USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 197 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 13 CYS SG : rot -133:sc= -1.08 USER MOD Set 1.2: A 16 CYS SG : rot -62:sc= -5.51! USER MOD Set 1.3: A 27 CYS SG : rot 128:sc= -2.46! USER MOD Set 1.4: A 30 CYS SG : rot -16:sc= -2.29! USER MOD Single : A 12 GLN : amide:sc= -1.21 K(o=-1.2,f=-4.2!) USER MOD Single : A 17 THR OG1 : rot 16:sc= 0.718 USER MOD Single : A 20 ASN : amide:sc= -3.05 X(o=-3,f=-3.4) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -9.278 0.183 2.645 1.00 0.00 N ATOM 81 CA VAL A 9 -8.428 0.985 1.773 1.00 0.00 C ATOM 82 C VAL A 9 -7.290 0.150 1.195 1.00 0.00 C ATOM 83 O VAL A 9 -7.194 -1.049 1.452 1.00 0.00 O ATOM 84 CB VAL A 9 -7.834 2.192 2.523 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.750 3.400 2.401 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.589 1.843 3.983 1.00 0.00 C ATOM 0 HA VAL A 9 -9.059 1.346 0.961 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.876 2.445 2.068 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.314 4.243 2.937 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.869 3.661 1.350 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.724 3.163 2.829 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.169 2.707 4.498 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.532 1.563 4.453 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.890 1.009 4.045 1.00 0.00 H new ATOM 96 N GLY A 10 -6.429 0.793 0.412 1.00 0.00 N ATOM 97 CA GLY A 10 -5.309 0.095 -0.190 1.00 0.00 C ATOM 98 C GLY A 10 -5.694 -0.626 -1.467 1.00 0.00 C ATOM 99 O GLY A 10 -6.858 -0.975 -1.663 1.00 0.00 O ATOM 0 H GLY A 10 -6.488 1.785 0.184 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.513 0.808 -0.405 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.908 -0.625 0.523 1.00 0.00 H new ATOM 103 N TRP A 11 -4.715 -0.849 -2.336 1.00 0.00 N ATOM 104 CA TRP A 11 -4.958 -1.532 -3.602 1.00 0.00 C ATOM 105 C TRP A 11 -4.706 -3.030 -3.469 1.00 0.00 C ATOM 106 O TRP A 11 -3.588 -3.457 -3.186 1.00 0.00 O ATOM 107 CB TRP A 11 -4.068 -0.948 -4.699 1.00 0.00 C ATOM 108 CG TRP A 11 -2.618 -0.897 -4.323 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.970 0.127 -3.693 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.636 -1.912 -4.556 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.644 -0.191 -3.520 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.414 -1.437 -4.040 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.670 -3.178 -5.148 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.760 -2.183 -4.100 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.504 -3.917 -5.207 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.697 -3.419 -4.685 1.00 0.00 C ATOM 0 H TRP A 11 -3.746 -0.567 -2.188 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.003 -1.381 -3.873 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.180 -1.545 -5.604 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.410 0.059 -4.937 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.432 1.051 -3.377 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.055 0.404 -3.076 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.591 -3.571 -5.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.687 -1.800 -3.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.519 -4.896 -5.664 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.591 -4.022 -4.745 1.00 0.00 H new ATOM 127 N GLN A 12 -5.753 -3.822 -3.677 1.00 0.00 N ATOM 128 CA GLN A 12 -5.644 -5.273 -3.579 1.00 0.00 C ATOM 129 C GLN A 12 -4.729 -5.824 -4.669 1.00 0.00 C ATOM 130 O GLN A 12 -5.051 -5.759 -5.855 1.00 0.00 O ATOM 131 CB GLN A 12 -7.027 -5.918 -3.683 1.00 0.00 C ATOM 132 CG GLN A 12 -7.190 -7.151 -2.809 1.00 0.00 C ATOM 133 CD GLN A 12 -8.636 -7.419 -2.443 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.991 -7.469 -1.265 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.481 -7.594 -3.452 1.00 0.00 N ATOM 0 H GLN A 12 -6.686 -3.484 -3.914 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.211 -5.515 -2.609 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.783 -5.184 -3.406 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.214 -6.191 -4.721 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.785 -8.018 -3.331 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.606 -7.026 -1.897 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.144 -7.544 -4.414 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.467 -7.778 -3.266 1.00 0.00 H new ATOM 144 N CYS A 13 -3.588 -6.366 -4.258 1.00 0.00 N ATOM 145 CA CYS A 13 -2.626 -6.928 -5.198 1.00 0.00 C ATOM 146 C CYS A 13 -3.335 -7.711 -6.299 1.00 0.00 C ATOM 147 O CYS A 13 -4.145 -8.600 -6.040 1.00 0.00 O ATOM 148 CB CYS A 13 -1.638 -7.839 -4.465 1.00 0.00 C ATOM 149 SG CYS A 13 -0.001 -7.949 -5.257 1.00 0.00 S ATOM 0 H CYS A 13 -3.307 -6.428 -3.279 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.080 -6.104 -5.657 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.513 -7.475 -3.445 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.065 -8.840 -4.397 1.00 0.00 H new ATOM 0 HG CYS A 13 0.363 -9.195 -5.331 1.00 0.00 H new ATOM 154 N PRO A 14 -3.023 -7.373 -7.559 1.00 0.00 N ATOM 155 CA PRO A 14 -3.618 -8.031 -8.726 1.00 0.00 C ATOM 156 C PRO A 14 -3.136 -9.469 -8.889 1.00 0.00 C ATOM 157 O PRO A 14 -3.455 -10.133 -9.874 1.00 0.00 O ATOM 158 CB PRO A 14 -3.142 -7.172 -9.900 1.00 0.00 C ATOM 159 CG PRO A 14 -1.882 -6.538 -9.419 1.00 0.00 C ATOM 160 CD PRO A 14 -2.065 -6.322 -7.942 1.00 0.00 C ATOM 0 HA PRO A 14 -4.703 -8.102 -8.644 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.966 -7.778 -10.788 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.885 -6.421 -10.168 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.023 -7.179 -9.616 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.700 -5.594 -9.932 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.123 -6.421 -7.402 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.453 -5.327 -7.727 1.00 0.00 H new ATOM 168 N GLY A 15 -2.366 -9.944 -7.914 1.00 0.00 N ATOM 169 CA GLY A 15 -1.852 -11.300 -7.969 1.00 0.00 C ATOM 170 C GLY A 15 -2.184 -12.096 -6.722 1.00 0.00 C ATOM 171 O GLY A 15 -2.650 -13.233 -6.808 1.00 0.00 O ATOM 0 H GLY A 15 -2.089 -9.414 -7.088 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.265 -11.807 -8.841 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.770 -11.270 -8.100 1.00 0.00 H new ATOM 175 N CYS A 16 -1.942 -11.500 -5.560 1.00 0.00 N ATOM 176 CA CYS A 16 -2.216 -12.160 -4.289 1.00 0.00 C ATOM 177 C CYS A 16 -3.367 -11.476 -3.557 1.00 0.00 C ATOM 178 O CYS A 16 -3.708 -11.843 -2.432 1.00 0.00 O ATOM 179 CB CYS A 16 -0.964 -12.158 -3.410 1.00 0.00 C ATOM 180 SG CYS A 16 -0.536 -10.523 -2.729 1.00 0.00 S ATOM 0 H CYS A 16 -1.556 -10.560 -5.472 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.504 -13.190 -4.498 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.111 -12.856 -2.586 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.122 -12.528 -3.995 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.282 -9.700 -3.703 1.00 0.00 H new ATOM 185 N THR A 17 -3.963 -10.478 -4.204 1.00 0.00 N ATOM 186 CA THR A 17 -5.074 -9.742 -3.615 1.00 0.00 C ATOM 187 C THR A 17 -4.751 -9.306 -2.190 1.00 0.00 C ATOM 188 O THR A 17 -5.618 -9.319 -1.315 1.00 0.00 O ATOM 189 CB THR A 17 -6.363 -10.585 -3.603 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.164 -11.772 -2.827 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.777 -10.961 -5.017 1.00 0.00 C ATOM 0 H THR A 17 -3.694 -10.162 -5.136 1.00 0.00 H new ATOM 0 HA THR A 17 -5.232 -8.859 -4.235 1.00 0.00 H new ATOM 0 HB THR A 17 -7.158 -9.988 -3.156 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.359 -11.672 -2.277 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.690 -11.556 -4.983 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.956 -10.055 -5.597 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.983 -11.542 -5.486 1.00 0.00 H new ATOM 199 N PHE A 18 -3.500 -8.921 -1.963 1.00 0.00 N ATOM 200 CA PHE A 18 -3.063 -8.482 -0.643 1.00 0.00 C ATOM 201 C PHE A 18 -3.266 -6.978 -0.476 1.00 0.00 C ATOM 202 O PHE A 18 -2.361 -6.186 -0.743 1.00 0.00 O ATOM 203 CB PHE A 18 -1.591 -8.837 -0.425 1.00 0.00 C ATOM 204 CG PHE A 18 -1.023 -8.283 0.851 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.312 -8.878 2.068 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.201 -7.168 0.832 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.791 -8.371 3.244 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.323 -6.657 2.004 1.00 0.00 C ATOM 209 CZ PHE A 18 0.027 -7.259 3.212 1.00 0.00 C ATOM 0 H PHE A 18 -2.771 -8.904 -2.676 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.668 -8.998 0.103 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.484 -9.922 -0.420 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.007 -8.463 -1.266 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.952 -9.748 2.099 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.033 -6.693 -0.109 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.024 -8.844 4.187 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.963 -5.788 1.976 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.435 -6.861 4.129 1.00 0.00 H new ATOM 219 N ILE A 19 -4.458 -6.594 -0.033 1.00 0.00 N ATOM 220 CA ILE A 19 -4.779 -5.187 0.171 1.00 0.00 C ATOM 221 C ILE A 19 -3.551 -4.402 0.621 1.00 0.00 C ATOM 222 O ILE A 19 -3.211 -4.388 1.803 1.00 0.00 O ATOM 223 CB ILE A 19 -5.898 -5.010 1.214 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.210 -5.601 0.692 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.074 -3.538 1.558 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.798 -4.833 -0.472 1.00 0.00 C ATOM 0 H ILE A 19 -5.217 -7.237 0.191 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.123 -4.800 -0.788 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.616 -5.544 2.121 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.038 -6.633 0.386 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.936 -5.626 1.504 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.868 -3.429 2.296 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.143 -3.146 1.967 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.337 -2.983 0.658 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.726 -5.308 -0.790 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.002 -3.807 -0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.090 -4.830 -1.301 1.00 0.00 H new ATOM 238 N ASN A 20 -2.892 -3.749 -0.330 1.00 0.00 N ATOM 239 CA ASN A 20 -1.702 -2.960 -0.031 1.00 0.00 C ATOM 240 C ASN A 20 -2.054 -1.484 0.130 1.00 0.00 C ATOM 241 O ASN A 20 -2.758 -0.907 -0.700 1.00 0.00 O ATOM 242 CB ASN A 20 -0.661 -3.129 -1.140 1.00 0.00 C ATOM 243 CG ASN A 20 0.090 -4.442 -1.031 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.889 -4.639 -0.116 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.163 -5.347 -1.969 1.00 0.00 N ATOM 0 H ASN A 20 -3.161 -3.750 -1.314 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.284 -3.320 0.909 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.155 -3.075 -2.110 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.049 -2.303 -1.098 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.313 -6.249 -1.949 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.834 -5.140 -2.709 1.00 0.00 H new ATOM 252 N LYS A 21 -1.560 -0.878 1.204 1.00 0.00 N ATOM 253 CA LYS A 21 -1.820 0.531 1.475 1.00 0.00 C ATOM 254 C LYS A 21 -1.692 1.363 0.203 1.00 0.00 C ATOM 255 O LYS A 21 -0.914 1.047 -0.698 1.00 0.00 O ATOM 256 CB LYS A 21 -0.851 1.054 2.538 1.00 0.00 C ATOM 257 CG LYS A 21 -0.971 0.341 3.874 1.00 0.00 C ATOM 258 CD LYS A 21 0.042 0.864 4.879 1.00 0.00 C ATOM 259 CE LYS A 21 1.413 0.241 4.665 1.00 0.00 C ATOM 260 NZ LYS A 21 2.465 0.930 5.461 1.00 0.00 N ATOM 0 H LYS A 21 -0.977 -1.341 1.901 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.841 0.621 1.846 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.170 0.949 2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.028 2.119 2.687 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.978 0.474 4.269 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.823 -0.729 3.731 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.116 1.948 4.792 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.303 0.649 5.890 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.380 -0.813 4.941 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.671 0.285 3.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.385 0.476 5.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.514 1.930 5.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.233 0.866 6.473 1.00 0.00 H new ATOM 274 N PRO A 22 -2.471 2.452 0.126 1.00 0.00 N ATOM 275 CA PRO A 22 -2.461 3.352 -1.031 1.00 0.00 C ATOM 276 C PRO A 22 -1.166 4.151 -1.133 1.00 0.00 C ATOM 277 O PRO A 22 -0.990 4.955 -2.049 1.00 0.00 O ATOM 278 CB PRO A 22 -3.645 4.285 -0.766 1.00 0.00 C ATOM 279 CG PRO A 22 -3.814 4.270 0.714 1.00 0.00 C ATOM 280 CD PRO A 22 -3.421 2.889 1.162 1.00 0.00 C ATOM 0 HA PRO A 22 -2.533 2.806 -1.972 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.445 5.292 -1.132 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.545 3.935 -1.271 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.187 5.026 1.186 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.845 4.492 0.991 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.960 2.903 2.150 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.284 2.225 1.222 1.00 0.00 H new ATOM 288 N THR A 23 -0.260 3.924 -0.187 1.00 0.00 N ATOM 289 CA THR A 23 1.019 4.623 -0.170 1.00 0.00 C ATOM 290 C THR A 23 2.143 3.726 -0.676 1.00 0.00 C ATOM 291 O THR A 23 3.172 4.210 -1.147 1.00 0.00 O ATOM 292 CB THR A 23 1.370 5.116 1.247 1.00 0.00 C ATOM 293 OG1 THR A 23 1.344 4.021 2.168 1.00 0.00 O ATOM 294 CG2 THR A 23 0.396 6.192 1.702 1.00 0.00 C ATOM 0 H THR A 23 -0.388 3.261 0.578 1.00 0.00 H new ATOM 0 HA THR A 23 0.918 5.483 -0.832 1.00 0.00 H new ATOM 0 HB THR A 23 2.372 5.543 1.221 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.570 4.343 3.066 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.664 6.525 2.705 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.441 7.037 1.015 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.616 5.786 1.712 1.00 0.00 H new ATOM 302 N ARG A 24 1.938 2.416 -0.578 1.00 0.00 N ATOM 303 CA ARG A 24 2.935 1.452 -1.026 1.00 0.00 C ATOM 304 C ARG A 24 2.596 0.927 -2.418 1.00 0.00 C ATOM 305 O ARG A 24 1.724 0.075 -2.592 1.00 0.00 O ATOM 306 CB ARG A 24 3.029 0.287 -0.039 1.00 0.00 C ATOM 307 CG ARG A 24 4.250 -0.594 -0.250 1.00 0.00 C ATOM 308 CD ARG A 24 4.037 -1.987 0.322 1.00 0.00 C ATOM 309 NE ARG A 24 4.463 -2.077 1.716 1.00 0.00 N ATOM 310 CZ ARG A 24 5.716 -2.318 2.087 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.660 -2.491 1.173 1.00 0.00 N ATOM 312 NH2 ARG A 24 6.025 -2.386 3.376 1.00 0.00 N ATOM 0 H ARG A 24 1.091 1.999 -0.193 1.00 0.00 H new ATOM 0 HA ARG A 24 3.899 1.959 -1.072 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.048 0.683 0.976 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.131 -0.325 -0.126 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.468 -0.666 -1.315 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.118 -0.134 0.223 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.982 -2.252 0.247 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.591 -2.712 -0.274 1.00 0.00 H new ATOM 0 HE ARG A 24 3.761 -1.948 2.444 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.426 -2.439 0.182 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.621 -2.676 1.461 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.301 -2.253 4.082 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.987 -2.571 3.661 1.00 0.00 H new ATOM 326 N PRO A 25 3.301 1.445 -3.434 1.00 0.00 N ATOM 327 CA PRO A 25 3.093 1.044 -4.829 1.00 0.00 C ATOM 328 C PRO A 25 3.566 -0.380 -5.099 1.00 0.00 C ATOM 329 O PRO A 25 3.532 -0.851 -6.235 1.00 0.00 O ATOM 330 CB PRO A 25 3.938 2.047 -5.617 1.00 0.00 C ATOM 331 CG PRO A 25 4.994 2.485 -4.662 1.00 0.00 C ATOM 332 CD PRO A 25 4.356 2.464 -3.301 1.00 0.00 C ATOM 0 HA PRO A 25 2.038 1.049 -5.101 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.373 1.587 -6.505 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.337 2.890 -5.957 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.855 1.818 -4.700 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.354 3.484 -4.909 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.074 2.200 -2.525 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.943 3.437 -3.036 1.00 0.00 H new ATOM 340 N GLY A 26 4.008 -1.062 -4.046 1.00 0.00 N ATOM 341 CA GLY A 26 4.482 -2.426 -4.191 1.00 0.00 C ATOM 342 C GLY A 26 3.762 -3.391 -3.270 1.00 0.00 C ATOM 343 O GLY A 26 3.064 -2.974 -2.345 1.00 0.00 O ATOM 0 H GLY A 26 4.046 -0.694 -3.095 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.348 -2.746 -5.224 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.551 -2.460 -3.983 1.00 0.00 H new ATOM 347 N CYS A 27 3.930 -4.685 -3.522 1.00 0.00 N ATOM 348 CA CYS A 27 3.290 -5.712 -2.710 1.00 0.00 C ATOM 349 C CYS A 27 4.264 -6.277 -1.680 1.00 0.00 C ATOM 350 O CYS A 27 5.477 -6.110 -1.802 1.00 0.00 O ATOM 351 CB CYS A 27 2.762 -6.839 -3.600 1.00 0.00 C ATOM 352 SG CYS A 27 2.598 -8.443 -2.751 1.00 0.00 S ATOM 0 H CYS A 27 4.505 -5.047 -4.283 1.00 0.00 H new ATOM 0 HA CYS A 27 2.455 -5.253 -2.181 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.789 -6.549 -3.996 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.431 -6.958 -4.452 1.00 0.00 H new ATOM 0 HG CYS A 27 1.397 -8.907 -2.929 1.00 0.00 H new ATOM 357 N GLU A 28 3.722 -6.944 -0.666 1.00 0.00 N ATOM 358 CA GLU A 28 4.543 -7.532 0.386 1.00 0.00 C ATOM 359 C GLU A 28 4.616 -9.049 0.236 1.00 0.00 C ATOM 360 O GLU A 28 5.676 -9.650 0.406 1.00 0.00 O ATOM 361 CB GLU A 28 3.983 -7.171 1.763 1.00 0.00 C ATOM 362 CG GLU A 28 4.748 -7.800 2.916 1.00 0.00 C ATOM 363 CD GLU A 28 6.208 -7.391 2.938 1.00 0.00 C ATOM 364 OE1 GLU A 28 6.484 -6.188 3.127 1.00 0.00 O ATOM 365 OE2 GLU A 28 7.075 -8.274 2.767 1.00 0.00 O ATOM 0 H GLU A 28 2.719 -7.091 -0.551 1.00 0.00 H new ATOM 0 HA GLU A 28 5.551 -7.126 0.294 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.996 -6.087 1.878 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.941 -7.485 1.816 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.280 -7.513 3.858 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.679 -8.885 2.844 1.00 0.00 H new ATOM 372 N MET A 29 3.480 -9.661 -0.083 1.00 0.00 N ATOM 373 CA MET A 29 3.414 -11.107 -0.257 1.00 0.00 C ATOM 374 C MET A 29 4.216 -11.545 -1.478 1.00 0.00 C ATOM 375 O MET A 29 5.327 -12.061 -1.351 1.00 0.00 O ATOM 376 CB MET A 29 1.959 -11.560 -0.399 1.00 0.00 C ATOM 377 CG MET A 29 1.150 -11.415 0.880 1.00 0.00 C ATOM 378 SD MET A 29 1.216 -12.890 1.914 1.00 0.00 S ATOM 379 CE MET A 29 2.088 -12.261 3.347 1.00 0.00 C ATOM 0 H MET A 29 2.593 -9.178 -0.226 1.00 0.00 H new ATOM 0 HA MET A 29 3.848 -11.574 0.627 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.482 -10.980 -1.189 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.941 -12.603 -0.714 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.523 -10.562 1.447 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.112 -11.200 0.626 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.207 -13.059 4.080 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.070 -11.897 3.045 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.518 -11.444 3.790 1.00 0.00 H new ATOM 389 N CYS A 30 3.647 -11.337 -2.660 1.00 0.00 N ATOM 390 CA CYS A 30 4.308 -11.711 -3.904 1.00 0.00 C ATOM 391 C CYS A 30 5.095 -10.535 -4.477 1.00 0.00 C ATOM 392 O CYS A 30 5.438 -10.522 -5.660 1.00 0.00 O ATOM 393 CB CYS A 30 3.280 -12.198 -4.927 1.00 0.00 C ATOM 394 SG CYS A 30 2.118 -10.910 -5.484 1.00 0.00 S ATOM 0 H CYS A 30 2.728 -10.911 -2.783 1.00 0.00 H new ATOM 0 HA CYS A 30 5.005 -12.520 -3.686 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.807 -12.597 -5.794 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.713 -13.021 -4.493 1.00 0.00 H new ATOM 0 HG CYS A 30 2.160 -9.903 -4.663 1.00 0.00 H new ATOM 399 N CYS A 31 5.376 -9.551 -3.631 1.00 0.00 N ATOM 400 CA CYS A 31 6.121 -8.370 -4.053 1.00 0.00 C ATOM 401 C CYS A 31 5.800 -8.013 -5.500 1.00 0.00 C ATOM 402 O CYS A 31 6.664 -7.542 -6.240 1.00 0.00 O ATOM 403 CB CYS A 31 7.623 -8.605 -3.894 1.00 0.00 C ATOM 404 SG CYS A 31 8.214 -8.481 -2.189 1.00 0.00 S ATOM 0 H CYS A 31 5.100 -9.547 -2.649 1.00 0.00 H new ATOM 0 HA CYS A 31 5.822 -7.536 -3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.868 -9.594 -4.281 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.160 -7.881 -4.507 1.00 0.00 H new ATOM 0 HG CYS A 31 9.495 -8.697 -2.157 1.00 0.00 H new ATOM 410 N ARG A 32 4.553 -8.241 -5.898 1.00 0.00 N ATOM 411 CA ARG A 32 4.119 -7.946 -7.259 1.00 0.00 C ATOM 412 C ARG A 32 3.831 -6.457 -7.427 1.00 0.00 C ATOM 413 O ARG A 32 2.927 -5.914 -6.793 1.00 0.00 O ATOM 414 CB ARG A 32 2.871 -8.760 -7.606 1.00 0.00 C ATOM 415 CG ARG A 32 2.285 -8.424 -8.968 1.00 0.00 C ATOM 416 CD ARG A 32 1.310 -9.494 -9.434 1.00 0.00 C ATOM 417 NE ARG A 32 0.576 -9.084 -10.628 1.00 0.00 N ATOM 418 CZ ARG A 32 1.058 -9.195 -11.861 1.00 0.00 C ATOM 419 NH1 ARG A 32 2.267 -9.701 -12.060 1.00 0.00 N ATOM 420 NH2 ARG A 32 0.330 -8.799 -12.897 1.00 0.00 N ATOM 0 H ARG A 32 3.825 -8.629 -5.298 1.00 0.00 H new ATOM 0 HA ARG A 32 4.925 -8.221 -7.939 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.120 -9.821 -7.578 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.113 -8.591 -6.842 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.775 -7.462 -8.919 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.090 -8.321 -9.696 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.855 -10.415 -9.642 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.605 -9.715 -8.633 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.358 -8.691 -10.509 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.829 -10.006 -11.266 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.635 -9.785 -13.008 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.600 -8.409 -12.747 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.701 -8.885 -13.843 1.00 0.00 H new ATOM 434 N ALA A 33 4.607 -5.803 -8.285 1.00 0.00 N ATOM 435 CA ALA A 33 4.434 -4.378 -8.537 1.00 0.00 C ATOM 436 C ALA A 33 2.957 -4.012 -8.634 1.00 0.00 C ATOM 437 O ALA A 33 2.153 -4.776 -9.168 1.00 0.00 O ATOM 438 CB ALA A 33 5.164 -3.976 -9.811 1.00 0.00 C ATOM 0 H ALA A 33 5.361 -6.237 -8.817 1.00 0.00 H new ATOM 0 HA ALA A 33 4.862 -3.831 -7.697 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.027 -2.909 -9.988 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.227 -4.192 -9.705 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.762 -4.538 -10.654 1.00 0.00 H new ATOM 444 N ARG A 34 2.607 -2.841 -8.113 1.00 0.00 N ATOM 445 CA ARG A 34 1.226 -2.375 -8.138 1.00 0.00 C ATOM 446 C ARG A 34 0.756 -2.145 -9.572 1.00 0.00 C ATOM 447 O ARG A 34 1.502 -1.665 -10.426 1.00 0.00 O ATOM 448 CB ARG A 34 1.085 -1.084 -7.331 1.00 0.00 C ATOM 449 CG ARG A 34 -0.314 -0.492 -7.367 1.00 0.00 C ATOM 450 CD ARG A 34 -0.304 0.985 -7.005 1.00 0.00 C ATOM 451 NE ARG A 34 0.162 1.817 -8.111 1.00 0.00 N ATOM 452 CZ ARG A 34 -0.154 3.100 -8.250 1.00 0.00 C ATOM 453 NH1 ARG A 34 -0.933 3.694 -7.357 1.00 0.00 N ATOM 454 NH2 ARG A 34 0.309 3.790 -9.284 1.00 0.00 N ATOM 0 H ARG A 34 3.261 -2.197 -7.668 1.00 0.00 H new ATOM 0 HA ARG A 34 0.601 -3.146 -7.688 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.360 -1.282 -6.295 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.792 -0.348 -7.714 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.739 -0.621 -8.362 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.957 -1.033 -6.673 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.309 1.294 -6.717 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.338 1.141 -6.138 1.00 0.00 H new ATOM 0 HE ARG A 34 0.763 1.390 -8.816 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.291 3.166 -6.561 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.174 4.679 -7.466 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.908 3.336 -9.973 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.066 4.775 -9.390 1.00 0.00 H new ATOM 468 N PRO A 35 -0.509 -2.496 -9.844 1.00 0.00 N ATOM 469 CA PRO A 35 -1.107 -2.336 -11.173 1.00 0.00 C ATOM 470 C PRO A 35 -1.331 -0.873 -11.536 1.00 0.00 C ATOM 471 O PRO A 35 -1.849 -0.097 -10.733 1.00 0.00 O ATOM 472 CB PRO A 35 -2.446 -3.068 -11.050 1.00 0.00 C ATOM 473 CG PRO A 35 -2.772 -3.019 -9.598 1.00 0.00 C ATOM 474 CD PRO A 35 -1.455 -3.074 -8.875 1.00 0.00 C ATOM 0 HA PRO A 35 -0.462 -2.728 -11.960 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.219 -2.582 -11.646 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.369 -4.096 -11.404 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.315 -2.107 -9.351 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.409 -3.856 -9.313 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.481 -2.501 -7.948 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.184 -4.096 -8.610 1.00 0.00 H new