USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 274 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 4 THR OG1 : rot -36:sc= 0.518 USER MOD Single : A 6 SER OG : rot 150:sc= -1.24 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -1.81 K(o=-1.8,f=-4.9!) USER MOD Single : A 11 LYS NZ :NH3+ 153:sc= -0.0965 (180deg=-0.698) USER MOD Single : A 12 GLN : amide:sc= -1.07 K(o=-1.1,f=-2.4!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HE2:sc= -8.76! C(o=-8.8!,f=-9.2!) USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.174) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 130:sc= -0.0891 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0443 K(o=-0.044,f=-3.3!) USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 0.186 (180deg=0.183) USER MOD Single : A 29 MET CE :methyl -120:sc= -0.112 (180deg=-0.73) USER MOD Single : A 30 ASN : amide:sc= -3.98! C(o=-4!,f=-6.4!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 3.074 -3.457 -9.147 1.00 0.00 N ATOM 2 CA THR A 4 3.776 -3.181 -7.861 1.00 0.00 C ATOM 3 C THR A 4 4.367 -1.772 -7.895 1.00 0.00 C ATOM 4 O THR A 4 4.642 -1.227 -8.946 1.00 0.00 O ATOM 5 CB THR A 4 4.900 -4.200 -7.665 1.00 0.00 C ATOM 6 OG1 THR A 4 5.516 -4.467 -8.916 1.00 0.00 O ATOM 7 CG2 THR A 4 4.324 -5.493 -7.089 1.00 0.00 C ATOM 0 HA THR A 4 3.067 -3.258 -7.037 1.00 0.00 H new ATOM 0 HB THR A 4 5.641 -3.798 -6.974 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.838 -4.453 -9.624 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.126 -6.218 -6.950 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.852 -5.285 -6.129 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.583 -5.899 -7.777 1.00 0.00 H new ATOM 17 N ILE A 5 4.566 -1.176 -6.752 1.00 0.00 N ATOM 18 CA ILE A 5 5.138 0.200 -6.717 1.00 0.00 C ATOM 19 C ILE A 5 6.256 0.260 -5.677 1.00 0.00 C ATOM 20 O ILE A 5 6.345 -0.570 -4.794 1.00 0.00 O ATOM 21 CB ILE A 5 4.057 1.220 -6.332 1.00 0.00 C ATOM 22 CG1 ILE A 5 2.658 0.661 -6.615 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.259 2.497 -7.144 1.00 0.00 C ATOM 24 CD1 ILE A 5 1.626 1.443 -5.798 1.00 0.00 C ATOM 0 H ILE A 5 4.357 -1.582 -5.840 1.00 0.00 H new ATOM 0 HA ILE A 5 5.526 0.439 -7.707 1.00 0.00 H new ATOM 0 HB ILE A 5 4.141 1.432 -5.266 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.431 0.738 -7.678 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.617 -0.397 -6.356 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.494 3.225 -6.874 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.245 2.911 -6.931 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.183 2.268 -8.207 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.630 1.048 -5.997 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.851 1.343 -4.736 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.662 2.496 -6.079 1.00 0.00 H new ATOM 36 N SER A 6 7.101 1.249 -5.764 1.00 0.00 N ATOM 37 CA SER A 6 8.201 1.379 -4.771 1.00 0.00 C ATOM 38 C SER A 6 7.785 2.396 -3.713 1.00 0.00 C ATOM 39 O SER A 6 7.940 3.589 -3.884 1.00 0.00 O ATOM 40 CB SER A 6 9.471 1.857 -5.468 1.00 0.00 C ATOM 41 OG SER A 6 10.564 1.772 -4.563 1.00 0.00 O ATOM 0 H SER A 6 7.076 1.974 -6.481 1.00 0.00 H new ATOM 0 HA SER A 6 8.395 0.413 -4.305 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.666 1.248 -6.351 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.347 2.884 -5.811 1.00 0.00 H new ATOM 0 HG SER A 6 11.390 1.602 -5.062 1.00 0.00 H new ATOM 47 N CYS A 7 7.244 1.930 -2.627 1.00 0.00 N ATOM 48 CA CYS A 7 6.792 2.859 -1.553 1.00 0.00 C ATOM 49 C CYS A 7 7.892 3.029 -0.504 1.00 0.00 C ATOM 50 O CYS A 7 8.545 2.083 -0.112 1.00 0.00 O ATOM 51 CB CYS A 7 5.544 2.282 -0.880 1.00 0.00 C ATOM 52 SG CYS A 7 5.863 0.569 -0.388 1.00 0.00 S ATOM 0 H CYS A 7 7.093 0.940 -2.433 1.00 0.00 H new ATOM 0 HA CYS A 7 6.566 3.829 -1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.279 2.879 -0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.696 2.324 -1.564 1.00 0.00 H new ATOM 57 N THR A 8 8.090 4.231 -0.036 1.00 0.00 N ATOM 58 CA THR A 8 9.132 4.472 1.001 1.00 0.00 C ATOM 59 C THR A 8 8.453 4.598 2.369 1.00 0.00 C ATOM 60 O THR A 8 9.087 4.882 3.366 1.00 0.00 O ATOM 61 CB THR A 8 9.884 5.766 0.679 1.00 0.00 C ATOM 62 OG1 THR A 8 8.978 6.859 0.717 1.00 0.00 O ATOM 63 CG2 THR A 8 10.505 5.662 -0.715 1.00 0.00 C ATOM 0 H THR A 8 7.572 5.060 -0.329 1.00 0.00 H new ATOM 0 HA THR A 8 9.838 3.642 1.016 1.00 0.00 H new ATOM 0 HB THR A 8 10.673 5.923 1.415 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.458 7.689 0.513 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.040 6.583 -0.944 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.199 4.822 -0.742 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.718 5.506 -1.453 1.00 0.00 H new ATOM 71 N ASN A 9 7.164 4.387 2.421 1.00 0.00 N ATOM 72 CA ASN A 9 6.432 4.489 3.715 1.00 0.00 C ATOM 73 C ASN A 9 4.960 4.128 3.486 1.00 0.00 C ATOM 74 O ASN A 9 4.518 4.030 2.358 1.00 0.00 O ATOM 75 CB ASN A 9 6.530 5.920 4.251 1.00 0.00 C ATOM 76 CG ASN A 9 7.557 5.972 5.383 1.00 0.00 C ATOM 77 OD1 ASN A 9 7.858 4.966 5.993 1.00 0.00 O ATOM 78 ND2 ASN A 9 8.112 7.113 5.691 1.00 0.00 N ATOM 0 H ASN A 9 6.585 4.147 1.617 1.00 0.00 H new ATOM 0 HA ASN A 9 6.872 3.804 4.440 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.821 6.600 3.451 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.557 6.251 4.613 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.798 7.159 6.444 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.859 7.958 5.179 1.00 0.00 H new ATOM 85 N PRO A 10 4.245 3.939 4.565 1.00 0.00 N ATOM 86 CA PRO A 10 2.817 3.584 4.517 1.00 0.00 C ATOM 87 C PRO A 10 1.965 4.820 4.220 1.00 0.00 C ATOM 88 O PRO A 10 0.913 4.733 3.620 1.00 0.00 O ATOM 89 CB PRO A 10 2.530 3.059 5.925 1.00 0.00 C ATOM 90 CG PRO A 10 3.617 3.662 6.844 1.00 0.00 C ATOM 91 CD PRO A 10 4.793 4.062 5.932 1.00 0.00 C ATOM 0 HA PRO A 10 2.585 2.859 3.737 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.534 3.355 6.255 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.562 1.970 5.948 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.232 4.528 7.382 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.937 2.937 7.593 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.129 5.078 6.137 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.652 3.407 6.078 1.00 0.00 H new ATOM 99 N LYS A 11 2.408 5.970 4.645 1.00 0.00 N ATOM 100 CA LYS A 11 1.623 7.213 4.398 1.00 0.00 C ATOM 101 C LYS A 11 1.381 7.385 2.896 1.00 0.00 C ATOM 102 O LYS A 11 0.512 8.126 2.478 1.00 0.00 O ATOM 103 CB LYS A 11 2.396 8.419 4.934 1.00 0.00 C ATOM 104 CG LYS A 11 2.548 8.292 6.451 1.00 0.00 C ATOM 105 CD LYS A 11 3.664 9.218 6.932 1.00 0.00 C ATOM 106 CE LYS A 11 4.190 8.724 8.281 1.00 0.00 C ATOM 107 NZ LYS A 11 4.917 7.437 8.087 1.00 0.00 N ATOM 0 H LYS A 11 3.282 6.104 5.154 1.00 0.00 H new ATOM 0 HA LYS A 11 0.663 7.139 4.909 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.377 8.475 4.463 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.870 9.341 4.686 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.610 8.549 6.944 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.776 7.260 6.719 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.472 9.242 6.201 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.290 10.237 7.027 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.855 9.468 8.719 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.363 8.586 8.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.634 7.327 8.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.243 6.647 8.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.382 7.438 7.157 1.00 0.00 H new ATOM 121 N GLN A 12 2.137 6.707 2.079 1.00 0.00 N ATOM 122 CA GLN A 12 1.943 6.834 0.608 1.00 0.00 C ATOM 123 C GLN A 12 1.039 5.701 0.118 1.00 0.00 C ATOM 124 O GLN A 12 0.201 5.884 -0.749 1.00 0.00 O ATOM 125 CB GLN A 12 3.301 6.754 -0.094 1.00 0.00 C ATOM 126 CG GLN A 12 4.105 8.019 0.214 1.00 0.00 C ATOM 127 CD GLN A 12 3.243 9.252 -0.068 1.00 0.00 C ATOM 128 OE1 GLN A 12 2.406 9.235 -0.948 1.00 0.00 O ATOM 129 NE2 GLN A 12 3.413 10.330 0.650 1.00 0.00 N ATOM 0 H GLN A 12 2.881 6.071 2.366 1.00 0.00 H new ATOM 0 HA GLN A 12 1.477 7.793 0.380 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.846 5.872 0.243 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.161 6.651 -1.170 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.424 8.015 1.256 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.008 8.046 -0.396 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.116 10.345 1.389 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.843 11.157 0.471 1.00 0.00 H new ATOM 138 N CYS A 13 1.191 4.532 0.677 1.00 0.00 N ATOM 139 CA CYS A 13 0.335 3.389 0.257 1.00 0.00 C ATOM 140 C CYS A 13 -1.041 3.534 0.909 1.00 0.00 C ATOM 141 O CYS A 13 -1.968 2.814 0.594 1.00 0.00 O ATOM 142 CB CYS A 13 0.977 2.076 0.707 1.00 0.00 C ATOM 143 SG CYS A 13 1.727 1.252 -0.718 1.00 0.00 S ATOM 0 H CYS A 13 1.871 4.320 1.407 1.00 0.00 H new ATOM 0 HA CYS A 13 0.232 3.385 -0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.733 2.270 1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.227 1.429 1.161 1.00 0.00 H new ATOM 148 N TYR A 14 -1.182 4.463 1.816 1.00 0.00 N ATOM 149 CA TYR A 14 -2.486 4.657 2.485 1.00 0.00 C ATOM 150 C TYR A 14 -3.505 5.156 1.455 1.00 0.00 C ATOM 151 O TYR A 14 -4.528 4.534 1.256 1.00 0.00 O ATOM 152 CB TYR A 14 -2.309 5.664 3.619 1.00 0.00 C ATOM 153 CG TYR A 14 -2.040 4.923 4.905 1.00 0.00 C ATOM 154 CD1 TYR A 14 -1.192 3.808 4.899 1.00 0.00 C ATOM 155 CD2 TYR A 14 -2.627 5.349 6.102 1.00 0.00 C ATOM 156 CE1 TYR A 14 -0.931 3.120 6.088 1.00 0.00 C ATOM 157 CE2 TYR A 14 -2.365 4.660 7.293 1.00 0.00 C ATOM 158 CZ TYR A 14 -1.517 3.546 7.285 1.00 0.00 C ATOM 159 OH TYR A 14 -1.260 2.867 8.458 1.00 0.00 O ATOM 0 H TYR A 14 -0.442 5.096 2.119 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.852 3.720 2.904 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.483 6.340 3.395 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.204 6.277 3.719 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.739 3.479 3.975 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.281 6.208 6.107 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.277 2.260 6.082 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.817 4.988 8.217 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.744 3.294 9.196 1.00 0.00 H new ATOM 169 N PRO A 15 -3.184 6.244 0.798 1.00 0.00 N ATOM 170 CA PRO A 15 -4.050 6.810 -0.247 1.00 0.00 C ATOM 171 C PRO A 15 -4.020 5.955 -1.521 1.00 0.00 C ATOM 172 O PRO A 15 -5.046 5.681 -2.111 1.00 0.00 O ATOM 173 CB PRO A 15 -3.477 8.209 -0.483 1.00 0.00 C ATOM 174 CG PRO A 15 -2.033 8.208 0.069 1.00 0.00 C ATOM 175 CD PRO A 15 -1.938 7.008 1.033 1.00 0.00 C ATOM 0 HA PRO A 15 -5.100 6.840 0.045 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.483 8.454 -1.545 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.082 8.963 0.021 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.308 8.115 -0.740 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.815 9.141 0.588 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.056 6.402 0.826 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.863 7.337 2.070 1.00 0.00 H new ATOM 183 N HIS A 16 -2.866 5.525 -1.950 1.00 0.00 N ATOM 184 CA HIS A 16 -2.804 4.685 -3.179 1.00 0.00 C ATOM 185 C HIS A 16 -3.751 3.496 -3.013 1.00 0.00 C ATOM 186 O HIS A 16 -4.415 3.081 -3.942 1.00 0.00 O ATOM 187 CB HIS A 16 -1.378 4.168 -3.390 1.00 0.00 C ATOM 188 CG HIS A 16 -1.382 3.128 -4.477 1.00 0.00 C ATOM 189 ND1 HIS A 16 -1.992 3.344 -5.703 1.00 0.00 N ATOM 190 CD2 HIS A 16 -0.857 1.862 -4.538 1.00 0.00 C ATOM 191 CE1 HIS A 16 -1.821 2.233 -6.442 1.00 0.00 C ATOM 192 NE2 HIS A 16 -1.136 1.297 -5.779 1.00 0.00 N ATOM 0 H HIS A 16 -1.968 5.717 -1.506 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.097 5.283 -4.042 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.717 4.991 -3.661 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.993 3.741 -2.464 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -2.481 4.191 -5.992 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.310 1.377 -3.743 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.192 2.112 -7.449 1.00 0.00 H new ATOM 200 N CYS A 17 -3.816 2.946 -1.831 1.00 0.00 N ATOM 201 CA CYS A 17 -4.716 1.784 -1.595 1.00 0.00 C ATOM 202 C CYS A 17 -6.173 2.251 -1.610 1.00 0.00 C ATOM 203 O CYS A 17 -7.028 1.611 -2.182 1.00 0.00 O ATOM 204 CB CYS A 17 -4.398 1.156 -0.238 1.00 0.00 C ATOM 205 SG CYS A 17 -2.800 0.311 -0.326 1.00 0.00 S ATOM 0 H CYS A 17 -3.283 3.253 -1.017 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.563 1.045 -2.382 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.373 1.925 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.180 0.450 0.041 1.00 0.00 H new ATOM 210 N LYS A 18 -6.466 3.360 -0.987 1.00 0.00 N ATOM 211 CA LYS A 18 -7.873 3.851 -0.978 1.00 0.00 C ATOM 212 C LYS A 18 -8.366 3.989 -2.420 1.00 0.00 C ATOM 213 O LYS A 18 -9.552 4.040 -2.680 1.00 0.00 O ATOM 214 CB LYS A 18 -7.937 5.213 -0.280 1.00 0.00 C ATOM 215 CG LYS A 18 -9.289 5.873 -0.566 1.00 0.00 C ATOM 216 CD LYS A 18 -9.368 7.217 0.161 1.00 0.00 C ATOM 217 CE LYS A 18 -10.664 7.933 -0.227 1.00 0.00 C ATOM 218 NZ LYS A 18 -11.827 7.199 0.346 1.00 0.00 N ATOM 0 H LYS A 18 -5.796 3.944 -0.487 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.505 3.143 -0.441 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.801 5.089 0.794 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.127 5.852 -0.632 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.413 6.021 -1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.099 5.222 -0.238 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.335 7.061 1.239 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.508 7.834 -0.099 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.650 8.959 0.142 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.752 7.986 -1.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.680 7.790 0.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.974 6.315 -0.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.640 6.978 1.345 1.00 0.00 H new ATOM 232 N LYS A 19 -7.461 4.052 -3.359 1.00 0.00 N ATOM 233 CA LYS A 19 -7.870 4.192 -4.788 1.00 0.00 C ATOM 234 C LYS A 19 -8.053 2.802 -5.405 1.00 0.00 C ATOM 235 O LYS A 19 -8.847 2.612 -6.305 1.00 0.00 O ATOM 236 CB LYS A 19 -6.790 4.955 -5.571 1.00 0.00 C ATOM 237 CG LYS A 19 -5.886 5.728 -4.606 1.00 0.00 C ATOM 238 CD LYS A 19 -5.252 6.914 -5.333 1.00 0.00 C ATOM 239 CE LYS A 19 -4.385 7.708 -4.354 1.00 0.00 C ATOM 240 NZ LYS A 19 -3.904 8.956 -5.014 1.00 0.00 N ATOM 0 H LYS A 19 -6.454 4.013 -3.199 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.808 4.744 -4.837 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.194 4.256 -6.159 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.258 5.644 -6.274 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.465 6.080 -3.752 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.109 5.071 -4.215 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.647 6.561 -6.168 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.028 7.555 -5.751 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.959 7.954 -3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.537 7.105 -4.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.315 9.496 -4.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.342 8.710 -5.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.720 9.534 -5.301 1.00 0.00 H new ATOM 254 N GLU A 20 -7.319 1.832 -4.932 1.00 0.00 N ATOM 255 CA GLU A 20 -7.443 0.458 -5.491 1.00 0.00 C ATOM 256 C GLU A 20 -8.733 -0.195 -4.990 1.00 0.00 C ATOM 257 O GLU A 20 -9.459 -0.815 -5.741 1.00 0.00 O ATOM 258 CB GLU A 20 -6.246 -0.383 -5.044 1.00 0.00 C ATOM 259 CG GLU A 20 -5.252 -0.516 -6.200 1.00 0.00 C ATOM 260 CD GLU A 20 -5.817 -1.471 -7.253 1.00 0.00 C ATOM 261 OE1 GLU A 20 -6.959 -1.288 -7.639 1.00 0.00 O ATOM 262 OE2 GLU A 20 -5.096 -2.369 -7.656 1.00 0.00 O ATOM 0 H GLU A 20 -6.637 1.933 -4.180 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.468 0.516 -6.579 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.761 0.083 -4.186 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.581 -1.370 -4.724 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.062 0.461 -6.644 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.297 -0.889 -5.831 1.00 0.00 H new ATOM 269 N THR A 21 -9.020 -0.060 -3.726 1.00 0.00 N ATOM 270 CA THR A 21 -10.259 -0.673 -3.169 1.00 0.00 C ATOM 271 C THR A 21 -11.073 0.395 -2.434 1.00 0.00 C ATOM 272 O THR A 21 -12.254 0.555 -2.666 1.00 0.00 O ATOM 273 CB THR A 21 -9.891 -1.802 -2.197 1.00 0.00 C ATOM 274 OG1 THR A 21 -11.057 -2.221 -1.504 1.00 0.00 O ATOM 275 CG2 THR A 21 -8.847 -1.316 -1.185 1.00 0.00 C ATOM 0 H THR A 21 -8.449 0.450 -3.052 1.00 0.00 H new ATOM 0 HA THR A 21 -10.854 -1.084 -3.985 1.00 0.00 H new ATOM 0 HB THR A 21 -9.473 -2.635 -2.763 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.135 -3.197 -1.554 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.596 -2.128 -0.502 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.949 -0.996 -1.714 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.252 -0.478 -0.618 1.00 0.00 H new ATOM 283 N GLY A 22 -10.454 1.126 -1.548 1.00 0.00 N ATOM 284 CA GLY A 22 -11.193 2.176 -0.805 1.00 0.00 C ATOM 285 C GLY A 22 -10.611 2.319 0.601 1.00 0.00 C ATOM 286 O GLY A 22 -10.676 3.369 1.207 1.00 0.00 O ATOM 0 H GLY A 22 -9.466 1.038 -1.309 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.126 3.126 -1.335 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.250 1.918 -0.747 1.00 0.00 H new ATOM 290 N TYR A 23 -10.045 1.268 1.128 1.00 0.00 N ATOM 291 CA TYR A 23 -9.463 1.343 2.497 1.00 0.00 C ATOM 292 C TYR A 23 -8.000 1.794 2.409 1.00 0.00 C ATOM 293 O TYR A 23 -7.273 1.365 1.536 1.00 0.00 O ATOM 294 CB TYR A 23 -9.534 -0.036 3.155 1.00 0.00 C ATOM 295 CG TYR A 23 -10.976 -0.373 3.447 1.00 0.00 C ATOM 296 CD1 TYR A 23 -11.869 -0.601 2.393 1.00 0.00 C ATOM 297 CD2 TYR A 23 -11.422 -0.454 4.771 1.00 0.00 C ATOM 298 CE1 TYR A 23 -13.208 -0.908 2.664 1.00 0.00 C ATOM 299 CE2 TYR A 23 -12.760 -0.761 5.042 1.00 0.00 C ATOM 300 CZ TYR A 23 -13.654 -0.988 3.989 1.00 0.00 C ATOM 301 OH TYR A 23 -14.974 -1.290 4.256 1.00 0.00 O ATOM 0 H TYR A 23 -9.961 0.361 0.669 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.027 2.061 3.093 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.098 -0.789 2.498 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.953 -0.043 4.077 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.525 -0.540 1.371 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.733 -0.279 5.584 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.897 -1.083 1.851 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -13.103 -0.823 6.064 1.00 0.00 H new ATOM 0 HH TYR A 23 -15.116 -1.307 5.225 1.00 0.00 H new ATOM 311 N PRO A 24 -7.613 2.654 3.320 1.00 0.00 N ATOM 312 CA PRO A 24 -6.242 3.188 3.372 1.00 0.00 C ATOM 313 C PRO A 24 -5.292 2.177 4.021 1.00 0.00 C ATOM 314 O PRO A 24 -4.104 2.178 3.767 1.00 0.00 O ATOM 315 CB PRO A 24 -6.379 4.442 4.241 1.00 0.00 C ATOM 316 CG PRO A 24 -7.658 4.248 5.091 1.00 0.00 C ATOM 317 CD PRO A 24 -8.503 3.175 4.379 1.00 0.00 C ATOM 0 HA PRO A 24 -5.829 3.399 2.386 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.505 4.570 4.879 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.456 5.336 3.623 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.406 3.933 6.104 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.212 5.183 5.176 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.807 2.386 5.067 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.415 3.600 3.959 1.00 0.00 H new ATOM 325 N ASN A 25 -5.803 1.318 4.860 1.00 0.00 N ATOM 326 CA ASN A 25 -4.923 0.314 5.522 1.00 0.00 C ATOM 327 C ASN A 25 -4.049 -0.370 4.470 1.00 0.00 C ATOM 328 O ASN A 25 -4.518 -0.770 3.423 1.00 0.00 O ATOM 329 CB ASN A 25 -5.782 -0.735 6.231 1.00 0.00 C ATOM 330 CG ASN A 25 -5.018 -1.288 7.435 1.00 0.00 C ATOM 331 OD1 ASN A 25 -3.816 -1.136 7.527 1.00 0.00 O ATOM 332 ND2 ASN A 25 -5.668 -1.927 8.368 1.00 0.00 N ATOM 0 H ASN A 25 -6.789 1.268 5.115 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.289 0.816 6.253 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.723 -0.291 6.556 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.031 -1.542 5.543 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.167 -2.299 9.175 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.677 -2.055 8.291 1.00 0.00 H new ATOM 339 N ALA A 26 -2.781 -0.507 4.739 1.00 0.00 N ATOM 340 CA ALA A 26 -1.877 -1.162 3.753 1.00 0.00 C ATOM 341 C ALA A 26 -0.443 -1.148 4.286 1.00 0.00 C ATOM 342 O ALA A 26 -0.020 -0.205 4.927 1.00 0.00 O ATOM 343 CB ALA A 26 -1.933 -0.402 2.428 1.00 0.00 C ATOM 0 H ALA A 26 -2.331 -0.194 5.599 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.197 -2.192 3.597 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.272 -0.881 1.706 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.954 -0.411 2.046 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.613 0.628 2.586 1.00 0.00 H new ATOM 349 N LYS A 27 0.308 -2.183 4.029 1.00 0.00 N ATOM 350 CA LYS A 27 1.711 -2.224 4.525 1.00 0.00 C ATOM 351 C LYS A 27 2.678 -2.123 3.345 1.00 0.00 C ATOM 352 O LYS A 27 2.279 -2.050 2.200 1.00 0.00 O ATOM 353 CB LYS A 27 1.952 -3.544 5.254 1.00 0.00 C ATOM 354 CG LYS A 27 1.787 -3.335 6.759 1.00 0.00 C ATOM 355 CD LYS A 27 0.429 -2.693 7.045 1.00 0.00 C ATOM 356 CE LYS A 27 -0.681 -3.716 6.796 1.00 0.00 C ATOM 357 NZ LYS A 27 -0.875 -4.544 8.020 1.00 0.00 N ATOM 0 H LYS A 27 0.011 -3.001 3.497 1.00 0.00 H new ATOM 0 HA LYS A 27 1.876 -1.388 5.205 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.249 -4.299 4.902 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.954 -3.914 5.036 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.865 -4.290 7.279 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.587 -2.699 7.137 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.390 -2.342 8.076 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.285 -1.821 6.406 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.609 -3.206 6.538 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.421 -4.353 5.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.663 -5.206 7.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.006 -5.080 8.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.091 -3.925 8.827 1.00 0.00 H new ATOM 371 N CYS A 28 3.951 -2.129 3.622 1.00 0.00 N ATOM 372 CA CYS A 28 4.959 -2.044 2.531 1.00 0.00 C ATOM 373 C CYS A 28 6.155 -2.922 2.903 1.00 0.00 C ATOM 374 O CYS A 28 7.026 -2.516 3.647 1.00 0.00 O ATOM 375 CB CYS A 28 5.415 -0.591 2.369 1.00 0.00 C ATOM 376 SG CYS A 28 4.478 0.192 1.034 1.00 0.00 S ATOM 0 H CYS A 28 4.339 -2.190 4.564 1.00 0.00 H new ATOM 0 HA CYS A 28 4.525 -2.387 1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.265 -0.046 3.301 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.482 -0.556 2.148 1.00 0.00 H new ATOM 381 N MET A 29 6.196 -4.131 2.412 1.00 0.00 N ATOM 382 CA MET A 29 7.327 -5.035 2.764 1.00 0.00 C ATOM 383 C MET A 29 8.302 -5.158 1.590 1.00 0.00 C ATOM 384 O MET A 29 7.954 -5.627 0.526 1.00 0.00 O ATOM 385 CB MET A 29 6.780 -6.420 3.110 1.00 0.00 C ATOM 386 CG MET A 29 6.150 -6.386 4.503 1.00 0.00 C ATOM 387 SD MET A 29 6.001 -8.073 5.142 1.00 0.00 S ATOM 388 CE MET A 29 7.749 -8.325 5.535 1.00 0.00 C ATOM 0 H MET A 29 5.498 -4.530 1.785 1.00 0.00 H new ATOM 0 HA MET A 29 7.856 -4.617 3.620 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.039 -6.725 2.371 1.00 0.00 H new ATOM 0 HB3 MET A 29 7.582 -7.157 3.080 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.761 -5.784 5.175 1.00 0.00 H new ATOM 0 HG3 MET A 29 5.168 -5.915 4.458 1.00 0.00 H new ATOM 0 HE1 MET A 29 8.132 -9.171 4.964 1.00 0.00 H new ATOM 0 HE2 MET A 29 8.313 -7.429 5.277 1.00 0.00 H new ATOM 0 HE3 MET A 29 7.857 -8.527 6.601 1.00 0.00 H new ATOM 398 N ASN A 30 9.528 -4.756 1.795 1.00 0.00 N ATOM 399 CA ASN A 30 10.560 -4.856 0.720 1.00 0.00 C ATOM 400 C ASN A 30 9.949 -4.556 -0.652 1.00 0.00 C ATOM 401 O ASN A 30 9.814 -5.432 -1.483 1.00 0.00 O ATOM 402 CB ASN A 30 11.143 -6.272 0.715 1.00 0.00 C ATOM 403 CG ASN A 30 10.026 -7.285 0.970 1.00 0.00 C ATOM 404 OD1 ASN A 30 9.646 -7.514 2.101 1.00 0.00 O ATOM 405 ND2 ASN A 30 9.477 -7.905 -0.039 1.00 0.00 N ATOM 0 H ASN A 30 9.863 -4.358 2.672 1.00 0.00 H new ATOM 0 HA ASN A 30 11.344 -4.125 0.918 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.622 -6.476 -0.243 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.912 -6.363 1.482 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.730 -8.581 0.123 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.795 -7.714 -0.989 1.00 0.00 H new ATOM 412 N ARG A 31 9.596 -3.327 -0.907 1.00 0.00 N ATOM 413 CA ARG A 31 9.018 -2.981 -2.237 1.00 0.00 C ATOM 414 C ARG A 31 7.804 -3.866 -2.524 1.00 0.00 C ATOM 415 O ARG A 31 7.589 -4.294 -3.640 1.00 0.00 O ATOM 416 CB ARG A 31 10.074 -3.214 -3.319 1.00 0.00 C ATOM 417 CG ARG A 31 10.327 -1.914 -4.084 1.00 0.00 C ATOM 418 CD ARG A 31 11.372 -1.081 -3.341 1.00 0.00 C ATOM 419 NE ARG A 31 12.701 -1.748 -3.438 1.00 0.00 N ATOM 420 CZ ARG A 31 13.768 -1.140 -2.998 1.00 0.00 C ATOM 421 NH1 ARG A 31 13.663 -0.227 -2.072 1.00 0.00 N ATOM 422 NH2 ARG A 31 14.940 -1.445 -3.482 1.00 0.00 N ATOM 0 H ARG A 31 9.682 -2.548 -0.254 1.00 0.00 H new ATOM 0 HA ARG A 31 8.709 -1.936 -2.234 1.00 0.00 H new ATOM 0 HB2 ARG A 31 11.001 -3.566 -2.866 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.739 -3.992 -4.006 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.673 -2.135 -5.094 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.399 -1.350 -4.181 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.424 -0.079 -3.768 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.086 -0.968 -2.295 1.00 0.00 H new ATOM 0 HE ARG A 31 12.776 -2.679 -3.848 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.747 0.011 -1.692 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.497 0.249 -1.728 1.00 0.00 H new ATOM 0 HH21 ARG A 31 15.023 -2.159 -4.205 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.774 -0.969 -3.137 1.00 0.00 H new ATOM 436 N LYS A 32 7.006 -4.147 -1.531 1.00 0.00 N ATOM 437 CA LYS A 32 5.811 -5.005 -1.765 1.00 0.00 C ATOM 438 C LYS A 32 4.621 -4.456 -0.980 1.00 0.00 C ATOM 439 O LYS A 32 4.230 -4.995 0.036 1.00 0.00 O ATOM 440 CB LYS A 32 6.108 -6.435 -1.312 1.00 0.00 C ATOM 441 CG LYS A 32 5.585 -7.417 -2.362 1.00 0.00 C ATOM 442 CD LYS A 32 4.873 -8.578 -1.666 1.00 0.00 C ATOM 443 CE LYS A 32 3.774 -9.122 -2.579 1.00 0.00 C ATOM 444 NZ LYS A 32 3.667 -10.596 -2.402 1.00 0.00 N ATOM 0 H LYS A 32 7.129 -3.821 -0.572 1.00 0.00 H new ATOM 0 HA LYS A 32 5.572 -5.005 -2.828 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.181 -6.570 -1.174 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.636 -6.629 -0.349 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.899 -6.910 -3.040 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.410 -7.793 -2.967 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.587 -9.367 -1.429 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.443 -8.242 -0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.822 -8.647 -2.343 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.000 -8.885 -3.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.920 -10.967 -3.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.574 -11.042 -2.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.433 -10.811 -1.412 1.00 0.00 H new ATOM 458 N CYS A 33 4.042 -3.386 -1.447 1.00 0.00 N ATOM 459 CA CYS A 33 2.876 -2.793 -0.735 1.00 0.00 C ATOM 460 C CYS A 33 1.763 -3.838 -0.617 1.00 0.00 C ATOM 461 O CYS A 33 1.756 -4.833 -1.314 1.00 0.00 O ATOM 462 CB CYS A 33 2.362 -1.591 -1.527 1.00 0.00 C ATOM 463 SG CYS A 33 1.163 -0.678 -0.526 1.00 0.00 S ATOM 0 H CYS A 33 4.327 -2.895 -2.294 1.00 0.00 H new ATOM 0 HA CYS A 33 3.180 -2.474 0.262 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.193 -0.941 -1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.898 -1.925 -2.455 1.00 0.00 H new ATOM 468 N LYS A 34 0.819 -3.620 0.260 1.00 0.00 N ATOM 469 CA LYS A 34 -0.292 -4.600 0.420 1.00 0.00 C ATOM 470 C LYS A 34 -1.542 -3.873 0.919 1.00 0.00 C ATOM 471 O LYS A 34 -1.640 -3.511 2.074 1.00 0.00 O ATOM 472 CB LYS A 34 0.113 -5.673 1.433 1.00 0.00 C ATOM 473 CG LYS A 34 -0.441 -7.030 0.991 1.00 0.00 C ATOM 474 CD LYS A 34 0.231 -8.144 1.797 1.00 0.00 C ATOM 475 CE LYS A 34 -0.172 -8.027 3.269 1.00 0.00 C ATOM 476 NZ LYS A 34 0.972 -8.438 4.132 1.00 0.00 N ATOM 0 H LYS A 34 0.770 -2.805 0.872 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.503 -5.071 -0.540 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.199 -5.721 1.513 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.269 -5.417 2.421 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.520 -7.060 1.140 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.262 -7.178 -0.074 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.063 -9.118 1.405 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.314 -8.075 1.699 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.463 -7.002 3.497 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.038 -8.657 3.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.698 -8.359 5.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.230 -9.423 3.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.787 -7.819 3.946 1.00 0.00 H new ATOM 490 N CYS A 35 -2.499 -3.656 0.058 1.00 0.00 N ATOM 491 CA CYS A 35 -3.740 -2.951 0.486 1.00 0.00 C ATOM 492 C CYS A 35 -4.730 -3.964 1.063 1.00 0.00 C ATOM 493 O CYS A 35 -4.865 -5.065 0.568 1.00 0.00 O ATOM 494 CB CYS A 35 -4.373 -2.249 -0.718 1.00 0.00 C ATOM 495 SG CYS A 35 -3.124 -1.250 -1.566 1.00 0.00 S ATOM 0 H CYS A 35 -2.475 -3.936 -0.922 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.491 -2.211 1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.790 -2.987 -1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.198 -1.616 -0.390 1.00 0.00 H new ATOM 500 N PHE A 36 -5.422 -3.600 2.107 1.00 0.00 N ATOM 501 CA PHE A 36 -6.403 -4.542 2.718 1.00 0.00 C ATOM 502 C PHE A 36 -7.756 -4.402 2.018 1.00 0.00 C ATOM 503 O PHE A 36 -8.785 -4.276 2.653 1.00 0.00 O ATOM 504 CB PHE A 36 -6.562 -4.212 4.203 1.00 0.00 C ATOM 505 CG PHE A 36 -5.482 -4.916 4.988 1.00 0.00 C ATOM 506 CD1 PHE A 36 -4.138 -4.747 4.635 1.00 0.00 C ATOM 507 CD2 PHE A 36 -5.824 -5.738 6.068 1.00 0.00 C ATOM 508 CE1 PHE A 36 -3.136 -5.400 5.361 1.00 0.00 C ATOM 509 CE2 PHE A 36 -4.821 -6.391 6.796 1.00 0.00 C ATOM 510 CZ PHE A 36 -3.478 -6.222 6.441 1.00 0.00 C ATOM 0 H PHE A 36 -5.351 -2.691 2.564 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.043 -5.565 2.605 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.496 -3.135 4.357 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.545 -4.525 4.554 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -3.874 -4.112 3.802 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.861 -5.869 6.340 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.099 -5.270 5.088 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.084 -7.024 7.630 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.704 -6.726 7.001 1.00 0.00 H new ATOM 520 N GLY A 37 -7.763 -4.425 0.715 1.00 0.00 N ATOM 521 CA GLY A 37 -9.049 -4.295 -0.029 1.00 0.00 C ATOM 522 C GLY A 37 -10.117 -5.176 0.623 1.00 0.00 C ATOM 523 O GLY A 37 -11.240 -4.759 0.824 1.00 0.00 O ATOM 0 H GLY A 37 -6.933 -4.528 0.131 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.375 -3.255 -0.032 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.909 -4.588 -1.070 1.00 0.00 H new ATOM 527 N ARG A 38 -9.778 -6.391 0.955 1.00 0.00 N ATOM 528 CA ARG A 38 -10.774 -7.296 1.594 1.00 0.00 C ATOM 529 C ARG A 38 -10.097 -8.616 1.967 1.00 0.00 C ATOM 530 O ARG A 38 -10.547 -9.243 2.911 1.00 0.00 O ATOM 531 CB ARG A 38 -11.927 -7.567 0.620 1.00 0.00 C ATOM 532 CG ARG A 38 -11.387 -7.699 -0.807 1.00 0.00 C ATOM 533 CD ARG A 38 -10.798 -9.096 -1.008 1.00 0.00 C ATOM 534 NE ARG A 38 -9.435 -8.979 -1.598 1.00 0.00 N ATOM 535 CZ ARG A 38 -9.274 -8.411 -2.763 1.00 0.00 C ATOM 536 NH1 ARG A 38 -9.327 -9.128 -3.852 1.00 0.00 N ATOM 537 NH2 ARG A 38 -9.057 -7.126 -2.839 1.00 0.00 N ATOM 538 OXT ARG A 38 -9.140 -8.978 1.302 1.00 0.00 O ATOM 0 H ARG A 38 -8.853 -6.797 0.811 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.168 -6.822 2.493 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.449 -8.480 0.906 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -12.654 -6.756 0.669 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -12.187 -7.524 -1.526 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.624 -6.942 -0.989 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.750 -9.623 -0.055 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -11.441 -9.683 -1.664 1.00 0.00 H new ATOM 0 HE ARG A 38 -8.627 -9.343 -1.092 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -9.494 -10.132 -3.794 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -9.201 -8.684 -4.762 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -9.013 -6.565 -1.988 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -8.931 -6.683 -3.749 1.00 0.00 H new TER 552 ARG A 38