USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 346 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 31 SER OG : rot 170:sc= -0.607 USER MOD Set 1.2: A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 24 HIS :FLIP no HE2:sc= 0.0123 F(o=-1.3,f=0.012) USER MOD Set 2.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 5 THR OG1 : rot -20:sc= 1.7 USER MOD Set 3.2: A 10 SER OG : rot -171:sc= 0.983 USER MOD Single : A 4 GLN : amide:sc= -0.491 K(o=-0.49,f=-3.8!) USER MOD Single : A 9 ASN : amide:sc= -2.34 K(o=-2.3,f=-5.4!) USER MOD Single : A 11 ASN : amide:sc= -0.203 K(o=-0.2,f=-3.1!) USER MOD Single : A 16 HIS : no HE2:sc= -13.3! C(o=-13!,f=-22!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0.656 K(o=0.66,f=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -3.42! C(o=-3.4!,f=-6.9!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 135:sc= -1.8! USER MOD Single : A 38 MET CE :methyl -168:sc= 0 (180deg=-0.133) USER MOD Single : A 43 THR OG1 : rot -120:sc= -0.258 USER MOD Single : A 44 THR OG1 : rot 149:sc= 0.575 USER MOD Single : A 45 GLN : amide:sc= -0.138 K(o=-0.14,f=-2.5!) USER MOD Single : A 46 ASN : amide:sc= -4! C(o=-4!,f=-11!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -1.208 -3.583 -9.614 1.00 0.00 N ATOM 39 CA VAL A 3 -0.499 -3.892 -8.340 1.00 0.00 C ATOM 40 C VAL A 3 -1.413 -4.711 -7.427 1.00 0.00 C ATOM 41 O VAL A 3 -2.151 -4.173 -6.626 1.00 0.00 O ATOM 42 CB VAL A 3 -0.197 -2.528 -7.717 1.00 0.00 C ATOM 43 CG1 VAL A 3 0.615 -2.720 -6.436 1.00 0.00 C ATOM 44 CG2 VAL A 3 0.604 -1.679 -8.707 1.00 0.00 C ATOM 0 HA VAL A 3 0.408 -4.476 -8.495 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.133 -2.023 -7.481 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.830 -1.748 -5.992 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.044 -3.323 -5.730 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.551 -3.227 -6.671 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.819 -0.707 -8.262 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.540 -2.184 -8.945 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.024 -1.540 -9.620 1.00 0.00 H new ATOM 54 N GLN A 4 -1.380 -6.010 -7.554 1.00 0.00 N ATOM 55 CA GLN A 4 -2.258 -6.866 -6.705 1.00 0.00 C ATOM 56 C GLN A 4 -1.524 -7.303 -5.435 1.00 0.00 C ATOM 57 O GLN A 4 -0.311 -7.332 -5.382 1.00 0.00 O ATOM 58 CB GLN A 4 -2.592 -8.078 -7.576 1.00 0.00 C ATOM 59 CG GLN A 4 -1.297 -8.788 -7.977 1.00 0.00 C ATOM 60 CD GLN A 4 -1.426 -10.286 -7.690 1.00 0.00 C ATOM 61 OE1 GLN A 4 -2.386 -10.721 -7.087 1.00 0.00 O ATOM 62 NE2 GLN A 4 -0.491 -11.099 -8.100 1.00 0.00 N ATOM 0 H GLN A 4 -0.783 -6.516 -8.209 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.153 -6.335 -6.380 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.242 -8.763 -7.031 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.137 -7.761 -8.466 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.094 -8.626 -9.036 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.455 -8.372 -7.423 1.00 0.00 H new ATOM 0 HE21 GLN A 4 0.316 -10.734 -8.607 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -0.567 -12.099 -7.914 1.00 0.00 H new ATOM 71 N THR A 5 -2.258 -7.649 -4.412 1.00 0.00 N ATOM 72 CA THR A 5 -1.615 -8.089 -3.142 1.00 0.00 C ATOM 73 C THR A 5 -2.265 -9.383 -2.645 1.00 0.00 C ATOM 74 O THR A 5 -3.468 -9.546 -2.703 1.00 0.00 O ATOM 75 CB THR A 5 -1.868 -6.951 -2.151 1.00 0.00 C ATOM 76 OG1 THR A 5 -3.248 -6.920 -1.812 1.00 0.00 O ATOM 77 CG2 THR A 5 -1.468 -5.619 -2.788 1.00 0.00 C ATOM 0 H THR A 5 -3.278 -7.646 -4.402 1.00 0.00 H new ATOM 0 HA THR A 5 -0.551 -8.291 -3.267 1.00 0.00 H new ATOM 0 HB THR A 5 -1.275 -7.113 -1.251 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.763 -7.398 -2.495 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.649 -4.809 -2.081 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.410 -5.644 -3.049 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.060 -5.454 -3.688 1.00 0.00 H new ATOM 85 N ARG A 6 -1.481 -10.304 -2.158 1.00 0.00 N ATOM 86 CA ARG A 6 -2.058 -11.586 -1.659 1.00 0.00 C ATOM 87 C ARG A 6 -1.205 -12.140 -0.515 1.00 0.00 C ATOM 88 O ARG A 6 -0.445 -13.072 -0.690 1.00 0.00 O ATOM 89 CB ARG A 6 -2.019 -12.528 -2.863 1.00 0.00 C ATOM 90 CG ARG A 6 -3.200 -13.500 -2.791 1.00 0.00 C ATOM 91 CD ARG A 6 -3.457 -14.092 -4.180 1.00 0.00 C ATOM 92 NE ARG A 6 -3.930 -15.481 -3.920 1.00 0.00 N ATOM 93 CZ ARG A 6 -5.094 -15.868 -4.366 1.00 0.00 C ATOM 94 NH1 ARG A 6 -6.183 -15.291 -3.936 1.00 0.00 N ATOM 95 NH2 ARG A 6 -5.170 -16.831 -5.242 1.00 0.00 N ATOM 0 H ARG A 6 -0.467 -10.226 -2.083 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.068 -11.462 -1.269 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.063 -11.954 -3.789 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.080 -13.081 -2.875 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.987 -14.296 -2.078 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.090 -12.982 -2.434 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.205 -13.515 -4.724 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.550 -14.090 -4.785 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.344 -16.129 -3.394 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.125 -14.537 -3.251 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.092 -15.594 -4.285 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.320 -17.282 -5.579 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.080 -17.133 -5.590 1.00 0.00 H new ATOM 109 N GLY A 7 -1.324 -11.576 0.656 1.00 0.00 N ATOM 110 CA GLY A 7 -0.519 -12.071 1.808 1.00 0.00 C ATOM 111 C GLY A 7 -0.375 -10.958 2.849 1.00 0.00 C ATOM 112 O GLY A 7 -0.205 -11.213 4.025 1.00 0.00 O ATOM 0 H GLY A 7 -1.944 -10.794 0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.001 -12.941 2.255 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.465 -12.393 1.466 1.00 0.00 H new ATOM 116 N GLY A 8 -0.441 -9.726 2.427 1.00 0.00 N ATOM 117 CA GLY A 8 -0.307 -8.601 3.394 1.00 0.00 C ATOM 118 C GLY A 8 -1.551 -8.548 4.282 1.00 0.00 C ATOM 119 O GLY A 8 -1.856 -9.484 4.995 1.00 0.00 O ATOM 0 H GLY A 8 -0.582 -9.450 1.455 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.585 -8.736 4.006 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.187 -7.659 2.859 1.00 0.00 H new ATOM 123 N ASN A 9 -2.273 -7.462 4.245 1.00 0.00 N ATOM 124 CA ASN A 9 -3.498 -7.354 5.088 1.00 0.00 C ATOM 125 C ASN A 9 -4.744 -7.247 4.204 1.00 0.00 C ATOM 126 O ASN A 9 -5.686 -6.550 4.524 1.00 0.00 O ATOM 127 CB ASN A 9 -3.305 -6.073 5.902 1.00 0.00 C ATOM 128 CG ASN A 9 -2.301 -6.331 7.025 1.00 0.00 C ATOM 129 OD1 ASN A 9 -1.630 -7.344 7.037 1.00 0.00 O ATOM 130 ND2 ASN A 9 -2.167 -5.449 7.977 1.00 0.00 N ATOM 0 H ASN A 9 -2.069 -6.646 3.669 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.638 -8.226 5.726 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.948 -5.270 5.257 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.258 -5.747 6.319 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.499 -5.610 8.731 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.730 -4.599 7.967 1.00 0.00 H new ATOM 137 N SER A 10 -4.758 -7.934 3.093 1.00 0.00 N ATOM 138 CA SER A 10 -5.945 -7.872 2.191 1.00 0.00 C ATOM 139 C SER A 10 -6.574 -9.259 2.048 1.00 0.00 C ATOM 140 O SER A 10 -7.622 -9.421 1.456 1.00 0.00 O ATOM 141 CB SER A 10 -5.401 -7.387 0.847 1.00 0.00 C ATOM 142 OG SER A 10 -4.345 -8.239 0.429 1.00 0.00 O ATOM 0 H SER A 10 -3.999 -8.535 2.771 1.00 0.00 H new ATOM 0 HA SER A 10 -6.721 -7.211 2.577 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.196 -7.382 0.101 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.042 -6.362 0.936 1.00 0.00 H new ATOM 0 HG SER A 10 -3.904 -7.853 -0.356 1.00 0.00 H new ATOM 148 N ASN A 11 -5.941 -10.259 2.592 1.00 0.00 N ATOM 149 CA ASN A 11 -6.495 -11.642 2.498 1.00 0.00 C ATOM 150 C ASN A 11 -6.789 -12.009 1.040 1.00 0.00 C ATOM 151 O ASN A 11 -7.591 -12.877 0.760 1.00 0.00 O ATOM 152 CB ASN A 11 -7.790 -11.603 3.309 1.00 0.00 C ATOM 153 CG ASN A 11 -7.508 -12.060 4.741 1.00 0.00 C ATOM 154 OD1 ASN A 11 -6.473 -12.634 5.015 1.00 0.00 O ATOM 155 ND2 ASN A 11 -8.390 -11.830 5.674 1.00 0.00 N ATOM 0 H ASN A 11 -5.060 -10.180 3.100 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.795 -12.388 2.873 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.200 -10.593 3.312 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.539 -12.249 2.850 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.210 -12.132 6.632 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.260 -11.348 5.446 1.00 0.00 H new ATOM 162 N GLY A 12 -6.145 -11.361 0.107 1.00 0.00 N ATOM 163 CA GLY A 12 -6.393 -11.684 -1.325 1.00 0.00 C ATOM 164 C GLY A 12 -7.175 -10.543 -1.978 1.00 0.00 C ATOM 165 O GLY A 12 -8.358 -10.656 -2.235 1.00 0.00 O ATOM 0 H GLY A 12 -5.460 -10.624 0.275 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.446 -11.834 -1.844 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.952 -12.616 -1.407 1.00 0.00 H new ATOM 169 N ALA A 13 -6.524 -9.447 -2.249 1.00 0.00 N ATOM 170 CA ALA A 13 -7.230 -8.299 -2.887 1.00 0.00 C ATOM 171 C ALA A 13 -6.225 -7.398 -3.609 1.00 0.00 C ATOM 172 O ALA A 13 -5.065 -7.337 -3.254 1.00 0.00 O ATOM 173 CB ALA A 13 -7.895 -7.551 -1.732 1.00 0.00 C ATOM 0 H ALA A 13 -5.534 -9.295 -2.057 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.957 -8.621 -3.632 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.437 -6.689 -2.121 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.591 -8.216 -1.220 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.132 -7.214 -1.030 1.00 0.00 H new ATOM 179 N LEU A 14 -6.660 -6.700 -4.623 1.00 0.00 N ATOM 180 CA LEU A 14 -5.725 -5.809 -5.366 1.00 0.00 C ATOM 181 C LEU A 14 -5.518 -4.496 -4.604 1.00 0.00 C ATOM 182 O LEU A 14 -6.449 -3.918 -4.078 1.00 0.00 O ATOM 183 CB LEU A 14 -6.408 -5.552 -6.710 1.00 0.00 C ATOM 184 CG LEU A 14 -5.350 -5.488 -7.813 1.00 0.00 C ATOM 185 CD1 LEU A 14 -6.005 -5.764 -9.169 1.00 0.00 C ATOM 186 CD2 LEU A 14 -4.713 -4.097 -7.830 1.00 0.00 C ATOM 0 H LEU A 14 -7.620 -6.708 -4.968 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.739 -6.257 -5.489 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.125 -6.345 -6.924 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.968 -4.618 -6.673 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.583 -6.238 -7.621 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.250 -5.718 -9.954 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.458 -6.755 -9.159 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.774 -5.015 -9.361 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.959 -4.052 -8.616 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.481 -3.347 -8.020 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.244 -3.900 -6.866 1.00 0.00 H new ATOM 198 N CYS A 15 -4.303 -4.021 -4.544 1.00 0.00 N ATOM 199 CA CYS A 15 -4.035 -2.742 -3.820 1.00 0.00 C ATOM 200 C CYS A 15 -4.823 -1.603 -4.466 1.00 0.00 C ATOM 201 O CYS A 15 -5.378 -1.755 -5.535 1.00 0.00 O ATOM 202 CB CYS A 15 -2.532 -2.510 -3.978 1.00 0.00 C ATOM 203 SG CYS A 15 -1.764 -2.379 -2.344 1.00 0.00 S ATOM 0 H CYS A 15 -3.485 -4.462 -4.964 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.333 -2.784 -2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.084 -3.331 -4.537 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.352 -1.600 -4.550 1.00 0.00 H new ATOM 208 N HIS A 16 -4.885 -0.462 -3.832 1.00 0.00 N ATOM 209 CA HIS A 16 -5.649 0.666 -4.436 1.00 0.00 C ATOM 210 C HIS A 16 -4.917 1.996 -4.204 1.00 0.00 C ATOM 211 O HIS A 16 -4.139 2.140 -3.283 1.00 0.00 O ATOM 212 CB HIS A 16 -7.027 0.619 -3.745 1.00 0.00 C ATOM 213 CG HIS A 16 -7.322 1.899 -3.003 1.00 0.00 C ATOM 214 ND1 HIS A 16 -7.466 3.116 -3.654 1.00 0.00 N ATOM 215 CD2 HIS A 16 -7.507 2.163 -1.670 1.00 0.00 C ATOM 216 CE1 HIS A 16 -7.725 4.046 -2.718 1.00 0.00 C ATOM 217 NE2 HIS A 16 -7.762 3.519 -1.491 1.00 0.00 N ATOM 0 H HIS A 16 -4.445 -0.264 -2.933 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.752 0.581 -5.518 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.802 0.443 -4.491 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.057 -0.220 -3.050 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -7.389 3.276 -4.658 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -7.462 1.429 -0.879 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.884 5.093 -2.932 1.00 0.00 H new ATOM 225 N PHE A 17 -5.167 2.964 -5.043 1.00 0.00 N ATOM 226 CA PHE A 17 -4.493 4.286 -4.887 1.00 0.00 C ATOM 227 C PHE A 17 -5.425 5.410 -5.360 1.00 0.00 C ATOM 228 O PHE A 17 -6.306 5.179 -6.164 1.00 0.00 O ATOM 229 CB PHE A 17 -3.254 4.225 -5.790 1.00 0.00 C ATOM 230 CG PHE A 17 -2.607 2.861 -5.712 1.00 0.00 C ATOM 231 CD1 PHE A 17 -3.177 1.775 -6.387 1.00 0.00 C ATOM 232 CD2 PHE A 17 -1.431 2.685 -4.972 1.00 0.00 C ATOM 233 CE1 PHE A 17 -2.573 0.513 -6.320 1.00 0.00 C ATOM 234 CE2 PHE A 17 -0.826 1.424 -4.907 1.00 0.00 C ATOM 235 CZ PHE A 17 -1.398 0.338 -5.580 1.00 0.00 C ATOM 0 H PHE A 17 -5.810 2.897 -5.832 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.232 4.487 -3.848 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.537 4.441 -6.820 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.539 4.991 -5.488 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -4.083 1.910 -6.960 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.991 3.522 -4.451 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.014 -0.325 -6.839 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.082 1.289 -4.338 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.933 -0.635 -5.528 1.00 0.00 H new ATOM 245 N PRO A 18 -5.186 6.601 -4.866 1.00 0.00 N ATOM 246 CA PRO A 18 -4.100 6.851 -3.884 1.00 0.00 C ATOM 247 C PRO A 18 -4.496 6.306 -2.509 1.00 0.00 C ATOM 248 O PRO A 18 -5.650 6.022 -2.257 1.00 0.00 O ATOM 249 CB PRO A 18 -4.037 8.382 -3.847 1.00 0.00 C ATOM 250 CG PRO A 18 -5.112 8.940 -4.802 1.00 0.00 C ATOM 251 CD PRO A 18 -5.982 7.774 -5.289 1.00 0.00 C ATOM 0 HA PRO A 18 -3.153 6.377 -4.144 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.207 8.744 -2.833 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.048 8.728 -4.147 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.725 9.682 -4.290 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.643 9.442 -5.648 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.971 7.783 -4.831 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.131 7.799 -6.369 1.00 0.00 H new ATOM 259 N PHE A 19 -3.557 6.168 -1.611 1.00 0.00 N ATOM 260 CA PHE A 19 -3.915 5.654 -0.255 1.00 0.00 C ATOM 261 C PHE A 19 -3.226 6.477 0.837 1.00 0.00 C ATOM 262 O PHE A 19 -2.016 6.504 0.948 1.00 0.00 O ATOM 263 CB PHE A 19 -3.460 4.191 -0.235 1.00 0.00 C ATOM 264 CG PHE A 19 -1.981 4.079 0.065 1.00 0.00 C ATOM 265 CD1 PHE A 19 -1.040 4.517 -0.868 1.00 0.00 C ATOM 266 CD2 PHE A 19 -1.555 3.501 1.265 1.00 0.00 C ATOM 267 CE1 PHE A 19 0.328 4.379 -0.606 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.189 3.365 1.531 1.00 0.00 C ATOM 269 CZ PHE A 19 0.753 3.802 0.595 1.00 0.00 C ATOM 0 H PHE A 19 -2.571 6.385 -1.753 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.984 5.733 -0.058 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.028 3.642 0.516 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.674 3.728 -1.198 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.368 4.964 -1.795 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.282 3.159 1.987 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.054 4.718 -1.330 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.139 2.922 2.460 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.808 3.694 0.799 1.00 0.00 H new ATOM 279 N LEU A 20 -4.004 7.154 1.641 1.00 0.00 N ATOM 280 CA LEU A 20 -3.426 7.991 2.732 1.00 0.00 C ATOM 281 C LEU A 20 -2.642 7.121 3.710 1.00 0.00 C ATOM 282 O LEU A 20 -3.209 6.377 4.482 1.00 0.00 O ATOM 283 CB LEU A 20 -4.632 8.611 3.438 1.00 0.00 C ATOM 284 CG LEU A 20 -4.163 9.676 4.438 1.00 0.00 C ATOM 285 CD1 LEU A 20 -3.063 10.537 3.811 1.00 0.00 C ATOM 286 CD2 LEU A 20 -5.346 10.568 4.818 1.00 0.00 C ATOM 0 H LEU A 20 -5.023 7.162 1.587 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.739 8.744 2.347 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.303 9.059 2.705 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.198 7.837 3.957 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.769 9.183 5.326 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.737 11.290 4.529 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.218 9.905 3.538 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.450 11.030 2.919 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.017 11.326 5.529 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.737 11.054 3.924 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.129 9.960 5.272 1.00 0.00 H new ATOM 298 N TYR A 21 -1.345 7.215 3.690 1.00 0.00 N ATOM 299 CA TYR A 21 -0.532 6.397 4.629 1.00 0.00 C ATOM 300 C TYR A 21 0.136 7.303 5.666 1.00 0.00 C ATOM 301 O TYR A 21 0.951 8.142 5.336 1.00 0.00 O ATOM 302 CB TYR A 21 0.516 5.722 3.752 1.00 0.00 C ATOM 303 CG TYR A 21 1.561 5.083 4.639 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.178 4.489 5.847 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.910 5.093 4.262 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.142 3.904 6.677 1.00 0.00 C ATOM 307 CE2 TYR A 21 3.873 4.509 5.093 1.00 0.00 C ATOM 308 CZ TYR A 21 3.489 3.915 6.301 1.00 0.00 C ATOM 309 OH TYR A 21 4.439 3.339 7.119 1.00 0.00 O ATOM 0 H TYR A 21 -0.813 7.821 3.066 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.131 5.671 5.178 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.048 4.969 3.118 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.980 6.453 3.089 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.138 4.482 6.139 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.207 5.551 3.330 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.845 3.444 7.608 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.913 4.517 4.802 1.00 0.00 H new ATOM 0 HH TYR A 21 5.324 3.433 6.709 1.00 0.00 H new ATOM 319 N ASN A 22 -0.209 7.153 6.915 1.00 0.00 N ATOM 320 CA ASN A 22 0.406 8.016 7.962 1.00 0.00 C ATOM 321 C ASN A 22 0.101 9.482 7.660 1.00 0.00 C ATOM 322 O ASN A 22 0.937 10.349 7.813 1.00 0.00 O ATOM 323 CB ASN A 22 1.908 7.748 7.871 1.00 0.00 C ATOM 324 CG ASN A 22 2.374 7.016 9.131 1.00 0.00 C ATOM 325 OD1 ASN A 22 2.960 7.611 10.013 1.00 0.00 O ATOM 326 ND2 ASN A 22 2.135 5.740 9.254 1.00 0.00 N ATOM 0 H ASN A 22 -0.888 6.472 7.255 1.00 0.00 H new ATOM 0 HA ASN A 22 0.021 7.803 8.959 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.128 7.149 6.987 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.450 8.688 7.762 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.440 5.242 10.090 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.643 5.240 8.514 1.00 0.00 H new ATOM 333 N ASN A 23 -1.096 9.760 7.222 1.00 0.00 N ATOM 334 CA ASN A 23 -1.467 11.166 6.898 1.00 0.00 C ATOM 335 C ASN A 23 -0.687 11.642 5.669 1.00 0.00 C ATOM 336 O ASN A 23 -0.390 12.811 5.524 1.00 0.00 O ATOM 337 CB ASN A 23 -1.080 11.979 8.135 1.00 0.00 C ATOM 338 CG ASN A 23 -2.008 13.191 8.264 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.682 14.270 7.813 1.00 0.00 O ATOM 340 ND2 ASN A 23 -3.159 13.055 8.866 1.00 0.00 N ATOM 0 H ASN A 23 -1.835 9.072 7.074 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.526 11.272 6.664 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.150 11.358 9.028 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.044 12.308 8.057 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.784 13.856 8.957 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.432 12.148 9.245 1.00 0.00 H new ATOM 347 N HIS A 24 -0.358 10.742 4.780 1.00 0.00 N ATOM 348 CA HIS A 24 0.398 11.140 3.556 1.00 0.00 C ATOM 349 C HIS A 24 -0.177 10.418 2.334 1.00 0.00 C ATOM 350 O HIS A 24 0.184 9.298 2.033 1.00 0.00 O ATOM 351 CB HIS A 24 1.839 10.700 3.816 1.00 0.00 C ATOM 352 CG HIS A 24 2.570 11.789 4.552 1.00 0.00 C ATOM 353 ND1 HIS A 24 2.446 12.275 5.832 1.00 0.00 N flip ATOM 354 CD2 HIS A 24 3.584 12.529 3.964 1.00 0.00 C flip ATOM 355 CE1 HIS A 24 3.366 13.299 6.035 1.00 0.00 C flip ATOM 356 NE2 HIS A 24 4.027 13.411 4.880 1.00 0.00 N flip ATOM 0 H HIS A 24 -0.580 9.749 4.849 1.00 0.00 H new ATOM 0 HA HIS A 24 0.335 12.210 3.356 1.00 0.00 H new ATOM 0 HB2 HIS A 24 1.850 9.780 4.401 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.340 10.484 2.873 1.00 0.00 H new ATOM 0 HD1 HIS A 24 1.781 11.936 6.527 1.00 0.00 H new ATOM 0 HD2 HIS A 24 3.952 12.418 2.955 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.514 13.879 6.934 1.00 0.00 H new ATOM 364 N ASN A 25 -1.079 11.051 1.636 1.00 0.00 N ATOM 365 CA ASN A 25 -1.694 10.402 0.443 1.00 0.00 C ATOM 366 C ASN A 25 -0.631 10.031 -0.594 1.00 0.00 C ATOM 367 O ASN A 25 -0.156 10.867 -1.337 1.00 0.00 O ATOM 368 CB ASN A 25 -2.651 11.450 -0.129 1.00 0.00 C ATOM 369 CG ASN A 25 -3.966 11.422 0.649 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.451 10.372 1.027 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.543 12.571 0.894 1.00 0.00 N ATOM 0 H ASN A 25 -1.418 11.991 1.840 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.202 9.475 0.708 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.201 12.441 -0.067 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.837 11.250 -1.184 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.420 12.601 1.413 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.115 13.437 0.566 1.00 0.00 H new ATOM 377 N TYR A 26 -0.274 8.778 -0.663 1.00 0.00 N ATOM 378 CA TYR A 26 0.738 8.343 -1.667 1.00 0.00 C ATOM 379 C TYR A 26 0.024 7.669 -2.840 1.00 0.00 C ATOM 380 O TYR A 26 -0.725 6.732 -2.660 1.00 0.00 O ATOM 381 CB TYR A 26 1.628 7.340 -0.935 1.00 0.00 C ATOM 382 CG TYR A 26 2.634 8.081 -0.090 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.511 8.995 -0.685 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.690 7.853 1.289 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.445 9.680 0.101 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.623 8.538 2.075 1.00 0.00 C ATOM 387 CZ TYR A 26 4.502 9.451 1.481 1.00 0.00 C ATOM 388 OH TYR A 26 5.422 10.126 2.256 1.00 0.00 O ATOM 0 H TYR A 26 -0.640 8.036 -0.067 1.00 0.00 H new ATOM 0 HA TYR A 26 1.319 9.174 -2.065 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.020 6.689 -0.307 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.141 6.701 -1.654 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.467 9.172 -1.750 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.013 7.148 1.747 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.122 10.386 -0.357 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.665 8.362 3.140 1.00 0.00 H new ATOM 0 HH TYR A 26 5.326 9.851 3.192 1.00 0.00 H new ATOM 398 N THR A 27 0.232 8.139 -4.037 1.00 0.00 N ATOM 399 CA THR A 27 -0.458 7.515 -5.201 1.00 0.00 C ATOM 400 C THR A 27 0.408 6.410 -5.813 1.00 0.00 C ATOM 401 O THR A 27 0.117 5.898 -6.876 1.00 0.00 O ATOM 402 CB THR A 27 -0.660 8.654 -6.201 1.00 0.00 C ATOM 403 OG1 THR A 27 -1.057 9.829 -5.507 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.739 8.260 -7.211 1.00 0.00 C ATOM 0 H THR A 27 0.845 8.923 -4.260 1.00 0.00 H new ATOM 0 HA THR A 27 -1.401 7.050 -4.914 1.00 0.00 H new ATOM 0 HB THR A 27 0.274 8.846 -6.729 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.185 10.560 -6.147 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.884 9.072 -7.924 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.429 7.361 -7.743 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.675 8.067 -6.687 1.00 0.00 H new ATOM 412 N ASP A 28 1.468 6.035 -5.151 1.00 0.00 N ATOM 413 CA ASP A 28 2.346 4.959 -5.699 1.00 0.00 C ATOM 414 C ASP A 28 2.798 4.031 -4.570 1.00 0.00 C ATOM 415 O ASP A 28 2.458 4.229 -3.420 1.00 0.00 O ATOM 416 CB ASP A 28 3.545 5.689 -6.303 1.00 0.00 C ATOM 417 CG ASP A 28 3.191 6.177 -7.709 1.00 0.00 C ATOM 418 OD1 ASP A 28 2.088 6.668 -7.885 1.00 0.00 O ATOM 419 OD2 ASP A 28 4.031 6.054 -8.586 1.00 0.00 O ATOM 0 H ASP A 28 1.765 6.425 -4.256 1.00 0.00 H new ATOM 0 HA ASP A 28 1.834 4.343 -6.438 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.825 6.534 -5.673 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.407 5.023 -6.344 1.00 0.00 H new ATOM 424 N CYS A 29 3.565 3.023 -4.882 1.00 0.00 N ATOM 425 CA CYS A 29 4.033 2.098 -3.812 1.00 0.00 C ATOM 426 C CYS A 29 5.144 2.766 -3.009 1.00 0.00 C ATOM 427 O CYS A 29 5.981 3.461 -3.551 1.00 0.00 O ATOM 428 CB CYS A 29 4.575 0.854 -4.527 1.00 0.00 C ATOM 429 SG CYS A 29 3.478 0.399 -5.898 1.00 0.00 S ATOM 0 H CYS A 29 3.886 2.801 -5.824 1.00 0.00 H new ATOM 0 HA CYS A 29 3.229 1.838 -3.123 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.579 1.049 -4.903 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.654 0.025 -3.823 1.00 0.00 H new ATOM 434 N THR A 30 5.169 2.556 -1.727 1.00 0.00 N ATOM 435 CA THR A 30 6.241 3.173 -0.900 1.00 0.00 C ATOM 436 C THR A 30 6.915 2.107 -0.037 1.00 0.00 C ATOM 437 O THR A 30 6.277 1.199 0.444 1.00 0.00 O ATOM 438 CB THR A 30 5.521 4.195 -0.022 1.00 0.00 C ATOM 439 OG1 THR A 30 6.473 4.897 0.765 1.00 0.00 O ATOM 440 CG2 THR A 30 4.531 3.470 0.893 1.00 0.00 C ATOM 0 H THR A 30 4.496 1.986 -1.215 1.00 0.00 H new ATOM 0 HA THR A 30 7.021 3.634 -1.506 1.00 0.00 H new ATOM 0 HB THR A 30 4.981 4.903 -0.651 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.272 5.856 0.743 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.016 4.197 1.521 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.802 2.933 0.287 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.069 2.763 1.524 1.00 0.00 H new ATOM 448 N SER A 31 8.200 2.210 0.158 1.00 0.00 N ATOM 449 CA SER A 31 8.910 1.196 0.990 1.00 0.00 C ATOM 450 C SER A 31 9.371 1.827 2.306 1.00 0.00 C ATOM 451 O SER A 31 10.410 1.490 2.838 1.00 0.00 O ATOM 452 CB SER A 31 10.113 0.761 0.153 1.00 0.00 C ATOM 453 OG SER A 31 10.683 1.896 -0.482 1.00 0.00 O ATOM 0 H SER A 31 8.789 2.951 -0.222 1.00 0.00 H new ATOM 0 HA SER A 31 8.270 0.352 1.247 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.854 0.275 0.787 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.804 0.030 -0.594 1.00 0.00 H new ATOM 0 HG SER A 31 11.541 1.649 -0.885 1.00 0.00 H new ATOM 459 N GLU A 32 8.606 2.743 2.830 1.00 0.00 N ATOM 460 CA GLU A 32 8.998 3.403 4.108 1.00 0.00 C ATOM 461 C GLU A 32 8.801 2.447 5.285 1.00 0.00 C ATOM 462 O GLU A 32 9.116 2.764 6.414 1.00 0.00 O ATOM 463 CB GLU A 32 8.056 4.598 4.233 1.00 0.00 C ATOM 464 CG GLU A 32 8.341 5.597 3.109 1.00 0.00 C ATOM 465 CD GLU A 32 8.660 6.966 3.712 1.00 0.00 C ATOM 466 OE1 GLU A 32 8.076 7.294 4.730 1.00 0.00 O ATOM 467 OE2 GLU A 32 9.483 7.663 3.142 1.00 0.00 O ATOM 0 H GLU A 32 7.725 3.064 2.429 1.00 0.00 H new ATOM 0 HA GLU A 32 10.047 3.700 4.114 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.020 4.264 4.182 1.00 0.00 H new ATOM 0 HB3 GLU A 32 8.189 5.078 5.202 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.179 5.250 2.504 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.478 5.671 2.447 1.00 0.00 H new ATOM 474 N GLY A 33 8.272 1.284 5.031 1.00 0.00 N ATOM 475 CA GLY A 33 8.046 0.316 6.143 1.00 0.00 C ATOM 476 C GLY A 33 8.598 -1.061 5.768 1.00 0.00 C ATOM 477 O GLY A 33 8.204 -2.066 6.327 1.00 0.00 O ATOM 0 H GLY A 33 7.987 0.961 4.106 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.531 0.675 7.051 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.980 0.242 6.359 1.00 0.00 H new ATOM 555 N MET A 38 11.899 -3.999 -1.395 1.00 0.00 N ATOM 556 CA MET A 38 10.660 -3.982 -2.225 1.00 0.00 C ATOM 557 C MET A 38 9.714 -2.891 -1.723 1.00 0.00 C ATOM 558 O MET A 38 9.970 -2.247 -0.725 1.00 0.00 O ATOM 559 CB MET A 38 10.032 -5.361 -2.038 1.00 0.00 C ATOM 560 CG MET A 38 10.596 -6.322 -3.086 1.00 0.00 C ATOM 561 SD MET A 38 9.233 -7.123 -3.966 1.00 0.00 S ATOM 562 CE MET A 38 8.655 -8.154 -2.596 1.00 0.00 C ATOM 0 HA MET A 38 10.868 -3.773 -3.274 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.241 -5.735 -1.036 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.948 -5.295 -2.134 1.00 0.00 H new ATOM 0 HG2 MET A 38 11.228 -5.780 -3.789 1.00 0.00 H new ATOM 0 HG3 MET A 38 11.224 -7.073 -2.606 1.00 0.00 H new ATOM 0 HE1 MET A 38 7.948 -8.894 -2.971 1.00 0.00 H new ATOM 0 HE2 MET A 38 9.504 -8.662 -2.139 1.00 0.00 H new ATOM 0 HE3 MET A 38 8.164 -7.528 -1.851 1.00 0.00 H new ATOM 572 N LYS A 39 8.624 -2.674 -2.403 1.00 0.00 N ATOM 573 CA LYS A 39 7.676 -1.621 -1.952 1.00 0.00 C ATOM 574 C LYS A 39 6.282 -2.211 -1.725 1.00 0.00 C ATOM 575 O LYS A 39 5.902 -3.196 -2.325 1.00 0.00 O ATOM 576 CB LYS A 39 7.650 -0.595 -3.079 1.00 0.00 C ATOM 577 CG LYS A 39 7.671 0.799 -2.469 1.00 0.00 C ATOM 578 CD LYS A 39 8.486 1.737 -3.361 1.00 0.00 C ATOM 579 CE LYS A 39 9.929 1.234 -3.440 1.00 0.00 C ATOM 580 NZ LYS A 39 10.725 2.422 -3.859 1.00 0.00 N ATOM 0 H LYS A 39 8.350 -3.177 -3.247 1.00 0.00 H new ATOM 0 HA LYS A 39 7.983 -1.176 -1.006 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.509 -0.733 -3.736 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.757 -0.727 -3.690 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.654 1.175 -2.362 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.105 0.763 -1.470 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.049 1.780 -4.359 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.463 2.750 -2.959 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.267 0.851 -2.477 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.025 0.420 -4.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.728 2.158 -3.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.384 2.760 -4.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.619 3.178 -3.152 1.00 0.00 H new ATOM 594 N TRP A 40 5.518 -1.604 -0.861 1.00 0.00 N ATOM 595 CA TRP A 40 4.145 -2.110 -0.584 1.00 0.00 C ATOM 596 C TRP A 40 3.128 -1.014 -0.901 1.00 0.00 C ATOM 597 O TRP A 40 3.477 0.045 -1.383 1.00 0.00 O ATOM 598 CB TRP A 40 4.123 -2.437 0.913 1.00 0.00 C ATOM 599 CG TRP A 40 4.503 -1.223 1.693 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.769 -0.806 1.906 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.638 -0.266 2.373 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.743 0.349 2.651 1.00 0.00 N ATOM 603 CE2 TRP A 40 4.453 0.724 2.971 1.00 0.00 C ATOM 604 CE3 TRP A 40 2.240 -0.154 2.526 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.910 1.783 3.690 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.689 0.913 3.254 1.00 0.00 C ATOM 607 CH2 TRP A 40 2.523 1.881 3.834 1.00 0.00 C ATOM 0 H TRP A 40 5.787 -0.775 -0.332 1.00 0.00 H new ATOM 0 HA TRP A 40 3.895 -2.982 -1.187 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.130 -2.775 1.208 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.814 -3.252 1.128 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.660 -1.301 1.548 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.576 0.866 2.933 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.590 -0.893 2.081 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 4.556 2.526 4.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.618 0.989 3.368 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.094 2.701 4.391 1.00 0.00 H new ATOM 618 N CYS A 41 1.878 -1.253 -0.634 1.00 0.00 N ATOM 619 CA CYS A 41 0.852 -0.209 -0.923 1.00 0.00 C ATOM 620 C CYS A 41 -0.388 -0.428 -0.056 1.00 0.00 C ATOM 621 O CYS A 41 -0.734 -1.541 0.279 1.00 0.00 O ATOM 622 CB CYS A 41 0.512 -0.387 -2.402 1.00 0.00 C ATOM 623 SG CYS A 41 0.202 -2.137 -2.744 1.00 0.00 S ATOM 0 H CYS A 41 1.520 -2.119 -0.231 1.00 0.00 H new ATOM 0 HA CYS A 41 1.214 0.796 -0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.366 0.206 -2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.333 -0.024 -3.021 1.00 0.00 H new ATOM 628 N GLY A 42 -1.056 0.628 0.312 1.00 0.00 N ATOM 629 CA GLY A 42 -2.267 0.478 1.162 1.00 0.00 C ATOM 630 C GLY A 42 -3.399 -0.159 0.359 1.00 0.00 C ATOM 631 O GLY A 42 -3.539 0.053 -0.833 1.00 0.00 O ATOM 0 H GLY A 42 -0.816 1.587 0.061 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.036 -0.138 2.031 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.580 1.452 1.536 1.00 0.00 H new ATOM 635 N THR A 43 -4.215 -0.935 1.013 1.00 0.00 N ATOM 636 CA THR A 43 -5.353 -1.586 0.307 1.00 0.00 C ATOM 637 C THR A 43 -6.654 -0.839 0.617 1.00 0.00 C ATOM 638 O THR A 43 -7.714 -1.198 0.144 1.00 0.00 O ATOM 639 CB THR A 43 -5.396 -3.010 0.861 1.00 0.00 C ATOM 640 OG1 THR A 43 -5.706 -2.969 2.247 1.00 0.00 O ATOM 641 CG2 THR A 43 -4.033 -3.676 0.659 1.00 0.00 C ATOM 0 H THR A 43 -4.143 -1.147 2.008 1.00 0.00 H new ATOM 0 HA THR A 43 -5.235 -1.579 -0.777 1.00 0.00 H new ATOM 0 HB THR A 43 -6.160 -3.583 0.336 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.977 -3.378 2.758 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.062 -4.692 1.054 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.797 -3.707 -0.405 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.267 -3.105 1.184 1.00 0.00 H new ATOM 649 N THR A 44 -6.579 0.202 1.405 1.00 0.00 N ATOM 650 CA THR A 44 -7.811 0.976 1.740 1.00 0.00 C ATOM 651 C THR A 44 -7.662 2.428 1.287 1.00 0.00 C ATOM 652 O THR A 44 -6.685 2.805 0.672 1.00 0.00 O ATOM 653 CB THR A 44 -7.941 0.901 3.264 1.00 0.00 C ATOM 654 OG1 THR A 44 -8.828 1.908 3.725 1.00 0.00 O ATOM 655 CG2 THR A 44 -6.571 1.104 3.906 1.00 0.00 C ATOM 0 H THR A 44 -5.719 0.549 1.830 1.00 0.00 H new ATOM 0 HA THR A 44 -8.692 0.573 1.241 1.00 0.00 H new ATOM 0 HB THR A 44 -8.333 -0.078 3.538 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.285 1.596 4.534 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.666 1.050 4.991 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.889 0.326 3.562 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.178 2.081 3.624 1.00 0.00 H new ATOM 663 N GLN A 45 -8.632 3.240 1.588 1.00 0.00 N ATOM 664 CA GLN A 45 -8.568 4.675 1.176 1.00 0.00 C ATOM 665 C GLN A 45 -8.193 5.560 2.369 1.00 0.00 C ATOM 666 O GLN A 45 -8.230 6.772 2.289 1.00 0.00 O ATOM 667 CB GLN A 45 -9.978 5.005 0.686 1.00 0.00 C ATOM 668 CG GLN A 45 -9.953 5.250 -0.824 1.00 0.00 C ATOM 669 CD GLN A 45 -11.191 6.051 -1.232 1.00 0.00 C ATOM 670 OE1 GLN A 45 -11.799 6.709 -0.412 1.00 0.00 O ATOM 671 NE2 GLN A 45 -11.594 6.020 -2.473 1.00 0.00 N ATOM 0 H GLN A 45 -9.471 2.975 2.103 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.814 4.849 0.408 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.656 4.185 0.920 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.356 5.888 1.202 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -9.049 5.792 -1.100 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.930 4.299 -1.357 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -11.083 5.467 -3.161 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -12.420 6.549 -2.754 1.00 0.00 H new ATOM 680 N ASN A 46 -7.830 4.966 3.473 1.00 0.00 N ATOM 681 CA ASN A 46 -7.451 5.774 4.668 1.00 0.00 C ATOM 682 C ASN A 46 -6.622 4.918 5.632 1.00 0.00 C ATOM 683 O ASN A 46 -7.132 4.376 6.592 1.00 0.00 O ATOM 684 CB ASN A 46 -8.778 6.178 5.312 1.00 0.00 C ATOM 685 CG ASN A 46 -8.544 7.342 6.277 1.00 0.00 C ATOM 686 OD1 ASN A 46 -7.990 7.161 7.343 1.00 0.00 O ATOM 687 ND2 ASN A 46 -8.947 8.538 5.946 1.00 0.00 N ATOM 0 H ASN A 46 -7.779 3.955 3.600 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.847 6.644 4.409 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.494 6.468 4.543 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -9.208 5.330 5.845 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -8.797 9.321 6.582 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.412 8.690 5.051 1.00 0.00 H new ATOM 694 N TYR A 47 -5.351 4.787 5.373 1.00 0.00 N ATOM 695 CA TYR A 47 -4.484 3.958 6.261 1.00 0.00 C ATOM 696 C TYR A 47 -4.540 4.462 7.706 1.00 0.00 C ATOM 697 O TYR A 47 -4.561 3.688 8.641 1.00 0.00 O ATOM 698 CB TYR A 47 -3.074 4.129 5.698 1.00 0.00 C ATOM 699 CG TYR A 47 -2.201 3.008 6.198 1.00 0.00 C ATOM 700 CD1 TYR A 47 -2.025 2.821 7.573 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.579 2.148 5.288 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.224 1.777 8.040 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.779 1.099 5.752 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.599 0.913 7.131 1.00 0.00 C ATOM 705 OH TYR A 47 0.191 -0.122 7.592 1.00 0.00 O ATOM 0 H TYR A 47 -4.872 5.219 4.583 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.803 2.916 6.282 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.102 4.126 4.608 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.662 5.091 6.003 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.509 3.485 8.274 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.716 2.294 4.227 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.086 1.635 9.102 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.300 0.433 5.050 1.00 0.00 H new ATOM 0 HH TYR A 47 0.548 -0.626 6.831 1.00 0.00 H new ATOM 715 N ASP A 48 -4.549 5.748 7.900 1.00 0.00 N ATOM 716 CA ASP A 48 -4.586 6.286 9.289 1.00 0.00 C ATOM 717 C ASP A 48 -5.860 5.834 10.007 1.00 0.00 C ATOM 718 O ASP A 48 -5.916 5.788 11.220 1.00 0.00 O ATOM 719 CB ASP A 48 -4.580 7.806 9.123 1.00 0.00 C ATOM 720 CG ASP A 48 -3.275 8.378 9.680 1.00 0.00 C ATOM 721 OD1 ASP A 48 -2.366 7.602 9.924 1.00 0.00 O ATOM 722 OD2 ASP A 48 -3.207 9.585 9.854 1.00 0.00 O ATOM 0 H ASP A 48 -4.532 6.450 7.161 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.746 5.933 9.887 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.683 8.067 8.070 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.432 8.242 9.645 1.00 0.00 H new ATOM 727 N ALA A 49 -6.889 5.512 9.274 1.00 0.00 N ATOM 728 CA ALA A 49 -8.160 5.079 9.927 1.00 0.00 C ATOM 729 C ALA A 49 -8.461 3.606 9.624 1.00 0.00 C ATOM 730 O ALA A 49 -9.490 3.087 10.011 1.00 0.00 O ATOM 731 CB ALA A 49 -9.236 5.980 9.324 1.00 0.00 C ATOM 0 H ALA A 49 -6.907 5.529 8.254 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.108 5.164 11.012 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.205 5.726 9.753 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -9.004 7.022 9.544 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.268 5.836 8.244 1.00 0.00 H new ATOM 737 N ASP A 50 -7.583 2.926 8.940 1.00 0.00 N ATOM 738 CA ASP A 50 -7.840 1.489 8.625 1.00 0.00 C ATOM 739 C ASP A 50 -6.622 0.635 8.989 1.00 0.00 C ATOM 740 O ASP A 50 -6.738 -0.386 9.637 1.00 0.00 O ATOM 741 CB ASP A 50 -8.089 1.451 7.117 1.00 0.00 C ATOM 742 CG ASP A 50 -9.538 1.040 6.850 1.00 0.00 C ATOM 743 OD1 ASP A 50 -10.145 0.470 7.740 1.00 0.00 O ATOM 744 OD2 ASP A 50 -10.016 1.304 5.759 1.00 0.00 O ATOM 0 H ASP A 50 -6.702 3.299 8.586 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.684 1.091 9.189 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -7.891 2.430 6.680 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.406 0.746 6.642 1.00 0.00 H new ATOM 749 N GLN A 51 -5.453 1.046 8.577 1.00 0.00 N ATOM 750 CA GLN A 51 -4.220 0.264 8.895 1.00 0.00 C ATOM 751 C GLN A 51 -4.185 -1.031 8.079 1.00 0.00 C ATOM 752 O GLN A 51 -4.091 -2.117 8.617 1.00 0.00 O ATOM 753 CB GLN A 51 -4.305 -0.045 10.391 1.00 0.00 C ATOM 754 CG GLN A 51 -2.967 0.291 11.052 1.00 0.00 C ATOM 755 CD GLN A 51 -3.114 0.214 12.573 1.00 0.00 C ATOM 756 OE1 GLN A 51 -4.106 -0.275 13.075 1.00 0.00 O ATOM 757 NE2 GLN A 51 -2.162 0.683 13.333 1.00 0.00 N ATOM 0 H GLN A 51 -5.297 1.893 8.031 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.314 0.818 8.650 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.106 0.535 10.849 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.546 -1.097 10.544 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.198 -0.404 10.715 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -2.645 1.290 10.757 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.329 1.094 12.912 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.251 0.639 14.348 1.00 0.00 H new ATOM 766 N LYS A 52 -4.253 -0.923 6.780 1.00 0.00 N ATOM 767 CA LYS A 52 -4.215 -2.142 5.923 1.00 0.00 C ATOM 768 C LYS A 52 -3.264 -1.915 4.745 1.00 0.00 C ATOM 769 O LYS A 52 -3.430 -0.992 3.973 1.00 0.00 O ATOM 770 CB LYS A 52 -5.650 -2.324 5.426 1.00 0.00 C ATOM 771 CG LYS A 52 -5.941 -3.813 5.241 1.00 0.00 C ATOM 772 CD LYS A 52 -6.793 -4.316 6.408 1.00 0.00 C ATOM 773 CE LYS A 52 -8.275 -4.210 6.042 1.00 0.00 C ATOM 774 NZ LYS A 52 -8.922 -3.595 7.235 1.00 0.00 N ATOM 0 H LYS A 52 -4.333 -0.041 6.274 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.860 -3.020 6.462 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.351 -1.892 6.140 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.789 -1.796 4.483 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.463 -3.978 4.298 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.007 -4.373 5.191 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.538 -5.350 6.639 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.586 -3.729 7.303 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.419 -3.595 5.154 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.699 -5.190 5.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.942 -3.489 7.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.774 -4.205 8.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.503 -2.660 7.414 1.00 0.00 H new ATOM 788 N PHE A 53 -2.265 -2.742 4.602 1.00 0.00 N ATOM 789 CA PHE A 53 -1.308 -2.556 3.475 1.00 0.00 C ATOM 790 C PHE A 53 -1.248 -3.811 2.600 1.00 0.00 C ATOM 791 O PHE A 53 -1.953 -4.775 2.821 1.00 0.00 O ATOM 792 CB PHE A 53 0.048 -2.305 4.137 1.00 0.00 C ATOM 793 CG PHE A 53 0.547 -3.580 4.772 1.00 0.00 C ATOM 794 CD1 PHE A 53 0.068 -3.972 6.029 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.490 -4.371 4.106 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.532 -5.154 6.617 1.00 0.00 C ATOM 797 CE2 PHE A 53 1.955 -5.552 4.694 1.00 0.00 C ATOM 798 CZ PHE A 53 1.475 -5.944 5.950 1.00 0.00 C ATOM 0 H PHE A 53 -2.070 -3.535 5.214 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.607 -1.734 2.824 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.765 -1.951 3.396 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.044 -1.523 4.891 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.659 -3.362 6.544 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.859 -4.069 3.137 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.162 -5.457 7.586 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.684 -6.161 4.180 1.00 0.00 H new ATOM 0 HZ PHE A 53 1.833 -6.856 6.404 1.00 0.00 H new ATOM 808 N GLY A 54 -0.403 -3.793 1.610 1.00 0.00 N ATOM 809 CA GLY A 54 -0.268 -4.964 0.702 1.00 0.00 C ATOM 810 C GLY A 54 1.103 -4.890 0.033 1.00 0.00 C ATOM 811 O GLY A 54 2.023 -4.311 0.565 1.00 0.00 O ATOM 0 H GLY A 54 0.208 -3.007 1.388 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.368 -5.894 1.262 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.059 -4.957 -0.048 1.00 0.00 H new ATOM 815 N PHE A 55 1.257 -5.460 -1.126 1.00 0.00 N ATOM 816 CA PHE A 55 2.586 -5.396 -1.797 1.00 0.00 C ATOM 817 C PHE A 55 2.462 -4.748 -3.175 1.00 0.00 C ATOM 818 O PHE A 55 1.378 -4.543 -3.683 1.00 0.00 O ATOM 819 CB PHE A 55 3.039 -6.850 -1.914 1.00 0.00 C ATOM 820 CG PHE A 55 3.080 -7.465 -0.537 1.00 0.00 C ATOM 821 CD1 PHE A 55 3.960 -6.962 0.429 1.00 0.00 C ATOM 822 CD2 PHE A 55 2.233 -8.535 -0.223 1.00 0.00 C ATOM 823 CE1 PHE A 55 3.993 -7.529 1.708 1.00 0.00 C ATOM 824 CE2 PHE A 55 2.268 -9.102 1.056 1.00 0.00 C ATOM 825 CZ PHE A 55 3.147 -8.599 2.022 1.00 0.00 C ATOM 0 H PHE A 55 0.530 -5.963 -1.635 1.00 0.00 H new ATOM 0 HA PHE A 55 3.301 -4.792 -1.238 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.355 -7.407 -2.555 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.024 -6.901 -2.378 1.00 0.00 H new ATOM 0 HD1 PHE A 55 4.613 -6.137 0.187 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.553 -8.922 -0.967 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.672 -7.141 2.453 1.00 0.00 H new ATOM 0 HE2 PHE A 55 1.616 -9.928 1.298 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.173 -9.036 3.009 1.00 0.00 H new ATOM 835 N CYS A 56 3.570 -4.412 -3.779 1.00 0.00 N ATOM 836 CA CYS A 56 3.515 -3.766 -5.120 1.00 0.00 C ATOM 837 C CYS A 56 4.339 -4.548 -6.156 1.00 0.00 C ATOM 838 O CYS A 56 5.128 -3.966 -6.873 1.00 0.00 O ATOM 839 CB CYS A 56 4.118 -2.378 -4.895 1.00 0.00 C ATOM 840 SG CYS A 56 4.097 -1.445 -6.445 1.00 0.00 S ATOM 0 H CYS A 56 4.507 -4.557 -3.403 1.00 0.00 H new ATOM 0 HA CYS A 56 2.499 -3.729 -5.513 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.552 -1.845 -4.131 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.140 -2.470 -4.529 1.00 0.00 H new ATOM 845 N PRO A 57 4.122 -5.843 -6.221 1.00 0.00 N ATOM 846 CA PRO A 57 4.852 -6.684 -7.199 1.00 0.00 C ATOM 847 C PRO A 57 4.571 -6.200 -8.625 1.00 0.00 C ATOM 848 O PRO A 57 3.672 -6.682 -9.285 1.00 0.00 O ATOM 849 CB PRO A 57 4.248 -8.071 -6.971 1.00 0.00 C ATOM 850 CG PRO A 57 3.178 -7.969 -5.866 1.00 0.00 C ATOM 851 CD PRO A 57 3.156 -6.531 -5.331 1.00 0.00 C ATOM 0 HA PRO A 57 5.935 -6.661 -7.076 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.804 -8.446 -7.893 1.00 0.00 H new ATOM 0 HB3 PRO A 57 5.025 -8.778 -6.681 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.199 -8.239 -6.262 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.400 -8.668 -5.060 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.161 -6.090 -5.394 1.00 0.00 H new ATOM 0 HD3 PRO A 57 3.461 -6.482 -4.286 1.00 0.00 H new