USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 263 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 27 LYS NZ :NH3+ 163:sc= 0.683 (180deg=-0.345) USER MOD Set 1.2: A 36 TYR OH : rot -94:sc= -2.1 USER MOD Set 2.1: A 6 SER OG : rot 180:sc=-0.00262 USER MOD Set 2.2: A 31 SER OG : rot -49:sc= 0.849 USER MOD Set 3.1: A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 30 ASN : amide:sc= -0.195 K(o=-0.19,f=-2.3) USER MOD Single : A 3 THR OG1 : rot -55:sc= 0.477 USER MOD Single : A 4 ASN :FLIP amide:sc= 0.919 F(o=-0.33,f=0.92) USER MOD Single : A 8 SER OG : rot -51:sc= 0.703 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.361 USER MOD Single : A 12 GLN : amide:sc= -0.81 X(o=-0.81,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.214) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PHE A 2 3.859 -0.623 -1.250 1.00 1.00 N ATOM 16 CA PHE A 2 5.226 -1.180 -1.222 1.00 1.00 C ATOM 17 C PHE A 2 6.097 -0.355 -0.269 1.00 1.00 C ATOM 18 O PHE A 2 5.742 0.727 0.128 1.00 1.00 O ATOM 19 CB PHE A 2 5.761 -1.116 -2.638 1.00 1.00 C ATOM 20 CG PHE A 2 5.798 -2.472 -3.380 1.00 1.00 C ATOM 21 CD1 PHE A 2 5.045 -3.575 -2.998 1.00 1.00 C ATOM 22 CD2 PHE A 2 6.620 -2.589 -4.491 1.00 1.00 C ATOM 23 CE1 PHE A 2 5.118 -4.756 -3.708 1.00 1.00 C ATOM 24 CE2 PHE A 2 6.689 -3.770 -5.199 1.00 1.00 C ATOM 25 CZ PHE A 2 5.938 -4.856 -4.807 1.00 1.00 C ATOM 0 HA PHE A 2 5.231 -2.210 -0.865 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.148 -0.421 -3.212 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.770 -0.705 -2.612 1.00 1.00 H new ATOM 0 HD1 PHE A 2 4.396 -3.508 -2.137 1.00 1.00 H new ATOM 0 HD2 PHE A 2 7.214 -1.744 -4.806 1.00 1.00 H new ATOM 0 HE1 PHE A 2 4.528 -5.606 -3.399 1.00 1.00 H new ATOM 0 HE2 PHE A 2 7.333 -3.844 -6.063 1.00 1.00 H new ATOM 0 HZ PHE A 2 5.993 -5.782 -5.360 1.00 1.00 H new ATOM 35 N THR A 3 7.221 -0.937 0.037 1.00 1.00 N ATOM 36 CA THR A 3 8.210 -0.286 0.953 1.00 1.00 C ATOM 37 C THR A 3 9.589 -0.428 0.313 1.00 1.00 C ATOM 38 O THR A 3 9.731 -1.038 -0.722 1.00 1.00 O ATOM 39 CB THR A 3 8.197 -0.982 2.338 1.00 1.00 C ATOM 40 OG1 THR A 3 8.749 -2.267 2.108 1.00 1.00 O ATOM 41 CG2 THR A 3 6.742 -1.257 2.809 1.00 1.00 C ATOM 0 H THR A 3 7.505 -1.852 -0.313 1.00 1.00 H new ATOM 0 HA THR A 3 7.958 0.764 1.101 1.00 1.00 H new ATOM 0 HB THR A 3 8.720 -0.366 3.069 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.240 -2.720 1.404 1.00 1.00 H new ATOM 0 HG21 THR A 3 6.761 -1.746 3.783 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.200 -0.314 2.887 1.00 1.00 H new ATOM 0 HG23 THR A 3 6.242 -1.904 2.088 1.00 1.00 H new ATOM 49 N ASN A 4 10.566 0.138 0.966 1.00 1.00 N ATOM 50 CA ASN A 4 11.958 0.065 0.437 1.00 1.00 C ATOM 51 C ASN A 4 12.907 -0.410 1.537 1.00 1.00 C ATOM 52 O ASN A 4 14.073 -0.061 1.535 1.00 1.00 O ATOM 53 CB ASN A 4 12.310 1.472 -0.047 1.00 1.00 C ATOM 54 CG ASN A 4 13.464 1.444 -1.065 1.00 1.00 C ATOM 55 OD1 ASN A 4 13.228 1.827 -2.289 1.00 1.00 O flip ATOM 56 ND2 ASN A 4 14.585 1.078 -0.767 1.00 1.00 N flip ATOM 0 H ASN A 4 10.461 0.648 1.843 1.00 1.00 H new ATOM 0 HA ASN A 4 12.047 -0.647 -0.383 1.00 1.00 H new ATOM 0 HB2 ASN A 4 11.433 1.932 -0.502 1.00 1.00 H new ATOM 0 HB3 ASN A 4 12.589 2.092 0.805 1.00 1.00 H new ATOM 0 HD21 ASN A 4 14.786 0.775 0.186 1.00 1.00 H new ATOM 0 HD22 ASN A 4 15.324 1.074 -1.470 1.00 1.00 H new ATOM 63 N VAL A 5 12.401 -1.203 2.455 1.00 1.00 N ATOM 64 CA VAL A 5 13.264 -1.706 3.546 1.00 1.00 C ATOM 65 C VAL A 5 13.247 -3.224 3.580 1.00 1.00 C ATOM 66 O VAL A 5 12.254 -3.846 3.259 1.00 1.00 O ATOM 67 CB VAL A 5 12.759 -1.153 4.860 1.00 1.00 C ATOM 68 CG1 VAL A 5 12.999 0.365 4.933 1.00 1.00 C ATOM 69 CG2 VAL A 5 11.263 -1.447 5.072 1.00 1.00 C ATOM 0 H VAL A 5 11.431 -1.516 2.486 1.00 1.00 H new ATOM 0 HA VAL A 5 14.290 -1.381 3.376 1.00 1.00 H new ATOM 0 HB VAL A 5 13.318 -1.651 5.652 1.00 1.00 H new ATOM 0 HG11 VAL A 5 12.630 0.746 5.885 1.00 1.00 H new ATOM 0 HG12 VAL A 5 14.067 0.569 4.850 1.00 1.00 H new ATOM 0 HG13 VAL A 5 12.471 0.857 4.116 1.00 1.00 H new ATOM 0 HG21 VAL A 5 10.943 -1.032 6.028 1.00 1.00 H new ATOM 0 HG22 VAL A 5 10.685 -0.993 4.267 1.00 1.00 H new ATOM 0 HG23 VAL A 5 11.100 -2.525 5.072 1.00 1.00 H new ATOM 79 N SER A 6 14.369 -3.759 3.980 1.00 1.00 N ATOM 80 CA SER A 6 14.507 -5.240 4.067 1.00 1.00 C ATOM 81 C SER A 6 13.691 -5.790 5.245 1.00 1.00 C ATOM 82 O SER A 6 13.498 -5.101 6.230 1.00 1.00 O ATOM 83 CB SER A 6 15.994 -5.590 4.241 1.00 1.00 C ATOM 84 OG SER A 6 16.024 -7.011 4.220 1.00 1.00 O ATOM 0 H SER A 6 15.199 -3.231 4.251 1.00 1.00 H new ATOM 0 HA SER A 6 14.126 -5.694 3.152 1.00 1.00 H new ATOM 0 HB2 SER A 6 16.599 -5.167 3.439 1.00 1.00 H new ATOM 0 HB3 SER A 6 16.388 -5.197 5.178 1.00 1.00 H new ATOM 0 HG SER A 6 16.948 -7.320 4.325 1.00 1.00 H new ATOM 90 N CYS A 7 13.235 -7.009 5.104 1.00 1.00 N ATOM 91 CA CYS A 7 12.433 -7.660 6.188 1.00 1.00 C ATOM 92 C CYS A 7 12.929 -9.075 6.432 1.00 1.00 C ATOM 93 O CYS A 7 13.606 -9.658 5.607 1.00 1.00 O ATOM 94 CB CYS A 7 10.959 -7.732 5.794 1.00 1.00 C ATOM 95 SG CYS A 7 10.576 -8.430 4.171 1.00 1.00 S ATOM 0 H CYS A 7 13.385 -7.587 4.277 1.00 1.00 H new ATOM 0 HA CYS A 7 12.546 -7.061 7.092 1.00 1.00 H new ATOM 0 HB2 CYS A 7 10.435 -8.320 6.548 1.00 1.00 H new ATOM 0 HB3 CYS A 7 10.548 -6.723 5.834 1.00 1.00 H new ATOM 100 N SER A 8 12.554 -9.572 7.582 1.00 1.00 N ATOM 101 CA SER A 8 12.943 -10.949 7.988 1.00 1.00 C ATOM 102 C SER A 8 11.632 -11.680 8.339 1.00 1.00 C ATOM 103 O SER A 8 11.612 -12.511 9.227 1.00 1.00 O ATOM 104 CB SER A 8 13.902 -10.840 9.198 1.00 1.00 C ATOM 105 OG SER A 8 14.298 -12.181 9.461 1.00 1.00 O ATOM 0 H SER A 8 11.986 -9.071 8.265 1.00 1.00 H new ATOM 0 HA SER A 8 13.465 -11.502 7.207 1.00 1.00 H new ATOM 0 HB2 SER A 8 14.761 -10.210 8.968 1.00 1.00 H new ATOM 0 HB3 SER A 8 13.404 -10.397 10.060 1.00 1.00 H new ATOM 0 HG SER A 8 13.502 -12.748 9.536 1.00 1.00 H new ATOM 111 N ALA A 9 10.598 -11.316 7.599 1.00 1.00 N ATOM 112 CA ALA A 9 9.188 -11.855 7.700 1.00 1.00 C ATOM 113 C ALA A 9 8.159 -10.737 7.925 1.00 1.00 C ATOM 114 O ALA A 9 8.502 -9.638 8.317 1.00 1.00 O ATOM 115 CB ALA A 9 9.004 -12.854 8.877 1.00 1.00 C ATOM 0 H ALA A 9 10.687 -10.608 6.870 1.00 1.00 H new ATOM 0 HA ALA A 9 9.024 -12.358 6.747 1.00 1.00 H new ATOM 0 HB1 ALA A 9 7.973 -13.206 8.898 1.00 1.00 H new ATOM 0 HB2 ALA A 9 9.674 -13.703 8.742 1.00 1.00 H new ATOM 0 HB3 ALA A 9 9.236 -12.355 9.818 1.00 1.00 H new ATOM 121 N SER A 10 6.922 -11.086 7.657 1.00 1.00 N ATOM 122 CA SER A 10 5.759 -10.150 7.812 1.00 1.00 C ATOM 123 C SER A 10 5.795 -9.416 9.156 1.00 1.00 C ATOM 124 O SER A 10 5.422 -8.265 9.242 1.00 1.00 O ATOM 125 CB SER A 10 4.456 -10.955 7.693 1.00 1.00 C ATOM 126 OG SER A 10 4.507 -11.481 6.375 1.00 1.00 O ATOM 0 H SER A 10 6.662 -12.015 7.325 1.00 1.00 H new ATOM 0 HA SER A 10 5.815 -9.396 7.027 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.405 -11.748 8.439 1.00 1.00 H new ATOM 0 HB3 SER A 10 3.580 -10.323 7.839 1.00 1.00 H new ATOM 0 HG SER A 10 3.705 -12.019 6.206 1.00 1.00 H new ATOM 132 N SER A 11 6.235 -10.111 10.172 1.00 1.00 N ATOM 133 CA SER A 11 6.334 -9.535 11.528 1.00 1.00 C ATOM 134 C SER A 11 7.176 -8.250 11.486 1.00 1.00 C ATOM 135 O SER A 11 6.783 -7.217 11.991 1.00 1.00 O ATOM 136 CB SER A 11 6.947 -10.633 12.391 1.00 1.00 C ATOM 137 OG SER A 11 8.157 -11.004 11.745 1.00 1.00 O ATOM 0 H SER A 11 6.537 -11.083 10.106 1.00 1.00 H new ATOM 0 HA SER A 11 5.371 -9.236 11.942 1.00 1.00 H new ATOM 0 HB2 SER A 11 7.138 -10.274 13.402 1.00 1.00 H new ATOM 0 HB3 SER A 11 6.273 -11.485 12.477 1.00 1.00 H new ATOM 0 HG SER A 11 8.599 -11.711 12.260 1.00 1.00 H new ATOM 143 N GLN A 12 8.319 -8.384 10.864 1.00 1.00 N ATOM 144 CA GLN A 12 9.307 -7.275 10.689 1.00 1.00 C ATOM 145 C GLN A 12 8.804 -6.210 9.689 1.00 1.00 C ATOM 146 O GLN A 12 9.493 -5.243 9.424 1.00 1.00 O ATOM 147 CB GLN A 12 10.601 -7.911 10.186 1.00 1.00 C ATOM 148 CG GLN A 12 10.998 -9.090 11.106 1.00 1.00 C ATOM 149 CD GLN A 12 11.842 -8.604 12.290 1.00 1.00 C ATOM 150 OE1 GLN A 12 11.427 -7.772 13.070 1.00 1.00 O ATOM 151 NE2 GLN A 12 13.036 -9.103 12.456 1.00 1.00 N ATOM 0 H GLN A 12 8.622 -9.265 10.449 1.00 1.00 H new ATOM 0 HA GLN A 12 9.460 -6.758 11.636 1.00 1.00 H new ATOM 0 HB2 GLN A 12 10.470 -8.264 9.163 1.00 1.00 H new ATOM 0 HB3 GLN A 12 11.399 -7.168 10.167 1.00 1.00 H new ATOM 0 HG2 GLN A 12 10.100 -9.586 11.474 1.00 1.00 H new ATOM 0 HG3 GLN A 12 11.559 -9.829 10.534 1.00 1.00 H new ATOM 0 HE21 GLN A 12 13.391 -9.803 11.804 1.00 1.00 H new ATOM 0 HE22 GLN A 12 13.614 -8.793 13.237 1.00 1.00 H new ATOM 160 N CYS A 13 7.620 -6.427 9.172 1.00 1.00 N ATOM 161 CA CYS A 13 6.993 -5.493 8.185 1.00 1.00 C ATOM 162 C CYS A 13 5.857 -4.676 8.774 1.00 1.00 C ATOM 163 O CYS A 13 5.714 -3.519 8.463 1.00 1.00 O ATOM 164 CB CYS A 13 6.466 -6.314 7.032 1.00 1.00 C ATOM 165 SG CYS A 13 5.655 -5.472 5.655 1.00 1.00 S ATOM 0 H CYS A 13 7.045 -7.238 9.401 1.00 1.00 H new ATOM 0 HA CYS A 13 7.757 -4.784 7.865 1.00 1.00 H new ATOM 0 HB2 CYS A 13 7.302 -6.882 6.624 1.00 1.00 H new ATOM 0 HB3 CYS A 13 5.758 -7.036 7.439 1.00 1.00 H new ATOM 170 N TRP A 14 5.071 -5.292 9.602 1.00 1.00 N ATOM 171 CA TRP A 14 3.921 -4.604 10.242 1.00 1.00 C ATOM 172 C TRP A 14 4.262 -3.199 10.790 1.00 1.00 C ATOM 173 O TRP A 14 3.563 -2.257 10.466 1.00 1.00 O ATOM 174 CB TRP A 14 3.404 -5.516 11.361 1.00 1.00 C ATOM 175 CG TRP A 14 3.076 -6.924 10.846 1.00 1.00 C ATOM 176 CD1 TRP A 14 2.748 -7.238 9.567 1.00 1.00 C ATOM 177 CD2 TRP A 14 3.058 -8.047 11.595 1.00 1.00 C ATOM 178 NE1 TRP A 14 2.551 -8.541 9.614 1.00 1.00 N ATOM 179 CE2 TRP A 14 2.711 -9.128 10.789 1.00 1.00 C ATOM 180 CE3 TRP A 14 3.316 -8.249 12.950 1.00 1.00 C ATOM 181 CZ2 TRP A 14 2.624 -10.407 11.329 1.00 1.00 C ATOM 182 CZ3 TRP A 14 3.230 -9.528 13.494 1.00 1.00 C ATOM 183 CH2 TRP A 14 2.883 -10.608 12.684 1.00 1.00 C ATOM 0 H TRP A 14 5.180 -6.270 9.870 1.00 1.00 H new ATOM 0 HA TRP A 14 3.157 -4.431 9.484 1.00 1.00 H new ATOM 0 HB2 TRP A 14 4.153 -5.583 12.150 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.512 -5.075 11.806 1.00 1.00 H new ATOM 0 HD1 TRP A 14 2.668 -6.579 8.715 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.288 -9.071 8.784 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.583 -7.412 13.579 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.356 -11.243 10.700 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.432 -9.683 14.544 1.00 1.00 H new ATOM 0 HH2 TRP A 14 2.815 -11.600 13.106 1.00 1.00 H new ATOM 194 N PRO A 15 5.304 -3.065 11.587 1.00 1.00 N ATOM 195 CA PRO A 15 5.778 -1.736 12.062 1.00 1.00 C ATOM 196 C PRO A 15 6.226 -0.846 10.894 1.00 1.00 C ATOM 197 O PRO A 15 6.049 0.348 10.941 1.00 1.00 O ATOM 198 CB PRO A 15 6.907 -2.066 13.043 1.00 1.00 C ATOM 199 CG PRO A 15 7.459 -3.391 12.473 1.00 1.00 C ATOM 200 CD PRO A 15 6.174 -4.154 12.128 1.00 1.00 C ATOM 0 HA PRO A 15 4.994 -1.153 12.546 1.00 1.00 H new ATOM 0 HB2 PRO A 15 7.667 -1.285 13.066 1.00 1.00 H new ATOM 0 HB3 PRO A 15 6.539 -2.183 14.062 1.00 1.00 H new ATOM 0 HG2 PRO A 15 8.084 -3.228 11.595 1.00 1.00 H new ATOM 0 HG3 PRO A 15 8.067 -3.926 13.202 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.350 -4.939 11.393 1.00 1.00 H new ATOM 0 HD3 PRO A 15 5.734 -4.631 13.004 1.00 1.00 H new ATOM 208 N VAL A 16 6.786 -1.465 9.877 1.00 1.00 N ATOM 209 CA VAL A 16 7.250 -0.660 8.696 1.00 1.00 C ATOM 210 C VAL A 16 5.984 -0.045 8.084 1.00 1.00 C ATOM 211 O VAL A 16 5.855 1.148 7.998 1.00 1.00 O ATOM 212 CB VAL A 16 7.966 -1.591 7.679 1.00 1.00 C ATOM 213 CG1 VAL A 16 8.321 -0.802 6.407 1.00 1.00 C ATOM 214 CG2 VAL A 16 9.257 -2.148 8.310 1.00 1.00 C ATOM 0 H VAL A 16 6.940 -2.471 9.813 1.00 1.00 H new ATOM 0 HA VAL A 16 7.961 0.116 8.979 1.00 1.00 H new ATOM 0 HB VAL A 16 7.300 -2.414 7.419 1.00 1.00 H new ATOM 0 HG11 VAL A 16 8.823 -1.461 5.698 1.00 1.00 H new ATOM 0 HG12 VAL A 16 7.409 -0.410 5.956 1.00 1.00 H new ATOM 0 HG13 VAL A 16 8.983 0.025 6.665 1.00 1.00 H new ATOM 0 HG21 VAL A 16 9.759 -2.801 7.596 1.00 1.00 H new ATOM 0 HG22 VAL A 16 9.918 -1.323 8.574 1.00 1.00 H new ATOM 0 HG23 VAL A 16 9.008 -2.715 9.207 1.00 1.00 H new ATOM 224 N CYS A 17 5.104 -0.921 7.683 1.00 1.00 N ATOM 225 CA CYS A 17 3.787 -0.577 7.066 1.00 1.00 C ATOM 226 C CYS A 17 3.113 0.502 7.889 1.00 1.00 C ATOM 227 O CYS A 17 2.561 1.447 7.369 1.00 1.00 O ATOM 228 CB CYS A 17 2.972 -1.867 7.053 1.00 1.00 C ATOM 229 SG CYS A 17 1.311 -1.992 6.342 1.00 1.00 S ATOM 0 H CYS A 17 5.256 -1.926 7.764 1.00 1.00 H new ATOM 0 HA CYS A 17 3.891 -0.188 6.053 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.582 -2.610 6.540 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.886 -2.186 8.092 1.00 1.00 H new ATOM 234 N LYS A 18 3.189 0.303 9.176 1.00 1.00 N ATOM 235 CA LYS A 18 2.592 1.257 10.139 1.00 1.00 C ATOM 236 C LYS A 18 3.282 2.616 10.091 1.00 1.00 C ATOM 237 O LYS A 18 2.634 3.640 10.180 1.00 1.00 O ATOM 238 CB LYS A 18 2.686 0.577 11.499 1.00 1.00 C ATOM 239 CG LYS A 18 2.027 1.406 12.600 1.00 1.00 C ATOM 240 CD LYS A 18 0.512 1.472 12.328 1.00 1.00 C ATOM 241 CE LYS A 18 -0.116 2.422 13.310 1.00 1.00 C ATOM 242 NZ LYS A 18 0.000 1.913 14.706 1.00 1.00 N ATOM 0 H LYS A 18 3.651 -0.499 9.605 1.00 1.00 H new ATOM 0 HA LYS A 18 1.553 1.483 9.900 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.210 -0.402 11.448 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.734 0.410 11.749 1.00 1.00 H new ATOM 0 HG2 LYS A 18 2.217 0.958 13.575 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.451 2.410 12.622 1.00 1.00 H new ATOM 0 HD2 LYS A 18 0.326 1.807 11.307 1.00 1.00 H new ATOM 0 HD3 LYS A 18 0.068 0.481 12.424 1.00 1.00 H new ATOM 0 HE2 LYS A 18 0.366 3.397 13.235 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -1.167 2.566 13.059 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -0.623 2.465 15.330 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -0.280 0.912 14.735 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 0.984 2.007 15.029 1.00 1.00 H new ATOM 256 N LYS A 19 4.578 2.599 9.955 1.00 1.00 N ATOM 257 CA LYS A 19 5.331 3.885 9.893 1.00 1.00 C ATOM 258 C LYS A 19 5.027 4.604 8.560 1.00 1.00 C ATOM 259 O LYS A 19 4.800 5.800 8.542 1.00 1.00 O ATOM 260 CB LYS A 19 6.843 3.566 10.018 1.00 1.00 C ATOM 261 CG LYS A 19 7.715 4.847 9.940 1.00 1.00 C ATOM 262 CD LYS A 19 7.396 5.807 11.111 1.00 1.00 C ATOM 263 CE LYS A 19 8.317 7.034 11.026 1.00 1.00 C ATOM 264 NZ LYS A 19 8.020 7.971 12.147 1.00 1.00 N ATOM 0 H LYS A 19 5.147 1.756 9.884 1.00 1.00 H new ATOM 0 HA LYS A 19 5.031 4.546 10.706 1.00 1.00 H new ATOM 0 HB2 LYS A 19 7.029 3.057 10.964 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.136 2.879 9.224 1.00 1.00 H new ATOM 0 HG2 LYS A 19 8.770 4.575 9.965 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.539 5.354 8.991 1.00 1.00 H new ATOM 0 HD2 LYS A 19 6.352 6.118 11.068 1.00 1.00 H new ATOM 0 HD3 LYS A 19 7.538 5.297 12.064 1.00 1.00 H new ATOM 0 HE2 LYS A 19 9.360 6.720 11.070 1.00 1.00 H new ATOM 0 HE3 LYS A 19 8.176 7.540 10.071 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 8.647 8.799 12.083 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 7.029 8.282 12.087 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 8.177 7.487 13.054 1.00 1.00 H new ATOM 278 N LEU A 20 5.033 3.848 7.491 1.00 1.00 N ATOM 279 CA LEU A 20 4.776 4.360 6.128 1.00 1.00 C ATOM 280 C LEU A 20 3.353 4.794 5.746 1.00 1.00 C ATOM 281 O LEU A 20 3.146 5.904 5.294 1.00 1.00 O ATOM 282 CB LEU A 20 5.248 3.266 5.180 1.00 1.00 C ATOM 283 CG LEU A 20 6.748 2.918 5.367 1.00 1.00 C ATOM 284 CD1 LEU A 20 7.082 1.762 4.411 1.00 1.00 C ATOM 285 CD2 LEU A 20 7.648 4.126 5.030 1.00 1.00 C ATOM 0 H LEU A 20 5.216 2.845 7.521 1.00 1.00 H new ATOM 0 HA LEU A 20 5.312 5.307 6.067 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.649 2.370 5.339 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.079 3.584 4.151 1.00 1.00 H new ATOM 0 HG LEU A 20 6.928 2.643 6.406 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.133 1.493 4.519 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.460 0.900 4.652 1.00 1.00 H new ATOM 0 HD13 LEU A 20 6.890 2.072 3.384 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.693 3.851 5.171 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.487 4.422 3.993 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.400 4.959 5.688 1.00 1.00 H new ATOM 297 N PHE A 21 2.418 3.904 5.944 1.00 1.00 N ATOM 298 CA PHE A 21 0.996 4.122 5.624 1.00 1.00 C ATOM 299 C PHE A 21 0.148 4.413 6.856 1.00 1.00 C ATOM 300 O PHE A 21 -0.657 5.315 6.870 1.00 1.00 O ATOM 301 CB PHE A 21 0.616 2.839 4.914 1.00 1.00 C ATOM 302 CG PHE A 21 1.570 2.638 3.718 1.00 1.00 C ATOM 303 CD1 PHE A 21 1.375 3.360 2.554 1.00 1.00 C ATOM 304 CD2 PHE A 21 2.641 1.771 3.794 1.00 1.00 C ATOM 305 CE1 PHE A 21 2.236 3.214 1.489 1.00 1.00 C ATOM 306 CE2 PHE A 21 3.503 1.625 2.729 1.00 1.00 C ATOM 307 CZ PHE A 21 3.301 2.348 1.579 1.00 1.00 C ATOM 0 H PHE A 21 2.607 2.983 6.339 1.00 1.00 H new ATOM 0 HA PHE A 21 0.823 5.007 5.011 1.00 1.00 H new ATOM 0 HB2 PHE A 21 0.684 1.993 5.598 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -0.417 2.889 4.570 1.00 1.00 H new ATOM 0 HD1 PHE A 21 0.542 4.043 2.480 1.00 1.00 H new ATOM 0 HD2 PHE A 21 2.805 1.201 4.697 1.00 1.00 H new ATOM 0 HE1 PHE A 21 2.075 3.779 0.583 1.00 1.00 H new ATOM 0 HE2 PHE A 21 4.337 0.942 2.799 1.00 1.00 H new ATOM 0 HZ PHE A 21 3.978 2.237 0.745 1.00 1.00 H new ATOM 317 N GLY A 22 0.394 3.606 7.848 1.00 1.00 N ATOM 318 CA GLY A 22 -0.320 3.701 9.149 1.00 1.00 C ATOM 319 C GLY A 22 -1.121 2.409 9.301 1.00 1.00 C ATOM 320 O GLY A 22 -2.175 2.409 9.908 1.00 1.00 O ATOM 0 H GLY A 22 1.086 2.858 7.808 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.386 3.818 9.971 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -0.978 4.570 9.168 1.00 1.00 H new ATOM 324 N THR A 23 -0.589 1.348 8.741 1.00 1.00 N ATOM 325 CA THR A 23 -1.272 0.016 8.815 1.00 1.00 C ATOM 326 C THR A 23 -0.307 -0.960 9.483 1.00 1.00 C ATOM 327 O THR A 23 0.880 -0.813 9.376 1.00 1.00 O ATOM 328 CB THR A 23 -1.586 -0.457 7.413 1.00 1.00 C ATOM 329 OG1 THR A 23 -2.093 0.667 6.725 1.00 1.00 O ATOM 330 CG2 THR A 23 -2.735 -1.462 7.385 1.00 1.00 C ATOM 0 H THR A 23 0.295 1.348 8.232 1.00 1.00 H new ATOM 0 HA THR A 23 -2.200 0.083 9.383 1.00 1.00 H new ATOM 0 HB THR A 23 -0.686 -0.906 6.993 1.00 1.00 H new ATOM 0 HG1 THR A 23 -2.313 0.415 5.804 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.923 -1.772 6.357 1.00 1.00 H new ATOM 0 HG22 THR A 23 -2.471 -2.333 7.984 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.633 -0.999 7.794 1.00 1.00 H new ATOM 338 N TYR A 24 -0.845 -1.949 10.141 1.00 1.00 N ATOM 339 CA TYR A 24 0.014 -2.959 10.832 1.00 1.00 C ATOM 340 C TYR A 24 -0.219 -4.341 10.201 1.00 1.00 C ATOM 341 O TYR A 24 0.151 -5.356 10.752 1.00 1.00 O ATOM 342 CB TYR A 24 -0.351 -2.955 12.336 1.00 1.00 C ATOM 343 CG TYR A 24 0.914 -3.130 13.175 1.00 1.00 C ATOM 344 CD1 TYR A 24 1.722 -2.048 13.438 1.00 1.00 C ATOM 345 CD2 TYR A 24 1.281 -4.365 13.669 1.00 1.00 C ATOM 346 CE1 TYR A 24 2.878 -2.185 14.175 1.00 1.00 C ATOM 347 CE2 TYR A 24 2.440 -4.507 14.408 1.00 1.00 C ATOM 348 CZ TYR A 24 3.244 -3.417 14.667 1.00 1.00 C ATOM 349 OH TYR A 24 4.404 -3.556 15.400 1.00 1.00 O ATOM 0 H TYR A 24 -1.849 -2.104 10.232 1.00 1.00 H new ATOM 0 HA TYR A 24 1.071 -2.716 10.723 1.00 1.00 H new ATOM 0 HB2 TYR A 24 -0.845 -2.019 12.597 1.00 1.00 H new ATOM 0 HB3 TYR A 24 -1.055 -3.759 12.551 1.00 1.00 H new ATOM 0 HD1 TYR A 24 1.445 -1.075 13.060 1.00 1.00 H new ATOM 0 HD2 TYR A 24 0.658 -5.226 13.477 1.00 1.00 H new ATOM 0 HE1 TYR A 24 3.499 -1.323 14.367 1.00 1.00 H new ATOM 0 HE2 TYR A 24 2.718 -5.480 14.786 1.00 1.00 H new ATOM 0 HH TYR A 24 4.510 -4.492 15.671 1.00 1.00 H new ATOM 359 N ARG A 25 -0.846 -4.319 9.049 1.00 1.00 N ATOM 360 CA ARG A 25 -1.178 -5.515 8.275 1.00 1.00 C ATOM 361 C ARG A 25 -0.433 -5.408 6.931 1.00 1.00 C ATOM 362 O ARG A 25 -0.995 -5.061 5.911 1.00 1.00 O ATOM 363 CB ARG A 25 -2.706 -5.489 8.158 1.00 1.00 C ATOM 364 CG ARG A 25 -3.106 -6.714 7.409 1.00 1.00 C ATOM 365 CD ARG A 25 -4.634 -6.829 7.291 1.00 1.00 C ATOM 366 NE ARG A 25 -5.210 -6.953 8.665 1.00 1.00 N ATOM 367 CZ ARG A 25 -5.882 -8.023 8.999 1.00 1.00 C ATOM 368 NH1 ARG A 25 -5.225 -9.105 9.315 1.00 1.00 N ATOM 369 NH2 ARG A 25 -7.185 -7.973 9.000 1.00 1.00 N ATOM 0 H ARG A 25 -1.151 -3.453 8.604 1.00 1.00 H new ATOM 0 HA ARG A 25 -0.877 -6.465 8.716 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -3.168 -5.472 9.145 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -3.038 -4.592 7.635 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -2.664 -6.693 6.413 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -2.712 -7.596 7.914 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -5.042 -5.952 6.788 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -4.903 -7.697 6.688 1.00 1.00 H new ATOM 0 HE ARG A 25 -5.078 -6.202 9.342 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -4.205 -9.105 9.299 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -5.731 -9.950 9.579 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.662 -7.109 8.743 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -7.727 -8.798 9.258 1.00 1.00 H new ATOM 383 N GLY A 26 0.831 -5.702 6.992 1.00 1.00 N ATOM 384 CA GLY A 26 1.725 -5.664 5.813 1.00 1.00 C ATOM 385 C GLY A 26 2.421 -7.023 5.756 1.00 1.00 C ATOM 386 O GLY A 26 2.393 -7.780 6.707 1.00 1.00 O ATOM 0 H GLY A 26 1.300 -5.980 7.854 1.00 1.00 H new ATOM 0 HA2 GLY A 26 1.157 -5.480 4.901 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.453 -4.858 5.904 1.00 1.00 H new ATOM 390 N LYS A 27 3.027 -7.292 4.634 1.00 1.00 N ATOM 391 CA LYS A 27 3.749 -8.602 4.459 1.00 1.00 C ATOM 392 C LYS A 27 5.192 -8.454 3.976 1.00 1.00 C ATOM 393 O LYS A 27 5.593 -7.409 3.509 1.00 1.00 O ATOM 394 CB LYS A 27 2.979 -9.465 3.451 1.00 1.00 C ATOM 395 CG LYS A 27 1.546 -9.708 3.921 1.00 1.00 C ATOM 396 CD LYS A 27 1.458 -10.525 5.220 1.00 1.00 C ATOM 397 CE LYS A 27 -0.008 -10.676 5.644 1.00 1.00 C ATOM 398 NZ LYS A 27 -0.779 -11.424 4.609 1.00 1.00 N ATOM 0 H LYS A 27 3.059 -6.669 3.827 1.00 1.00 H new ATOM 0 HA LYS A 27 3.792 -9.067 5.444 1.00 1.00 H new ATOM 0 HB2 LYS A 27 2.968 -8.972 2.479 1.00 1.00 H new ATOM 0 HB3 LYS A 27 3.489 -10.419 3.319 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.053 -8.747 4.071 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.998 -10.228 3.136 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.906 -11.508 5.073 1.00 1.00 H new ATOM 0 HD3 LYS A 27 2.025 -10.031 6.009 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.064 -11.201 6.597 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.452 -9.692 5.795 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.670 -11.767 5.021 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.987 -10.794 3.808 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.218 -12.234 4.276 1.00 1.00 H new ATOM 412 N CYS A 28 5.925 -9.530 4.104 1.00 1.00 N ATOM 413 CA CYS A 28 7.355 -9.561 3.679 1.00 1.00 C ATOM 414 C CYS A 28 7.550 -10.455 2.452 1.00 1.00 C ATOM 415 O CYS A 28 7.377 -11.657 2.516 1.00 1.00 O ATOM 416 CB CYS A 28 8.176 -10.082 4.831 1.00 1.00 C ATOM 417 SG CYS A 28 9.949 -10.310 4.556 1.00 1.00 S ATOM 0 H CYS A 28 5.583 -10.408 4.495 1.00 1.00 H new ATOM 0 HA CYS A 28 7.672 -8.555 3.405 1.00 1.00 H new ATOM 0 HB2 CYS A 28 8.051 -9.398 5.670 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.757 -11.041 5.136 1.00 1.00 H new ATOM 422 N MET A 29 7.902 -9.811 1.369 1.00 1.00 N ATOM 423 CA MET A 29 8.139 -10.524 0.076 1.00 1.00 C ATOM 424 C MET A 29 9.434 -9.972 -0.502 1.00 1.00 C ATOM 425 O MET A 29 9.739 -8.809 -0.324 1.00 1.00 O ATOM 426 CB MET A 29 6.959 -10.275 -0.882 1.00 1.00 C ATOM 427 CG MET A 29 6.695 -8.779 -1.085 1.00 1.00 C ATOM 428 SD MET A 29 5.423 -8.350 -2.299 1.00 1.00 S ATOM 429 CE MET A 29 6.473 -8.322 -3.773 1.00 1.00 C ATOM 0 H MET A 29 8.038 -8.801 1.325 1.00 1.00 H new ATOM 0 HA MET A 29 8.218 -11.601 0.224 1.00 1.00 H new ATOM 0 HB2 MET A 29 7.168 -10.741 -1.845 1.00 1.00 H new ATOM 0 HB3 MET A 29 6.062 -10.752 -0.486 1.00 1.00 H new ATOM 0 HG2 MET A 29 6.412 -8.348 -0.125 1.00 1.00 H new ATOM 0 HG3 MET A 29 7.629 -8.304 -1.385 1.00 1.00 H new ATOM 0 HE1 MET A 29 5.869 -8.073 -4.645 1.00 1.00 H new ATOM 0 HE2 MET A 29 7.256 -7.574 -3.648 1.00 1.00 H new ATOM 0 HE3 MET A 29 6.927 -9.303 -3.915 1.00 1.00 H new ATOM 439 N ASN A 30 10.142 -10.826 -1.197 1.00 1.00 N ATOM 440 CA ASN A 30 11.452 -10.448 -1.834 1.00 1.00 C ATOM 441 C ASN A 30 12.271 -9.701 -0.763 1.00 1.00 C ATOM 442 O ASN A 30 12.817 -8.638 -0.988 1.00 1.00 O ATOM 443 CB ASN A 30 11.176 -9.538 -3.061 1.00 1.00 C ATOM 444 CG ASN A 30 10.287 -10.275 -4.072 1.00 1.00 C ATOM 445 OD1 ASN A 30 9.156 -10.618 -3.795 1.00 1.00 O ATOM 446 ND2 ASN A 30 10.764 -10.538 -5.259 1.00 1.00 N ATOM 0 H ASN A 30 9.864 -11.794 -1.356 1.00 1.00 H new ATOM 0 HA ASN A 30 12.003 -11.321 -2.183 1.00 1.00 H new ATOM 0 HB2 ASN A 30 10.689 -8.618 -2.739 1.00 1.00 H new ATOM 0 HB3 ASN A 30 12.117 -9.253 -3.532 1.00 1.00 H new ATOM 0 HD21 ASN A 30 10.187 -11.027 -5.943 1.00 1.00 H new ATOM 0 HD22 ASN A 30 11.713 -10.254 -5.502 1.00 1.00 H new ATOM 453 N SER A 31 12.305 -10.346 0.374 1.00 1.00 N ATOM 454 CA SER A 31 13.014 -9.861 1.600 1.00 1.00 C ATOM 455 C SER A 31 12.833 -8.341 1.817 1.00 1.00 C ATOM 456 O SER A 31 13.721 -7.667 2.296 1.00 1.00 O ATOM 457 CB SER A 31 14.515 -10.227 1.453 1.00 1.00 C ATOM 458 OG SER A 31 15.120 -9.899 2.700 1.00 1.00 O ATOM 0 H SER A 31 11.841 -11.244 0.509 1.00 1.00 H new ATOM 0 HA SER A 31 12.586 -10.342 2.479 1.00 1.00 H new ATOM 0 HB2 SER A 31 14.639 -11.286 1.225 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.975 -9.670 0.637 1.00 1.00 H new ATOM 0 HG SER A 31 14.858 -8.992 2.962 1.00 1.00 H new ATOM 464 N LYS A 32 11.665 -7.863 1.450 1.00 1.00 N ATOM 465 CA LYS A 32 11.314 -6.413 1.593 1.00 1.00 C ATOM 466 C LYS A 32 9.873 -6.314 2.087 1.00 1.00 C ATOM 467 O LYS A 32 9.057 -7.152 1.744 1.00 1.00 O ATOM 468 CB LYS A 32 11.448 -5.702 0.231 1.00 1.00 C ATOM 469 CG LYS A 32 12.943 -5.524 -0.102 1.00 1.00 C ATOM 470 CD LYS A 32 13.069 -4.820 -1.467 1.00 1.00 C ATOM 471 CE LYS A 32 14.556 -4.629 -1.805 1.00 1.00 C ATOM 472 NZ LYS A 32 14.692 -3.943 -3.121 1.00 1.00 N ATOM 0 H LYS A 32 10.922 -8.434 1.047 1.00 1.00 H new ATOM 0 HA LYS A 32 11.989 -5.934 2.303 1.00 1.00 H new ATOM 0 HB2 LYS A 32 10.957 -6.286 -0.547 1.00 1.00 H new ATOM 0 HB3 LYS A 32 10.952 -4.732 0.263 1.00 1.00 H new ATOM 0 HG2 LYS A 32 13.434 -4.935 0.673 1.00 1.00 H new ATOM 0 HG3 LYS A 32 13.441 -6.493 -0.130 1.00 1.00 H new ATOM 0 HD2 LYS A 32 12.582 -5.413 -2.241 1.00 1.00 H new ATOM 0 HD3 LYS A 32 12.564 -3.855 -1.439 1.00 1.00 H new ATOM 0 HE2 LYS A 32 15.042 -4.041 -1.027 1.00 1.00 H new ATOM 0 HE3 LYS A 32 15.058 -5.596 -1.835 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 15.700 -3.817 -3.344 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 14.243 -4.520 -3.861 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 14.228 -3.013 -3.077 1.00 1.00 H new ATOM 486 N CYS A 33 9.581 -5.305 2.871 1.00 1.00 N ATOM 487 CA CYS A 33 8.179 -5.180 3.380 1.00 1.00 C ATOM 488 C CYS A 33 7.149 -4.747 2.322 1.00 1.00 C ATOM 489 O CYS A 33 7.482 -4.249 1.264 1.00 1.00 O ATOM 490 CB CYS A 33 8.203 -4.195 4.561 1.00 1.00 C ATOM 491 SG CYS A 33 6.647 -3.736 5.365 1.00 1.00 S ATOM 0 H CYS A 33 10.232 -4.581 3.174 1.00 1.00 H new ATOM 0 HA CYS A 33 7.845 -6.171 3.687 1.00 1.00 H new ATOM 0 HB2 CYS A 33 8.855 -4.617 5.326 1.00 1.00 H new ATOM 0 HB3 CYS A 33 8.674 -3.276 4.212 1.00 1.00 H new ATOM 496 N ARG A 34 5.912 -4.980 2.661 1.00 1.00 N ATOM 497 CA ARG A 34 4.755 -4.631 1.808 1.00 1.00 C ATOM 498 C ARG A 34 3.680 -4.187 2.782 1.00 1.00 C ATOM 499 O ARG A 34 3.587 -4.692 3.882 1.00 1.00 O ATOM 500 CB ARG A 34 4.300 -5.845 1.059 1.00 1.00 C ATOM 501 CG ARG A 34 3.139 -5.522 0.099 1.00 1.00 C ATOM 502 CD ARG A 34 2.922 -6.687 -0.872 1.00 1.00 C ATOM 503 NE ARG A 34 2.781 -7.972 -0.121 1.00 1.00 N ATOM 504 CZ ARG A 34 1.761 -8.758 -0.331 1.00 1.00 C ATOM 505 NH1 ARG A 34 1.506 -9.161 -1.547 1.00 1.00 N ATOM 506 NH2 ARG A 34 1.021 -9.121 0.670 1.00 1.00 N ATOM 0 H ARG A 34 5.651 -5.422 3.542 1.00 1.00 H new ATOM 0 HA ARG A 34 4.990 -3.860 1.074 1.00 1.00 H new ATOM 0 HB2 ARG A 34 5.135 -6.258 0.493 1.00 1.00 H new ATOM 0 HB3 ARG A 34 3.984 -6.612 1.767 1.00 1.00 H new ATOM 0 HG2 ARG A 34 2.227 -5.337 0.667 1.00 1.00 H new ATOM 0 HG3 ARG A 34 3.359 -4.611 -0.457 1.00 1.00 H new ATOM 0 HD2 ARG A 34 2.029 -6.508 -1.471 1.00 1.00 H new ATOM 0 HD3 ARG A 34 3.761 -6.753 -1.564 1.00 1.00 H new ATOM 0 HE ARG A 34 3.490 -8.237 0.563 1.00 1.00 H new ATOM 0 HH11 ARG A 34 2.101 -8.861 -2.319 1.00 1.00 H new ATOM 0 HH12 ARG A 34 0.712 -9.776 -1.725 1.00 1.00 H new ATOM 0 HH21 ARG A 34 1.239 -8.792 1.611 1.00 1.00 H new ATOM 0 HH22 ARG A 34 0.221 -9.735 0.517 1.00 1.00 H new ATOM 520 N CYS A 35 2.909 -3.261 2.316 1.00 1.00 N ATOM 521 CA CYS A 35 1.794 -2.707 3.143 1.00 1.00 C ATOM 522 C CYS A 35 0.524 -2.783 2.309 1.00 1.00 C ATOM 523 O CYS A 35 0.582 -3.022 1.118 1.00 1.00 O ATOM 524 CB CYS A 35 2.082 -1.234 3.526 1.00 1.00 C ATOM 525 SG CYS A 35 1.131 -0.575 4.914 1.00 1.00 S ATOM 0 H CYS A 35 2.997 -2.852 1.386 1.00 1.00 H new ATOM 0 HA CYS A 35 1.689 -3.279 4.065 1.00 1.00 H new ATOM 0 HB2 CYS A 35 3.142 -1.141 3.761 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.894 -0.609 2.653 1.00 1.00 H new ATOM 530 N TYR A 36 -0.577 -2.569 2.965 1.00 1.00 N ATOM 531 CA TYR A 36 -1.901 -2.617 2.282 1.00 1.00 C ATOM 532 C TYR A 36 -2.521 -1.214 2.286 1.00 1.00 C ATOM 533 O TYR A 36 -2.817 -0.696 1.229 1.00 1.00 O ATOM 534 CB TYR A 36 -2.777 -3.635 3.046 1.00 1.00 C ATOM 535 CG TYR A 36 -2.215 -5.085 3.003 1.00 1.00 C ATOM 536 CD1 TYR A 36 -1.199 -5.495 2.148 1.00 1.00 C ATOM 537 CD2 TYR A 36 -2.753 -6.027 3.859 1.00 1.00 C ATOM 538 CE1 TYR A 36 -0.744 -6.797 2.149 1.00 1.00 C ATOM 539 CE2 TYR A 36 -2.298 -7.327 3.860 1.00 1.00 C ATOM 540 CZ TYR A 36 -1.291 -7.725 3.005 1.00 1.00 C ATOM 541 OH TYR A 36 -0.894 -9.041 3.010 1.00 1.00 O ATOM 0 H TYR A 36 -0.619 -2.359 3.962 1.00 1.00 H new ATOM 0 HA TYR A 36 -1.811 -2.931 1.242 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.867 -3.318 4.085 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.781 -3.629 2.623 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -0.757 -4.780 1.470 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -3.542 -5.739 4.538 1.00 1.00 H new ATOM 0 HE1 TYR A 36 0.046 -7.090 1.474 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -2.735 -8.044 4.539 1.00 1.00 H new ATOM 0 HH TYR A 36 -1.488 -9.564 2.432 1.00 1.00 H new