USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 310 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 15 ASN : amide:sc= -0.992 K(o=-2,f=0.56) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.978 K(o=-2,f=-4) USER MOD Single : A 1 SER N :NH3+ -132:sc= 0.136 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0646 USER MOD Single : A 2 LYS NZ :NH3+ 158:sc= -0.0696 (180deg=-0.699) USER MOD Single : A 5 MET CE :methyl -152:sc= -0.32 (180deg=-2.22) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0112 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.0535 X(o=-0.054,f=-0.0092) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.0025) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 161:sc= 0 (180deg=-0.447) USER MOD Single : A 40 ASN : amide:sc=-0.00555 K(o=-0.0056,f=-1.6) USER MOD Single : A 42 MET CE :methyl 166:sc=-0.00603 (180deg=-0.221) USER MOD Single : A 46 LYS NZ :NH3+ -123:sc= -0.414 (180deg=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.803 -3.438 -0.217 1.00 22.32 N ATOM 2 CA SER A 1 1.223 -3.918 -1.529 1.00 21.11 C ATOM 3 C SER A 1 2.741 -3.853 -1.670 1.00 33.33 C ATOM 4 O SER A 1 3.446 -3.444 -0.748 1.00 31.44 O ATOM 5 CB SER A 1 0.561 -3.092 -2.634 1.00 44.22 C ATOM 6 OG SER A 1 0.648 -1.706 -2.355 1.00 53.13 O ATOM 0 H1 SER A 1 0.130 -4.112 0.200 1.00 22.32 H new ATOM 0 H2 SER A 1 1.634 -3.349 0.402 1.00 22.32 H new ATOM 0 H3 SER A 1 0.345 -2.510 -0.317 1.00 22.32 H new ATOM 0 HA SER A 1 0.910 -4.958 -1.626 1.00 21.11 H new ATOM 0 HB2 SER A 1 1.041 -3.305 -3.589 1.00 44.22 H new ATOM 0 HB3 SER A 1 -0.485 -3.382 -2.732 1.00 44.22 H new ATOM 0 HG SER A 1 0.220 -1.200 -3.076 1.00 53.13 H new ATOM 12 N LYS A 2 3.238 -4.261 -2.833 1.00 51.12 N ATOM 13 CA LYS A 2 4.672 -4.250 -3.099 1.00 65.42 C ATOM 14 C LYS A 2 4.950 -3.960 -4.571 1.00 22.52 C ATOM 15 O LYS A 2 4.030 -3.913 -5.387 1.00 2.32 O ATOM 16 CB LYS A 2 5.294 -5.591 -2.705 1.00 70.52 C ATOM 17 CG LYS A 2 4.766 -6.766 -3.509 1.00 1.05 C ATOM 18 CD LYS A 2 3.560 -7.404 -2.838 1.00 44.51 C ATOM 19 CE LYS A 2 3.976 -8.501 -1.871 1.00 61.14 C ATOM 20 NZ LYS A 2 4.216 -7.971 -0.500 1.00 52.45 N1+ ATOM 0 H LYS A 2 2.669 -4.604 -3.607 1.00 51.12 H new ATOM 0 HA LYS A 2 5.122 -3.458 -2.500 1.00 65.42 H new ATOM 0 HB2 LYS A 2 6.375 -5.532 -2.831 1.00 70.52 H new ATOM 0 HB3 LYS A 2 5.106 -5.772 -1.647 1.00 70.52 H new ATOM 0 HG2 LYS A 2 4.492 -6.430 -4.509 1.00 1.05 H new ATOM 0 HG3 LYS A 2 5.554 -7.510 -3.628 1.00 1.05 H new ATOM 0 HD2 LYS A 2 2.994 -6.641 -2.303 1.00 44.51 H new ATOM 0 HD3 LYS A 2 2.897 -7.819 -3.597 1.00 44.51 H new ATOM 0 HE2 LYS A 2 3.200 -9.266 -1.834 1.00 61.14 H new ATOM 0 HE3 LYS A 2 4.882 -8.984 -2.237 1.00 61.14 H new ATOM 0 HZ1 LYS A 2 4.129 -8.743 0.191 1.00 52.45 H new ATOM 0 HZ2 LYS A 2 5.172 -7.566 -0.447 1.00 52.45 H new ATOM 0 HZ3 LYS A 2 3.515 -7.233 -0.285 1.00 52.45 H new ATOM 34 N GLU A 3 6.223 -3.769 -4.901 1.00 43.42 N ATOM 35 CA GLU A 3 6.621 -3.485 -6.275 1.00 42.31 C ATOM 36 C GLU A 3 6.817 -4.778 -7.062 1.00 32.55 C ATOM 37 O GLU A 3 7.927 -5.306 -7.145 1.00 3.34 O ATOM 38 CB GLU A 3 7.910 -2.661 -6.297 1.00 44.03 C ATOM 39 CG GLU A 3 8.452 -2.417 -7.695 1.00 44.43 C ATOM 40 CD GLU A 3 9.616 -1.445 -7.707 1.00 14.00 C ATOM 41 OE1 GLU A 3 10.600 -1.688 -6.976 1.00 34.25 O1- ATOM 42 OE2 GLU A 3 9.543 -0.442 -8.446 1.00 60.41 O ATOM 0 H GLU A 3 6.996 -3.806 -4.237 1.00 43.42 H new ATOM 0 HA GLU A 3 5.824 -2.910 -6.746 1.00 42.31 H new ATOM 0 HB2 GLU A 3 7.726 -1.701 -5.815 1.00 44.03 H new ATOM 0 HB3 GLU A 3 8.669 -3.174 -5.706 1.00 44.03 H new ATOM 0 HG2 GLU A 3 8.771 -3.365 -8.128 1.00 44.43 H new ATOM 0 HG3 GLU A 3 7.653 -2.030 -8.328 1.00 44.43 H new ATOM 49 N CYS A 4 5.731 -5.284 -7.639 1.00 44.43 N ATOM 50 CA CYS A 4 5.783 -6.514 -8.419 1.00 43.44 C ATOM 51 C CYS A 4 6.273 -6.239 -9.838 1.00 13.12 C ATOM 52 O CYS A 4 6.670 -5.120 -10.162 1.00 11.42 O ATOM 53 CB CYS A 4 4.402 -7.171 -8.464 1.00 71.32 C ATOM 54 SG CYS A 4 3.106 -6.130 -9.210 1.00 14.43 S ATOM 0 H CYS A 4 4.805 -4.861 -7.581 1.00 44.43 H new ATOM 0 HA CYS A 4 6.487 -7.192 -7.936 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.473 -8.102 -9.026 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.103 -7.433 -7.449 1.00 71.32 H new ATOM 59 N MET A 5 6.241 -7.268 -10.678 1.00 53.43 N ATOM 60 CA MET A 5 6.681 -7.137 -12.062 1.00 64.25 C ATOM 61 C MET A 5 5.546 -7.462 -13.027 1.00 74.04 C ATOM 62 O MET A 5 4.540 -8.056 -12.640 1.00 44.04 O ATOM 63 CB MET A 5 7.873 -8.058 -12.331 1.00 61.24 C ATOM 64 CG MET A 5 8.960 -7.970 -11.271 1.00 34.21 C ATOM 65 SD MET A 5 10.304 -9.138 -11.556 1.00 40.45 S ATOM 66 CE MET A 5 9.443 -10.698 -11.367 1.00 11.32 C ATOM 0 H MET A 5 5.915 -8.201 -10.425 1.00 53.43 H new ATOM 0 HA MET A 5 6.986 -6.103 -12.223 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.520 -9.087 -12.393 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.302 -7.809 -13.302 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.362 -6.957 -11.252 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.522 -8.158 -10.291 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.142 -11.460 -11.021 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.640 -10.585 -10.638 1.00 11.32 H new ATOM 0 HE3 MET A 5 9.022 -11.000 -12.326 1.00 11.32 H new ATOM 76 N THR A 6 5.713 -7.068 -14.286 1.00 41.24 N ATOM 77 CA THR A 6 4.702 -7.316 -15.305 1.00 50.54 C ATOM 78 C THR A 6 5.009 -8.589 -16.086 1.00 3.51 C ATOM 79 O THR A 6 6.024 -9.243 -15.850 1.00 45.04 O ATOM 80 CB THR A 6 4.595 -6.136 -16.290 1.00 32.04 C ATOM 81 OG1 THR A 6 5.903 -5.688 -16.661 1.00 72.12 O ATOM 82 CG2 THR A 6 3.816 -4.985 -15.671 1.00 74.52 C ATOM 0 H THR A 6 6.540 -6.575 -14.624 1.00 41.24 H new ATOM 0 HA THR A 6 3.751 -7.432 -14.785 1.00 50.54 H new ATOM 0 HB THR A 6 4.063 -6.479 -17.178 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.827 -4.939 -17.288 1.00 72.12 H new ATOM 0 HG21 THR A 6 3.753 -4.163 -16.384 1.00 74.52 H new ATOM 0 HG22 THR A 6 2.811 -5.321 -15.416 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.325 -4.645 -14.769 1.00 74.52 H new ATOM 90 N ASP A 7 4.126 -8.933 -17.017 1.00 50.52 N ATOM 91 CA ASP A 7 4.305 -10.128 -17.835 1.00 45.45 C ATOM 92 C ASP A 7 5.501 -9.973 -18.767 1.00 74.12 C ATOM 93 O ASP A 7 5.848 -8.864 -19.172 1.00 42.33 O ATOM 94 CB ASP A 7 3.040 -10.406 -18.650 1.00 52.12 C ATOM 95 CG ASP A 7 2.742 -9.309 -19.651 1.00 45.04 C ATOM 96 OD1 ASP A 7 2.251 -8.239 -19.232 1.00 31.12 O ATOM 97 OD2 ASP A 7 3.002 -9.518 -20.855 1.00 72.44 O1- ATOM 0 H ASP A 7 3.280 -8.402 -17.224 1.00 50.52 H new ATOM 0 HA ASP A 7 4.493 -10.971 -17.170 1.00 45.45 H new ATOM 0 HB2 ASP A 7 3.152 -11.354 -19.177 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.193 -10.516 -17.973 1.00 52.12 H new ATOM 102 N GLY A 8 6.131 -11.096 -19.104 1.00 25.13 N ATOM 103 CA GLY A 8 7.283 -11.063 -19.985 1.00 32.31 C ATOM 104 C GLY A 8 8.586 -11.297 -19.246 1.00 51.44 C ATOM 105 O GLY A 8 9.600 -11.647 -19.851 1.00 71.21 O ATOM 0 H GLY A 8 5.864 -12.026 -18.782 1.00 25.13 H new ATOM 0 HA2 GLY A 8 7.167 -11.822 -20.759 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.323 -10.097 -20.489 1.00 32.31 H new ATOM 109 N THR A 9 8.561 -11.101 -17.931 1.00 2.55 N ATOM 110 CA THR A 9 9.749 -11.289 -17.108 1.00 54.50 C ATOM 111 C THR A 9 9.779 -12.686 -16.499 1.00 5.11 C ATOM 112 O THR A 9 8.840 -13.099 -15.818 1.00 64.31 O ATOM 113 CB THR A 9 9.819 -10.247 -15.976 1.00 71.32 C ATOM 114 OG1 THR A 9 9.870 -8.927 -16.528 1.00 70.11 O ATOM 115 CG2 THR A 9 11.040 -10.482 -15.099 1.00 54.00 C ATOM 0 H THR A 9 7.731 -10.812 -17.414 1.00 2.55 H new ATOM 0 HA THR A 9 10.611 -11.161 -17.763 1.00 54.50 H new ATOM 0 HB THR A 9 8.924 -10.350 -15.362 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.913 -8.270 -15.802 1.00 70.11 H new ATOM 0 HG21 THR A 9 11.068 -9.734 -14.307 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.985 -11.477 -14.657 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.943 -10.404 -15.704 1.00 54.00 H new ATOM 123 N VAL A 10 10.865 -13.412 -16.747 1.00 35.44 N ATOM 124 CA VAL A 10 11.019 -14.763 -16.221 1.00 45.31 C ATOM 125 C VAL A 10 10.781 -14.797 -14.715 1.00 44.22 C ATOM 126 O VAL A 10 11.296 -13.959 -13.975 1.00 62.21 O ATOM 127 CB VAL A 10 12.421 -15.325 -16.520 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.571 -16.724 -15.940 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.684 -15.331 -18.019 1.00 51.34 C ATOM 0 H VAL A 10 11.651 -13.087 -17.309 1.00 35.44 H new ATOM 0 HA VAL A 10 10.273 -15.383 -16.718 1.00 45.31 H new ATOM 0 HB VAL A 10 13.160 -14.679 -16.046 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.568 -17.105 -16.161 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.428 -16.687 -14.860 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.824 -17.383 -16.383 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.679 -15.731 -18.212 1.00 51.34 H new ATOM 0 HG22 VAL A 10 11.940 -15.953 -18.516 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.621 -14.313 -18.403 1.00 51.34 H new ATOM 139 N CYS A 11 9.997 -15.772 -14.268 1.00 12.15 N ATOM 140 CA CYS A 11 9.689 -15.917 -12.851 1.00 30.32 C ATOM 141 C CYS A 11 9.829 -17.372 -12.410 1.00 10.33 C ATOM 142 O CYS A 11 9.707 -18.291 -13.219 1.00 15.02 O ATOM 143 CB CYS A 11 8.271 -15.420 -12.562 1.00 15.03 C ATOM 144 SG CYS A 11 6.960 -16.431 -13.322 1.00 63.14 S ATOM 0 H CYS A 11 9.563 -16.474 -14.868 1.00 12.15 H new ATOM 0 HA CYS A 11 10.400 -15.314 -12.287 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.118 -15.397 -11.483 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.177 -14.394 -12.919 1.00 15.03 H new ATOM 149 N TYR A 12 10.086 -17.571 -11.122 1.00 44.13 N ATOM 150 CA TYR A 12 10.245 -18.912 -10.573 1.00 0.11 C ATOM 151 C TYR A 12 9.422 -19.081 -9.299 1.00 74.21 C ATOM 152 O TYR A 12 9.536 -18.288 -8.363 1.00 1.51 O ATOM 153 CB TYR A 12 11.720 -19.194 -10.281 1.00 24.32 C ATOM 154 CG TYR A 12 12.439 -19.892 -11.414 1.00 0.02 C ATOM 155 CD1 TYR A 12 12.970 -19.169 -12.476 1.00 53.52 C ATOM 156 CD2 TYR A 12 12.587 -21.273 -11.422 1.00 65.24 C ATOM 157 CE1 TYR A 12 13.626 -19.803 -13.512 1.00 2.34 C ATOM 158 CE2 TYR A 12 13.243 -21.915 -12.455 1.00 72.31 C ATOM 159 CZ TYR A 12 13.760 -21.176 -13.498 1.00 4.11 C ATOM 160 OH TYR A 12 14.415 -21.810 -14.529 1.00 13.10 O ATOM 0 H TYR A 12 10.189 -16.821 -10.439 1.00 44.13 H new ATOM 0 HA TYR A 12 9.884 -19.625 -11.314 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.226 -18.253 -10.066 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.793 -19.807 -9.383 1.00 24.32 H new ATOM 0 HD1 TYR A 12 12.868 -18.094 -12.491 1.00 53.52 H new ATOM 0 HD2 TYR A 12 12.183 -21.855 -10.607 1.00 65.24 H new ATOM 0 HE1 TYR A 12 14.033 -19.227 -14.330 1.00 2.34 H new ATOM 0 HE2 TYR A 12 13.350 -22.990 -12.445 1.00 72.31 H new ATOM 0 HH TYR A 12 14.423 -22.776 -14.366 1.00 13.10 H new ATOM 170 N ILE A 13 8.593 -20.120 -9.271 1.00 52.31 N ATOM 171 CA ILE A 13 7.752 -20.394 -8.113 1.00 74.23 C ATOM 172 C ILE A 13 8.596 -20.691 -6.879 1.00 32.24 C ATOM 173 O ILE A 13 8.137 -20.537 -5.747 1.00 73.10 O ATOM 174 CB ILE A 13 6.807 -21.582 -8.374 1.00 40.51 C ATOM 175 CG1 ILE A 13 6.060 -21.388 -9.694 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.826 -21.740 -7.222 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.258 -20.107 -9.753 1.00 42.45 C ATOM 0 H ILE A 13 8.486 -20.785 -10.037 1.00 52.31 H new ATOM 0 HA ILE A 13 7.157 -19.498 -7.935 1.00 74.23 H new ATOM 0 HB ILE A 13 7.403 -22.492 -8.447 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.779 -21.395 -10.513 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.390 -22.234 -9.851 1.00 14.55 H new ATOM 0 HG21 ILE A 13 5.165 -22.583 -7.420 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.376 -21.919 -6.298 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.234 -20.830 -7.121 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.755 -20.037 -10.718 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.515 -20.106 -8.956 1.00 42.45 H new ATOM 0 HD13 ILE A 13 5.925 -19.254 -9.628 1.00 42.45 H new ATOM 189 N HIS A 14 9.835 -21.117 -7.104 1.00 72.23 N ATOM 190 CA HIS A 14 10.747 -21.433 -6.010 1.00 63.03 C ATOM 191 C HIS A 14 11.866 -20.400 -5.918 1.00 52.10 C ATOM 192 O HIS A 14 12.988 -20.720 -5.531 1.00 74.11 O ATOM 193 CB HIS A 14 11.339 -22.830 -6.198 1.00 43.14 C ATOM 194 CG HIS A 14 11.684 -23.513 -4.911 1.00 25.13 C ATOM 195 ND1 HIS A 14 12.915 -24.087 -4.671 1.00 72.34 N ATOM 196 CD2 HIS A 14 10.952 -23.712 -3.790 1.00 61.22 C ATOM 197 CE1 HIS A 14 12.924 -24.610 -3.458 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.746 -24.395 -2.902 1.00 60.40 N ATOM 0 H HIS A 14 10.231 -21.251 -8.034 1.00 72.23 H new ATOM 0 HA HIS A 14 10.180 -21.410 -5.080 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.627 -23.446 -6.747 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.236 -22.756 -6.812 1.00 43.14 H new ATOM 0 HD2 HIS A 14 9.933 -23.393 -3.625 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.754 -25.126 -2.999 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.470 -24.689 -1.965 1.00 60.40 H new ATOM 206 N ASN A 15 11.551 -19.161 -6.279 1.00 40.24 N ATOM 207 CA ASN A 15 12.531 -18.080 -6.239 1.00 62.35 C ATOM 208 C ASN A 15 11.982 -16.875 -5.482 1.00 0.52 C ATOM 209 O ASN A 15 12.475 -15.758 -5.632 1.00 14.32 O ATOM 210 CB ASN A 15 12.926 -17.669 -7.658 1.00 12.34 C ATOM 211 CG ASN A 15 14.119 -16.733 -7.679 1.00 21.33 C ATOM 212 OD1 ASN A 15 14.001 -15.569 -8.062 1.00 12.12 O ATOM 213 ND2 ASN A 15 15.274 -17.239 -7.265 1.00 4.23 N ATOM 0 H ASN A 15 10.626 -18.880 -6.603 1.00 40.24 H new ATOM 0 HA ASN A 15 13.415 -18.444 -5.714 1.00 62.35 H new ATOM 0 HB2 ASN A 15 13.157 -18.561 -8.240 1.00 12.34 H new ATOM 0 HB3 ASN A 15 12.078 -17.184 -8.142 1.00 12.34 H new ATOM 0 HD21 ASN A 15 16.112 -16.657 -7.255 1.00 4.23 H new ATOM 0 HD22 ASN A 15 15.324 -18.210 -6.956 1.00 4.23 H new ATOM 220 N HIS A 16 10.957 -17.111 -4.669 1.00 21.53 N ATOM 221 CA HIS A 16 10.340 -16.044 -3.887 1.00 5.04 C ATOM 222 C HIS A 16 9.955 -14.869 -4.780 1.00 15.21 C ATOM 223 O HIS A 16 9.939 -13.721 -4.339 1.00 64.14 O ATOM 224 CB HIS A 16 11.294 -15.573 -2.788 1.00 42.54 C ATOM 225 CG HIS A 16 11.458 -16.561 -1.675 1.00 41.41 C ATOM 226 ND1 HIS A 16 12.281 -17.664 -1.762 1.00 35.22 N ATOM 227 CD2 HIS A 16 10.902 -16.607 -0.441 1.00 2.23 C ATOM 228 CE1 HIS A 16 12.222 -18.345 -0.632 1.00 40.44 C ATOM 229 NE2 HIS A 16 11.392 -17.724 0.187 1.00 23.44 N ATOM 0 H HIS A 16 10.536 -18.030 -4.534 1.00 21.53 H new ATOM 0 HA HIS A 16 9.434 -16.440 -3.428 1.00 5.04 H new ATOM 0 HB2 HIS A 16 12.270 -15.368 -3.228 1.00 42.54 H new ATOM 0 HB3 HIS A 16 10.926 -14.633 -2.377 1.00 42.54 H new ATOM 0 HD2 HIS A 16 10.202 -15.896 -0.028 1.00 2.23 H new ATOM 0 HE1 HIS A 16 12.761 -19.255 -0.414 1.00 40.44 H new ATOM 0 HE2 HIS A 16 11.154 -18.026 1.132 1.00 23.44 H new ATOM 237 N ASN A 17 9.645 -15.166 -6.038 1.00 3.14 N ATOM 238 CA ASN A 17 9.260 -14.134 -6.994 1.00 11.04 C ATOM 239 C ASN A 17 7.772 -13.814 -6.881 1.00 52.30 C ATOM 240 O ASN A 17 6.925 -14.697 -7.017 1.00 63.50 O ATOM 241 CB ASN A 17 9.589 -14.580 -8.420 1.00 51.01 C ATOM 242 CG ASN A 17 11.012 -14.237 -8.819 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.760 -15.094 -9.291 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.391 -12.979 -8.632 1.00 35.03 N ATOM 0 H ASN A 17 9.653 -16.112 -6.419 1.00 3.14 H new ATOM 0 HA ASN A 17 9.827 -13.232 -6.763 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.440 -15.656 -8.505 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.895 -14.107 -9.115 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.336 -12.688 -8.883 1.00 35.03 H new ATOM 0 HD22 ASN A 17 10.737 -12.303 -8.238 1.00 35.03 H new ATOM 251 N ASP A 18 7.463 -12.547 -6.631 1.00 51.43 N ATOM 252 CA ASP A 18 6.077 -12.109 -6.501 1.00 64.53 C ATOM 253 C ASP A 18 5.659 -11.264 -7.699 1.00 73.24 C ATOM 254 O ASP A 18 6.090 -10.119 -7.845 1.00 50.11 O ATOM 255 CB ASP A 18 5.891 -11.313 -5.209 1.00 73.32 C ATOM 256 CG ASP A 18 5.774 -12.206 -3.989 1.00 14.45 C ATOM 257 OD1 ASP A 18 4.664 -12.718 -3.733 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 6.793 -12.394 -3.290 1.00 55.02 O ATOM 0 H ASP A 18 8.153 -11.805 -6.514 1.00 51.43 H new ATOM 0 HA ASP A 18 5.443 -12.995 -6.467 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.734 -10.635 -5.079 1.00 73.32 H new ATOM 0 HB3 ASP A 18 4.996 -10.697 -5.291 1.00 73.32 H new ATOM 263 N CYS A 19 4.819 -11.834 -8.556 1.00 75.22 N ATOM 264 CA CYS A 19 4.344 -11.135 -9.743 1.00 73.43 C ATOM 265 C CYS A 19 2.847 -10.854 -9.646 1.00 20.43 C ATOM 266 O CYS A 19 2.057 -11.741 -9.322 1.00 74.30 O ATOM 267 CB CYS A 19 4.639 -11.958 -10.998 1.00 30.41 C ATOM 268 SG CYS A 19 6.169 -11.475 -11.862 1.00 52.10 S ATOM 0 H CYS A 19 4.453 -12.780 -8.450 1.00 75.22 H new ATOM 0 HA CYS A 19 4.871 -10.183 -9.809 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.707 -13.010 -10.722 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.800 -11.863 -11.687 1.00 30.41 H new ATOM 273 N CYS A 20 2.464 -9.613 -9.929 1.00 50.11 N ATOM 274 CA CYS A 20 1.063 -9.214 -9.874 1.00 31.34 C ATOM 275 C CYS A 20 0.194 -10.165 -10.692 1.00 20.44 C ATOM 276 O CYS A 20 -0.984 -10.360 -10.392 1.00 3.33 O ATOM 277 CB CYS A 20 0.899 -7.783 -10.391 1.00 2.50 C ATOM 278 SG CYS A 20 1.024 -6.506 -9.098 1.00 3.24 S ATOM 0 H CYS A 20 3.105 -8.867 -10.199 1.00 50.11 H new ATOM 0 HA CYS A 20 0.739 -9.258 -8.834 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.659 -7.593 -11.149 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.070 -7.694 -10.882 1.00 2.50 H new ATOM 283 N GLY A 21 0.783 -10.754 -11.728 1.00 4.05 N ATOM 284 CA GLY A 21 0.049 -11.678 -12.573 1.00 14.51 C ATOM 285 C GLY A 21 0.368 -13.127 -12.263 1.00 60.30 C ATOM 286 O GLY A 21 1.231 -13.416 -11.434 1.00 2.41 O ATOM 0 H GLY A 21 1.756 -10.608 -11.997 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -1.020 -11.510 -12.446 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.282 -11.473 -13.618 1.00 14.51 H new ATOM 290 N SER A 22 -0.330 -14.041 -12.929 1.00 34.21 N ATOM 291 CA SER A 22 -0.120 -15.468 -12.717 1.00 13.24 C ATOM 292 C SER A 22 0.826 -16.041 -13.768 1.00 33.30 C ATOM 293 O SER A 22 0.696 -15.754 -14.958 1.00 11.40 O ATOM 294 CB SER A 22 -1.455 -16.213 -12.756 1.00 62.32 C ATOM 295 OG SER A 22 -1.887 -16.556 -11.451 1.00 63.51 O ATOM 0 H SER A 22 -1.046 -13.818 -13.620 1.00 34.21 H new ATOM 0 HA SER A 22 0.334 -15.601 -11.735 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.208 -15.591 -13.240 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.353 -17.116 -13.358 1.00 62.32 H new ATOM 0 HG SER A 22 -2.743 -17.030 -11.504 1.00 63.51 H new ATOM 301 N CYS A 23 1.779 -16.850 -13.319 1.00 2.02 N ATOM 302 CA CYS A 23 2.748 -17.463 -14.220 1.00 53.42 C ATOM 303 C CYS A 23 2.082 -18.513 -15.104 1.00 53.25 C ATOM 304 O CYS A 23 1.378 -19.397 -14.614 1.00 73.54 O ATOM 305 CB CYS A 23 3.885 -18.102 -13.419 1.00 75.30 C ATOM 306 SG CYS A 23 5.113 -16.913 -12.791 1.00 34.41 S ATOM 0 H CYS A 23 1.901 -17.097 -12.337 1.00 2.02 H new ATOM 0 HA CYS A 23 3.156 -16.681 -14.861 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.460 -18.647 -12.577 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.392 -18.833 -14.049 1.00 75.30 H new ATOM 311 N LEU A 24 2.307 -18.408 -16.409 1.00 23.14 N ATOM 312 CA LEU A 24 1.729 -19.348 -17.363 1.00 53.44 C ATOM 313 C LEU A 24 2.818 -20.171 -18.046 1.00 2.44 C ATOM 314 O LEU A 24 3.643 -19.634 -18.785 1.00 53.31 O ATOM 315 CB LEU A 24 0.906 -18.600 -18.412 1.00 12.13 C ATOM 316 CG LEU A 24 -0.407 -17.987 -17.923 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.094 -17.230 -19.049 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.323 -19.066 -17.365 1.00 1.12 C ATOM 0 H LEU A 24 2.885 -17.681 -16.831 1.00 23.14 H new ATOM 0 HA LEU A 24 1.076 -20.027 -16.815 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.523 -17.804 -18.828 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.681 -19.288 -19.227 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.182 -17.281 -17.124 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -2.027 -16.801 -18.683 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.441 -16.432 -19.402 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.307 -17.914 -19.870 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.253 -18.612 -17.022 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.542 -19.796 -18.144 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.832 -19.564 -16.529 1.00 1.12 H new ATOM 330 N CYS A 25 2.812 -21.476 -17.795 1.00 10.23 N ATOM 331 CA CYS A 25 3.797 -22.373 -18.387 1.00 73.45 C ATOM 332 C CYS A 25 3.323 -22.881 -19.745 1.00 14.21 C ATOM 333 O CYS A 25 2.204 -23.376 -19.878 1.00 1.11 O ATOM 334 CB CYS A 25 4.067 -23.554 -17.453 1.00 10.14 C ATOM 335 SG CYS A 25 4.386 -23.078 -15.723 1.00 23.30 S ATOM 0 H CYS A 25 2.136 -21.936 -17.185 1.00 10.23 H new ATOM 0 HA CYS A 25 4.722 -21.814 -18.531 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.211 -24.228 -17.481 1.00 10.14 H new ATOM 0 HB3 CYS A 25 4.925 -24.112 -17.829 1.00 10.14 H new ATOM 340 N SER A 26 4.184 -22.755 -20.750 1.00 61.13 N ATOM 341 CA SER A 26 3.853 -23.198 -22.099 1.00 53.35 C ATOM 342 C SER A 26 4.377 -24.608 -22.352 1.00 42.00 C ATOM 343 O SER A 26 5.516 -24.929 -22.012 1.00 34.25 O ATOM 344 CB SER A 26 4.435 -22.232 -23.134 1.00 42.23 C ATOM 345 OG SER A 26 3.618 -22.171 -24.291 1.00 32.23 O ATOM 0 H SER A 26 5.115 -22.350 -20.655 1.00 61.13 H new ATOM 0 HA SER A 26 2.767 -23.210 -22.194 1.00 53.35 H new ATOM 0 HB2 SER A 26 4.527 -21.238 -22.697 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.439 -22.552 -23.411 1.00 42.23 H new ATOM 0 HG SER A 26 4.010 -21.546 -24.936 1.00 32.23 H new ATOM 351 N ASN A 27 3.538 -25.446 -22.952 1.00 31.55 N ATOM 352 CA ASN A 27 3.916 -26.824 -23.251 1.00 65.22 C ATOM 353 C ASN A 27 3.786 -27.112 -24.743 1.00 62.51 C ATOM 354 O ASN A 27 3.583 -28.254 -25.150 1.00 34.41 O ATOM 355 CB ASN A 27 3.046 -27.797 -22.454 1.00 75.12 C ATOM 356 CG ASN A 27 3.518 -27.954 -21.021 1.00 35.42 C ATOM 357 OD1 ASN A 27 4.658 -28.344 -20.770 1.00 52.13 O ATOM 358 ND2 ASN A 27 2.639 -27.650 -20.072 1.00 23.40 N ATOM 0 H ASN A 27 2.592 -25.196 -23.241 1.00 31.55 H new ATOM 0 HA ASN A 27 4.958 -26.960 -22.963 1.00 65.22 H new ATOM 0 HB2 ASN A 27 2.015 -27.444 -22.457 1.00 75.12 H new ATOM 0 HB3 ASN A 27 3.052 -28.770 -22.944 1.00 75.12 H new ATOM 0 HD21 ASN A 27 2.899 -27.736 -19.089 1.00 23.40 H new ATOM 0 HD22 ASN A 27 1.704 -27.330 -20.326 1.00 23.40 H new ATOM 365 N GLY A 28 3.904 -26.066 -25.556 1.00 2.33 N ATOM 366 CA GLY A 28 3.798 -26.227 -26.994 1.00 41.52 C ATOM 367 C GLY A 28 4.722 -27.305 -27.526 1.00 61.33 C ATOM 368 O GLY A 28 5.624 -27.776 -26.834 1.00 15.32 O ATOM 0 H GLY A 28 4.071 -25.110 -25.244 1.00 2.33 H new ATOM 0 HA2 GLY A 28 2.769 -26.474 -27.254 1.00 41.52 H new ATOM 0 HA3 GLY A 28 4.031 -25.280 -27.481 1.00 41.52 H new ATOM 372 N PRO A 29 4.499 -27.711 -28.785 1.00 41.02 N ATOM 373 CA PRO A 29 5.308 -28.745 -29.438 1.00 51.22 C ATOM 374 C PRO A 29 6.725 -28.269 -29.738 1.00 63.10 C ATOM 375 O PRO A 29 6.920 -27.208 -30.332 1.00 3.53 O ATOM 376 CB PRO A 29 4.550 -29.020 -30.738 1.00 54.41 C ATOM 377 CG PRO A 29 3.799 -27.763 -31.013 1.00 21.41 C ATOM 378 CD PRO A 29 3.441 -27.192 -29.668 1.00 14.13 C ATOM 0 HA PRO A 29 5.432 -29.625 -28.807 1.00 51.22 H new ATOM 0 HB2 PRO A 29 5.234 -29.258 -31.552 1.00 54.41 H new ATOM 0 HB3 PRO A 29 3.875 -29.869 -30.630 1.00 54.41 H new ATOM 0 HG2 PRO A 29 4.407 -27.062 -31.585 1.00 21.41 H new ATOM 0 HG3 PRO A 29 2.904 -27.964 -31.602 1.00 21.41 H new ATOM 0 HD2 PRO A 29 3.430 -26.102 -29.684 1.00 14.13 H new ATOM 0 HD3 PRO A 29 2.452 -27.516 -29.344 1.00 14.13 H new ATOM 386 N ILE A 30 7.710 -29.059 -29.325 1.00 1.03 N ATOM 387 CA ILE A 30 9.108 -28.719 -29.551 1.00 72.23 C ATOM 388 C ILE A 30 9.703 -29.556 -30.678 1.00 24.03 C ATOM 389 O ILE A 30 9.927 -30.756 -30.522 1.00 12.53 O ATOM 390 CB ILE A 30 9.951 -28.921 -28.278 1.00 62.41 C ATOM 391 CG1 ILE A 30 9.263 -28.269 -27.077 1.00 43.43 C ATOM 392 CG2 ILE A 30 11.348 -28.349 -28.471 1.00 74.31 C ATOM 393 CD1 ILE A 30 8.324 -29.198 -26.340 1.00 21.22 C ATOM 0 H ILE A 30 7.565 -29.940 -28.832 1.00 1.03 H new ATOM 0 HA ILE A 30 9.134 -27.666 -29.831 1.00 72.23 H new ATOM 0 HB ILE A 30 10.042 -29.990 -28.085 1.00 62.41 H new ATOM 0 HG12 ILE A 30 10.024 -27.910 -26.384 1.00 43.43 H new ATOM 0 HG13 ILE A 30 8.705 -27.397 -27.418 1.00 43.43 H new ATOM 0 HG21 ILE A 30 11.931 -28.499 -27.563 1.00 74.31 H new ATOM 0 HG22 ILE A 30 11.836 -28.855 -29.304 1.00 74.31 H new ATOM 0 HG23 ILE A 30 11.278 -27.282 -28.685 1.00 74.31 H new ATOM 0 HD11 ILE A 30 7.872 -28.668 -25.501 1.00 21.22 H new ATOM 0 HD12 ILE A 30 7.541 -29.538 -27.018 1.00 21.22 H new ATOM 0 HD13 ILE A 30 8.881 -30.058 -25.969 1.00 21.22 H new ATOM 405 N ALA A 31 9.957 -28.914 -31.815 1.00 23.24 N ATOM 406 CA ALA A 31 10.528 -29.600 -32.968 1.00 22.04 C ATOM 407 C ALA A 31 12.030 -29.801 -32.797 1.00 72.14 C ATOM 408 O ALA A 31 12.595 -30.777 -33.290 1.00 23.52 O ATOM 409 CB ALA A 31 10.240 -28.819 -34.241 1.00 20.13 C ATOM 0 H ALA A 31 9.776 -27.921 -31.962 1.00 23.24 H new ATOM 0 HA ALA A 31 10.062 -30.583 -33.044 1.00 22.04 H new ATOM 0 HB1 ALA A 31 10.672 -29.342 -35.094 1.00 20.13 H new ATOM 0 HB2 ALA A 31 9.162 -28.730 -34.377 1.00 20.13 H new ATOM 0 HB3 ALA A 31 10.679 -27.824 -34.165 1.00 20.13 H new ATOM 415 N ARG A 32 12.672 -28.870 -32.097 1.00 62.12 N ATOM 416 CA ARG A 32 14.109 -28.945 -31.864 1.00 71.31 C ATOM 417 C ARG A 32 14.440 -28.626 -30.409 1.00 42.31 C ATOM 418 O ARG A 32 14.958 -27.557 -30.084 1.00 65.23 O ATOM 419 CB ARG A 32 14.848 -27.979 -32.790 1.00 15.41 C ATOM 420 CG ARG A 32 14.635 -28.269 -34.268 1.00 13.51 C ATOM 421 CD ARG A 32 15.342 -29.546 -34.693 1.00 70.12 C ATOM 422 NE ARG A 32 15.185 -29.809 -36.121 1.00 12.22 N ATOM 423 CZ ARG A 32 15.887 -29.188 -37.063 1.00 14.15 C ATOM 424 NH1 ARG A 32 16.787 -28.274 -36.730 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 15.687 -29.481 -38.341 1.00 14.44 N ATOM 0 H ARG A 32 12.219 -28.056 -31.682 1.00 62.12 H new ATOM 0 HA ARG A 32 14.435 -29.963 -32.078 1.00 71.31 H new ATOM 0 HB2 ARG A 32 14.520 -26.962 -32.577 1.00 15.41 H new ATOM 0 HB3 ARG A 32 15.915 -28.022 -32.570 1.00 15.41 H new ATOM 0 HG2 ARG A 32 13.568 -28.357 -34.472 1.00 13.51 H new ATOM 0 HG3 ARG A 32 15.005 -27.433 -34.861 1.00 13.51 H new ATOM 0 HD2 ARG A 32 16.403 -29.470 -34.453 1.00 70.12 H new ATOM 0 HD3 ARG A 32 14.945 -30.387 -34.124 1.00 70.12 H new ATOM 0 HE ARG A 32 14.500 -30.507 -36.411 1.00 12.22 H new ATOM 0 HH11 ARG A 32 16.943 -28.045 -35.748 1.00 73.00 H new ATOM 0 HH12 ARG A 32 17.324 -27.799 -37.456 1.00 73.00 H new ATOM 0 HH21 ARG A 32 14.994 -30.183 -38.601 1.00 14.44 H new ATOM 0 HH22 ARG A 32 16.226 -29.004 -39.064 1.00 14.44 H new ATOM 439 N PRO A 33 14.135 -29.574 -29.510 1.00 32.23 N ATOM 440 CA PRO A 33 14.393 -29.417 -28.075 1.00 2.14 C ATOM 441 C PRO A 33 15.882 -29.445 -27.747 1.00 14.55 C ATOM 442 O PRO A 33 16.295 -29.033 -26.663 1.00 74.31 O ATOM 443 CB PRO A 33 13.685 -30.622 -27.454 1.00 35.14 C ATOM 444 CG PRO A 33 13.649 -31.642 -28.540 1.00 24.00 C ATOM 445 CD PRO A 33 13.517 -30.872 -29.825 1.00 4.22 C ATOM 0 HA PRO A 33 14.038 -28.457 -27.699 1.00 2.14 H new ATOM 0 HB2 PRO A 33 14.224 -30.992 -26.582 1.00 35.14 H new ATOM 0 HB3 PRO A 33 12.680 -30.362 -27.121 1.00 35.14 H new ATOM 0 HG2 PRO A 33 14.556 -32.246 -28.538 1.00 24.00 H new ATOM 0 HG3 PRO A 33 12.810 -32.325 -28.406 1.00 24.00 H new ATOM 0 HD2 PRO A 33 14.029 -31.372 -30.647 1.00 4.22 H new ATOM 0 HD3 PRO A 33 12.474 -30.759 -30.121 1.00 4.22 H new ATOM 453 N TRP A 34 16.681 -29.932 -28.688 1.00 33.05 N ATOM 454 CA TRP A 34 18.125 -30.015 -28.498 1.00 31.33 C ATOM 455 C TRP A 34 18.757 -28.627 -28.523 1.00 21.13 C ATOM 456 O TRP A 34 19.760 -28.381 -27.855 1.00 23.32 O ATOM 457 CB TRP A 34 18.754 -30.893 -29.580 1.00 2.20 C ATOM 458 CG TRP A 34 18.639 -32.360 -29.294 1.00 14.43 C ATOM 459 CD1 TRP A 34 17.508 -33.123 -29.363 1.00 52.20 C ATOM 460 CD2 TRP A 34 19.694 -33.241 -28.892 1.00 55.22 C ATOM 461 NE1 TRP A 34 17.797 -34.424 -29.028 1.00 22.22 N ATOM 462 CE2 TRP A 34 19.131 -34.523 -28.736 1.00 1.31 C ATOM 463 CE3 TRP A 34 21.060 -33.071 -28.650 1.00 20.21 C ATOM 464 CZ2 TRP A 34 19.888 -35.625 -28.348 1.00 51.34 C ATOM 465 CZ3 TRP A 34 21.810 -34.166 -28.266 1.00 41.34 C ATOM 466 CH2 TRP A 34 21.223 -35.430 -28.118 1.00 64.00 C ATOM 0 H TRP A 34 16.354 -30.276 -29.591 1.00 33.05 H new ATOM 0 HA TRP A 34 18.312 -30.463 -27.522 1.00 31.33 H new ATOM 0 HB2 TRP A 34 18.277 -30.678 -30.536 1.00 2.20 H new ATOM 0 HB3 TRP A 34 19.807 -30.632 -29.684 1.00 2.20 H new ATOM 0 HD1 TRP A 34 16.530 -32.757 -29.640 1.00 52.20 H new ATOM 0 HE1 TRP A 34 17.126 -35.192 -29.001 1.00 22.22 H new ATOM 0 HE3 TRP A 34 21.521 -32.101 -28.761 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 19.438 -36.600 -28.233 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 22.866 -34.046 -28.077 1.00 41.34 H new ATOM 0 HH2 TRP A 34 21.836 -36.266 -27.817 1.00 64.00 H new ATOM 477 N GLU A 35 18.161 -27.724 -29.296 1.00 40.34 N ATOM 478 CA GLU A 35 18.668 -26.361 -29.407 1.00 41.11 C ATOM 479 C GLU A 35 17.741 -25.377 -28.699 1.00 42.14 C ATOM 480 O GLU A 35 18.197 -24.430 -28.058 1.00 14.04 O ATOM 481 CB GLU A 35 18.820 -25.967 -30.877 1.00 52.12 C ATOM 482 CG GLU A 35 20.152 -26.375 -31.482 1.00 23.45 C ATOM 483 CD GLU A 35 20.573 -25.475 -32.628 1.00 60.13 C ATOM 484 OE1 GLU A 35 20.366 -24.248 -32.527 1.00 12.51 O ATOM 485 OE2 GLU A 35 21.109 -26.000 -33.628 1.00 13.23 O1- ATOM 0 H GLU A 35 17.328 -27.911 -29.854 1.00 40.34 H new ATOM 0 HA GLU A 35 19.645 -26.324 -28.926 1.00 41.11 H new ATOM 0 HB2 GLU A 35 18.014 -26.424 -31.452 1.00 52.12 H new ATOM 0 HB3 GLU A 35 18.705 -24.887 -30.969 1.00 52.12 H new ATOM 0 HG2 GLU A 35 20.920 -26.355 -30.708 1.00 23.45 H new ATOM 0 HG3 GLU A 35 20.085 -27.403 -31.838 1.00 23.45 H new ATOM 492 N MET A 36 16.438 -25.608 -28.820 1.00 33.20 N ATOM 493 CA MET A 36 15.447 -24.743 -28.192 1.00 3.31 C ATOM 494 C MET A 36 14.555 -25.537 -27.243 1.00 44.42 C ATOM 495 O MET A 36 13.562 -26.132 -27.662 1.00 13.52 O ATOM 496 CB MET A 36 14.592 -24.054 -29.257 1.00 25.43 C ATOM 497 CG MET A 36 15.324 -22.952 -30.005 1.00 51.42 C ATOM 498 SD MET A 36 14.205 -21.717 -30.695 1.00 3.53 S ATOM 499 CE MET A 36 15.372 -20.585 -31.446 1.00 51.10 C ATOM 0 H MET A 36 16.044 -26.387 -29.347 1.00 33.20 H new ATOM 0 HA MET A 36 15.977 -23.985 -27.615 1.00 3.31 H new ATOM 0 HB2 MET A 36 14.247 -24.800 -29.973 1.00 25.43 H new ATOM 0 HB3 MET A 36 13.705 -23.633 -28.783 1.00 25.43 H new ATOM 0 HG2 MET A 36 16.025 -22.463 -29.329 1.00 51.42 H new ATOM 0 HG3 MET A 36 15.912 -23.393 -30.810 1.00 51.42 H new ATOM 0 HE1 MET A 36 14.831 -19.764 -31.916 1.00 51.10 H new ATOM 0 HE2 MET A 36 16.039 -20.189 -30.680 1.00 51.10 H new ATOM 0 HE3 MET A 36 15.957 -21.112 -32.200 1.00 51.10 H new ATOM 509 N MET A 37 14.917 -25.543 -25.964 1.00 71.20 N ATOM 510 CA MET A 37 14.148 -26.264 -24.956 1.00 3.25 C ATOM 511 C MET A 37 13.073 -25.369 -24.347 1.00 23.34 C ATOM 512 O MET A 37 13.373 -24.472 -23.558 1.00 74.32 O ATOM 513 CB MET A 37 15.074 -26.790 -23.857 1.00 11.53 C ATOM 514 CG MET A 37 14.464 -27.915 -23.036 1.00 13.30 C ATOM 515 SD MET A 37 13.478 -27.310 -21.653 1.00 24.21 S ATOM 516 CE MET A 37 12.137 -28.496 -21.648 1.00 55.23 C ATOM 0 H MET A 37 15.737 -25.057 -25.601 1.00 71.20 H new ATOM 0 HA MET A 37 13.659 -27.107 -25.443 1.00 3.25 H new ATOM 0 HB2 MET A 37 16.000 -27.143 -24.311 1.00 11.53 H new ATOM 0 HB3 MET A 37 15.339 -25.968 -23.192 1.00 11.53 H new ATOM 0 HG2 MET A 37 13.838 -28.532 -23.681 1.00 13.30 H new ATOM 0 HG3 MET A 37 15.260 -28.556 -22.657 1.00 13.30 H new ATOM 0 HE1 MET A 37 11.637 -28.476 -20.680 1.00 55.23 H new ATOM 0 HE2 MET A 37 11.422 -28.241 -22.430 1.00 55.23 H new ATOM 0 HE3 MET A 37 12.534 -29.495 -21.831 1.00 55.23 H new ATOM 526 N VAL A 38 11.821 -25.616 -24.718 1.00 42.54 N ATOM 527 CA VAL A 38 10.704 -24.833 -24.208 1.00 13.22 C ATOM 528 C VAL A 38 10.122 -25.461 -22.946 1.00 44.13 C ATOM 529 O VAL A 38 9.291 -26.365 -23.018 1.00 72.31 O ATOM 530 CB VAL A 38 9.588 -24.695 -25.261 1.00 4.42 C ATOM 531 CG1 VAL A 38 8.436 -23.865 -24.714 1.00 2.14 C ATOM 532 CG2 VAL A 38 10.136 -24.081 -26.541 1.00 70.50 C ATOM 0 H VAL A 38 11.555 -26.353 -25.371 1.00 42.54 H new ATOM 0 HA VAL A 38 11.094 -23.843 -23.971 1.00 13.22 H new ATOM 0 HB VAL A 38 9.209 -25.690 -25.495 1.00 4.42 H new ATOM 0 HG11 VAL A 38 7.658 -23.779 -25.472 1.00 2.14 H new ATOM 0 HG12 VAL A 38 8.027 -24.350 -23.828 1.00 2.14 H new ATOM 0 HG13 VAL A 38 8.797 -22.871 -24.450 1.00 2.14 H new ATOM 0 HG21 VAL A 38 9.334 -23.991 -27.274 1.00 70.50 H new ATOM 0 HG22 VAL A 38 10.543 -23.093 -26.325 1.00 70.50 H new ATOM 0 HG23 VAL A 38 10.924 -24.719 -26.942 1.00 70.50 H new ATOM 542 N GLY A 39 10.565 -24.974 -21.792 1.00 31.04 N ATOM 543 CA GLY A 39 10.077 -25.500 -20.529 1.00 30.31 C ATOM 544 C GLY A 39 10.180 -24.492 -19.403 1.00 42.01 C ATOM 545 O GLY A 39 10.465 -24.853 -18.262 1.00 72.02 O ATOM 0 H GLY A 39 11.253 -24.225 -21.708 1.00 31.04 H new ATOM 0 HA2 GLY A 39 9.037 -25.807 -20.644 1.00 30.31 H new ATOM 0 HA3 GLY A 39 10.645 -26.392 -20.267 1.00 30.31 H new ATOM 549 N ASN A 40 9.950 -23.223 -19.723 1.00 11.25 N ATOM 550 CA ASN A 40 10.021 -22.157 -18.729 1.00 54.44 C ATOM 551 C ASN A 40 8.668 -21.470 -18.572 1.00 3.04 C ATOM 552 O ASN A 40 7.816 -21.540 -19.458 1.00 62.31 O ATOM 553 CB ASN A 40 11.085 -21.132 -19.125 1.00 63.10 C ATOM 554 CG ASN A 40 12.494 -21.652 -18.921 1.00 1.14 C ATOM 555 OD1 ASN A 40 12.693 -22.758 -18.418 1.00 71.25 O ATOM 556 ND2 ASN A 40 13.481 -20.854 -19.311 1.00 2.43 N ATOM 0 H ASN A 40 9.713 -22.907 -20.663 1.00 11.25 H new ATOM 0 HA ASN A 40 10.295 -22.602 -17.773 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.950 -20.858 -20.171 1.00 63.10 H new ATOM 0 HB3 ASN A 40 10.947 -20.224 -18.538 1.00 63.10 H new ATOM 0 HD21 ASN A 40 14.451 -21.150 -19.198 1.00 2.43 H new ATOM 0 HD22 ASN A 40 13.270 -19.945 -19.723 1.00 2.43 H new ATOM 563 N CYS A 41 8.478 -20.804 -17.437 1.00 51.42 N ATOM 564 CA CYS A 41 7.230 -20.102 -17.162 1.00 20.30 C ATOM 565 C CYS A 41 7.484 -18.619 -16.912 1.00 31.30 C ATOM 566 O CYS A 41 8.410 -18.250 -16.190 1.00 40.32 O ATOM 567 CB CYS A 41 6.528 -20.723 -15.952 1.00 0.44 C ATOM 568 SG CYS A 41 6.413 -22.539 -16.009 1.00 55.12 S ATOM 0 H CYS A 41 9.173 -20.736 -16.693 1.00 51.42 H new ATOM 0 HA CYS A 41 6.586 -20.199 -18.036 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.062 -20.432 -15.047 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.523 -20.308 -15.877 1.00 0.44 H new ATOM 573 N MET A 42 6.654 -17.773 -17.512 1.00 53.30 N ATOM 574 CA MET A 42 6.787 -16.329 -17.353 1.00 21.52 C ATOM 575 C MET A 42 5.520 -15.729 -16.752 1.00 20.43 C ATOM 576 O MET A 42 4.476 -16.380 -16.703 1.00 34.13 O ATOM 577 CB MET A 42 7.086 -15.672 -18.701 1.00 53.43 C ATOM 578 CG MET A 42 8.571 -15.523 -18.989 1.00 41.14 C ATOM 579 SD MET A 42 9.415 -17.111 -19.122 1.00 53.01 S ATOM 580 CE MET A 42 8.772 -17.706 -20.684 1.00 72.33 C ATOM 0 H MET A 42 5.882 -18.062 -18.113 1.00 53.30 H new ATOM 0 HA MET A 42 7.616 -16.139 -16.672 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.628 -16.264 -19.494 1.00 53.43 H new ATOM 0 HB3 MET A 42 6.619 -14.688 -18.728 1.00 53.43 H new ATOM 0 HG2 MET A 42 8.703 -14.967 -19.917 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.034 -14.935 -18.196 1.00 41.14 H new ATOM 0 HE1 MET A 42 9.374 -18.547 -21.028 1.00 72.33 H new ATOM 0 HE2 MET A 42 7.739 -18.028 -20.553 1.00 72.33 H new ATOM 0 HE3 MET A 42 8.812 -16.905 -21.422 1.00 72.33 H new ATOM 590 N CYS A 43 5.619 -14.485 -16.295 1.00 74.21 N ATOM 591 CA CYS A 43 4.482 -13.797 -15.696 1.00 60.30 C ATOM 592 C CYS A 43 3.447 -13.431 -16.756 1.00 73.54 C ATOM 593 O CYS A 43 3.792 -13.135 -17.899 1.00 71.21 O ATOM 594 CB CYS A 43 4.948 -12.535 -14.967 1.00 43.12 C ATOM 595 SG CYS A 43 5.896 -12.864 -13.446 1.00 54.10 S ATOM 0 H CYS A 43 6.476 -13.933 -16.328 1.00 74.21 H new ATOM 0 HA CYS A 43 4.018 -14.473 -14.978 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.563 -11.943 -15.645 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.077 -11.930 -14.716 1.00 43.12 H new ATOM 600 N GLY A 44 2.176 -13.456 -16.367 1.00 14.33 N ATOM 601 CA GLY A 44 1.109 -13.126 -17.296 1.00 44.32 C ATOM 602 C GLY A 44 -0.143 -12.642 -16.591 1.00 23.01 C ATOM 603 O GLY A 44 -0.301 -12.802 -15.381 1.00 4.13 O ATOM 0 H GLY A 44 1.866 -13.699 -15.426 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.456 -12.355 -17.984 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.869 -14.004 -17.895 1.00 44.32 H new ATOM 607 N PRO A 45 -1.060 -12.036 -17.359 1.00 71.13 N ATOM 608 CA PRO A 45 -2.321 -11.514 -16.822 1.00 61.02 C ATOM 609 C PRO A 45 -3.272 -12.626 -16.394 1.00 2.25 C ATOM 610 O PRO A 45 -3.383 -13.655 -17.061 1.00 13.31 O ATOM 611 CB PRO A 45 -2.910 -10.730 -17.997 1.00 31.32 C ATOM 612 CG PRO A 45 -2.316 -11.361 -19.208 1.00 74.25 C ATOM 613 CD PRO A 45 -0.938 -11.811 -18.809 1.00 54.25 C ATOM 0 HA PRO A 45 -2.165 -10.913 -15.927 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.998 -10.794 -18.010 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.654 -9.672 -17.935 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.919 -12.204 -19.544 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.271 -10.652 -20.035 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.644 -12.720 -19.334 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.187 -11.055 -19.037 1.00 54.25 H new ATOM 621 N LYS A 46 -3.958 -12.414 -15.276 1.00 25.15 N ATOM 622 CA LYS A 46 -4.903 -13.396 -14.758 1.00 20.42 C ATOM 623 C LYS A 46 -6.148 -13.470 -15.637 1.00 33.01 C ATOM 624 O LYS A 46 -6.874 -12.488 -15.782 1.00 11.24 O ATOM 625 CB LYS A 46 -5.299 -13.047 -13.322 1.00 1.45 C ATOM 626 CG LYS A 46 -5.760 -14.245 -12.509 1.00 72.24 C ATOM 627 CD LYS A 46 -6.167 -13.840 -11.102 1.00 12.44 C ATOM 628 CE LYS A 46 -7.539 -13.182 -11.085 1.00 44.42 C ATOM 629 NZ LYS A 46 -7.452 -11.714 -11.317 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.877 -11.569 -14.710 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.416 -14.371 -14.766 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -4.448 -12.585 -12.822 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -6.097 -12.305 -13.344 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -6.602 -14.723 -13.009 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -4.959 -14.982 -12.459 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -6.176 -14.719 -10.458 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -5.427 -13.152 -10.692 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -8.168 -13.634 -11.851 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -8.020 -13.370 -10.125 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -7.893 -11.210 -10.521 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -6.454 -11.433 -11.394 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -7.948 -11.472 -12.198 1.00 24.24 H new ATOM 643 N ALA A 47 -6.387 -14.640 -16.218 1.00 22.23 N ATOM 644 CA ALA A 47 -7.545 -14.843 -17.079 1.00 31.14 C ATOM 645 C ALA A 47 -8.810 -15.060 -16.255 1.00 12.32 C ATOM 646 O ALA A 47 -8.990 -16.112 -15.641 1.00 44.13 O ATOM 647 CB ALA A 47 -7.311 -16.023 -18.011 1.00 35.23 C ATOM 0 H ALA A 47 -5.794 -15.462 -16.108 1.00 22.23 H new ATOM 0 HA ALA A 47 -7.683 -13.943 -17.679 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -8.184 -16.162 -18.648 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -6.436 -15.828 -18.632 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -7.144 -16.925 -17.422 1.00 35.23 H new TER 653 ALA A 47