USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 341 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 Single : A 83 LYS NZ :NH3+ 177:sc= 1.22 (180deg=1.22) USER MOD Single : A 84 GLN : amide:sc= 1.12 K(o=1.1,f=0) USER MOD Single : A 85 TYR OH : rot -165:sc= 1.26 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 ASN : amide:sc= 1.43 K(o=1.4,f=-6.9!) USER MOD Single : A 89 HIS : no HD1:sc=-0.00585 X(o=-0.0058,f=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.013 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.303 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0.00717 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD Single : A 121 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 82 4.157 7.976 1.641 1.00 1.00 N ATOM 58 CA VAL A 82 5.009 8.687 2.617 1.00 1.00 C ATOM 59 C VAL A 82 4.808 8.119 4.021 1.00 1.00 C ATOM 60 O VAL A 82 3.673 7.886 4.436 1.00 1.00 O ATOM 61 CB VAL A 82 4.651 10.192 2.628 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.355 10.997 3.734 1.00 1.00 C ATOM 63 CG2 VAL A 82 5.007 10.832 1.280 1.00 1.00 C ATOM 0 HA VAL A 82 6.050 8.554 2.323 1.00 1.00 H new ATOM 0 HB VAL A 82 3.579 10.230 2.822 1.00 1.00 H new ATOM 0 HG11 VAL A 82 5.051 12.042 3.673 1.00 1.00 H new ATOM 0 HG12 VAL A 82 5.079 10.595 4.709 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.435 10.925 3.605 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.750 11.891 1.301 1.00 1.00 H new ATOM 0 HG22 VAL A 82 6.076 10.721 1.096 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.449 10.339 0.484 1.00 1.00 H new ATOM 73 N LYS A 83 5.896 7.962 4.781 1.00 1.00 N ATOM 74 CA LYS A 83 5.881 7.657 6.216 1.00 1.00 C ATOM 75 C LYS A 83 6.261 8.923 6.981 1.00 1.00 C ATOM 76 O LYS A 83 7.340 9.486 6.787 1.00 1.00 O ATOM 77 CB LYS A 83 6.862 6.522 6.566 1.00 1.00 C ATOM 78 CG LYS A 83 6.298 5.128 6.254 1.00 1.00 C ATOM 79 CD LYS A 83 7.284 4.031 6.690 1.00 1.00 C ATOM 80 CE LYS A 83 6.625 2.644 6.659 1.00 1.00 C ATOM 81 NZ LYS A 83 7.616 1.557 6.911 1.00 1.00 N ATOM 0 H LYS A 83 6.840 8.046 4.404 1.00 1.00 H new ATOM 0 HA LYS A 83 4.882 7.322 6.495 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.789 6.666 6.011 1.00 1.00 H new ATOM 0 HB3 LYS A 83 7.112 6.579 7.625 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.346 4.993 6.767 1.00 1.00 H new ATOM 0 HG3 LYS A 83 6.100 5.042 5.186 1.00 1.00 H new ATOM 0 HD2 LYS A 83 8.153 4.038 6.032 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.645 4.242 7.697 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.836 2.599 7.410 1.00 1.00 H new ATOM 0 HE3 LYS A 83 6.152 2.487 5.690 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 7.127 0.639 6.933 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 8.327 1.552 6.152 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 8.086 1.721 7.824 1.00 1.00 H new ATOM 95 N GLN A 84 5.345 9.387 7.820 1.00 1.00 N ATOM 96 CA GLN A 84 5.588 10.434 8.807 1.00 1.00 C ATOM 97 C GLN A 84 6.125 9.756 10.075 1.00 1.00 C ATOM 98 O GLN A 84 5.757 8.622 10.377 1.00 1.00 O ATOM 99 CB GLN A 84 4.265 11.182 9.059 1.00 1.00 C ATOM 100 CG GLN A 84 4.390 12.358 10.043 1.00 1.00 C ATOM 101 CD GLN A 84 3.051 13.069 10.232 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.271 12.745 11.117 1.00 1.00 O ATOM 103 NE2 GLN A 84 2.717 14.056 9.425 1.00 1.00 N ATOM 0 H GLN A 84 4.387 9.037 7.835 1.00 1.00 H new ATOM 0 HA GLN A 84 6.321 11.165 8.467 1.00 1.00 H new ATOM 0 HB2 GLN A 84 3.884 11.556 8.109 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.528 10.477 9.443 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.749 11.993 11.005 1.00 1.00 H new ATOM 0 HG3 GLN A 84 5.131 13.067 9.674 1.00 1.00 H new ATOM 0 HE21 GLN A 84 3.352 14.343 8.680 1.00 1.00 H new ATOM 0 HE22 GLN A 84 1.823 14.533 9.545 1.00 1.00 H new ATOM 112 N TYR A 85 6.985 10.447 10.813 1.00 1.00 N ATOM 113 CA TYR A 85 7.554 9.991 12.081 1.00 1.00 C ATOM 114 C TYR A 85 7.578 11.155 13.074 1.00 1.00 C ATOM 115 O TYR A 85 7.751 12.309 12.674 1.00 1.00 O ATOM 116 CB TYR A 85 8.991 9.478 11.881 1.00 1.00 C ATOM 117 CG TYR A 85 9.183 8.292 10.953 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.255 8.484 9.560 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.391 7.008 11.491 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.539 7.398 8.710 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.693 5.919 10.648 1.00 1.00 C ATOM 122 CZ TYR A 85 9.771 6.115 9.251 1.00 1.00 C ATOM 123 OH TYR A 85 10.094 5.092 8.419 1.00 1.00 O ATOM 0 H TYR A 85 7.318 11.371 10.539 1.00 1.00 H new ATOM 0 HA TYR A 85 6.937 9.178 12.464 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.594 10.303 11.503 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.393 9.210 12.858 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.092 9.467 9.142 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.319 6.856 12.558 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.579 7.547 7.641 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.864 4.939 11.068 1.00 1.00 H new ATOM 0 HH TYR A 85 9.990 4.240 8.892 1.00 1.00 H new ATOM 133 N LYS A 86 7.488 10.848 14.368 1.00 1.00 N ATOM 134 CA LYS A 86 7.622 11.797 15.489 1.00 1.00 C ATOM 135 C LYS A 86 8.597 11.223 16.515 1.00 1.00 C ATOM 136 O LYS A 86 8.609 10.015 16.725 1.00 1.00 O ATOM 137 CB LYS A 86 6.232 12.051 16.101 1.00 1.00 C ATOM 138 CG LYS A 86 6.248 13.065 17.260 1.00 1.00 C ATOM 139 CD LYS A 86 4.820 13.428 17.691 1.00 1.00 C ATOM 140 CE LYS A 86 4.853 14.438 18.850 1.00 1.00 C ATOM 141 NZ LYS A 86 3.479 14.818 19.292 1.00 1.00 N ATOM 0 H LYS A 86 7.313 9.894 14.684 1.00 1.00 H new ATOM 0 HA LYS A 86 8.019 12.752 15.144 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.561 12.412 15.322 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.824 11.106 16.460 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.792 12.647 18.107 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.779 13.966 16.953 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.274 13.850 16.847 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.286 12.529 17.998 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.400 14.010 19.690 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.395 15.331 18.539 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.542 15.500 20.075 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.966 15.250 18.497 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.970 13.969 19.613 1.00 1.00 H new ATOM 155 N ASN A 87 9.378 12.080 17.171 1.00 1.00 N ATOM 156 CA ASN A 87 10.393 11.673 18.149 1.00 1.00 C ATOM 157 C ASN A 87 10.081 12.230 19.555 1.00 1.00 C ATOM 158 O ASN A 87 10.483 13.353 19.870 1.00 1.00 O ATOM 159 CB ASN A 87 11.783 12.075 17.629 1.00 1.00 C ATOM 160 CG ASN A 87 12.918 11.556 18.506 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.740 11.158 19.650 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.116 11.497 17.979 1.00 1.00 N ATOM 0 H ASN A 87 9.325 13.090 17.038 1.00 1.00 H new ATOM 0 HA ASN A 87 10.381 10.589 18.263 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.910 11.694 16.616 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.843 13.162 17.571 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.894 11.121 18.521 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.271 11.827 17.026 1.00 1.00 H new ATOM 169 N PRO A 88 9.395 11.464 20.428 1.00 1.00 N ATOM 170 CA PRO A 88 9.122 11.838 21.823 1.00 1.00 C ATOM 171 C PRO A 88 10.323 12.340 22.648 1.00 1.00 C ATOM 172 O PRO A 88 10.132 13.116 23.587 1.00 1.00 O ATOM 173 CB PRO A 88 8.517 10.585 22.464 1.00 1.00 C ATOM 174 CG PRO A 88 7.823 9.889 21.299 1.00 1.00 C ATOM 175 CD PRO A 88 8.739 10.195 20.117 1.00 1.00 C ATOM 0 HA PRO A 88 8.460 12.704 21.818 1.00 1.00 H new ATOM 0 HB2 PRO A 88 9.284 9.952 22.910 1.00 1.00 H new ATOM 0 HB3 PRO A 88 7.813 10.839 23.256 1.00 1.00 H new ATOM 0 HG2 PRO A 88 7.729 8.816 21.469 1.00 1.00 H new ATOM 0 HG3 PRO A 88 6.817 10.276 21.140 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.473 9.401 19.977 1.00 1.00 H new ATOM 0 HD3 PRO A 88 8.169 10.268 19.191 1.00 1.00 H new ATOM 183 N HIS A 89 11.554 11.924 22.314 1.00 1.00 N ATOM 184 CA HIS A 89 12.779 12.315 23.036 1.00 1.00 C ATOM 185 C HIS A 89 13.279 13.733 22.692 1.00 1.00 C ATOM 186 O HIS A 89 14.058 14.297 23.464 1.00 1.00 O ATOM 187 CB HIS A 89 13.879 11.268 22.794 1.00 1.00 C ATOM 188 CG HIS A 89 13.449 9.867 23.154 1.00 1.00 C ATOM 189 ND1 HIS A 89 13.375 9.341 24.431 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.029 8.902 22.276 1.00 1.00 C ATOM 191 CE1 HIS A 89 12.924 8.073 24.334 1.00 1.00 C ATOM 192 NE2 HIS A 89 12.710 7.786 23.033 1.00 1.00 N ATOM 0 H HIS A 89 11.731 11.300 21.527 1.00 1.00 H new ATOM 0 HA HIS A 89 12.525 12.347 24.095 1.00 1.00 H new ATOM 0 HB2 HIS A 89 14.173 11.294 21.745 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.760 11.533 23.378 1.00 1.00 H new ATOM 0 HD2 HIS A 89 12.960 8.994 21.202 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.761 7.399 25.162 1.00 1.00 H new ATOM 0 HE2 HIS A 89 12.370 6.896 22.668 1.00 1.00 H new ATOM 201 N THR A 90 12.833 14.319 21.575 1.00 1.00 N ATOM 202 CA THR A 90 13.291 15.636 21.080 1.00 1.00 C ATOM 203 C THR A 90 12.152 16.600 20.713 1.00 1.00 C ATOM 204 O THR A 90 12.363 17.814 20.677 1.00 1.00 O ATOM 205 CB THR A 90 14.182 15.465 19.842 1.00 1.00 C ATOM 206 OG1 THR A 90 13.403 14.963 18.778 1.00 1.00 O ATOM 207 CG2 THR A 90 15.327 14.475 20.052 1.00 1.00 C ATOM 0 H THR A 90 12.130 13.889 20.974 1.00 1.00 H new ATOM 0 HA THR A 90 13.842 16.074 21.912 1.00 1.00 H new ATOM 0 HB THR A 90 14.604 16.448 19.633 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.966 14.853 17.984 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.917 14.402 19.138 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.962 14.821 20.867 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.920 13.495 20.300 1.00 1.00 H new ATOM 215 N GLY A 91 10.945 16.083 20.456 1.00 1.00 N ATOM 216 CA GLY A 91 9.763 16.831 20.013 1.00 1.00 C ATOM 217 C GLY A 91 9.624 16.951 18.487 1.00 1.00 C ATOM 218 O GLY A 91 8.614 17.468 18.009 1.00 1.00 O ATOM 0 H GLY A 91 10.757 15.085 20.556 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.871 16.346 20.410 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.799 17.832 20.442 1.00 1.00 H new ATOM 222 N GLU A 92 10.617 16.497 17.713 1.00 1.00 N ATOM 223 CA GLU A 92 10.634 16.597 16.247 1.00 1.00 C ATOM 224 C GLU A 92 9.605 15.721 15.521 1.00 1.00 C ATOM 225 O GLU A 92 9.213 14.653 15.990 1.00 1.00 O ATOM 226 CB GLU A 92 12.030 16.230 15.718 1.00 1.00 C ATOM 227 CG GLU A 92 12.858 17.482 15.508 1.00 1.00 C ATOM 228 CD GLU A 92 14.336 17.163 15.215 1.00 1.00 C ATOM 229 OE1 GLU A 92 15.080 16.795 16.157 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.773 17.315 14.047 1.00 1.00 O ATOM 0 H GLU A 92 11.446 16.042 18.094 1.00 1.00 H new ATOM 0 HA GLU A 92 10.368 17.632 16.034 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.532 15.568 16.424 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.939 15.684 14.779 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.441 18.056 14.680 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.793 18.111 16.396 1.00 1.00 H new ATOM 237 N VAL A 93 9.268 16.146 14.299 1.00 1.00 N ATOM 238 CA VAL A 93 8.477 15.428 13.297 1.00 1.00 C ATOM 239 C VAL A 93 9.172 15.530 11.934 1.00 1.00 C ATOM 240 O VAL A 93 9.678 16.595 11.572 1.00 1.00 O ATOM 241 CB VAL A 93 7.076 16.057 13.193 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.152 15.299 12.227 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.393 16.146 14.559 1.00 1.00 C ATOM 0 H VAL A 93 9.561 17.063 13.962 1.00 1.00 H new ATOM 0 HA VAL A 93 8.387 14.383 13.592 1.00 1.00 H new ATOM 0 HB VAL A 93 7.239 17.060 12.799 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.179 15.789 12.195 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.591 15.298 11.229 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.030 14.272 12.571 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.407 16.595 14.444 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.289 15.146 14.980 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.996 16.760 15.228 1.00 1.00 H new ATOM 253 N ILE A 94 9.169 14.437 11.168 1.00 1.00 N ATOM 254 CA ILE A 94 9.726 14.333 9.812 1.00 1.00 C ATOM 255 C ILE A 94 8.842 13.455 8.923 1.00 1.00 C ATOM 256 O ILE A 94 8.030 12.666 9.400 1.00 1.00 O ATOM 257 CB ILE A 94 11.184 13.793 9.824 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.278 12.400 10.484 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.132 14.818 10.465 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.672 11.765 10.449 1.00 1.00 C ATOM 0 H ILE A 94 8.760 13.559 11.488 1.00 1.00 H new ATOM 0 HA ILE A 94 9.748 15.341 9.398 1.00 1.00 H new ATOM 0 HB ILE A 94 11.505 13.654 8.791 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.958 12.483 11.523 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.576 11.730 9.987 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.148 14.424 10.465 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.103 15.747 9.895 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.818 15.012 11.491 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.640 10.790 10.935 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.991 11.644 9.414 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.378 12.409 10.973 1.00 1.00 H new ATOM 272 N GLU A 95 9.051 13.559 7.619 1.00 1.00 N ATOM 273 CA GLU A 95 8.385 12.779 6.569 1.00 1.00 C ATOM 274 C GLU A 95 9.373 12.366 5.468 1.00 1.00 C ATOM 275 O GLU A 95 10.224 13.151 5.043 1.00 1.00 O ATOM 276 CB GLU A 95 7.252 13.612 5.940 1.00 1.00 C ATOM 277 CG GLU A 95 5.992 13.627 6.812 1.00 1.00 C ATOM 278 CD GLU A 95 4.942 14.666 6.373 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.871 15.032 5.174 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.162 15.106 7.251 1.00 1.00 O ATOM 0 H GLU A 95 9.724 14.223 7.237 1.00 1.00 H new ATOM 0 HA GLU A 95 7.979 11.878 7.029 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.597 14.634 5.786 1.00 1.00 H new ATOM 0 HB3 GLU A 95 7.007 13.207 4.958 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.538 12.636 6.795 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.279 13.828 7.844 1.00 1.00 H new ATOM 287 N THR A 96 9.249 11.122 4.999 1.00 1.00 N ATOM 288 CA THR A 96 10.054 10.540 3.905 1.00 1.00 C ATOM 289 C THR A 96 9.260 9.460 3.154 1.00 1.00 C ATOM 290 O THR A 96 8.315 8.891 3.694 1.00 1.00 O ATOM 291 CB THR A 96 11.391 9.995 4.452 1.00 1.00 C ATOM 292 OG1 THR A 96 12.042 9.223 3.463 1.00 1.00 O ATOM 293 CG2 THR A 96 11.257 9.094 5.680 1.00 1.00 C ATOM 0 H THR A 96 8.566 10.466 5.377 1.00 1.00 H new ATOM 0 HA THR A 96 10.286 11.326 3.186 1.00 1.00 H new ATOM 0 HB THR A 96 11.952 10.885 4.737 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.890 8.883 3.819 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.245 8.758 5.994 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.788 9.651 6.491 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.642 8.229 5.431 1.00 1.00 H new ATOM 301 N LYS A 97 9.642 9.150 1.910 1.00 1.00 N ATOM 302 CA LYS A 97 9.090 8.026 1.121 1.00 1.00 C ATOM 303 C LYS A 97 9.794 6.680 1.391 1.00 1.00 C ATOM 304 O LYS A 97 9.389 5.659 0.833 1.00 1.00 O ATOM 305 CB LYS A 97 9.129 8.394 -0.373 1.00 1.00 C ATOM 306 CG LYS A 97 8.168 9.548 -0.691 1.00 1.00 C ATOM 307 CD LYS A 97 8.213 9.915 -2.182 1.00 1.00 C ATOM 308 CE LYS A 97 7.248 11.072 -2.478 1.00 1.00 C ATOM 309 NZ LYS A 97 7.296 11.473 -3.913 1.00 1.00 N ATOM 0 H LYS A 97 10.356 9.678 1.408 1.00 1.00 H new ATOM 0 HA LYS A 97 8.058 7.874 1.438 1.00 1.00 H new ATOM 0 HB2 LYS A 97 10.144 8.676 -0.653 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.864 7.522 -0.971 1.00 1.00 H new ATOM 0 HG2 LYS A 97 7.152 9.265 -0.414 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.431 10.419 -0.091 1.00 1.00 H new ATOM 0 HD2 LYS A 97 9.227 10.198 -2.463 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.946 9.047 -2.785 1.00 1.00 H new ATOM 0 HE2 LYS A 97 6.232 10.775 -2.216 1.00 1.00 H new ATOM 0 HE3 LYS A 97 7.502 11.927 -1.852 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.632 12.257 -4.077 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 8.260 11.779 -4.156 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 7.030 10.663 -4.509 1.00 1.00 H new ATOM 323 N GLY A 98 10.837 6.671 2.228 1.00 1.00 N ATOM 324 CA GLY A 98 11.595 5.470 2.629 1.00 1.00 C ATOM 325 C GLY A 98 13.064 5.454 2.180 1.00 1.00 C ATOM 326 O GLY A 98 13.760 4.464 2.414 1.00 1.00 O ATOM 0 H GLY A 98 11.192 7.524 2.661 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.561 5.382 3.715 1.00 1.00 H new ATOM 0 HA3 GLY A 98 11.096 4.590 2.222 1.00 1.00 H new ATOM 330 N GLY A 99 13.541 6.520 1.526 1.00 1.00 N ATOM 331 CA GLY A 99 14.942 6.678 1.109 1.00 1.00 C ATOM 332 C GLY A 99 15.904 6.971 2.268 1.00 1.00 C ATOM 333 O GLY A 99 15.499 7.083 3.429 1.00 1.00 O ATOM 0 H GLY A 99 12.954 7.313 1.266 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.265 5.769 0.602 1.00 1.00 H new ATOM 0 HA3 GLY A 99 15.006 7.488 0.382 1.00 1.00 H new ATOM 337 N ASN A 100 17.195 7.112 1.950 1.00 1.00 N ATOM 338 CA ASN A 100 18.261 7.442 2.906 1.00 1.00 C ATOM 339 C ASN A 100 18.116 8.878 3.465 1.00 1.00 C ATOM 340 O ASN A 100 18.743 9.822 2.976 1.00 1.00 O ATOM 341 CB ASN A 100 19.624 7.193 2.224 1.00 1.00 C ATOM 342 CG ASN A 100 20.811 7.428 3.153 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.711 7.383 4.371 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.979 7.690 2.608 1.00 1.00 N ATOM 0 H ASN A 100 17.538 6.997 0.996 1.00 1.00 H new ATOM 0 HA ASN A 100 18.185 6.794 3.780 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.657 6.168 1.855 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.714 7.847 1.357 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.793 7.854 3.200 1.00 1.00 H new ATOM 0 HD22 ASN A 100 22.071 7.729 1.593 1.00 1.00 H new ATOM 351 N HIS A 101 17.286 9.040 4.503 1.00 1.00 N ATOM 352 CA HIS A 101 16.993 10.320 5.170 1.00 1.00 C ATOM 353 C HIS A 101 17.764 10.399 6.493 1.00 1.00 C ATOM 354 O HIS A 101 17.284 9.905 7.511 1.00 1.00 O ATOM 355 CB HIS A 101 15.458 10.453 5.327 1.00 1.00 C ATOM 356 CG HIS A 101 15.024 11.845 5.719 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.869 12.327 7.008 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.773 12.878 4.862 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.577 13.643 6.938 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.499 13.995 5.636 1.00 1.00 N ATOM 0 H HIS A 101 16.781 8.257 4.918 1.00 1.00 H new ATOM 0 HA HIS A 101 17.329 11.170 4.576 1.00 1.00 H new ATOM 0 HB2 HIS A 101 14.977 10.179 4.388 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.113 9.745 6.080 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.786 12.833 3.783 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.431 14.303 7.780 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.276 14.925 5.282 1.00 1.00 H new ATOM 369 N LYS A 102 18.958 11.003 6.495 1.00 1.00 N ATOM 370 CA LYS A 102 19.946 10.994 7.603 1.00 1.00 C ATOM 371 C LYS A 102 19.370 11.239 9.004 1.00 1.00 C ATOM 372 O LYS A 102 19.718 10.509 9.926 1.00 1.00 O ATOM 373 CB LYS A 102 21.075 11.988 7.247 1.00 1.00 C ATOM 374 CG LYS A 102 22.240 12.081 8.253 1.00 1.00 C ATOM 375 CD LYS A 102 22.997 10.756 8.452 1.00 1.00 C ATOM 376 CE LYS A 102 24.198 10.899 9.402 1.00 1.00 C ATOM 377 NZ LYS A 102 25.326 11.675 8.802 1.00 1.00 N ATOM 0 H LYS A 102 19.286 11.539 5.691 1.00 1.00 H new ATOM 0 HA LYS A 102 20.336 9.979 7.683 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.483 11.710 6.275 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.637 12.980 7.137 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.942 12.842 7.912 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.851 12.414 9.215 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.312 10.006 8.848 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.344 10.391 7.485 1.00 1.00 H new ATOM 0 HE2 LYS A 102 23.873 11.391 10.319 1.00 1.00 H new ATOM 0 HE3 LYS A 102 24.554 9.907 9.681 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 26.106 11.739 9.487 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 25.659 11.195 7.942 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 24.999 12.632 8.560 1.00 1.00 H new ATOM 391 N THR A 103 18.425 12.163 9.155 1.00 1.00 N ATOM 392 CA THR A 103 17.735 12.436 10.438 1.00 1.00 C ATOM 393 C THR A 103 17.008 11.208 11.004 1.00 1.00 C ATOM 394 O THR A 103 17.070 10.947 12.200 1.00 1.00 O ATOM 395 CB THR A 103 16.724 13.588 10.273 1.00 1.00 C ATOM 396 OG1 THR A 103 17.266 14.627 9.483 1.00 1.00 O ATOM 397 CG2 THR A 103 16.257 14.194 11.594 1.00 1.00 C ATOM 0 H THR A 103 18.105 12.756 8.389 1.00 1.00 H new ATOM 0 HA THR A 103 18.515 12.714 11.147 1.00 1.00 H new ATOM 0 HB THR A 103 15.860 13.135 9.786 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.606 15.346 9.391 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.548 14.998 11.395 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.774 13.425 12.197 1.00 1.00 H new ATOM 0 HG23 THR A 103 17.115 14.593 12.135 1.00 1.00 H new ATOM 405 N LEU A 104 16.375 10.400 10.142 1.00 1.00 N ATOM 406 CA LEU A 104 15.720 9.149 10.540 1.00 1.00 C ATOM 407 C LEU A 104 16.780 8.105 10.900 1.00 1.00 C ATOM 408 O LEU A 104 16.657 7.444 11.925 1.00 1.00 O ATOM 409 CB LEU A 104 14.824 8.654 9.383 1.00 1.00 C ATOM 410 CG LEU A 104 13.947 7.444 9.766 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.799 7.853 10.687 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.352 6.789 8.522 1.00 1.00 C ATOM 0 H LEU A 104 16.303 10.598 9.144 1.00 1.00 H new ATOM 0 HA LEU A 104 15.095 9.316 11.417 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.181 9.471 9.055 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.453 8.384 8.535 1.00 1.00 H new ATOM 0 HG LEU A 104 14.595 6.739 10.287 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.202 6.976 10.936 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.203 8.288 11.601 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.171 8.587 10.182 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.738 5.938 8.817 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.737 7.513 7.988 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.156 6.447 7.871 1.00 1.00 H new ATOM 424 N LYS A 105 17.850 7.982 10.101 1.00 1.00 N ATOM 425 CA LYS A 105 18.972 7.067 10.384 1.00 1.00 C ATOM 426 C LYS A 105 19.597 7.324 11.749 1.00 1.00 C ATOM 427 O LYS A 105 19.821 6.387 12.510 1.00 1.00 O ATOM 428 CB LYS A 105 20.028 7.181 9.279 1.00 1.00 C ATOM 429 CG LYS A 105 20.914 5.926 9.217 1.00 1.00 C ATOM 430 CD LYS A 105 21.942 6.022 8.080 1.00 1.00 C ATOM 431 CE LYS A 105 22.805 4.752 8.042 1.00 1.00 C ATOM 432 NZ LYS A 105 23.813 4.793 6.946 1.00 1.00 N ATOM 0 H LYS A 105 17.964 8.514 9.238 1.00 1.00 H new ATOM 0 HA LYS A 105 18.574 6.052 10.404 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.536 7.329 8.318 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.650 8.058 9.457 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.431 5.797 10.168 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.289 5.045 9.072 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.430 6.152 7.126 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.575 6.897 8.224 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.314 4.631 8.998 1.00 1.00 H new ATOM 0 HE3 LYS A 105 22.163 3.881 7.911 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.373 3.917 6.957 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 23.327 4.882 6.031 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 24.443 5.609 7.084 1.00 1.00 H new ATOM 446 N GLU A 106 19.788 8.599 12.086 1.00 1.00 N ATOM 447 CA GLU A 106 20.229 9.006 13.419 1.00 1.00 C ATOM 448 C GLU A 106 19.271 8.513 14.499 1.00 1.00 C ATOM 449 O GLU A 106 19.701 7.909 15.475 1.00 1.00 O ATOM 450 CB GLU A 106 20.387 10.532 13.509 1.00 1.00 C ATOM 451 CG GLU A 106 21.753 10.977 12.999 1.00 1.00 C ATOM 452 CD GLU A 106 21.900 12.507 13.090 1.00 1.00 C ATOM 453 OE1 GLU A 106 22.323 13.007 14.164 1.00 1.00 O ATOM 454 OE2 GLU A 106 21.608 13.218 12.099 1.00 1.00 O ATOM 0 H GLU A 106 19.642 9.378 11.444 1.00 1.00 H new ATOM 0 HA GLU A 106 21.202 8.545 13.590 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.603 11.016 12.926 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.260 10.853 14.543 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.538 10.497 13.583 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.882 10.656 11.965 1.00 1.00 H new ATOM 461 N TRP A 107 17.966 8.696 14.312 1.00 1.00 N ATOM 462 CA TRP A 107 16.962 8.227 15.272 1.00 1.00 C ATOM 463 C TRP A 107 16.970 6.697 15.425 1.00 1.00 C ATOM 464 O TRP A 107 16.920 6.198 16.548 1.00 1.00 O ATOM 465 CB TRP A 107 15.569 8.764 14.897 1.00 1.00 C ATOM 466 CG TRP A 107 15.379 10.259 14.906 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.318 11.189 15.207 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.176 11.021 14.567 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.786 12.455 15.093 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.476 12.412 14.685 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.856 10.695 14.179 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.541 13.416 14.423 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.892 11.699 13.944 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.235 13.063 14.058 1.00 1.00 C ATOM 0 H TRP A 107 17.574 9.170 13.498 1.00 1.00 H new ATOM 0 HA TRP A 107 17.225 8.627 16.251 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.324 8.399 13.900 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.843 8.328 15.583 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.336 10.970 15.495 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.300 13.314 15.287 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.580 9.658 14.060 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.822 14.456 14.501 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.884 11.421 13.675 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.497 13.828 13.866 1.00 1.00 H new ATOM 485 N LYS A 108 17.106 5.942 14.322 1.00 1.00 N ATOM 486 CA LYS A 108 17.192 4.464 14.337 1.00 1.00 C ATOM 487 C LYS A 108 18.441 4.005 15.094 1.00 1.00 C ATOM 488 O LYS A 108 18.361 3.076 15.894 1.00 1.00 O ATOM 489 CB LYS A 108 17.167 3.899 12.898 1.00 1.00 C ATOM 490 CG LYS A 108 15.850 4.206 12.150 1.00 1.00 C ATOM 491 CD LYS A 108 15.872 3.797 10.663 1.00 1.00 C ATOM 492 CE LYS A 108 15.140 2.462 10.433 1.00 1.00 C ATOM 493 NZ LYS A 108 15.148 2.058 8.993 1.00 1.00 N ATOM 0 H LYS A 108 17.160 6.340 13.384 1.00 1.00 H new ATOM 0 HA LYS A 108 16.320 4.073 14.862 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.003 4.315 12.336 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.314 2.820 12.935 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.030 3.688 12.648 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.642 5.274 12.221 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.404 4.578 10.063 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.904 3.710 10.324 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.612 1.682 11.031 1.00 1.00 H new ATOM 0 HE3 LYS A 108 14.110 2.549 10.779 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.645 1.154 8.883 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.675 2.789 8.425 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 16.130 1.949 8.668 1.00 1.00 H new ATOM 507 N ALA A 109 19.562 4.698 14.915 1.00 1.00 N ATOM 508 CA ALA A 109 20.807 4.429 15.636 1.00 1.00 C ATOM 509 C ALA A 109 20.717 4.781 17.138 1.00 1.00 C ATOM 510 O ALA A 109 21.234 4.045 17.982 1.00 1.00 O ATOM 511 CB ALA A 109 21.929 5.209 14.943 1.00 1.00 C ATOM 0 H ALA A 109 19.634 5.473 14.256 1.00 1.00 H new ATOM 0 HA ALA A 109 21.012 3.359 15.605 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.871 5.027 15.460 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.014 4.881 13.907 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.701 6.275 14.968 1.00 1.00 H new ATOM 517 N LYS A 110 20.044 5.892 17.472 1.00 1.00 N ATOM 518 CA LYS A 110 19.948 6.445 18.841 1.00 1.00 C ATOM 519 C LYS A 110 18.892 5.773 19.731 1.00 1.00 C ATOM 520 O LYS A 110 19.118 5.648 20.937 1.00 1.00 O ATOM 521 CB LYS A 110 19.686 7.959 18.758 1.00 1.00 C ATOM 522 CG LYS A 110 20.916 8.745 18.265 1.00 1.00 C ATOM 523 CD LYS A 110 20.541 10.202 17.941 1.00 1.00 C ATOM 524 CE LYS A 110 21.667 10.991 17.246 1.00 1.00 C ATOM 525 NZ LYS A 110 22.859 11.188 18.124 1.00 1.00 N ATOM 0 H LYS A 110 19.537 6.449 16.784 1.00 1.00 H new ATOM 0 HA LYS A 110 20.903 6.237 19.323 1.00 1.00 H new ATOM 0 HB2 LYS A 110 18.848 8.143 18.086 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.393 8.328 19.741 1.00 1.00 H new ATOM 0 HG2 LYS A 110 21.694 8.726 19.028 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.328 8.265 17.377 1.00 1.00 H new ATOM 0 HD2 LYS A 110 19.658 10.207 17.302 1.00 1.00 H new ATOM 0 HD3 LYS A 110 20.269 10.712 18.865 1.00 1.00 H new ATOM 0 HE2 LYS A 110 21.970 10.463 16.342 1.00 1.00 H new ATOM 0 HE3 LYS A 110 21.285 11.963 16.935 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 23.586 11.724 17.608 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 22.579 11.715 18.976 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 23.243 10.262 18.401 1.00 1.00 H new ATOM 539 N TRP A 111 17.779 5.309 19.152 1.00 1.00 N ATOM 540 CA TRP A 111 16.612 4.776 19.887 1.00 1.00 C ATOM 541 C TRP A 111 16.122 3.393 19.421 1.00 1.00 C ATOM 542 O TRP A 111 15.259 2.802 20.070 1.00 1.00 O ATOM 543 CB TRP A 111 15.486 5.827 19.863 1.00 1.00 C ATOM 544 CG TRP A 111 15.830 7.066 20.639 1.00 1.00 C ATOM 545 CD1 TRP A 111 15.950 7.127 21.986 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.215 8.392 20.153 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.397 8.380 22.361 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.606 9.194 21.269 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.311 8.982 18.879 1.00 1.00 C ATOM 550 CZ2 TRP A 111 17.094 10.501 21.122 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.817 10.287 18.720 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.203 11.049 19.835 1.00 1.00 C ATOM 0 H TRP A 111 17.656 5.290 18.140 1.00 1.00 H new ATOM 0 HA TRP A 111 16.938 4.595 20.911 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.271 6.099 18.830 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.576 5.388 20.273 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.729 6.318 22.666 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.553 8.667 23.327 1.00 1.00 H new ATOM 0 HE3 TRP A 111 15.992 8.426 18.010 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.382 11.078 21.988 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 16.909 10.707 17.729 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.582 12.052 19.702 1.00 1.00 H new ATOM 563 N GLY A 112 16.700 2.851 18.347 1.00 1.00 N ATOM 564 CA GLY A 112 16.426 1.506 17.824 1.00 1.00 C ATOM 565 C GLY A 112 15.512 1.546 16.591 1.00 1.00 C ATOM 566 O GLY A 112 14.466 2.198 16.637 1.00 1.00 O ATOM 0 H GLY A 112 17.397 3.352 17.796 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.366 1.019 17.563 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.959 0.902 18.602 1.00 1.00 H new ATOM 570 N PRO A 113 15.842 0.843 15.491 1.00 1.00 N ATOM 571 CA PRO A 113 15.051 0.880 14.260 1.00 1.00 C ATOM 572 C PRO A 113 13.621 0.367 14.450 1.00 1.00 C ATOM 573 O PRO A 113 12.696 0.920 13.864 1.00 1.00 O ATOM 574 CB PRO A 113 15.837 0.063 13.226 1.00 1.00 C ATOM 575 CG PRO A 113 16.810 -0.774 14.046 1.00 1.00 C ATOM 576 CD PRO A 113 17.049 0.053 15.298 1.00 1.00 C ATOM 0 HA PRO A 113 14.914 1.908 13.925 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.174 -0.568 12.634 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.365 0.712 12.528 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.390 -1.750 14.288 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.738 -0.952 13.503 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.238 -0.588 16.159 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.922 0.695 15.181 1.00 1.00 H new ATOM 584 N GLU A 114 13.410 -0.639 15.305 1.00 1.00 N ATOM 585 CA GLU A 114 12.082 -1.196 15.581 1.00 1.00 C ATOM 586 C GLU A 114 11.187 -0.193 16.324 1.00 1.00 C ATOM 587 O GLU A 114 10.006 -0.042 16.003 1.00 1.00 O ATOM 588 CB GLU A 114 12.213 -2.487 16.403 1.00 1.00 C ATOM 589 CG GLU A 114 12.865 -3.625 15.606 1.00 1.00 C ATOM 590 CD GLU A 114 12.911 -4.922 16.438 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.894 -5.135 17.190 1.00 1.00 O ATOM 592 OE2 GLU A 114 11.965 -5.744 16.348 1.00 1.00 O ATOM 0 H GLU A 114 14.160 -1.092 15.828 1.00 1.00 H new ATOM 0 HA GLU A 114 11.611 -1.418 14.623 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.805 -2.287 17.296 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.225 -2.802 16.739 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.306 -3.798 14.686 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.876 -3.338 15.315 1.00 1.00 H new ATOM 599 N ALA A 115 11.767 0.540 17.281 1.00 1.00 N ATOM 600 CA ALA A 115 11.085 1.628 17.987 1.00 1.00 C ATOM 601 C ALA A 115 10.720 2.772 17.029 1.00 1.00 C ATOM 602 O ALA A 115 9.570 3.206 16.983 1.00 1.00 O ATOM 603 CB ALA A 115 11.990 2.121 19.121 1.00 1.00 C ATOM 0 H ALA A 115 12.728 0.393 17.588 1.00 1.00 H new ATOM 0 HA ALA A 115 10.149 1.257 18.405 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.495 2.932 19.656 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.189 1.300 19.810 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.931 2.482 18.705 1.00 1.00 H new ATOM 609 N VAL A 116 11.672 3.217 16.206 1.00 1.00 N ATOM 610 CA VAL A 116 11.446 4.287 15.225 1.00 1.00 C ATOM 611 C VAL A 116 10.411 3.895 14.164 1.00 1.00 C ATOM 612 O VAL A 116 9.548 4.703 13.832 1.00 1.00 O ATOM 613 CB VAL A 116 12.774 4.719 14.594 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.582 5.774 13.497 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.689 5.330 15.663 1.00 1.00 C ATOM 0 H VAL A 116 12.623 2.847 16.199 1.00 1.00 H new ATOM 0 HA VAL A 116 11.026 5.141 15.756 1.00 1.00 H new ATOM 0 HB VAL A 116 13.214 3.823 14.156 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.552 6.047 13.081 1.00 1.00 H new ATOM 0 HG12 VAL A 116 11.950 5.367 12.707 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.107 6.658 13.922 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.630 5.634 15.205 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.202 6.200 16.104 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.885 4.591 16.440 1.00 1.00 H new ATOM 625 N GLU A 117 10.407 2.657 13.665 1.00 1.00 N ATOM 626 CA GLU A 117 9.339 2.197 12.767 1.00 1.00 C ATOM 627 C GLU A 117 7.977 2.100 13.479 1.00 1.00 C ATOM 628 O GLU A 117 6.940 2.297 12.846 1.00 1.00 O ATOM 629 CB GLU A 117 9.689 0.841 12.132 1.00 1.00 C ATOM 630 CG GLU A 117 10.723 0.949 11.006 1.00 1.00 C ATOM 631 CD GLU A 117 10.204 1.818 9.844 1.00 1.00 C ATOM 632 OE1 GLU A 117 9.225 1.422 9.162 1.00 1.00 O ATOM 633 OE2 GLU A 117 10.764 2.914 9.616 1.00 1.00 O ATOM 0 H GLU A 117 11.123 1.959 13.864 1.00 1.00 H new ATOM 0 HA GLU A 117 9.256 2.948 11.982 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.071 0.174 12.904 1.00 1.00 H new ATOM 0 HB3 GLU A 117 8.780 0.386 11.739 1.00 1.00 H new ATOM 0 HG2 GLU A 117 11.646 1.377 11.398 1.00 1.00 H new ATOM 0 HG3 GLU A 117 10.965 -0.047 10.636 1.00 1.00 H new ATOM 640 N SER A 118 7.956 1.862 14.794 1.00 1.00 N ATOM 641 CA SER A 118 6.726 1.966 15.595 1.00 1.00 C ATOM 642 C SER A 118 6.214 3.418 15.702 1.00 1.00 C ATOM 643 O SER A 118 5.004 3.641 15.800 1.00 1.00 O ATOM 644 CB SER A 118 6.913 1.325 16.970 1.00 1.00 C ATOM 645 OG SER A 118 5.673 1.223 17.655 1.00 1.00 O ATOM 0 H SER A 118 8.780 1.594 15.332 1.00 1.00 H new ATOM 0 HA SER A 118 5.951 1.408 15.070 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.353 0.334 16.857 1.00 1.00 H new ATOM 0 HB3 SER A 118 7.611 1.918 17.560 1.00 1.00 H new ATOM 0 HG SER A 118 5.817 0.809 18.531 1.00 1.00 H new ATOM 651 N TRP A 119 7.102 4.421 15.596 1.00 1.00 N ATOM 652 CA TRP A 119 6.717 5.837 15.479 1.00 1.00 C ATOM 653 C TRP A 119 6.126 6.190 14.097 1.00 1.00 C ATOM 654 O TRP A 119 5.543 7.267 13.951 1.00 1.00 O ATOM 655 CB TRP A 119 7.914 6.776 15.738 1.00 1.00 C ATOM 656 CG TRP A 119 8.751 6.598 16.974 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.404 5.909 18.086 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.078 7.159 17.253 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.432 5.952 19.006 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.487 6.709 18.547 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.983 7.998 16.557 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.725 7.048 19.110 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.203 8.395 17.142 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.582 7.912 18.408 1.00 1.00 C ATOM 0 H TRP A 119 8.111 4.271 15.589 1.00 1.00 H new ATOM 0 HA TRP A 119 5.949 5.983 16.239 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.581 6.696 14.880 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.530 7.796 15.750 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.462 5.401 18.232 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.413 5.483 19.911 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.735 8.339 15.563 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 12.016 6.650 20.071 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.853 9.076 16.613 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.528 8.204 18.839 1.00 1.00 H new ATOM 675 N ALA A 120 6.291 5.331 13.081 1.00 1.00 N ATOM 676 CA ALA A 120 5.865 5.622 11.712 1.00 1.00 C ATOM 677 C ALA A 120 4.332 5.671 11.535 1.00 1.00 C ATOM 678 O ALA A 120 3.589 4.875 12.122 1.00 1.00 O ATOM 679 CB ALA A 120 6.457 4.593 10.738 1.00 1.00 C ATOM 0 H ALA A 120 6.725 4.414 13.190 1.00 1.00 H new ATOM 0 HA ALA A 120 6.242 6.620 11.489 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.131 4.823 9.724 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.545 4.630 10.787 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.115 3.595 11.011 1.00 1.00 H new ATOM 685 N THR A 121 3.872 6.528 10.621 1.00 1.00 N ATOM 686 CA THR A 121 2.488 6.617 10.124 1.00 1.00 C ATOM 687 C THR A 121 2.465 6.859 8.621 1.00 1.00 C ATOM 688 O THR A 121 2.986 7.848 8.108 1.00 1.00 O ATOM 689 CB THR A 121 1.669 7.719 10.829 1.00 1.00 C ATOM 690 OG1 THR A 121 2.450 8.850 11.168 1.00 1.00 O ATOM 691 CG2 THR A 121 1.017 7.215 12.114 1.00 1.00 C ATOM 0 H THR A 121 4.483 7.217 10.182 1.00 1.00 H new ATOM 0 HA THR A 121 2.023 5.658 10.352 1.00 1.00 H new ATOM 0 HB THR A 121 0.907 8.004 10.103 1.00 1.00 H new ATOM 0 HG1 THR A 121 1.885 9.518 11.610 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.451 8.024 12.576 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.345 6.389 11.881 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.789 6.872 12.803 1.00 1.00 H new ATOM 699 N LEU A 122 1.860 5.920 7.893 1.00 1.00 N ATOM 700 CA LEU A 122 1.634 6.004 6.450 1.00 1.00 C ATOM 701 C LEU A 122 0.574 7.071 6.130 1.00 1.00 C ATOM 702 O LEU A 122 -0.556 6.997 6.619 1.00 1.00 O ATOM 703 CB LEU A 122 1.194 4.613 5.960 1.00 1.00 C ATOM 704 CG LEU A 122 2.346 3.593 5.905 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.796 2.176 5.771 1.00 1.00 C ATOM 706 CD2 LEU A 122 3.255 3.855 4.701 1.00 1.00 C ATOM 0 H LEU A 122 1.504 5.056 8.302 1.00 1.00 H new ATOM 0 HA LEU A 122 2.549 6.302 5.938 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.413 4.234 6.619 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.754 4.708 4.967 1.00 1.00 H new ATOM 0 HG LEU A 122 2.914 3.698 6.829 1.00 1.00 H new ATOM 0 HD11 LEU A 122 2.623 1.467 5.733 1.00 1.00 H new ATOM 0 HD12 LEU A 122 1.162 1.949 6.628 1.00 1.00 H new ATOM 0 HD13 LEU A 122 1.210 2.098 4.855 1.00 1.00 H new ATOM 0 HD21 LEU A 122 4.060 3.120 4.686 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.674 3.775 3.782 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.679 4.856 4.776 1.00 1.00 H new ATOM 718 N LEU A 123 0.939 8.064 5.312 1.00 1.00 N ATOM 719 CA LEU A 123 0.032 9.129 4.873 1.00 1.00 C ATOM 720 C LEU A 123 -0.777 8.711 3.625 1.00 1.00 C ATOM 721 O LEU A 123 -0.415 7.766 2.918 1.00 1.00 O ATOM 722 CB LEU A 123 0.838 10.413 4.597 1.00 1.00 C ATOM 723 CG LEU A 123 1.720 10.928 5.757 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.253 12.314 5.401 1.00 1.00 C ATOM 725 CD2 LEU A 123 0.956 11.036 7.079 1.00 1.00 C ATOM 0 H LEU A 123 1.882 8.151 4.933 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.686 9.319 5.671 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.478 10.237 3.732 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.140 11.203 4.321 1.00 1.00 H new ATOM 0 HG LEU A 123 2.526 10.207 5.891 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.876 12.684 6.215 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.846 12.252 4.489 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.417 12.996 5.245 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.625 11.403 7.857 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.122 11.728 6.962 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.575 10.054 7.361 1.00 1.00 H new