USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 275 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 34 THR OG1 : rot 121:sc= 0.313 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0.3 USER MOD Set 2.1: A 4 LYS NZ :NH3+ -137:sc= -0.181 (180deg=-0.524) USER MOD Set 2.2: A 33 SER OG : rot 5:sc= 1.01 USER MOD Set 3.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 32 GLN : amide:sc= 0 X(o=0,f=-0.098) USER MOD Set 4.1: A 25 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 26 ASN :FLIP amide:sc= -4.58! C(o=-11!,f=-11!) USER MOD Set 4.3: A 28 GLN :FLIP amide:sc= -6.25! C(o=-12!,f=-11!) USER MOD Single : A 3 LYS NZ :NH3+ 157:sc= -0.0695 (180deg=-0.374) USER MOD Single : A 6 ASN :FLIP amide:sc= -1.46 F(o=-4.1,f=-1.5) USER MOD Single : A 15 CYS SG : rot 118:sc= 0.63 USER MOD Single : A 18 MET CE :methyl -179:sc= -9.17! (180deg=-9.18!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 30:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 4.527 0.486 -1.589 1.00 1.00 N ATOM 14 CA ALA A 2 5.897 0.926 -1.352 1.00 1.00 C ATOM 15 C ALA A 2 6.426 1.687 -2.560 1.00 1.00 C ATOM 16 O ALA A 2 5.656 2.141 -3.406 1.00 1.00 O ATOM 17 CB ALA A 2 6.789 -0.277 -1.065 1.00 1.00 C ATOM 0 HA ALA A 2 5.905 1.591 -0.488 1.00 1.00 H new ATOM 0 HB1 ALA A 2 7.810 0.061 -0.889 1.00 1.00 H new ATOM 0 HB2 ALA A 2 6.422 -0.799 -0.181 1.00 1.00 H new ATOM 0 HB3 ALA A 2 6.773 -0.954 -1.919 1.00 1.00 H new ATOM 23 N LYS A 3 7.746 1.821 -2.635 1.00 1.00 N ATOM 24 CA LYS A 3 8.385 2.525 -3.741 1.00 1.00 C ATOM 25 C LYS A 3 9.364 1.602 -4.456 1.00 1.00 C ATOM 26 O LYS A 3 9.564 0.459 -4.045 1.00 1.00 O ATOM 27 CB LYS A 3 9.119 3.758 -3.221 1.00 1.00 C ATOM 28 CG LYS A 3 8.156 4.918 -2.983 1.00 1.00 C ATOM 29 CD LYS A 3 7.393 4.742 -1.673 1.00 1.00 C ATOM 30 CE LYS A 3 7.924 5.684 -0.595 1.00 1.00 C ATOM 31 NZ LYS A 3 7.660 7.109 -0.942 1.00 1.00 N ATOM 0 H LYS A 3 8.395 1.450 -1.941 1.00 1.00 H new ATOM 0 HA LYS A 3 7.617 2.840 -4.447 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.633 3.513 -2.292 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.883 4.058 -3.938 1.00 1.00 H new ATOM 0 HG2 LYS A 3 8.711 5.856 -2.961 1.00 1.00 H new ATOM 0 HG3 LYS A 3 7.451 4.985 -3.812 1.00 1.00 H new ATOM 0 HD2 LYS A 3 6.333 4.934 -1.838 1.00 1.00 H new ATOM 0 HD3 LYS A 3 7.481 3.710 -1.334 1.00 1.00 H new ATOM 0 HE2 LYS A 3 7.455 5.447 0.360 1.00 1.00 H new ATOM 0 HE3 LYS A 3 8.996 5.530 -0.471 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 7.661 7.683 -0.075 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 8.401 7.453 -1.586 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 6.733 7.187 -1.408 1.00 1.00 H new ATOM 45 N LYS A 4 9.974 2.103 -5.524 1.00 1.00 N ATOM 46 CA LYS A 4 10.936 1.320 -6.294 1.00 1.00 C ATOM 47 C LYS A 4 12.192 1.066 -5.470 1.00 1.00 C ATOM 48 O LYS A 4 12.560 1.873 -4.617 1.00 1.00 O ATOM 49 CB LYS A 4 11.297 2.056 -7.581 1.00 1.00 C ATOM 50 CG LYS A 4 10.120 2.076 -8.552 1.00 1.00 C ATOM 51 CD LYS A 4 10.101 3.362 -9.374 1.00 1.00 C ATOM 52 CE LYS A 4 11.041 3.267 -10.572 1.00 1.00 C ATOM 53 NZ LYS A 4 10.481 2.377 -11.628 1.00 1.00 N ATOM 0 H LYS A 4 9.820 3.047 -5.877 1.00 1.00 H new ATOM 0 HA LYS A 4 10.483 0.361 -6.547 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.597 3.078 -7.347 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.153 1.572 -8.052 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.182 1.216 -9.219 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.186 1.983 -7.997 1.00 1.00 H new ATOM 0 HD2 LYS A 4 9.086 3.560 -9.720 1.00 1.00 H new ATOM 0 HD3 LYS A 4 10.394 4.203 -8.745 1.00 1.00 H new ATOM 0 HE2 LYS A 4 11.211 4.262 -10.984 1.00 1.00 H new ATOM 0 HE3 LYS A 4 12.010 2.886 -10.248 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 11.234 1.763 -12.000 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 9.725 1.790 -11.222 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 10.093 2.956 -12.400 1.00 1.00 H new ATOM 67 N ARG A 5 12.844 -0.062 -5.728 1.00 1.00 N ATOM 68 CA ARG A 5 14.059 -0.427 -5.007 1.00 1.00 C ATOM 69 C ARG A 5 13.722 -0.829 -3.578 1.00 1.00 C ATOM 70 O ARG A 5 14.595 -0.862 -2.710 1.00 1.00 O ATOM 71 CB ARG A 5 15.034 0.746 -5.004 1.00 1.00 C ATOM 72 CG ARG A 5 15.142 1.378 -6.387 1.00 1.00 C ATOM 73 CD ARG A 5 14.480 2.752 -6.420 1.00 1.00 C ATOM 74 NE ARG A 5 15.258 3.669 -7.247 1.00 1.00 N ATOM 75 CZ ARG A 5 16.317 4.313 -6.768 1.00 1.00 C ATOM 76 NH1 ARG A 5 16.705 4.116 -5.515 1.00 1.00 N ATOM 77 NH2 ARG A 5 16.989 5.156 -7.541 1.00 1.00 N ATOM 0 H ARG A 5 12.552 -0.740 -6.431 1.00 1.00 H new ATOM 0 HA ARG A 5 14.525 -1.275 -5.509 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.704 1.495 -4.284 1.00 1.00 H new ATOM 0 HB3 ARG A 5 16.017 0.404 -4.680 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.192 1.471 -6.666 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.672 0.727 -7.125 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.467 2.666 -6.814 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.396 3.147 -5.408 1.00 1.00 H new ATOM 0 HE ARG A 5 14.982 3.819 -8.217 1.00 1.00 H new ATOM 0 HH11 ARG A 5 16.190 3.469 -4.917 1.00 1.00 H new ATOM 0 HH12 ARG A 5 17.518 4.611 -5.149 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.693 5.311 -8.505 1.00 1.00 H new ATOM 0 HH22 ARG A 5 17.802 5.649 -7.172 1.00 1.00 H new ATOM 91 N ASN A 6 12.451 -1.131 -3.338 1.00 1.00 N ATOM 92 CA ASN A 6 11.991 -1.528 -2.015 1.00 1.00 C ATOM 93 C ASN A 6 11.955 -3.046 -1.897 1.00 1.00 C ATOM 94 O ASN A 6 11.323 -3.725 -2.706 1.00 1.00 O ATOM 95 CB ASN A 6 10.603 -0.955 -1.760 1.00 1.00 C ATOM 96 CG ASN A 6 10.701 0.518 -1.388 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.255 1.319 -2.289 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.283 0.923 -0.304 1.00 1.00 N flip ATOM 0 H ASN A 6 11.718 -1.108 -4.047 1.00 1.00 H new ATOM 0 HA ASN A 6 12.685 -1.138 -1.271 1.00 1.00 H new ATOM 0 HB2 ASN A 6 9.984 -1.072 -2.650 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.115 -1.508 -0.957 1.00 1.00 H new ATOM 0 HD21 ASN A 6 9.864 0.269 0.358 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.355 1.912 -0.067 1.00 1.00 H new ATOM 105 N TRP A 7 12.634 -3.574 -0.884 1.00 1.00 N ATOM 106 CA TRP A 7 12.677 -5.015 -0.659 1.00 1.00 C ATOM 107 C TRP A 7 11.271 -5.602 -0.701 1.00 1.00 C ATOM 108 O TRP A 7 10.396 -5.192 0.062 1.00 1.00 O ATOM 109 CB TRP A 7 13.321 -5.309 0.686 1.00 1.00 C ATOM 110 CG TRP A 7 14.807 -5.467 0.588 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.561 -5.537 -0.553 1.00 1.00 C ATOM 112 CD2 TRP A 7 15.726 -5.576 1.688 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.876 -5.678 -0.201 1.00 1.00 N ATOM 114 CE2 TRP A 7 17.012 -5.706 1.154 1.00 1.00 C ATOM 115 CE3 TRP A 7 15.578 -5.575 3.071 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.133 -5.833 1.958 1.00 1.00 C ATOM 117 CZ3 TRP A 7 16.693 -5.701 3.887 1.00 1.00 C ATOM 118 CH2 TRP A 7 17.962 -5.829 3.333 1.00 1.00 C ATOM 0 H TRP A 7 13.162 -3.026 -0.205 1.00 1.00 H new ATOM 0 HA TRP A 7 13.271 -5.475 -1.449 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.090 -4.501 1.380 1.00 1.00 H new ATOM 0 HB3 TRP A 7 12.889 -6.219 1.101 1.00 1.00 H new ATOM 0 HD1 TRP A 7 15.181 -5.489 -1.563 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.649 -5.752 -0.863 1.00 1.00 H new ATOM 0 HE3 TRP A 7 14.596 -5.476 3.509 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.117 -5.933 1.523 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 16.574 -5.700 4.960 1.00 1.00 H new ATOM 0 HH2 TRP A 7 18.821 -5.926 3.980 1.00 1.00 H new ATOM 129 N CYS A 8 11.061 -6.563 -1.595 1.00 1.00 N ATOM 130 CA CYS A 8 9.758 -7.207 -1.734 1.00 1.00 C ATOM 131 C CYS A 8 9.459 -8.063 -0.510 1.00 1.00 C ATOM 132 O CYS A 8 10.371 -8.521 0.178 1.00 1.00 O ATOM 133 CB CYS A 8 9.737 -8.074 -2.991 1.00 1.00 C ATOM 134 SG CYS A 8 8.166 -7.972 -3.867 1.00 1.00 S ATOM 0 H CYS A 8 11.775 -6.913 -2.234 1.00 1.00 H new ATOM 0 HA CYS A 8 8.993 -6.435 -1.819 1.00 1.00 H new ATOM 0 HB2 CYS A 8 10.542 -7.764 -3.657 1.00 1.00 H new ATOM 0 HB3 CYS A 8 9.931 -9.111 -2.717 1.00 1.00 H new ATOM 209 N CYS A 14 2.494 -3.750 -5.062 1.00 1.00 N ATOM 210 CA CYS A 14 3.323 -2.548 -5.055 1.00 1.00 C ATOM 211 C CYS A 14 2.620 -1.419 -5.788 1.00 1.00 C ATOM 212 O CYS A 14 1.436 -1.513 -6.108 1.00 1.00 O ATOM 213 CB CYS A 14 4.672 -2.833 -5.699 1.00 1.00 C ATOM 214 SG CYS A 14 6.039 -2.405 -4.610 1.00 1.00 S ATOM 0 HA CYS A 14 3.487 -2.245 -4.021 1.00 1.00 H new ATOM 0 HB2 CYS A 14 4.733 -3.889 -5.961 1.00 1.00 H new ATOM 0 HB3 CYS A 14 4.757 -2.269 -6.628 1.00 1.00 H new ATOM 219 N CYS A 15 3.351 -0.339 -6.029 1.00 1.00 N ATOM 220 CA CYS A 15 2.791 0.825 -6.701 1.00 1.00 C ATOM 221 C CYS A 15 3.048 0.750 -8.200 1.00 1.00 C ATOM 222 O CYS A 15 4.091 1.187 -8.686 1.00 1.00 O ATOM 223 CB CYS A 15 3.399 2.097 -6.111 1.00 1.00 C ATOM 224 SG CYS A 15 2.752 2.468 -4.465 1.00 1.00 S ATOM 0 H CYS A 15 4.333 -0.245 -5.769 1.00 1.00 H new ATOM 0 HA CYS A 15 1.712 0.844 -6.546 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.482 1.988 -6.057 1.00 1.00 H new ATOM 0 HB3 CYS A 15 3.196 2.936 -6.776 1.00 1.00 H new ATOM 0 HG CYS A 15 3.722 2.437 -3.600 1.00 1.00 H new ATOM 229 N CYS A 16 2.088 0.183 -8.927 1.00 1.00 N ATOM 230 CA CYS A 16 2.200 0.035 -10.375 1.00 1.00 C ATOM 231 C CYS A 16 2.932 1.224 -10.978 1.00 1.00 C ATOM 232 O CYS A 16 2.822 2.350 -10.491 1.00 1.00 O ATOM 233 CB CYS A 16 0.814 -0.101 -11.003 1.00 1.00 C ATOM 234 SG CYS A 16 -0.379 1.055 -10.306 1.00 1.00 S ATOM 0 H CYS A 16 1.221 -0.183 -8.534 1.00 1.00 H new ATOM 0 HA CYS A 16 2.772 -0.869 -10.585 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.889 0.064 -12.078 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.453 -1.120 -10.861 1.00 1.00 H new ATOM 239 N PRO A 17 3.696 0.981 -12.052 1.00 1.00 N ATOM 240 CA PRO A 17 3.834 -0.356 -12.642 1.00 1.00 C ATOM 241 C PRO A 17 4.844 -1.216 -11.888 1.00 1.00 C ATOM 242 O PRO A 17 5.247 -2.277 -12.363 1.00 1.00 O ATOM 243 CB PRO A 17 4.308 -0.078 -14.060 1.00 1.00 C ATOM 244 CG PRO A 17 4.981 1.259 -14.012 1.00 1.00 C ATOM 245 CD PRO A 17 4.481 1.984 -12.781 1.00 1.00 C ATOM 0 HA PRO A 17 2.901 -0.918 -12.603 1.00 1.00 H new ATOM 0 HB2 PRO A 17 4.998 -0.851 -14.400 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.470 -0.069 -14.757 1.00 1.00 H new ATOM 0 HG2 PRO A 17 6.064 1.141 -13.972 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.756 1.833 -14.911 1.00 1.00 H new ATOM 0 HD2 PRO A 17 5.309 2.355 -12.176 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.871 2.846 -13.050 1.00 1.00 H new ATOM 253 N MET A 18 5.244 -0.751 -10.710 1.00 1.00 N ATOM 254 CA MET A 18 6.201 -1.469 -9.881 1.00 1.00 C ATOM 255 C MET A 18 5.755 -2.910 -9.681 1.00 1.00 C ATOM 256 O MET A 18 4.673 -3.168 -9.153 1.00 1.00 O ATOM 257 CB MET A 18 6.325 -0.770 -8.535 1.00 1.00 C ATOM 258 CG MET A 18 7.175 0.491 -8.646 1.00 1.00 C ATOM 259 SD MET A 18 6.777 1.700 -7.373 1.00 1.00 S ATOM 260 CE MET A 18 6.547 0.630 -5.944 1.00 1.00 C ATOM 0 H MET A 18 4.917 0.127 -10.307 1.00 1.00 H new ATOM 0 HA MET A 18 7.171 -1.475 -10.379 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.333 -0.512 -8.163 1.00 1.00 H new ATOM 0 HB3 MET A 18 6.771 -1.450 -7.809 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.229 0.223 -8.572 1.00 1.00 H new ATOM 0 HG3 MET A 18 7.028 0.940 -9.628 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.277 1.233 -5.077 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.751 -0.086 -6.150 1.00 1.00 H new ATOM 0 HE3 MET A 18 7.473 0.094 -5.738 1.00 1.00 H new ATOM 270 N LYS A 19 6.594 -3.848 -10.106 1.00 1.00 N ATOM 271 CA LYS A 19 6.285 -5.266 -9.974 1.00 1.00 C ATOM 272 C LYS A 19 7.405 -5.975 -9.216 1.00 1.00 C ATOM 273 O LYS A 19 8.587 -5.742 -9.476 1.00 1.00 O ATOM 274 CB LYS A 19 6.071 -5.874 -11.369 1.00 1.00 C ATOM 275 CG LYS A 19 6.803 -7.207 -11.557 1.00 1.00 C ATOM 276 CD LYS A 19 6.143 -8.321 -10.751 1.00 1.00 C ATOM 277 CE LYS A 19 5.016 -8.983 -11.540 1.00 1.00 C ATOM 278 NZ LYS A 19 5.484 -10.229 -12.211 1.00 1.00 N ATOM 0 H LYS A 19 7.494 -3.651 -10.545 1.00 1.00 H new ATOM 0 HA LYS A 19 5.366 -5.395 -9.402 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.004 -6.025 -11.534 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.414 -5.167 -12.124 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.810 -7.475 -12.614 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.843 -7.100 -11.249 1.00 1.00 H new ATOM 0 HD2 LYS A 19 6.889 -9.069 -10.481 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.748 -7.914 -9.820 1.00 1.00 H new ATOM 0 HE2 LYS A 19 4.189 -9.217 -10.870 1.00 1.00 H new ATOM 0 HE3 LYS A 19 4.634 -8.287 -12.287 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 4.696 -10.656 -12.739 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 6.257 -10.000 -12.868 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 5.826 -10.902 -11.495 1.00 1.00 H new ATOM 292 N CYS A 20 7.026 -6.838 -8.279 1.00 1.00 N ATOM 293 CA CYS A 20 7.998 -7.580 -7.483 1.00 1.00 C ATOM 294 C CYS A 20 9.050 -8.206 -8.389 1.00 1.00 C ATOM 295 O CYS A 20 8.760 -9.135 -9.143 1.00 1.00 O ATOM 296 CB CYS A 20 7.294 -8.665 -6.673 1.00 1.00 C ATOM 297 SG CYS A 20 8.336 -9.322 -5.360 1.00 1.00 S ATOM 0 H CYS A 20 6.053 -7.041 -8.052 1.00 1.00 H new ATOM 0 HA CYS A 20 8.489 -6.890 -6.797 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.381 -8.257 -6.239 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.996 -9.476 -7.338 1.00 1.00 H new ATOM 302 N VAL A 21 10.270 -7.689 -8.313 1.00 1.00 N ATOM 303 CA VAL A 21 11.369 -8.191 -9.129 1.00 1.00 C ATOM 304 C VAL A 21 12.390 -8.919 -8.262 1.00 1.00 C ATOM 305 O VAL A 21 12.434 -8.733 -7.046 1.00 1.00 O ATOM 306 CB VAL A 21 12.034 -7.036 -9.869 1.00 1.00 C ATOM 307 CG1 VAL A 21 13.285 -7.510 -10.599 1.00 1.00 C ATOM 308 CG2 VAL A 21 11.051 -6.403 -10.852 1.00 1.00 C ATOM 0 H VAL A 21 10.524 -6.920 -7.693 1.00 1.00 H new ATOM 0 HA VAL A 21 10.970 -8.898 -9.857 1.00 1.00 H new ATOM 0 HB VAL A 21 12.331 -6.285 -9.137 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.743 -6.669 -11.120 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.993 -7.920 -9.879 1.00 1.00 H new ATOM 0 HG13 VAL A 21 13.015 -8.281 -11.321 1.00 1.00 H new ATOM 0 HG21 VAL A 21 11.538 -5.579 -11.374 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.728 -7.151 -11.576 1.00 1.00 H new ATOM 0 HG23 VAL A 21 10.185 -6.026 -10.308 1.00 1.00 H new ATOM 318 N TYR A 22 13.208 -9.749 -8.901 1.00 1.00 N ATOM 319 CA TYR A 22 14.232 -10.518 -8.203 1.00 1.00 C ATOM 320 C TYR A 22 15.610 -9.946 -8.502 1.00 1.00 C ATOM 321 O TYR A 22 15.821 -9.325 -9.545 1.00 1.00 O ATOM 322 CB TYR A 22 14.167 -11.977 -8.644 1.00 1.00 C ATOM 323 CG TYR A 22 14.929 -12.908 -7.733 1.00 1.00 C ATOM 324 CD1 TYR A 22 16.313 -12.892 -7.723 1.00 1.00 C ATOM 325 CD2 TYR A 22 14.242 -13.784 -6.910 1.00 1.00 C ATOM 326 CE1 TYR A 22 17.009 -13.751 -6.888 1.00 1.00 C ATOM 327 CE2 TYR A 22 14.941 -14.643 -6.077 1.00 1.00 C ATOM 328 CZ TYR A 22 16.320 -14.621 -6.070 1.00 1.00 C ATOM 329 OH TYR A 22 17.012 -15.475 -5.243 1.00 1.00 O ATOM 0 H TYR A 22 13.181 -9.907 -9.908 1.00 1.00 H new ATOM 0 HA TYR A 22 14.053 -10.459 -7.129 1.00 1.00 H new ATOM 0 HB2 TYR A 22 13.124 -12.292 -8.684 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.565 -12.062 -9.655 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.850 -12.210 -8.366 1.00 1.00 H new ATOM 0 HD2 TYR A 22 13.162 -13.798 -6.917 1.00 1.00 H new ATOM 0 HE1 TYR A 22 18.089 -13.739 -6.878 1.00 1.00 H new ATOM 0 HE2 TYR A 22 14.407 -15.328 -5.435 1.00 1.00 H new ATOM 0 HH TYR A 22 17.862 -15.062 -4.984 1.00 1.00 H new ATOM 339 N ALA A 23 16.547 -10.158 -7.587 1.00 1.00 N ATOM 340 CA ALA A 23 17.905 -9.661 -7.760 1.00 1.00 C ATOM 341 C ALA A 23 18.866 -10.825 -8.004 1.00 1.00 C ATOM 342 O ALA A 23 18.904 -11.381 -9.102 1.00 1.00 O ATOM 343 CB ALA A 23 18.324 -8.861 -6.528 1.00 1.00 C ATOM 0 H ALA A 23 16.392 -10.670 -6.719 1.00 1.00 H new ATOM 0 HA ALA A 23 17.939 -9.004 -8.629 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.341 -8.492 -6.663 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.646 -8.018 -6.394 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.285 -9.502 -5.647 1.00 1.00 H new ATOM 349 N TRP A 24 19.635 -11.199 -6.982 1.00 1.00 N ATOM 350 CA TRP A 24 20.582 -12.303 -7.101 1.00 1.00 C ATOM 351 C TRP A 24 20.915 -12.851 -5.721 1.00 1.00 C ATOM 352 O TRP A 24 20.490 -13.949 -5.358 1.00 1.00 O ATOM 353 CB TRP A 24 21.857 -11.842 -7.805 1.00 1.00 C ATOM 354 CG TRP A 24 22.121 -10.374 -7.645 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.412 -9.346 -8.203 1.00 1.00 C ATOM 356 CD2 TRP A 24 23.184 -9.767 -6.882 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.978 -8.163 -7.819 1.00 1.00 N ATOM 358 CE2 TRP A 24 23.056 -8.379 -7.017 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.227 -10.264 -6.098 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.927 -7.496 -6.402 1.00 1.00 C ATOM 361 CZ3 TRP A 24 25.105 -9.384 -5.479 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.956 -8.012 -5.630 1.00 1.00 C ATOM 0 H TRP A 24 19.620 -10.754 -6.065 1.00 1.00 H new ATOM 0 HA TRP A 24 20.125 -13.092 -7.698 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.705 -12.402 -7.411 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.784 -12.078 -8.867 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.548 -9.452 -8.842 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.638 -7.242 -8.096 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.351 -11.330 -5.973 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.807 -6.429 -6.521 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.912 -9.771 -4.874 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.648 -7.341 -5.142 1.00 1.00 H new ATOM 373 N TYR A 25 21.673 -12.079 -4.954 1.00 1.00 N ATOM 374 CA TYR A 25 22.061 -12.473 -3.612 1.00 1.00 C ATOM 375 C TYR A 25 20.998 -12.040 -2.607 1.00 1.00 C ATOM 376 O TYR A 25 21.248 -11.995 -1.402 1.00 1.00 O ATOM 377 CB TYR A 25 23.412 -11.849 -3.264 1.00 1.00 C ATOM 378 CG TYR A 25 23.295 -10.499 -2.593 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.675 -9.450 -3.249 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.803 -10.313 -1.319 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.565 -8.216 -2.631 1.00 1.00 C ATOM 382 CE2 TYR A 25 23.691 -9.077 -0.703 1.00 1.00 C ATOM 383 CZ TYR A 25 23.073 -8.036 -1.361 1.00 1.00 C ATOM 384 OH TYR A 25 22.961 -6.809 -0.748 1.00 1.00 O ATOM 0 H TYR A 25 22.032 -11.170 -5.244 1.00 1.00 H new ATOM 0 HA TYR A 25 22.151 -13.558 -3.569 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.959 -12.526 -2.608 1.00 1.00 H new ATOM 0 HB3 TYR A 25 24.001 -11.744 -4.175 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.277 -9.594 -4.243 1.00 1.00 H new ATOM 0 HD2 TYR A 25 24.286 -11.131 -0.805 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.083 -7.396 -3.142 1.00 1.00 H new ATOM 0 HE2 TYR A 25 24.087 -8.930 0.291 1.00 1.00 H new ATOM 0 HH TYR A 25 23.368 -6.850 0.142 1.00 1.00 H new ATOM 394 N ASN A 26 19.811 -11.720 -3.113 1.00 1.00 N ATOM 395 CA ASN A 26 18.705 -11.285 -2.273 1.00 1.00 C ATOM 396 C ASN A 26 17.383 -11.683 -2.911 1.00 1.00 C ATOM 397 O ASN A 26 16.842 -10.955 -3.742 1.00 1.00 O ATOM 398 CB ASN A 26 18.754 -9.771 -2.088 1.00 1.00 C ATOM 399 CG ASN A 26 19.626 -9.412 -0.894 1.00 1.00 C ATOM 400 OD1 ASN A 26 20.367 -8.316 -1.012 1.00 1.00 O flip ATOM 401 ND2 ASN A 26 19.630 -10.111 0.119 1.00 1.00 N flip ATOM 0 H ASN A 26 19.592 -11.755 -4.109 1.00 1.00 H new ATOM 0 HA ASN A 26 18.791 -11.765 -1.298 1.00 1.00 H new ATOM 0 HB2 ASN A 26 19.148 -9.300 -2.989 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.746 -9.383 -1.940 1.00 1.00 H new ATOM 0 HD21 ASN A 26 19.044 -10.945 0.166 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.219 -9.856 0.912 1.00 1.00 H new ATOM 408 N GLU A 27 16.875 -12.843 -2.525 1.00 1.00 N ATOM 409 CA GLU A 27 15.614 -13.347 -3.061 1.00 1.00 C ATOM 410 C GLU A 27 14.485 -12.360 -2.789 1.00 1.00 C ATOM 411 O GLU A 27 13.530 -12.268 -3.560 1.00 1.00 O ATOM 412 CB GLU A 27 15.283 -14.699 -2.437 1.00 1.00 C ATOM 413 CG GLU A 27 13.837 -15.096 -2.714 1.00 1.00 C ATOM 414 CD GLU A 27 13.607 -16.553 -2.334 1.00 1.00 C ATOM 415 OE1 GLU A 27 14.348 -17.422 -2.838 1.00 1.00 O ATOM 416 OE2 GLU A 27 12.686 -16.822 -1.535 1.00 1.00 O ATOM 0 H GLU A 27 17.316 -13.457 -1.840 1.00 1.00 H new ATOM 0 HA GLU A 27 15.720 -13.467 -4.139 1.00 1.00 H new ATOM 0 HB2 GLU A 27 15.954 -15.460 -2.835 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.451 -14.657 -1.361 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.162 -14.454 -2.148 1.00 1.00 H new ATOM 0 HG3 GLU A 27 13.608 -14.948 -3.769 1.00 1.00 H new ATOM 423 N GLN A 28 14.601 -11.621 -1.689 1.00 1.00 N ATOM 424 CA GLN A 28 13.589 -10.639 -1.315 1.00 1.00 C ATOM 425 C GLN A 28 13.367 -9.651 -2.452 1.00 1.00 C ATOM 426 O GLN A 28 12.340 -8.975 -2.511 1.00 1.00 O ATOM 427 CB GLN A 28 14.034 -9.900 -0.059 1.00 1.00 C ATOM 428 CG GLN A 28 15.414 -9.273 -0.244 1.00 1.00 C ATOM 429 CD GLN A 28 15.892 -8.660 1.066 1.00 1.00 C ATOM 430 OE1 GLN A 28 17.196 -8.722 1.308 1.00 1.00 O flip ATOM 431 NE2 GLN A 28 15.094 -8.137 1.845 1.00 1.00 N flip ATOM 0 H GLN A 28 15.386 -11.684 -1.041 1.00 1.00 H new ATOM 0 HA GLN A 28 12.650 -11.154 -1.115 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.309 -9.123 0.185 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.056 -10.591 0.784 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.123 -10.029 -0.580 1.00 1.00 H new ATOM 0 HG3 GLN A 28 15.373 -8.507 -1.019 1.00 1.00 H new ATOM 0 HE21 GLN A 28 14.100 -8.113 1.617 1.00 1.00 H new ATOM 0 HE22 GLN A 28 15.427 -7.728 2.718 1.00 1.00 H new ATOM 440 N GLY A 29 14.337 -9.574 -3.355 1.00 1.00 N ATOM 441 CA GLY A 29 14.260 -8.674 -4.499 1.00 1.00 C ATOM 442 C GLY A 29 13.681 -7.327 -4.092 1.00 1.00 C ATOM 443 O GLY A 29 13.681 -6.968 -2.914 1.00 1.00 O ATOM 0 H GLY A 29 15.192 -10.129 -3.316 1.00 1.00 H new ATOM 0 HA2 GLY A 29 15.254 -8.534 -4.924 1.00 1.00 H new ATOM 0 HA3 GLY A 29 13.641 -9.120 -5.277 1.00 1.00 H new ATOM 447 N SER A 30 13.185 -6.584 -5.075 1.00 1.00 N ATOM 448 CA SER A 30 12.597 -5.271 -4.829 1.00 1.00 C ATOM 449 C SER A 30 11.624 -4.912 -5.940 1.00 1.00 C ATOM 450 O SER A 30 11.641 -5.514 -7.012 1.00 1.00 O ATOM 451 CB SER A 30 13.690 -4.214 -4.735 1.00 1.00 C ATOM 452 OG SER A 30 14.701 -4.460 -5.702 1.00 1.00 O ATOM 0 H SER A 30 13.178 -6.870 -6.054 1.00 1.00 H new ATOM 0 HA SER A 30 12.055 -5.305 -3.884 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.262 -3.224 -4.891 1.00 1.00 H new ATOM 0 HB3 SER A 30 14.125 -4.219 -3.735 1.00 1.00 H new ATOM 0 HG SER A 30 15.396 -3.772 -5.631 1.00 1.00 H new ATOM 458 N CYS A 31 10.776 -3.925 -5.679 1.00 1.00 N ATOM 459 CA CYS A 31 9.791 -3.486 -6.660 1.00 1.00 C ATOM 460 C CYS A 31 10.453 -2.658 -7.748 1.00 1.00 C ATOM 461 O CYS A 31 11.159 -1.691 -7.466 1.00 1.00 O ATOM 462 CB CYS A 31 8.704 -2.665 -5.980 1.00 1.00 C ATOM 463 SG CYS A 31 7.503 -3.695 -5.123 1.00 1.00 S ATOM 0 H CYS A 31 10.750 -3.414 -4.797 1.00 1.00 H new ATOM 0 HA CYS A 31 9.343 -4.369 -7.115 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.163 -1.978 -5.269 1.00 1.00 H new ATOM 0 HB3 CYS A 31 8.191 -2.057 -6.726 1.00 1.00 H new ATOM 468 N GLN A 32 10.214 -3.040 -8.995 1.00 1.00 N ATOM 469 CA GLN A 32 10.780 -2.330 -10.134 1.00 1.00 C ATOM 470 C GLN A 32 9.810 -2.369 -11.304 1.00 1.00 C ATOM 471 O GLN A 32 9.329 -3.436 -11.689 1.00 1.00 O ATOM 472 CB GLN A 32 12.111 -2.960 -10.535 1.00 1.00 C ATOM 473 CG GLN A 32 13.231 -2.536 -9.589 1.00 1.00 C ATOM 474 CD GLN A 32 14.527 -3.251 -9.952 1.00 1.00 C ATOM 475 OE1 GLN A 32 14.930 -3.275 -11.115 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.181 -3.835 -8.954 1.00 1.00 N ATOM 0 H GLN A 32 9.631 -3.839 -9.244 1.00 1.00 H new ATOM 0 HA GLN A 32 10.953 -1.291 -9.853 1.00 1.00 H new ATOM 0 HB2 GLN A 32 12.018 -4.046 -10.529 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.362 -2.667 -11.554 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.375 -1.457 -9.645 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.955 -2.768 -8.560 1.00 1.00 H new ATOM 0 HE21 GLN A 32 14.810 -3.790 -8.005 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.055 -4.329 -9.137 1.00 1.00 H new ATOM 485 N SER A 33 9.522 -1.202 -11.868 1.00 1.00 N ATOM 486 CA SER A 33 8.608 -1.108 -12.996 1.00 1.00 C ATOM 487 C SER A 33 9.024 -2.093 -14.081 1.00 1.00 C ATOM 488 O SER A 33 10.016 -1.879 -14.779 1.00 1.00 O ATOM 489 CB SER A 33 8.614 0.310 -13.549 1.00 1.00 C ATOM 490 OG SER A 33 9.802 0.546 -14.292 1.00 1.00 O ATOM 0 H SER A 33 9.909 -0.309 -11.562 1.00 1.00 H new ATOM 0 HA SER A 33 7.600 -1.353 -12.662 1.00 1.00 H new ATOM 0 HB2 SER A 33 7.743 0.463 -14.186 1.00 1.00 H new ATOM 0 HB3 SER A 33 8.540 1.027 -12.731 1.00 1.00 H new ATOM 0 HG SER A 33 10.322 -0.283 -14.350 1.00 1.00 H new ATOM 496 N THR A 34 8.269 -3.178 -14.215 1.00 1.00 N ATOM 497 CA THR A 34 8.567 -4.201 -15.207 1.00 1.00 C ATOM 498 C THR A 34 7.874 -3.888 -16.527 1.00 1.00 C ATOM 499 O THR A 34 6.823 -3.247 -16.548 1.00 1.00 O ATOM 500 CB THR A 34 8.116 -5.565 -14.692 1.00 1.00 C ATOM 501 OG1 THR A 34 6.700 -5.613 -14.625 1.00 1.00 O ATOM 502 CG2 THR A 34 8.713 -5.848 -13.317 1.00 1.00 C ATOM 0 H THR A 34 7.444 -3.371 -13.647 1.00 1.00 H new ATOM 0 HA THR A 34 9.643 -4.217 -15.379 1.00 1.00 H new ATOM 0 HB THR A 34 8.469 -6.329 -15.385 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.370 -6.341 -15.192 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.378 -6.825 -12.969 1.00 1.00 H new ATOM 0 HG22 THR A 34 9.801 -5.840 -13.384 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.387 -5.081 -12.614 1.00 1.00 H new ATOM 510 N ILE A 35 8.466 -4.343 -17.629 1.00 1.00 N ATOM 511 CA ILE A 35 7.901 -4.108 -18.954 1.00 1.00 C ATOM 512 C ILE A 35 6.524 -4.745 -19.055 1.00 1.00 C ATOM 513 O ILE A 35 5.633 -4.217 -19.720 1.00 1.00 O ATOM 514 CB ILE A 35 8.816 -4.680 -20.028 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.278 -4.412 -19.683 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.474 -4.087 -21.391 1.00 1.00 C ATOM 517 CD1 ILE A 35 11.023 -5.713 -19.396 1.00 1.00 C ATOM 0 H ILE A 35 9.336 -4.876 -17.630 1.00 1.00 H new ATOM 0 HA ILE A 35 7.808 -3.033 -19.107 1.00 1.00 H new ATOM 0 HB ILE A 35 8.664 -5.758 -20.071 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.760 -3.888 -20.509 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.335 -3.757 -18.814 1.00 1.00 H new ATOM 0 HG21 ILE A 35 9.137 -4.507 -22.147 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.441 -4.325 -21.643 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.599 -3.005 -21.359 1.00 1.00 H new ATOM 0 HD11 ILE A 35 12.062 -5.491 -19.153 1.00 1.00 H new ATOM 0 HD12 ILE A 35 10.554 -6.222 -18.554 1.00 1.00 H new ATOM 0 HD13 ILE A 35 10.985 -6.356 -20.276 1.00 1.00 H new ATOM 529 N SER A 36 6.351 -5.879 -18.384 1.00 1.00 N ATOM 530 CA SER A 36 5.077 -6.581 -18.389 1.00 1.00 C ATOM 531 C SER A 36 4.015 -5.706 -17.741 1.00 1.00 C ATOM 532 O SER A 36 2.836 -5.777 -18.085 1.00 1.00 O ATOM 533 CB SER A 36 5.207 -7.896 -17.631 1.00 1.00 C ATOM 534 OG SER A 36 5.128 -7.668 -16.230 1.00 1.00 O ATOM 0 H SER A 36 7.079 -6.330 -17.830 1.00 1.00 H new ATOM 0 HA SER A 36 4.785 -6.797 -19.417 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.418 -8.581 -17.940 1.00 1.00 H new ATOM 0 HB3 SER A 36 6.156 -8.372 -17.876 1.00 1.00 H new ATOM 0 HG SER A 36 5.211 -8.521 -15.755 1.00 1.00 H new ATOM 540 N ALA A 37 4.454 -4.872 -16.803 1.00 1.00 N ATOM 541 CA ALA A 37 3.559 -3.963 -16.100 1.00 1.00 C ATOM 542 C ALA A 37 2.952 -2.967 -17.078 1.00 1.00 C ATOM 543 O ALA A 37 1.955 -2.311 -16.775 1.00 1.00 O ATOM 544 CB ALA A 37 4.329 -3.223 -15.009 1.00 1.00 C ATOM 0 H ALA A 37 5.430 -4.808 -16.512 1.00 1.00 H new ATOM 0 HA ALA A 37 2.755 -4.538 -15.641 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.656 -2.544 -14.485 1.00 1.00 H new ATOM 0 HB2 ALA A 37 4.740 -3.943 -14.302 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.141 -2.653 -15.460 1.00 1.00 H new ATOM 550 N LEU A 38 3.559 -2.861 -18.257 1.00 1.00 N ATOM 551 CA LEU A 38 3.084 -1.952 -19.289 1.00 1.00 C ATOM 552 C LEU A 38 1.676 -2.336 -19.719 1.00 1.00 C ATOM 553 O LEU A 38 0.841 -1.474 -19.992 1.00 1.00 O ATOM 554 CB LEU A 38 4.024 -1.999 -20.488 1.00 1.00 C ATOM 555 CG LEU A 38 5.399 -1.439 -20.136 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.344 -1.550 -21.327 1.00 1.00 C ATOM 557 CD2 LEU A 38 5.281 0.013 -19.681 1.00 1.00 C ATOM 0 H LEU A 38 4.385 -3.398 -18.520 1.00 1.00 H new ATOM 0 HA LEU A 38 3.064 -0.939 -18.887 1.00 1.00 H new ATOM 0 HB2 LEU A 38 4.125 -3.028 -20.833 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.596 -1.427 -21.311 1.00 1.00 H new ATOM 0 HG LEU A 38 5.811 -2.027 -19.316 1.00 1.00 H new ATOM 0 HD11 LEU A 38 7.319 -1.146 -21.056 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.451 -2.597 -21.610 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.938 -0.987 -22.167 1.00 1.00 H new ATOM 0 HD21 LEU A 38 6.270 0.398 -19.433 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.849 0.612 -20.483 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.640 0.068 -18.801 1.00 1.00 H new ATOM 569 N TRP A 39 1.415 -3.637 -19.768 1.00 1.00 N ATOM 570 CA TRP A 39 0.103 -4.141 -20.155 1.00 1.00 C ATOM 571 C TRP A 39 -0.952 -3.611 -19.194 1.00 1.00 C ATOM 572 O TRP A 39 -2.141 -3.574 -19.513 1.00 1.00 O ATOM 573 CB TRP A 39 0.103 -5.668 -20.148 1.00 1.00 C ATOM 574 CG TRP A 39 1.430 -6.248 -20.534 1.00 1.00 C ATOM 575 CD1 TRP A 39 1.943 -7.453 -20.138 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.422 -5.646 -21.392 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.178 -7.612 -20.702 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.501 -6.535 -21.470 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.500 -4.445 -22.099 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.632 -6.257 -22.221 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.629 -4.160 -22.854 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.686 -5.058 -22.914 1.00 1.00 C ATOM 0 H TRP A 39 2.096 -4.363 -19.544 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.129 -3.798 -21.164 1.00 1.00 H new ATOM 0 HB2 TRP A 39 -0.169 -6.023 -19.154 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.661 -6.030 -20.836 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.453 -8.162 -19.487 1.00 1.00 H new ATOM 0 HE1 TRP A 39 3.776 -8.427 -20.566 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.684 -3.739 -22.059 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.452 -6.958 -22.265 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.686 -3.230 -23.400 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.558 -4.820 -23.506 1.00 1.00 H new ATOM 593 N LYS A 40 -0.500 -3.194 -18.016 1.00 1.00 N ATOM 594 CA LYS A 40 -1.385 -2.650 -16.994 1.00 1.00 C ATOM 595 C LYS A 40 -0.864 -1.296 -16.533 1.00 1.00 C ATOM 596 O LYS A 40 -0.894 -0.980 -15.344 1.00 1.00 O ATOM 597 CB LYS A 40 -1.462 -3.609 -15.810 1.00 1.00 C ATOM 598 CG LYS A 40 -0.069 -4.029 -15.350 1.00 1.00 C ATOM 599 CD LYS A 40 -0.141 -5.098 -14.263 1.00 1.00 C ATOM 600 CE LYS A 40 -0.411 -4.477 -12.896 1.00 1.00 C ATOM 601 NZ LYS A 40 0.404 -5.132 -11.834 1.00 1.00 N ATOM 0 H LYS A 40 0.483 -3.223 -17.745 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.383 -2.525 -17.413 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.992 -3.132 -14.986 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -2.037 -4.492 -16.090 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.497 -4.410 -16.200 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.469 -3.159 -14.972 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.929 -5.812 -14.503 1.00 1.00 H new ATOM 0 HD3 LYS A 40 0.796 -5.655 -14.234 1.00 1.00 H new ATOM 0 HE2 LYS A 40 -0.184 -3.411 -12.927 1.00 1.00 H new ATOM 0 HE3 LYS A 40 -1.470 -4.570 -12.654 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 0.199 -4.689 -10.916 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 0.168 -6.144 -11.790 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 1.414 -5.021 -12.054 1.00 1.00 H new ATOM 615 N LYS A 41 -0.379 -0.507 -17.488 1.00 1.00 N ATOM 616 CA LYS A 41 0.165 0.819 -17.202 1.00 1.00 C ATOM 617 C LYS A 41 -0.551 1.456 -16.018 1.00 1.00 C ATOM 618 O LYS A 41 -1.690 1.907 -16.137 1.00 1.00 O ATOM 619 CB LYS A 41 0.030 1.710 -18.434 1.00 1.00 C ATOM 620 CG LYS A 41 0.562 3.115 -18.160 1.00 1.00 C ATOM 621 CD LYS A 41 1.770 3.431 -19.039 1.00 1.00 C ATOM 622 CE LYS A 41 3.067 2.963 -18.385 1.00 1.00 C ATOM 623 NZ LYS A 41 4.259 3.511 -19.093 1.00 1.00 N ATOM 0 H LYS A 41 -0.351 -0.765 -18.474 1.00 1.00 H new ATOM 0 HA LYS A 41 1.219 0.712 -16.947 1.00 1.00 H new ATOM 0 HB2 LYS A 41 0.576 1.268 -19.268 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -1.017 1.766 -18.732 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -0.225 3.846 -18.343 1.00 1.00 H new ATOM 0 HG3 LYS A 41 0.841 3.203 -17.110 1.00 1.00 H new ATOM 0 HD2 LYS A 41 1.654 2.947 -20.009 1.00 1.00 H new ATOM 0 HD3 LYS A 41 1.819 4.504 -19.222 1.00 1.00 H new ATOM 0 HE2 LYS A 41 3.085 3.278 -17.342 1.00 1.00 H new ATOM 0 HE3 LYS A 41 3.107 1.874 -18.390 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 5.125 3.175 -18.625 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 4.253 3.190 -20.082 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 4.231 4.550 -19.066 1.00 1.00 H new ATOM 637 N CYS A 42 0.131 1.491 -14.877 1.00 1.00 N ATOM 638 CA CYS A 42 -0.425 2.074 -13.660 1.00 1.00 C ATOM 639 C CYS A 42 -1.304 3.271 -13.996 1.00 1.00 C ATOM 640 O CYS A 42 -0.752 4.366 -14.236 1.00 0.00 O ATOM 641 CB CYS A 42 0.710 2.505 -12.737 1.00 1.00 C ATOM 642 SG CYS A 42 0.146 2.855 -11.062 1.00 1.00 S ATOM 643 OXT CYS A 42 -2.543 3.114 -14.016 1.00 0.00 O ATOM 0 H CYS A 42 1.075 1.120 -14.770 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.038 1.326 -13.158 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.466 1.720 -12.705 1.00 1.00 H new ATOM 0 HB3 CYS A 42 1.190 3.393 -13.148 1.00 1.00 H new