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= 0.183 USER MOD Set 1.2: A 12 CYS SG : rot -53:sc= -1.33 USER MOD Set 1.3: A 16 ASN : amide:sc= -3.88 K(o=-3.7,f=-16!) USER MOD Set 1.4: A 20 THR OG1 : rot 94:sc= 0.971 USER MOD Set 1.5: A 23 CYS SG : rot 79:sc= 1.16 USER MOD Set 1.6: A 26 CYS SG : rot -133:sc= -0.815 USER MOD Set 2.1: A 6 MET CE :methyl -160:sc= -3.01 (180deg=-3.48!) USER MOD Set 2.2: A 15 MET CE :methyl 145:sc= -1.25 (180deg=-3.73!) USER MOD Single : A 10 GLN : amide:sc= -0.934 K(o=-0.93,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0091) USER MOD Single : A 13 THR OG1 : rot -71:sc= 0.693 USER MOD Single : A 17 GLN : amide:sc= -2.16! C(o=-2.2!,f=-2.9!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -54:sc= 0.0422 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.771 1.793 2.721 1.00 0.00 N ATOM 47 CA ALA A 5 -10.720 2.633 3.282 1.00 0.00 C ATOM 48 C ALA A 5 -9.372 2.336 2.638 1.00 0.00 C ATOM 49 O ALA A 5 -8.793 1.271 2.850 1.00 0.00 O ATOM 50 CB ALA A 5 -10.635 2.438 4.788 1.00 0.00 C ATOM 0 HA ALA A 5 -10.974 3.672 3.071 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.846 3.072 5.193 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.587 2.708 5.244 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.411 1.394 5.008 1.00 0.00 H new ATOM 56 N MET A 6 -8.871 3.285 1.858 1.00 0.00 N ATOM 57 CA MET A 6 -7.591 3.126 1.191 1.00 0.00 C ATOM 58 C MET A 6 -6.452 3.229 2.193 1.00 0.00 C ATOM 59 O MET A 6 -6.670 3.536 3.365 1.00 0.00 O ATOM 60 CB MET A 6 -7.430 4.194 0.113 1.00 0.00 C ATOM 61 CG MET A 6 -8.405 4.048 -1.043 1.00 0.00 C ATOM 62 SD MET A 6 -9.838 5.132 -0.887 1.00 0.00 S ATOM 63 CE MET A 6 -9.066 6.739 -1.060 1.00 0.00 C ATOM 0 H MET A 6 -9.335 4.174 1.673 1.00 0.00 H new ATOM 0 HA MET A 6 -7.561 2.140 0.728 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.562 5.177 0.566 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.412 4.155 -0.275 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.889 4.267 -1.978 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.742 3.013 -1.100 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.722 7.504 -0.644 1.00 0.00 H new ATOM 0 HE2 MET A 6 -8.116 6.746 -0.526 1.00 0.00 H new ATOM 0 HE3 MET A 6 -8.890 6.946 -2.116 1.00 0.00 H new ATOM 73 N TRP A 7 -5.234 2.979 1.730 1.00 0.00 N ATOM 74 CA TRP A 7 -4.066 3.057 2.599 1.00 0.00 C ATOM 75 C TRP A 7 -2.899 3.751 1.915 1.00 0.00 C ATOM 76 O TRP A 7 -2.847 3.857 0.690 1.00 0.00 O ATOM 77 CB TRP A 7 -3.639 1.668 3.088 1.00 0.00 C ATOM 78 CG TRP A 7 -3.360 0.668 1.999 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.274 -0.051 1.278 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.069 0.258 1.528 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.627 -0.882 0.388 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.275 -0.708 0.524 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.757 0.617 1.855 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.222 -1.320 -0.149 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.289 0.011 1.182 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.052 -0.949 0.191 1.00 0.00 C ATOM 0 H TRP A 7 -5.029 2.722 0.764 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.357 3.655 3.463 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.744 1.774 3.701 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.422 1.270 3.734 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.346 0.022 1.390 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.081 -1.521 -0.265 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.564 1.355 2.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.403 -2.062 -0.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.305 0.283 1.425 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.890 -1.406 -0.315 1.00 0.00 H new ATOM 97 N ALA A 8 -1.962 4.217 2.730 1.00 0.00 N ATOM 98 CA ALA A 8 -0.777 4.904 2.233 1.00 0.00 C ATOM 99 C ALA A 8 0.466 4.051 2.455 1.00 0.00 C ATOM 100 O ALA A 8 0.824 3.743 3.591 1.00 0.00 O ATOM 101 CB ALA A 8 -0.623 6.256 2.913 1.00 0.00 C ATOM 0 H ALA A 8 -2.001 4.131 3.746 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.896 5.067 1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.267 6.756 2.531 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.501 6.869 2.707 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.525 6.113 3.989 1.00 0.00 H new ATOM 107 N CYS A 9 1.111 3.662 1.364 1.00 0.00 N ATOM 108 CA CYS A 9 2.305 2.835 1.437 1.00 0.00 C ATOM 109 C CYS A 9 3.461 3.580 2.085 1.00 0.00 C ATOM 110 O CYS A 9 3.449 4.808 2.182 1.00 0.00 O ATOM 111 CB CYS A 9 2.706 2.371 0.041 1.00 0.00 C ATOM 112 SG CYS A 9 3.875 0.989 0.029 1.00 0.00 S ATOM 0 H CYS A 9 0.826 3.907 0.416 1.00 0.00 H new ATOM 0 HA CYS A 9 2.073 1.969 2.056 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.809 2.079 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.147 3.210 -0.497 1.00 0.00 H new ATOM 0 HG CYS A 9 3.271 -0.093 0.422 1.00 0.00 H new ATOM 117 N GLN A 10 4.466 2.829 2.521 1.00 0.00 N ATOM 118 CA GLN A 10 5.637 3.415 3.151 1.00 0.00 C ATOM 119 C GLN A 10 6.901 3.079 2.362 1.00 0.00 C ATOM 120 O GLN A 10 7.979 2.922 2.936 1.00 0.00 O ATOM 121 CB GLN A 10 5.774 2.924 4.594 1.00 0.00 C ATOM 122 CG GLN A 10 4.451 2.834 5.337 1.00 0.00 C ATOM 123 CD GLN A 10 3.960 1.406 5.482 1.00 0.00 C ATOM 124 OE1 GLN A 10 4.277 0.725 6.457 1.00 0.00 O ATOM 125 NE2 GLN A 10 3.180 0.947 4.510 1.00 0.00 N ATOM 0 H GLN A 10 4.491 1.812 2.448 1.00 0.00 H new ATOM 0 HA GLN A 10 5.510 4.497 3.159 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.246 1.942 4.591 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.440 3.596 5.135 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.563 3.278 6.326 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.700 3.421 4.807 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.943 1.547 3.720 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.818 -0.006 4.553 1.00 0.00 H new ATOM 134 N HIS A 11 6.762 2.980 1.042 1.00 0.00 N ATOM 135 CA HIS A 11 7.889 2.675 0.170 1.00 0.00 C ATOM 136 C HIS A 11 7.821 3.556 -1.065 1.00 0.00 C ATOM 137 O HIS A 11 8.718 4.358 -1.324 1.00 0.00 O ATOM 138 CB HIS A 11 7.876 1.199 -0.231 1.00 0.00 C ATOM 139 CG HIS A 11 9.165 0.726 -0.808 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.491 0.837 -2.144 1.00 0.00 N ATOM 141 CD2 HIS A 11 10.232 0.131 -0.219 1.00 0.00 C ATOM 142 CE1 HIS A 11 10.685 0.336 -2.355 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.162 -0.100 -1.203 1.00 0.00 N ATOM 0 H HIS A 11 5.876 3.107 0.553 1.00 0.00 H new ATOM 0 HA HIS A 11 8.818 2.872 0.706 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.636 0.595 0.644 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.081 1.036 -0.958 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.332 -0.115 0.828 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.191 0.288 -3.308 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.073 -0.537 -1.066 1.00 0.00 H new ATOM 152 N CYS A 12 6.728 3.424 -1.803 1.00 0.00 N ATOM 153 CA CYS A 12 6.503 4.222 -2.985 1.00 0.00 C ATOM 154 C CYS A 12 5.877 5.551 -2.583 1.00 0.00 C ATOM 155 O CYS A 12 6.061 6.572 -3.246 1.00 0.00 O ATOM 156 CB CYS A 12 5.586 3.478 -3.944 1.00 0.00 C ATOM 157 SG CYS A 12 4.060 2.859 -3.203 1.00 0.00 S ATOM 0 H CYS A 12 5.980 2.763 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 12 7.453 4.409 -3.486 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.330 4.143 -4.769 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.134 2.638 -4.370 1.00 0.00 H new ATOM 0 HG CYS A 12 4.345 2.146 -2.154 1.00 0.00 H new ATOM 162 N THR A 13 5.148 5.519 -1.470 1.00 0.00 N ATOM 163 CA THR A 13 4.494 6.696 -0.924 1.00 0.00 C ATOM 164 C THR A 13 3.282 7.099 -1.755 1.00 0.00 C ATOM 165 O THR A 13 3.050 8.281 -2.006 1.00 0.00 O ATOM 166 CB THR A 13 5.479 7.859 -0.811 1.00 0.00 C ATOM 167 OG1 THR A 13 5.483 8.644 -1.990 1.00 0.00 O ATOM 168 CG2 THR A 13 6.906 7.426 -0.543 1.00 0.00 C ATOM 0 H THR A 13 4.996 4.672 -0.923 1.00 0.00 H new ATOM 0 HA THR A 13 4.141 6.442 0.075 1.00 0.00 H new ATOM 0 HB THR A 13 5.127 8.436 0.044 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.910 8.142 -2.715 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.546 8.305 -0.476 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.948 6.873 0.396 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.251 6.787 -1.356 1.00 0.00 H new ATOM 176 N PHE A 14 2.503 6.105 -2.163 1.00 0.00 N ATOM 177 CA PHE A 14 1.307 6.347 -2.949 1.00 0.00 C ATOM 178 C PHE A 14 0.083 5.797 -2.234 1.00 0.00 C ATOM 179 O PHE A 14 0.197 5.013 -1.292 1.00 0.00 O ATOM 180 CB PHE A 14 1.437 5.698 -4.326 1.00 0.00 C ATOM 181 CG PHE A 14 0.289 5.996 -5.247 1.00 0.00 C ATOM 182 CD1 PHE A 14 0.027 7.295 -5.652 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.528 4.976 -5.709 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.028 7.572 -6.500 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.584 5.247 -6.558 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.834 6.546 -6.954 1.00 0.00 C ATOM 0 H PHE A 14 2.682 5.122 -1.960 1.00 0.00 H new ATOM 0 HA PHE A 14 1.189 7.423 -3.074 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.362 6.038 -4.792 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.521 4.618 -4.202 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.655 8.100 -5.301 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.337 3.958 -5.402 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.222 8.589 -6.807 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.213 4.444 -6.912 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.659 6.760 -7.618 1.00 0.00 H new ATOM 196 N MET A 15 -1.083 6.206 -2.698 1.00 0.00 N ATOM 197 CA MET A 15 -2.340 5.749 -2.118 1.00 0.00 C ATOM 198 C MET A 15 -2.749 4.435 -2.750 1.00 0.00 C ATOM 199 O MET A 15 -2.431 4.164 -3.908 1.00 0.00 O ATOM 200 CB MET A 15 -3.437 6.797 -2.308 1.00 0.00 C ATOM 201 CG MET A 15 -4.711 6.491 -1.538 1.00 0.00 C ATOM 202 SD MET A 15 -6.188 7.130 -2.354 1.00 0.00 S ATOM 203 CE MET A 15 -6.550 5.795 -3.490 1.00 0.00 C ATOM 0 H MET A 15 -1.190 6.856 -3.477 1.00 0.00 H new ATOM 0 HA MET A 15 -2.197 5.600 -1.048 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.057 7.769 -1.994 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.674 6.875 -3.369 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.806 5.412 -1.416 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.639 6.920 -0.539 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.630 5.691 -3.597 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.109 6.015 -4.462 1.00 0.00 H new ATOM 0 HE3 MET A 15 -6.132 4.865 -3.104 1.00 0.00 H new ATOM 213 N ASN A 16 -3.419 3.603 -1.972 1.00 0.00 N ATOM 214 CA ASN A 16 -3.828 2.298 -2.449 1.00 0.00 C ATOM 215 C ASN A 16 -5.234 1.935 -1.979 1.00 0.00 C ATOM 216 O ASN A 16 -5.650 2.308 -0.885 1.00 0.00 O ATOM 217 CB ASN A 16 -2.822 1.274 -1.949 1.00 0.00 C ATOM 218 CG ASN A 16 -2.622 0.135 -2.920 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.243 -0.916 -2.795 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.743 0.340 -3.894 1.00 0.00 N ATOM 0 H ASN A 16 -3.690 3.809 -1.010 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.854 2.310 -3.539 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.866 1.766 -1.770 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.159 0.876 -0.992 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.560 -0.394 -4.579 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.251 1.231 -3.957 1.00 0.00 H new ATOM 227 N GLN A 17 -5.958 1.196 -2.817 1.00 0.00 N ATOM 228 CA GLN A 17 -7.319 0.777 -2.494 1.00 0.00 C ATOM 229 C GLN A 17 -7.334 -0.184 -1.303 1.00 0.00 C ATOM 230 O GLN A 17 -6.297 -0.725 -0.919 1.00 0.00 O ATOM 231 CB GLN A 17 -7.962 0.122 -3.709 1.00 0.00 C ATOM 232 CG GLN A 17 -8.684 1.100 -4.622 1.00 0.00 C ATOM 233 CD GLN A 17 -10.102 1.388 -4.172 1.00 0.00 C ATOM 234 OE1 GLN A 17 -10.941 0.490 -4.108 1.00 0.00 O ATOM 235 NE2 GLN A 17 -10.378 2.648 -3.856 1.00 0.00 N ATOM 0 H GLN A 17 -5.624 0.875 -3.726 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.893 1.662 -2.218 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.192 -0.395 -4.282 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.670 -0.635 -3.370 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -8.124 2.034 -4.661 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.704 0.697 -5.635 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.652 3.361 -3.923 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.316 2.902 -3.546 1.00 0.00 H new ATOM 244 N PRO A 18 -8.517 -0.402 -0.696 1.00 0.00 N ATOM 245 CA PRO A 18 -8.662 -1.295 0.461 1.00 0.00 C ATOM 246 C PRO A 18 -8.587 -2.775 0.094 1.00 0.00 C ATOM 247 O PRO A 18 -8.626 -3.639 0.970 1.00 0.00 O ATOM 248 CB PRO A 18 -10.054 -0.954 0.992 1.00 0.00 C ATOM 249 CG PRO A 18 -10.807 -0.480 -0.202 1.00 0.00 C ATOM 250 CD PRO A 18 -9.802 0.212 -1.084 1.00 0.00 C ATOM 0 HA PRO A 18 -7.856 -1.149 1.180 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.531 -1.825 1.441 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.007 -0.184 1.762 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.274 -1.315 -0.724 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.606 0.202 0.087 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.019 0.053 -2.140 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.798 1.289 -0.918 1.00 0.00 H new ATOM 258 N GLY A 19 -8.481 -3.069 -1.198 1.00 0.00 N ATOM 259 CA GLY A 19 -8.405 -4.450 -1.637 1.00 0.00 C ATOM 260 C GLY A 19 -7.020 -4.830 -2.124 1.00 0.00 C ATOM 261 O GLY A 19 -6.690 -6.012 -2.221 1.00 0.00 O ATOM 0 H GLY A 19 -8.446 -2.377 -1.947 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.690 -5.106 -0.814 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.126 -4.613 -2.438 1.00 0.00 H new ATOM 265 N THR A 20 -6.211 -3.825 -2.434 1.00 0.00 N ATOM 266 CA THR A 20 -4.856 -4.050 -2.917 1.00 0.00 C ATOM 267 C THR A 20 -3.848 -3.982 -1.781 1.00 0.00 C ATOM 268 O THR A 20 -3.023 -3.074 -1.730 1.00 0.00 O ATOM 269 CB THR A 20 -4.499 -3.013 -3.978 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.248 -1.826 -3.791 1.00 0.00 O ATOM 271 CG2 THR A 20 -4.749 -3.491 -5.383 1.00 0.00 C ATOM 0 H THR A 20 -6.472 -2.842 -2.359 1.00 0.00 H new ATOM 0 HA THR A 20 -4.818 -5.048 -3.353 1.00 0.00 H new ATOM 0 HB THR A 20 -3.431 -2.830 -3.856 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.732 -1.196 -3.245 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.475 -2.707 -6.088 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.149 -4.380 -5.577 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.805 -3.733 -5.502 1.00 0.00 H new ATOM 279 N GLY A 21 -3.904 -4.949 -0.874 1.00 0.00 N ATOM 280 CA GLY A 21 -2.966 -4.962 0.232 1.00 0.00 C ATOM 281 C GLY A 21 -1.538 -4.825 -0.246 1.00 0.00 C ATOM 282 O GLY A 21 -0.690 -4.265 0.450 1.00 0.00 O ATOM 0 H GLY A 21 -4.575 -5.717 -0.883 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.200 -4.148 0.918 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.075 -5.891 0.791 1.00 0.00 H new ATOM 286 N HIS A 22 -1.274 -5.319 -1.450 1.00 0.00 N ATOM 287 CA HIS A 22 0.055 -5.229 -2.024 1.00 0.00 C ATOM 288 C HIS A 22 0.334 -3.780 -2.423 1.00 0.00 C ATOM 289 O HIS A 22 0.475 -2.925 -1.559 1.00 0.00 O ATOM 290 CB HIS A 22 0.194 -6.176 -3.219 1.00 0.00 C ATOM 291 CG HIS A 22 0.327 -7.616 -2.829 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.662 -8.310 -2.164 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.341 -8.494 -3.014 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.262 -9.551 -1.956 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.950 -9.689 -2.463 1.00 0.00 N ATOM 0 H HIS A 22 -1.962 -5.783 -2.042 1.00 0.00 H new ATOM 0 HA HIS A 22 0.793 -5.536 -1.283 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.676 -6.062 -3.866 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.066 -5.884 -3.804 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.282 -8.292 -3.504 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.829 -10.322 -1.456 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.505 -10.545 -2.448 1.00 0.00 H new ATOM 304 N CYS A 23 0.397 -3.493 -3.721 1.00 0.00 N ATOM 305 CA CYS A 23 0.635 -2.134 -4.182 1.00 0.00 C ATOM 306 C CYS A 23 0.817 -2.081 -5.692 1.00 0.00 C ATOM 307 O CYS A 23 1.359 -3.006 -6.299 1.00 0.00 O ATOM 308 CB CYS A 23 1.859 -1.532 -3.500 1.00 0.00 C ATOM 309 SG CYS A 23 1.552 0.083 -2.746 1.00 0.00 S ATOM 0 H CYS A 23 0.287 -4.181 -4.466 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.245 -1.548 -3.917 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.211 -2.221 -2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.661 -1.435 -4.232 1.00 0.00 H new ATOM 0 HG CYS A 23 0.953 -0.078 -1.604 1.00 0.00 H new ATOM 314 N GLU A 24 0.377 -0.981 -6.286 1.00 0.00 N ATOM 315 CA GLU A 24 0.505 -0.784 -7.720 1.00 0.00 C ATOM 316 C GLU A 24 1.688 0.131 -8.018 1.00 0.00 C ATOM 317 O GLU A 24 1.715 0.816 -9.040 1.00 0.00 O ATOM 318 CB GLU A 24 -0.783 -0.188 -8.295 1.00 0.00 C ATOM 319 CG GLU A 24 -1.590 -1.173 -9.125 1.00 0.00 C ATOM 320 CD GLU A 24 -1.419 -0.956 -10.615 1.00 0.00 C ATOM 321 OE1 GLU A 24 -0.499 -1.564 -11.202 1.00 0.00 O ATOM 322 OE2 GLU A 24 -2.204 -0.178 -11.197 1.00 0.00 O ATOM 0 H GLU A 24 -0.073 -0.209 -5.794 1.00 0.00 H new ATOM 0 HA GLU A 24 0.679 -1.751 -8.191 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.402 0.177 -7.476 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.531 0.674 -8.913 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.287 -2.189 -8.872 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.645 -1.081 -8.867 1.00 0.00 H new ATOM 329 N MET A 25 2.667 0.135 -7.113 1.00 0.00 N ATOM 330 CA MET A 25 3.851 0.960 -7.275 1.00 0.00 C ATOM 331 C MET A 25 5.096 0.145 -6.965 1.00 0.00 C ATOM 332 O MET A 25 5.931 -0.082 -7.840 1.00 0.00 O ATOM 333 CB MET A 25 3.779 2.185 -6.364 1.00 0.00 C ATOM 334 CG MET A 25 3.242 3.427 -7.055 1.00 0.00 C ATOM 335 SD MET A 25 1.497 3.284 -7.484 1.00 0.00 S ATOM 336 CE MET A 25 1.335 4.600 -8.689 1.00 0.00 C ATOM 0 H MET A 25 2.658 -0.426 -6.261 1.00 0.00 H new ATOM 0 HA MET A 25 3.900 1.303 -8.308 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.146 1.954 -5.508 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.775 2.398 -5.976 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.382 4.290 -6.404 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.820 3.613 -7.960 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.307 4.639 -9.049 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.593 5.552 -8.225 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.006 4.411 -9.527 1.00 0.00 H new ATOM 346 N CYS A 26 5.216 -0.305 -5.718 1.00 0.00 N ATOM 347 CA CYS A 26 6.357 -1.099 -5.321 1.00 0.00 C ATOM 348 C CYS A 26 6.170 -2.561 -5.718 1.00 0.00 C ATOM 349 O CYS A 26 7.066 -3.168 -6.306 1.00 0.00 O ATOM 350 CB CYS A 26 6.577 -0.992 -3.816 1.00 0.00 C ATOM 351 SG CYS A 26 5.086 -1.173 -2.813 1.00 0.00 S ATOM 0 H CYS A 26 4.538 -0.131 -4.976 1.00 0.00 H new ATOM 0 HA CYS A 26 7.235 -0.712 -5.838 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.295 -1.754 -3.514 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.029 -0.024 -3.598 1.00 0.00 H new ATOM 0 HG CYS A 26 5.047 -0.230 -1.919 1.00 0.00 H new ATOM 356 N SER A 27 5.007 -3.122 -5.368 1.00 0.00 N ATOM 357 CA SER A 27 4.678 -4.522 -5.652 1.00 0.00 C ATOM 358 C SER A 27 4.971 -5.357 -4.422 1.00 0.00 C ATOM 359 O SER A 27 5.421 -6.499 -4.507 1.00 0.00 O ATOM 360 CB SER A 27 5.455 -5.061 -6.853 1.00 0.00 C ATOM 361 OG SER A 27 4.846 -6.230 -7.374 1.00 0.00 O ATOM 0 H SER A 27 4.267 -2.617 -4.880 1.00 0.00 H new ATOM 0 HA SER A 27 3.619 -4.581 -5.903 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.506 -4.297 -7.629 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.480 -5.283 -6.557 1.00 0.00 H new ATOM 0 HG SER A 27 4.730 -6.886 -6.656 1.00 0.00 H new ATOM 367 N LEU A 28 4.725 -4.746 -3.273 1.00 0.00 N ATOM 368 CA LEU A 28 4.963 -5.363 -1.994 1.00 0.00 C ATOM 369 C LEU A 28 3.671 -5.432 -1.189 1.00 0.00 C ATOM 370 O LEU A 28 2.666 -4.842 -1.571 1.00 0.00 O ATOM 371 CB LEU A 28 6.000 -4.535 -1.252 1.00 0.00 C ATOM 372 CG LEU A 28 7.445 -5.018 -1.383 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.394 -4.024 -0.738 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.611 -6.397 -0.772 1.00 0.00 C ATOM 0 H LEU A 28 4.351 -3.799 -3.211 1.00 0.00 H new ATOM 0 HA LEU A 28 5.326 -6.381 -2.134 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.945 -3.508 -1.612 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.736 -4.517 -0.195 1.00 0.00 H new ATOM 0 HG LEU A 28 7.689 -5.090 -2.443 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.419 -4.381 -0.839 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.297 -3.056 -1.230 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.149 -3.920 0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.647 -6.719 -0.877 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.348 -6.361 0.285 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.958 -7.103 -1.284 1.00 0.00 H new ATOM 386 N PRO A 29 3.688 -6.150 -0.058 1.00 0.00 N ATOM 387 CA PRO A 29 2.518 -6.297 0.809 1.00 0.00 C ATOM 388 C PRO A 29 2.288 -5.078 1.697 1.00 0.00 C ATOM 389 O PRO A 29 3.194 -4.271 1.907 1.00 0.00 O ATOM 390 CB PRO A 29 2.875 -7.517 1.656 1.00 0.00 C ATOM 391 CG PRO A 29 4.363 -7.490 1.747 1.00 0.00 C ATOM 392 CD PRO A 29 4.859 -6.870 0.465 1.00 0.00 C ATOM 0 HA PRO A 29 1.595 -6.402 0.239 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.417 -7.462 2.643 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.523 -8.438 1.192 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.688 -6.909 2.610 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.762 -8.497 1.871 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.695 -6.194 0.646 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.208 -7.628 -0.236 1.00 0.00 H new ATOM 400 N ARG A 30 1.071 -4.954 2.223 1.00 0.00 N ATOM 401 CA ARG A 30 0.723 -3.838 3.096 1.00 0.00 C ATOM 402 C ARG A 30 1.408 -3.963 4.447 1.00 0.00 C ATOM 403 O ARG A 30 1.381 -3.039 5.261 1.00 0.00 O ATOM 404 CB ARG A 30 -0.793 -3.766 3.280 1.00 0.00 C ATOM 405 CG ARG A 30 -1.352 -2.357 3.188 1.00 0.00 C ATOM 406 CD ARG A 30 -2.873 -2.359 3.195 1.00 0.00 C ATOM 407 NE ARG A 30 -3.418 -3.276 4.194 1.00 0.00 N ATOM 408 CZ ARG A 30 -4.667 -3.737 4.175 1.00 0.00 C ATOM 409 NH1 ARG A 30 -5.503 -3.369 3.213 1.00 0.00 N ATOM 410 NH2 ARG A 30 -5.082 -4.568 5.121 1.00 0.00 N ATOM 0 H ARG A 30 0.310 -5.613 2.059 1.00 0.00 H new ATOM 0 HA ARG A 30 1.070 -2.919 2.624 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.272 -4.388 2.524 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.053 -4.188 4.251 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.984 -1.763 4.025 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.992 -1.880 2.276 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.235 -1.350 3.394 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.239 -2.640 2.208 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.805 -3.581 4.950 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.190 -2.730 2.483 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.459 -3.726 3.204 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.444 -4.854 5.864 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.039 -4.921 5.106 1.00 0.00 H new ATOM 424 N THR A 31 2.013 -5.112 4.678 1.00 0.00 N ATOM 425 CA THR A 31 2.704 -5.373 5.929 1.00 0.00 C ATOM 426 C THR A 31 3.918 -6.271 5.700 1.00 0.00 C ATOM 427 O THR A 31 4.945 -6.123 6.362 1.00 0.00 O ATOM 428 CB THR A 31 1.739 -6.022 6.925 1.00 0.00 C ATOM 429 OG1 THR A 31 0.766 -5.088 7.356 1.00 0.00 O ATOM 430 CG2 THR A 31 2.419 -6.577 8.160 1.00 0.00 C ATOM 0 H THR A 31 2.041 -5.885 4.013 1.00 0.00 H new ATOM 0 HA THR A 31 3.058 -4.427 6.339 1.00 0.00 H new ATOM 0 HB THR A 31 1.286 -6.852 6.382 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.157 -5.520 7.991 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.672 -7.020 8.818 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.142 -7.338 7.866 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.933 -5.772 8.685 1.00 0.00 H new