.199 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.195 -0.409 -4.275 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.647 -0.688 -3.335 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -8.128 1.955 -4.720 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.867 0.603 -5.556 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.396 3.316 -3.582 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.077 2.996 -3.145 1.00 0.00 H new ATOM 244 N PRO A 18 -8.489 -0.446 -0.676 1.00 0.00 N ATOM 245 CA PRO A 18 -8.617 -1.336 0.485 1.00 0.00 C ATOM 246 C PRO A 18 -8.545 -2.817 0.117 1.00 0.00 C ATOM 247 O PRO A 18 -8.566 -3.681 0.994 1.00 0.00 O ATOM 248 CB PRO A 18 -10.001 -0.995 1.033 1.00 0.00 C ATOM 249 CG PRO A 18 -10.774 -0.538 -0.154 1.00 0.00 C ATOM 250 CD PRO A 18 -9.787 0.138 -1.067 1.00 0.00 C ATOM 0 HA PRO A 18 -7.803 -1.188 1.194 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.467 -1.863 1.499 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.945 -0.216 1.793 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.252 -1.380 -0.654 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.566 0.150 0.140 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.014 -0.056 -2.115 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.795 1.220 -0.934 1.00 0.00 H new ATOM 258 N GLY A 19 -8.459 -3.109 -1.177 1.00 0.00 N ATOM 259 CA GLY A 19 -8.385 -4.490 -1.619 1.00 0.00 C ATOM 260 C GLY A 19 -7.002 -4.865 -2.113 1.00 0.00 C ATOM 261 O GLY A 19 -6.664 -6.045 -2.198 1.00 0.00 O ATOM 0 H GLY A 19 -8.439 -2.416 -1.926 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.665 -5.148 -0.796 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.109 -4.653 -2.417 1.00 0.00 H new ATOM 265 N THR A 20 -6.203 -3.856 -2.439 1.00 0.00 N ATOM 266 CA THR A 20 -4.850 -4.074 -2.929 1.00 0.00 C ATOM 267 C THR A 20 -3.836 -3.989 -1.799 1.00 0.00 C ATOM 268 O THR A 20 -3.006 -3.084 -1.771 1.00 0.00 O ATOM 269 CB THR A 20 -4.508 -3.043 -4.000 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.262 -1.857 -3.814 1.00 0.00 O ATOM 271 CG2 THR A 20 -4.768 -3.533 -5.400 1.00 0.00 C ATOM 0 H THR A 20 -6.472 -2.874 -2.372 1.00 0.00 H new ATOM 0 HA THR A 20 -4.806 -5.075 -3.358 1.00 0.00 H new ATOM 0 HB THR A 20 -3.440 -2.854 -3.889 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.698 -1.173 -3.395 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.504 -2.752 -6.114 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.165 -4.420 -5.593 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.824 -3.782 -5.508 1.00 0.00 H new ATOM 279 N GLY A 21 -3.894 -4.938 -0.872 1.00 0.00 N ATOM 280 CA GLY A 21 -2.954 -4.934 0.231 1.00 0.00 C ATOM 281 C GLY A 21 -1.526 -4.800 -0.252 1.00 0.00 C ATOM 282 O GLY A 21 -0.677 -4.233 0.435 1.00 0.00 O ATOM 0 H GLY A 21 -4.569 -5.703 -0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.189 -4.111 0.906 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.060 -5.856 0.803 1.00 0.00 H new ATOM 286 N HIS A 22 -1.265 -5.306 -1.453 1.00 0.00 N ATOM 287 CA HIS A 22 0.063 -5.218 -2.031 1.00 0.00 C ATOM 288 C HIS A 22 0.342 -3.771 -2.433 1.00 0.00 C ATOM 289 O HIS A 22 0.486 -2.915 -1.571 1.00 0.00 O ATOM 290 CB HIS A 22 0.195 -6.169 -3.226 1.00 0.00 C ATOM 291 CG HIS A 22 0.327 -7.607 -2.833 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.658 -8.296 -2.157 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.336 -8.490 -3.027 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.260 -9.539 -1.950 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.945 -9.682 -2.470 1.00 0.00 N ATOM 0 H HIS A 22 -1.954 -5.778 -2.039 1.00 0.00 H new ATOM 0 HA HIS A 22 0.804 -5.523 -1.292 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.678 -6.055 -3.869 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.065 -5.880 -3.816 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.273 -8.293 -3.527 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.824 -10.307 -1.442 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.497 -10.540 -2.460 1.00 0.00 H new ATOM 304 N CYS A 23 0.404 -3.486 -3.732 1.00 0.00 N ATOM 305 CA CYS A 23 0.643 -2.128 -4.195 1.00 0.00 C ATOM 306 C CYS A 23 0.824 -2.078 -5.705 1.00 0.00 C ATOM 307 O CYS A 23 1.355 -3.007 -6.312 1.00 0.00 O ATOM 308 CB CYS A 23 1.867 -1.526 -3.514 1.00 0.00 C ATOM 309 SG CYS A 23 1.560 0.086 -2.757 1.00 0.00 S ATOM 0 H CYS A 23 0.292 -4.175 -4.476 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.236 -1.541 -3.931 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.221 -2.216 -2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.667 -1.426 -4.247 1.00 0.00 H new ATOM 0 HG CYS A 23 0.975 -0.079 -1.608 1.00 0.00 H new ATOM 314 N GLU A 24 0.395 -0.972 -6.299 1.00 0.00 N ATOM 315 CA GLU A 24 0.523 -0.776 -7.733 1.00 0.00 C ATOM 316 C GLU A 24 1.706 0.139 -8.031 1.00 0.00 C ATOM 317 O GLU A 24 1.734 0.822 -9.054 1.00 0.00 O ATOM 318 CB GLU A 24 -0.765 -0.182 -8.309 1.00 0.00 C ATOM 319 CG GLU A 24 -1.572 -1.167 -9.138 1.00 0.00 C ATOM 320 CD GLU A 24 -3.064 -1.041 -8.903 1.00 0.00 C ATOM 321 OE1 GLU A 24 -3.677 -0.110 -9.465 1.00 0.00 O ATOM 322 OE2 GLU A 24 -3.620 -1.876 -8.158 1.00 0.00 O ATOM 0 H GLU A 24 -0.046 -0.196 -5.806 1.00 0.00 H new ATOM 0 HA GLU A 24 0.697 -1.743 -8.204 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.384 0.184 -7.490 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.513 0.680 -8.927 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.360 -1.006 -10.195 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.255 -2.182 -8.900 1.00 0.00 H new ATOM 329 N MET A 25 2.684 0.145 -7.127 1.00 0.00 N ATOM 330 CA MET A 25 3.868 0.969 -7.289 1.00 0.00 C ATOM 331 C MET A 25 5.113 0.155 -6.975 1.00 0.00 C ATOM 332 O MET A 25 5.952 -0.070 -7.847 1.00 0.00 O ATOM 333 CB MET A 25 3.794 2.196 -6.379 1.00 0.00 C ATOM 334 CG MET A 25 3.263 3.438 -7.074 1.00 0.00 C ATOM 335 SD MET A 25 1.518 3.299 -7.508 1.00 0.00 S ATOM 336 CE MET A 25 1.558 3.783 -9.232 1.00 0.00 C ATOM 0 H MET A 25 2.674 -0.415 -6.275 1.00 0.00 H new ATOM 0 HA MET A 25 3.919 1.310 -8.323 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.156 1.967 -5.525 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.789 2.407 -5.986 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.404 4.302 -6.424 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.845 3.621 -7.978 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.590 3.579 -9.690 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.777 4.848 -9.306 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.331 3.217 -9.751 1.00 0.00 H new ATOM 346 N CYS A 26 5.228 -0.296 -5.729 1.00 0.00 N ATOM 347 CA CYS A 26 6.369 -1.090 -5.327 1.00 0.00 C ATOM 348 C CYS A 26 6.182 -2.554 -5.720 1.00 0.00 C ATOM 349 O CYS A 26 7.078 -3.163 -6.303 1.00 0.00 O ATOM 350 CB CYS A 26 6.586 -0.979 -3.822 1.00 0.00 C ATOM 351 SG CYS A 26 5.096 -1.165 -2.821 1.00 0.00 S ATOM 0 H CYS A 26 4.547 -0.123 -4.990 1.00 0.00 H new ATOM 0 HA CYS A 26 7.248 -0.705 -5.844 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.307 -1.737 -3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.033 -0.009 -3.605 1.00 0.00 H new ATOM 0 HG CYS A 26 5.053 -0.222 -1.927 1.00 0.00 H new ATOM 356 N SER A 27 5.017 -3.113 -5.372 1.00 0.00 N ATOM 357 CA SER A 27 4.689 -4.514 -5.655 1.00 0.00 C ATOM 358 C SER A 27 4.983 -5.345 -4.422 1.00 0.00 C ATOM 359 O SER A 27 5.438 -6.486 -4.506 1.00 0.00 O ATOM 360 CB SER A 27 5.464 -5.054 -6.855 1.00 0.00 C ATOM 361 OG SER A 27 4.854 -6.223 -7.376 1.00 0.00 O ATOM 0 H SER A 27 4.276 -2.607 -4.887 1.00 0.00 H new ATOM 0 HA SER A 27 3.630 -4.575 -5.908 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.515 -4.291 -7.631 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.489 -5.277 -6.559 1.00 0.00 H new ATOM 0 HG SER A 27 4.739 -6.880 -6.658 1.00 0.00 H new ATOM 367 N LEU A 28 4.734 -4.734 -3.275 1.00 0.00 N ATOM 368 CA LEU A 28 4.973 -5.348 -1.994 1.00 0.00 C ATOM 369 C LEU A 28 3.680 -5.428 -1.194 1.00 0.00 C ATOM 370 O LEU A 28 2.672 -4.847 -1.581 1.00 0.00 O ATOM 371 CB LEU A 28 6.000 -4.510 -1.250 1.00 0.00 C ATOM 372 CG LEU A 28 7.444 -4.979 -1.375 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.388 -3.979 -0.725 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.624 -6.359 -0.763 1.00 0.00 C ATOM 0 H LEU A 28 4.357 -3.788 -3.215 1.00 0.00 H new ATOM 0 HA LEU A 28 5.346 -6.363 -2.132 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.937 -3.484 -1.612 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.732 -4.492 -0.194 1.00 0.00 H new ATOM 0 HG LEU A 28 7.687 -5.046 -2.435 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.415 -4.331 -0.824 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.287 -3.011 -1.216 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.139 -3.878 0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.664 -6.670 -0.866 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.358 -6.326 0.293 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.980 -7.072 -1.277 1.00 0.00 H new ATOM 386 N PRO A 29 3.698 -6.146 -0.064 1.00 0.00 N ATOM 387 CA PRO A 29 2.525 -6.305 0.799 1.00 0.00 C ATOM 388 C PRO A 29 2.284 -5.089 1.690 1.00 0.00 C ATOM 389 O PRO A 29 3.185 -4.279 1.908 1.00 0.00 O ATOM 390 CB PRO A 29 2.888 -7.524 1.643 1.00 0.00 C ATOM 391 CG PRO A 29 4.376 -7.485 1.741 1.00 0.00 C ATOM 392 CD PRO A 29 4.873 -6.857 0.463 1.00 0.00 C ATOM 0 HA PRO A 29 1.604 -6.416 0.227 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.425 -7.476 2.628 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.546 -8.447 1.174 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.693 -6.904 2.607 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.783 -8.489 1.864 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.702 -6.174 0.650 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.232 -7.610 -0.239 1.00 0.00 H new ATOM 400 N ARG A 30 1.063 -4.975 2.208 1.00 0.00 N ATOM 401 CA ARG A 30 0.703 -3.865 3.083 1.00 0.00 C ATOM 402 C ARG A 30 1.378 -3.991 4.440 1.00 0.00 C ATOM 403 O ARG A 30 1.338 -3.071 5.257 1.00 0.00 O ATOM 404 CB ARG A 30 -0.814 -3.802 3.256 1.00 0.00 C ATOM 405 CG ARG A 30 -1.381 -2.395 3.157 1.00 0.00 C ATOM 406 CD ARG A 30 -2.901 -2.404 3.201 1.00 0.00 C ATOM 407 NE ARG A 30 -3.431 -1.338 4.049 1.00 0.00 N ATOM 408 CZ ARG A 30 -4.665 -1.332 4.548 1.00 0.00 C ATOM 409 NH1 ARG A 30 -5.500 -2.329 4.284 1.00 0.00 N ATOM 410 NH2 ARG A 30 -5.065 -0.326 5.313 1.00 0.00 N ATOM 0 H ARG A 30 0.307 -5.638 2.036 1.00 0.00 H new ATOM 0 HA ARG A 30 1.050 -2.943 2.617 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.284 -4.428 2.497 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.078 -4.224 4.226 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.996 -1.788 3.976 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.045 -1.930 2.230 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.294 -2.292 2.190 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.247 -3.369 3.572 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.819 -0.553 4.271 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.197 -3.105 3.696 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.444 -2.319 4.669 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.427 0.443 5.519 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.011 -0.321 5.696 1.00 0.00 H new ATOM 424 N THR A 31 1.989 -5.138 4.670 1.00 0.00 N ATOM 425 CA THR A 31 2.671 -5.400 5.924 1.00 0.00 C ATOM 426 C THR A 31 3.893 -6.289 5.701 1.00 0.00 C ATOM 427 O THR A 31 5.023 -5.887 5.976 1.00 0.00 O ATOM 428 CB THR A 31 1.704 -6.060 6.909 1.00 0.00 C ATOM 429 OG1 THR A 31 0.718 -5.135 7.336 1.00 0.00 O ATOM 430 CG2 THR A 31 2.376 -6.614 8.149 1.00 0.00 C ATOM 0 H THR A 31 2.027 -5.907 4.001 1.00 0.00 H new ATOM 0 HA THR A 31 3.014 -4.453 6.340 1.00 0.00 H new ATOM 0 HB THR A 31 1.264 -6.891 6.358 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.107 -5.574 7.964 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.626 -7.066 8.798 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.108 -7.369 7.860 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.879 -5.807 8.682 1.00 0.00 H new