USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=8 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 Set 1.1: A 29 MET CE :methyl 166:sc= -0.0177 (180deg=0) USER MOD Set 1.2: A 34 LYS NZ :NH3+ 180:sc= -0.0132 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -8:sc= 0.814 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0922 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -2.25! K(o=-2.2!,f=-1.7) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -2.42 X(o=-2.4,f=-2.4!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 40:sc= -1.81! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc=-0.000738 X(o=-0.00074,f=-0.00074) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -4.34! C(o=-4.3!,f=-4.5!) USER MOD Single : A 32 LYS NZ :NH3+ 161:sc=-0.00787 (180deg=-0.304) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 4.000 -4.107 -4.865 1.00 0.00 N ATOM 2 CA THR A 4 3.579 -3.846 -6.270 1.00 0.00 C ATOM 3 C THR A 4 4.087 -2.474 -6.706 1.00 0.00 C ATOM 4 O THR A 4 4.233 -2.192 -7.879 1.00 0.00 O ATOM 5 CB THR A 4 2.054 -3.875 -6.355 1.00 0.00 C ATOM 6 OG1 THR A 4 1.514 -4.095 -5.060 1.00 0.00 O ATOM 7 CG2 THR A 4 1.615 -4.999 -7.293 1.00 0.00 C ATOM 0 HA THR A 4 3.995 -4.612 -6.924 1.00 0.00 H new ATOM 0 HB THR A 4 1.692 -2.922 -6.742 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.238 -4.308 -4.435 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.527 -5.019 -7.353 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.030 -4.827 -8.286 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.975 -5.954 -6.910 1.00 0.00 H new ATOM 17 N ILE A 5 4.355 -1.623 -5.764 1.00 0.00 N ATOM 18 CA ILE A 5 4.856 -0.261 -6.103 1.00 0.00 C ATOM 19 C ILE A 5 6.054 0.076 -5.214 1.00 0.00 C ATOM 20 O ILE A 5 6.368 -0.635 -4.280 1.00 0.00 O ATOM 21 CB ILE A 5 3.748 0.768 -5.871 1.00 0.00 C ATOM 22 CG1 ILE A 5 2.446 0.271 -6.503 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.147 2.099 -6.512 1.00 0.00 C ATOM 24 CD1 ILE A 5 1.272 1.088 -5.959 1.00 0.00 C ATOM 0 H ILE A 5 4.249 -1.809 -4.767 1.00 0.00 H new ATOM 0 HA ILE A 5 5.158 -0.238 -7.150 1.00 0.00 H new ATOM 0 HB ILE A 5 3.602 0.907 -4.800 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.497 0.365 -7.588 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.301 -0.786 -6.281 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.358 2.833 -6.347 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.074 2.456 -6.063 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.293 1.958 -7.583 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.344 0.735 -6.408 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.218 0.972 -4.877 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.416 2.140 -6.204 1.00 0.00 H new ATOM 36 N SER A 6 6.725 1.159 -5.495 1.00 0.00 N ATOM 37 CA SER A 6 7.900 1.544 -4.666 1.00 0.00 C ATOM 38 C SER A 6 7.434 2.448 -3.523 1.00 0.00 C ATOM 39 O SER A 6 7.287 3.643 -3.685 1.00 0.00 O ATOM 40 CB SER A 6 8.911 2.296 -5.533 1.00 0.00 C ATOM 41 OG SER A 6 8.252 2.811 -6.683 1.00 0.00 O ATOM 0 H SER A 6 6.510 1.794 -6.264 1.00 0.00 H new ATOM 0 HA SER A 6 8.370 0.650 -4.257 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.362 3.109 -4.964 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.719 1.628 -5.831 1.00 0.00 H new ATOM 0 HG SER A 6 8.897 3.295 -7.240 1.00 0.00 H new ATOM 47 N CYS A 7 7.197 1.887 -2.369 1.00 0.00 N ATOM 48 CA CYS A 7 6.735 2.717 -1.222 1.00 0.00 C ATOM 49 C CYS A 7 7.559 2.384 0.026 1.00 0.00 C ATOM 50 O CYS A 7 7.284 1.431 0.729 1.00 0.00 O ATOM 51 CB CYS A 7 5.255 2.431 -0.951 1.00 0.00 C ATOM 52 SG CYS A 7 5.028 0.670 -0.601 1.00 0.00 S ATOM 0 H CYS A 7 7.303 0.892 -2.171 1.00 0.00 H new ATOM 0 HA CYS A 7 6.865 3.772 -1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.908 3.027 -0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.655 2.720 -1.814 1.00 0.00 H new ATOM 57 N THR A 8 8.564 3.166 0.311 1.00 0.00 N ATOM 58 CA THR A 8 9.394 2.895 1.518 1.00 0.00 C ATOM 59 C THR A 8 8.561 3.183 2.769 1.00 0.00 C ATOM 60 O THR A 8 8.934 2.831 3.871 1.00 0.00 O ATOM 61 CB THR A 8 10.628 3.799 1.504 1.00 0.00 C ATOM 62 OG1 THR A 8 10.225 5.148 1.317 1.00 0.00 O ATOM 63 CG2 THR A 8 11.557 3.380 0.363 1.00 0.00 C ATOM 0 H THR A 8 8.845 3.978 -0.238 1.00 0.00 H new ATOM 0 HA THR A 8 9.714 1.853 1.520 1.00 0.00 H new ATOM 0 HB THR A 8 11.156 3.706 2.453 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.015 5.727 1.310 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.436 4.025 0.354 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.868 2.345 0.508 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.030 3.471 -0.587 1.00 0.00 H new ATOM 71 N ASN A 9 7.434 3.821 2.605 1.00 0.00 N ATOM 72 CA ASN A 9 6.571 4.134 3.777 1.00 0.00 C ATOM 73 C ASN A 9 5.120 3.764 3.452 1.00 0.00 C ATOM 74 O ASN A 9 4.800 3.460 2.320 1.00 0.00 O ATOM 75 CB ASN A 9 6.657 5.630 4.088 1.00 0.00 C ATOM 76 CG ASN A 9 7.401 5.837 5.408 1.00 0.00 C ATOM 77 OD1 ASN A 9 8.516 5.383 5.569 1.00 0.00 O ATOM 78 ND2 ASN A 9 6.826 6.510 6.367 1.00 0.00 N ATOM 0 H ASN A 9 7.073 4.140 1.706 1.00 0.00 H new ATOM 0 HA ASN A 9 6.909 3.563 4.642 1.00 0.00 H new ATOM 0 HB2 ASN A 9 7.174 6.150 3.282 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.656 6.057 4.152 1.00 0.00 H new ATOM 0 HD21 ASN A 9 7.313 6.655 7.251 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.890 6.891 6.232 1.00 0.00 H new ATOM 85 N PRO A 10 4.288 3.803 4.459 1.00 0.00 N ATOM 86 CA PRO A 10 2.856 3.477 4.324 1.00 0.00 C ATOM 87 C PRO A 10 2.090 4.652 3.708 1.00 0.00 C ATOM 88 O PRO A 10 1.088 4.473 3.046 1.00 0.00 O ATOM 89 CB PRO A 10 2.404 3.242 5.767 1.00 0.00 C ATOM 90 CG PRO A 10 3.421 3.981 6.669 1.00 0.00 C ATOM 91 CD PRO A 10 4.696 4.173 5.829 1.00 0.00 C ATOM 0 HA PRO A 10 2.676 2.620 3.675 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.395 3.624 5.925 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.382 2.177 5.998 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.023 4.942 6.995 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.633 3.403 7.568 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.051 5.203 5.874 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.508 3.540 6.187 1.00 0.00 H new ATOM 99 N LYS A 11 2.548 5.852 3.931 1.00 0.00 N ATOM 100 CA LYS A 11 1.845 7.043 3.372 1.00 0.00 C ATOM 101 C LYS A 11 1.668 6.894 1.856 1.00 0.00 C ATOM 102 O LYS A 11 0.873 7.582 1.249 1.00 0.00 O ATOM 103 CB LYS A 11 2.659 8.302 3.672 1.00 0.00 C ATOM 104 CG LYS A 11 2.210 8.884 5.015 1.00 0.00 C ATOM 105 CD LYS A 11 0.707 9.165 4.970 1.00 0.00 C ATOM 106 CE LYS A 11 0.426 10.558 5.537 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.017 10.884 5.357 1.00 0.00 N ATOM 0 H LYS A 11 3.383 6.061 4.479 1.00 0.00 H new ATOM 0 HA LYS A 11 0.861 7.123 3.835 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.722 8.063 3.703 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.520 9.037 2.879 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.437 8.185 5.821 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.757 9.803 5.227 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.346 9.100 3.944 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.169 8.412 5.546 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.689 10.592 6.594 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.044 11.300 5.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.210 11.831 5.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.253 10.867 4.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.597 10.182 5.859 1.00 0.00 H new ATOM 121 N GLN A 12 2.395 6.004 1.239 1.00 0.00 N ATOM 122 CA GLN A 12 2.251 5.822 -0.235 1.00 0.00 C ATOM 123 C GLN A 12 1.067 4.892 -0.514 1.00 0.00 C ATOM 124 O GLN A 12 0.244 5.149 -1.376 1.00 0.00 O ATOM 125 CB GLN A 12 3.531 5.204 -0.800 1.00 0.00 C ATOM 126 CG GLN A 12 4.274 6.246 -1.639 1.00 0.00 C ATOM 127 CD GLN A 12 3.946 6.039 -3.118 1.00 0.00 C ATOM 128 OE1 GLN A 12 4.819 5.744 -3.911 1.00 0.00 O ATOM 129 NE2 GLN A 12 2.715 6.183 -3.528 1.00 0.00 N ATOM 0 H GLN A 12 3.080 5.397 1.688 1.00 0.00 H new ATOM 0 HA GLN A 12 2.077 6.788 -0.709 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.168 4.854 0.012 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.289 4.335 -1.412 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.986 7.250 -1.329 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.349 6.159 -1.478 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.982 6.430 -2.863 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.486 6.048 -4.513 1.00 0.00 H new ATOM 138 N CYS A 13 0.972 3.813 0.215 1.00 0.00 N ATOM 139 CA CYS A 13 -0.154 2.863 0.001 1.00 0.00 C ATOM 140 C CYS A 13 -1.388 3.358 0.756 1.00 0.00 C ATOM 141 O CYS A 13 -2.464 2.806 0.633 1.00 0.00 O ATOM 142 CB CYS A 13 0.242 1.480 0.522 1.00 0.00 C ATOM 143 SG CYS A 13 1.591 0.820 -0.486 1.00 0.00 S ATOM 0 H CYS A 13 1.628 3.549 0.951 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.380 2.800 -1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.552 1.547 1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.615 0.807 0.487 1.00 0.00 H new ATOM 148 N TYR A 14 -1.247 4.399 1.532 1.00 0.00 N ATOM 149 CA TYR A 14 -2.410 4.927 2.282 1.00 0.00 C ATOM 150 C TYR A 14 -3.396 5.559 1.295 1.00 0.00 C ATOM 151 O TYR A 14 -4.561 5.214 1.283 1.00 0.00 O ATOM 152 CB TYR A 14 -1.929 5.961 3.300 1.00 0.00 C ATOM 153 CG TYR A 14 -1.875 5.334 4.672 1.00 0.00 C ATOM 154 CD1 TYR A 14 -3.000 4.683 5.190 1.00 0.00 C ATOM 155 CD2 TYR A 14 -0.697 5.404 5.425 1.00 0.00 C ATOM 156 CE1 TYR A 14 -2.946 4.101 6.462 1.00 0.00 C ATOM 157 CE2 TYR A 14 -0.643 4.822 6.697 1.00 0.00 C ATOM 158 CZ TYR A 14 -1.768 4.170 7.216 1.00 0.00 C ATOM 159 OH TYR A 14 -1.716 3.596 8.469 1.00 0.00 O ATOM 0 H TYR A 14 -0.372 4.904 1.676 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.912 4.120 2.816 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.943 6.331 3.019 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.601 6.819 3.307 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.909 4.630 4.609 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.171 5.907 5.024 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.814 3.598 6.862 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.266 4.876 7.278 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.826 3.734 8.855 1.00 0.00 H new ATOM 169 N PRO A 15 -2.894 6.451 0.477 1.00 0.00 N ATOM 170 CA PRO A 15 -3.707 7.125 -0.545 1.00 0.00 C ATOM 171 C PRO A 15 -3.947 6.206 -1.748 1.00 0.00 C ATOM 172 O PRO A 15 -5.043 6.122 -2.266 1.00 0.00 O ATOM 173 CB PRO A 15 -2.869 8.347 -0.927 1.00 0.00 C ATOM 174 CG PRO A 15 -1.413 8.059 -0.490 1.00 0.00 C ATOM 175 CD PRO A 15 -1.476 6.874 0.496 1.00 0.00 C ATOM 0 HA PRO A 15 -4.700 7.398 -0.188 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.920 8.528 -2.001 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.248 9.243 -0.435 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.791 7.814 -1.351 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.970 8.935 -0.016 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.816 6.064 0.186 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.164 7.173 1.497 1.00 0.00 H new ATOM 183 N HIS A 16 -2.937 5.515 -2.196 1.00 0.00 N ATOM 184 CA HIS A 16 -3.116 4.602 -3.361 1.00 0.00 C ATOM 185 C HIS A 16 -4.197 3.571 -3.033 1.00 0.00 C ATOM 186 O HIS A 16 -5.107 3.343 -3.804 1.00 0.00 O ATOM 187 CB HIS A 16 -1.798 3.883 -3.656 1.00 0.00 C ATOM 188 CG HIS A 16 -1.967 3.005 -4.866 1.00 0.00 C ATOM 189 ND1 HIS A 16 -2.570 3.459 -6.029 1.00 0.00 N ATOM 190 CD2 HIS A 16 -1.617 1.700 -5.110 1.00 0.00 C ATOM 191 CE1 HIS A 16 -2.565 2.443 -6.911 1.00 0.00 C ATOM 192 NE2 HIS A 16 -1.996 1.347 -6.402 1.00 0.00 N ATOM 0 H HIS A 16 -1.995 5.542 -1.807 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.415 5.181 -4.235 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.005 4.611 -3.829 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -1.498 3.283 -2.797 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.123 1.047 -4.406 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.972 2.506 -7.909 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.867 0.445 -6.861 1.00 0.00 H new ATOM 200 N CYS A 17 -4.104 2.946 -1.891 1.00 0.00 N ATOM 201 CA CYS A 17 -5.126 1.930 -1.510 1.00 0.00 C ATOM 202 C CYS A 17 -6.437 2.634 -1.152 1.00 0.00 C ATOM 203 O CYS A 17 -7.508 2.071 -1.270 1.00 0.00 O ATOM 204 CB CYS A 17 -4.629 1.140 -0.296 1.00 0.00 C ATOM 205 SG CYS A 17 -3.072 0.314 -0.709 1.00 0.00 S ATOM 0 H CYS A 17 -3.364 3.095 -1.205 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.293 1.251 -2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.484 1.809 0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.375 0.404 0.003 1.00 0.00 H new ATOM 210 N LYS A 18 -6.359 3.859 -0.711 1.00 0.00 N ATOM 211 CA LYS A 18 -7.595 4.602 -0.338 1.00 0.00 C ATOM 212 C LYS A 18 -8.596 4.562 -1.495 1.00 0.00 C ATOM 213 O LYS A 18 -9.792 4.632 -1.293 1.00 0.00 O ATOM 214 CB LYS A 18 -7.239 6.056 -0.023 1.00 0.00 C ATOM 215 CG LYS A 18 -8.512 6.828 0.336 1.00 0.00 C ATOM 216 CD LYS A 18 -8.267 8.327 0.155 1.00 0.00 C ATOM 217 CE LYS A 18 -9.324 8.907 -0.787 1.00 0.00 C ATOM 218 NZ LYS A 18 -10.299 9.718 -0.005 1.00 0.00 N ATOM 0 H LYS A 18 -5.490 4.379 -0.593 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.043 4.135 0.540 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.531 6.097 0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.752 6.517 -0.883 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.337 6.504 -0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.800 6.617 1.366 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.308 8.832 1.120 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.270 8.497 -0.251 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.848 9.526 -1.547 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.841 8.102 -1.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.017 10.112 -0.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.762 9.115 0.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.800 10.495 0.474 1.00 0.00 H new ATOM 232 N LYS A 19 -8.121 4.458 -2.707 1.00 0.00 N ATOM 233 CA LYS A 19 -9.056 4.423 -3.867 1.00 0.00 C ATOM 234 C LYS A 19 -8.828 3.149 -4.684 1.00 0.00 C ATOM 235 O LYS A 19 -9.391 2.974 -5.745 1.00 0.00 O ATOM 236 CB LYS A 19 -8.815 5.645 -4.754 1.00 0.00 C ATOM 237 CG LYS A 19 -7.312 5.853 -4.941 1.00 0.00 C ATOM 238 CD LYS A 19 -7.065 7.178 -5.665 1.00 0.00 C ATOM 239 CE LYS A 19 -6.667 8.250 -4.650 1.00 0.00 C ATOM 240 NZ LYS A 19 -5.759 9.237 -5.300 1.00 0.00 N ATOM 0 H LYS A 19 -7.131 4.396 -2.943 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.082 4.434 -3.498 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.296 5.505 -5.722 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.261 6.530 -4.301 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.812 5.857 -3.973 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.889 5.029 -5.515 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.277 7.056 -6.409 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.964 7.485 -6.200 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.556 8.753 -4.269 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.170 7.790 -3.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.488 9.966 -4.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.906 8.751 -5.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.249 9.684 -6.102 1.00 0.00 H new ATOM 254 N GLU A 20 -8.008 2.257 -4.199 1.00 0.00 N ATOM 255 CA GLU A 20 -7.752 1.004 -4.947 1.00 0.00 C ATOM 256 C GLU A 20 -8.726 -0.071 -4.455 1.00 0.00 C ATOM 257 O GLU A 20 -9.104 -0.966 -5.186 1.00 0.00 O ATOM 258 CB GLU A 20 -6.276 0.590 -4.736 1.00 0.00 C ATOM 259 CG GLU A 20 -6.141 -0.769 -4.036 1.00 0.00 C ATOM 260 CD GLU A 20 -4.793 -1.395 -4.397 1.00 0.00 C ATOM 261 OE1 GLU A 20 -3.948 -0.680 -4.909 1.00 0.00 O ATOM 262 OE2 GLU A 20 -4.629 -2.580 -4.157 1.00 0.00 O ATOM 0 H GLU A 20 -7.506 2.346 -3.316 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.913 1.141 -6.016 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.772 0.549 -5.702 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.769 1.352 -4.144 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.218 -0.643 -2.956 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.954 -1.429 -4.339 1.00 0.00 H new ATOM 269 N THR A 21 -9.122 0.006 -3.217 1.00 0.00 N ATOM 270 CA THR A 21 -10.059 -1.012 -2.665 1.00 0.00 C ATOM 271 C THR A 21 -11.041 -0.331 -1.709 1.00 0.00 C ATOM 272 O THR A 21 -11.760 -0.981 -0.975 1.00 0.00 O ATOM 273 CB THR A 21 -9.271 -2.100 -1.912 1.00 0.00 C ATOM 274 OG1 THR A 21 -9.901 -2.364 -0.666 1.00 0.00 O ATOM 275 CG2 THR A 21 -7.823 -1.651 -1.661 1.00 0.00 C ATOM 0 H THR A 21 -8.837 0.732 -2.560 1.00 0.00 H new ATOM 0 HA THR A 21 -10.609 -1.477 -3.484 1.00 0.00 H new ATOM 0 HB THR A 21 -9.257 -3.002 -2.524 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.874 -2.353 -0.783 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.286 -2.436 -1.128 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.331 -1.458 -2.615 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.823 -0.740 -1.062 1.00 0.00 H new ATOM 283 N GLY A 22 -11.079 0.974 -1.713 1.00 0.00 N ATOM 284 CA GLY A 22 -12.012 1.697 -0.809 1.00 0.00 C ATOM 285 C GLY A 22 -11.401 1.807 0.589 1.00 0.00 C ATOM 286 O GLY A 22 -11.897 2.523 1.438 1.00 0.00 O ATOM 0 H GLY A 22 -10.502 1.570 -2.306 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.218 2.692 -1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.965 1.170 -0.759 1.00 0.00 H new ATOM 290 N TYR A 23 -10.328 1.108 0.838 1.00 0.00 N ATOM 291 CA TYR A 23 -9.688 1.180 2.181 1.00 0.00 C ATOM 292 C TYR A 23 -8.271 1.754 2.033 1.00 0.00 C ATOM 293 O TYR A 23 -7.489 1.256 1.247 1.00 0.00 O ATOM 294 CB TYR A 23 -9.607 -0.226 2.782 1.00 0.00 C ATOM 295 CG TYR A 23 -10.899 -0.965 2.522 1.00 0.00 C ATOM 296 CD1 TYR A 23 -12.109 -0.454 3.005 1.00 0.00 C ATOM 297 CD2 TYR A 23 -10.886 -2.165 1.797 1.00 0.00 C ATOM 298 CE1 TYR A 23 -13.306 -1.141 2.765 1.00 0.00 C ATOM 299 CE2 TYR A 23 -12.083 -2.850 1.557 1.00 0.00 C ATOM 300 CZ TYR A 23 -13.293 -2.339 2.041 1.00 0.00 C ATOM 301 OH TYR A 23 -14.473 -3.016 1.803 1.00 0.00 O ATOM 0 H TYR A 23 -9.867 0.490 0.170 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.278 1.821 2.836 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.770 -0.771 2.345 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.422 -0.164 3.854 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -12.120 0.471 3.563 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.953 -2.561 1.424 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.239 -0.746 3.139 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.073 -3.774 0.998 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.286 -3.827 1.286 1.00 0.00 H new ATOM 311 N PRO A 24 -7.981 2.784 2.790 1.00 0.00 N ATOM 312 CA PRO A 24 -6.663 3.442 2.755 1.00 0.00 C ATOM 313 C PRO A 24 -5.632 2.619 3.533 1.00 0.00 C ATOM 314 O PRO A 24 -4.456 2.630 3.226 1.00 0.00 O ATOM 315 CB PRO A 24 -6.914 4.790 3.433 1.00 0.00 C ATOM 316 CG PRO A 24 -8.179 4.610 4.307 1.00 0.00 C ATOM 317 CD PRO A 24 -8.931 3.388 3.746 1.00 0.00 C ATOM 0 HA PRO A 24 -6.264 3.548 1.746 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.059 5.083 4.042 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.062 5.576 2.692 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.909 4.453 5.351 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.806 5.501 4.270 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.199 2.688 4.537 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.858 3.683 3.254 1.00 0.00 H new ATOM 325 N ASN A 25 -6.061 1.900 4.534 1.00 0.00 N ATOM 326 CA ASN A 25 -5.101 1.076 5.320 1.00 0.00 C ATOM 327 C ASN A 25 -4.200 0.305 4.355 1.00 0.00 C ATOM 328 O ASN A 25 -4.668 -0.333 3.433 1.00 0.00 O ATOM 329 CB ASN A 25 -5.874 0.089 6.197 1.00 0.00 C ATOM 330 CG ASN A 25 -6.616 0.851 7.295 1.00 0.00 C ATOM 331 OD1 ASN A 25 -7.821 0.995 7.243 1.00 0.00 O ATOM 332 ND2 ASN A 25 -5.943 1.350 8.296 1.00 0.00 N ATOM 0 H ASN A 25 -7.032 1.848 4.841 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.494 1.722 5.954 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.582 -0.475 5.590 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.188 -0.633 6.641 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.429 1.860 9.033 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.931 1.230 8.341 1.00 0.00 H new ATOM 339 N ALA A 26 -2.912 0.356 4.553 1.00 0.00 N ATOM 340 CA ALA A 26 -1.996 -0.375 3.634 1.00 0.00 C ATOM 341 C ALA A 26 -0.573 -0.364 4.196 1.00 0.00 C ATOM 342 O ALA A 26 -0.165 0.565 4.865 1.00 0.00 O ATOM 343 CB ALA A 26 -2.004 0.305 2.265 1.00 0.00 C ATOM 0 H ALA A 26 -2.456 0.869 5.307 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.335 -1.406 3.537 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.334 -0.228 1.590 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.015 0.292 1.858 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.668 1.337 2.369 1.00 0.00 H new ATOM 349 N LYS A 27 0.185 -1.389 3.921 1.00 0.00 N ATOM 350 CA LYS A 27 1.586 -1.445 4.424 1.00 0.00 C ATOM 351 C LYS A 27 2.507 -1.881 3.282 1.00 0.00 C ATOM 352 O LYS A 27 2.073 -2.479 2.318 1.00 0.00 O ATOM 353 CB LYS A 27 1.675 -2.453 5.572 1.00 0.00 C ATOM 354 CG LYS A 27 0.954 -1.892 6.801 1.00 0.00 C ATOM 355 CD LYS A 27 0.723 -3.014 7.815 1.00 0.00 C ATOM 356 CE LYS A 27 1.830 -2.986 8.871 1.00 0.00 C ATOM 357 NZ LYS A 27 1.489 -1.986 9.923 1.00 0.00 N ATOM 0 H LYS A 27 -0.107 -2.194 3.367 1.00 0.00 H new ATOM 0 HA LYS A 27 1.890 -0.463 4.786 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.225 -3.400 5.274 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.719 -2.657 5.811 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.547 -1.097 7.252 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.001 -1.452 6.507 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.250 -2.894 8.290 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.713 -3.979 7.309 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.946 -3.974 9.317 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.783 -2.731 8.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.241 -1.967 10.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.399 -1.044 9.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.588 -2.248 10.372 1.00 0.00 H new ATOM 371 N CYS A 28 3.774 -1.578 3.374 1.00 0.00 N ATOM 372 CA CYS A 28 4.712 -1.972 2.283 1.00 0.00 C ATOM 373 C CYS A 28 5.537 -3.185 2.721 1.00 0.00 C ATOM 374 O CYS A 28 5.742 -3.420 3.896 1.00 0.00 O ATOM 375 CB CYS A 28 5.647 -0.802 1.973 1.00 0.00 C ATOM 376 SG CYS A 28 4.673 0.607 1.387 1.00 0.00 S ATOM 0 H CYS A 28 4.199 -1.077 4.154 1.00 0.00 H new ATOM 0 HA CYS A 28 4.141 -2.231 1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.208 -0.524 2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.375 -1.095 1.217 1.00 0.00 H new ATOM 381 N MET A 29 6.012 -3.958 1.780 1.00 0.00 N ATOM 382 CA MET A 29 6.824 -5.156 2.134 1.00 0.00 C ATOM 383 C MET A 29 8.063 -5.209 1.238 1.00 0.00 C ATOM 384 O MET A 29 8.006 -5.671 0.115 1.00 0.00 O ATOM 385 CB MET A 29 5.987 -6.419 1.922 1.00 0.00 C ATOM 386 CG MET A 29 5.818 -7.148 3.256 1.00 0.00 C ATOM 387 SD MET A 29 6.044 -8.926 3.005 1.00 0.00 S ATOM 388 CE MET A 29 4.369 -9.432 3.468 1.00 0.00 C ATOM 0 H MET A 29 5.872 -3.810 0.781 1.00 0.00 H new ATOM 0 HA MET A 29 7.130 -5.095 3.178 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.011 -6.157 1.512 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.472 -7.072 1.197 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.544 -6.777 3.980 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.828 -6.951 3.667 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.200 -10.462 3.153 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.253 -9.359 4.549 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.644 -8.780 2.980 1.00 0.00 H new ATOM 398 N ASN A 30 9.181 -4.737 1.726 1.00 0.00 N ATOM 399 CA ASN A 30 10.429 -4.752 0.907 1.00 0.00 C ATOM 400 C ASN A 30 10.096 -4.373 -0.538 1.00 0.00 C ATOM 401 O ASN A 30 10.414 -5.091 -1.466 1.00 0.00 O ATOM 402 CB ASN A 30 11.056 -6.150 0.943 1.00 0.00 C ATOM 403 CG ASN A 30 9.972 -7.208 0.729 1.00 0.00 C ATOM 404 OD1 ASN A 30 9.529 -7.425 -0.381 1.00 0.00 O ATOM 405 ND2 ASN A 30 9.525 -7.880 1.754 1.00 0.00 N ATOM 0 H ASN A 30 9.283 -4.340 2.660 1.00 0.00 H new ATOM 0 HA ASN A 30 11.138 -4.032 1.316 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.820 -6.236 0.170 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.552 -6.312 1.900 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.803 -8.588 1.624 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.898 -7.697 2.686 1.00 0.00 H new ATOM 412 N ARG A 31 9.455 -3.252 -0.732 1.00 0.00 N ATOM 413 CA ARG A 31 9.094 -2.821 -2.114 1.00 0.00 C ATOM 414 C ARG A 31 7.864 -3.598 -2.586 1.00 0.00 C ATOM 415 O ARG A 31 7.707 -3.878 -3.758 1.00 0.00 O ATOM 416 CB ARG A 31 10.266 -3.092 -3.060 1.00 0.00 C ATOM 417 CG ARG A 31 10.404 -1.935 -4.051 1.00 0.00 C ATOM 418 CD ARG A 31 11.882 -1.582 -4.221 1.00 0.00 C ATOM 419 NE ARG A 31 12.187 -1.408 -5.669 1.00 0.00 N ATOM 420 CZ ARG A 31 12.887 -0.383 -6.067 1.00 0.00 C ATOM 421 NH1 ARG A 31 12.424 0.826 -5.908 1.00 0.00 N ATOM 422 NH2 ARG A 31 14.052 -0.567 -6.626 1.00 0.00 N ATOM 0 H ARG A 31 9.165 -2.614 0.009 1.00 0.00 H new ATOM 0 HA ARG A 31 8.871 -1.754 -2.113 1.00 0.00 H new ATOM 0 HB2 ARG A 31 11.188 -3.207 -2.490 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.104 -4.027 -3.597 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.973 -2.213 -5.013 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.851 -1.067 -3.692 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.113 -0.666 -3.677 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.506 -2.370 -3.799 1.00 0.00 H new ATOM 0 HE ARG A 31 11.849 -2.090 -6.348 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.513 0.970 -5.472 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.973 1.627 -6.220 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.414 -1.512 -6.751 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.600 0.235 -6.938 1.00 0.00 H new ATOM 436 N LYS A 32 6.986 -3.949 -1.684 1.00 0.00 N ATOM 437 CA LYS A 32 5.767 -4.706 -2.085 1.00 0.00 C ATOM 438 C LYS A 32 4.543 -4.105 -1.392 1.00 0.00 C ATOM 439 O LYS A 32 4.133 -4.550 -0.338 1.00 0.00 O ATOM 440 CB LYS A 32 5.915 -6.171 -1.669 1.00 0.00 C ATOM 441 CG LYS A 32 4.622 -6.921 -1.988 1.00 0.00 C ATOM 442 CD LYS A 32 4.588 -8.236 -1.209 1.00 0.00 C ATOM 443 CE LYS A 32 3.351 -9.039 -1.617 1.00 0.00 C ATOM 444 NZ LYS A 32 3.536 -9.567 -2.998 1.00 0.00 N ATOM 0 H LYS A 32 7.061 -3.744 -0.688 1.00 0.00 H new ATOM 0 HA LYS A 32 5.642 -4.645 -3.166 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.753 -6.627 -2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.134 -6.238 -0.603 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.760 -6.308 -1.725 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.558 -7.118 -3.058 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.491 -8.813 -1.409 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.568 -8.036 -0.138 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.192 -9.862 -0.920 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.463 -8.408 -1.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.877 -10.355 -3.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.348 -8.811 -3.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.513 -9.904 -3.113 1.00 0.00 H new ATOM 458 N CYS A 33 3.953 -3.100 -1.978 1.00 0.00 N ATOM 459 CA CYS A 33 2.753 -2.474 -1.356 1.00 0.00 C ATOM 460 C CYS A 33 1.741 -3.563 -0.992 1.00 0.00 C ATOM 461 O CYS A 33 1.757 -4.647 -1.541 1.00 0.00 O ATOM 462 CB CYS A 33 2.119 -1.498 -2.350 1.00 0.00 C ATOM 463 SG CYS A 33 0.727 -0.654 -1.560 1.00 0.00 S ATOM 0 H CYS A 33 4.250 -2.685 -2.861 1.00 0.00 H new ATOM 0 HA CYS A 33 3.046 -1.937 -0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.858 -0.770 -2.683 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.778 -2.034 -3.236 1.00 0.00 H new ATOM 468 N LYS A 34 0.859 -3.284 -0.070 1.00 0.00 N ATOM 469 CA LYS A 34 -0.154 -4.304 0.326 1.00 0.00 C ATOM 470 C LYS A 34 -1.361 -3.608 0.955 1.00 0.00 C ATOM 471 O LYS A 34 -1.370 -3.299 2.129 1.00 0.00 O ATOM 472 CB LYS A 34 0.464 -5.267 1.342 1.00 0.00 C ATOM 473 CG LYS A 34 -0.538 -6.377 1.668 1.00 0.00 C ATOM 474 CD LYS A 34 -0.035 -7.701 1.090 1.00 0.00 C ATOM 475 CE LYS A 34 -0.279 -8.824 2.100 1.00 0.00 C ATOM 476 NZ LYS A 34 1.009 -9.196 2.750 1.00 0.00 N ATOM 0 H LYS A 34 0.796 -2.395 0.426 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.474 -4.859 -0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.381 -5.697 0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.735 -4.729 2.250 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.664 -6.463 2.747 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.515 -6.134 1.252 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.550 -7.921 0.155 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.028 -7.629 0.860 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.998 -8.501 2.852 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.710 -9.691 1.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.844 -9.959 3.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.682 -9.521 2.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.402 -8.368 3.241 1.00 0.00 H new ATOM 490 N CYS A 35 -2.382 -3.355 0.183 1.00 0.00 N ATOM 491 CA CYS A 35 -3.583 -2.674 0.738 1.00 0.00 C ATOM 492 C CYS A 35 -4.290 -3.601 1.730 1.00 0.00 C ATOM 493 O CYS A 35 -4.022 -4.785 1.792 1.00 0.00 O ATOM 494 CB CYS A 35 -4.538 -2.317 -0.400 1.00 0.00 C ATOM 495 SG CYS A 35 -3.641 -1.375 -1.660 1.00 0.00 S ATOM 0 H CYS A 35 -2.435 -3.591 -0.808 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.276 -1.764 1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.957 -3.224 -0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.374 -1.731 -0.018 1.00 0.00 H new ATOM 500 N PHE A 36 -5.189 -3.066 2.509 1.00 0.00 N ATOM 501 CA PHE A 36 -5.914 -3.904 3.505 1.00 0.00 C ATOM 502 C PHE A 36 -7.151 -4.527 2.856 1.00 0.00 C ATOM 503 O PHE A 36 -8.234 -4.496 3.407 1.00 0.00 O ATOM 504 CB PHE A 36 -6.348 -3.024 4.676 1.00 0.00 C ATOM 505 CG PHE A 36 -5.301 -3.081 5.763 1.00 0.00 C ATOM 506 CD1 PHE A 36 -3.984 -2.691 5.490 1.00 0.00 C ATOM 507 CD2 PHE A 36 -5.647 -3.526 7.044 1.00 0.00 C ATOM 508 CE1 PHE A 36 -3.014 -2.746 6.498 1.00 0.00 C ATOM 509 CE2 PHE A 36 -4.678 -3.581 8.053 1.00 0.00 C ATOM 510 CZ PHE A 36 -3.361 -3.190 7.779 1.00 0.00 C ATOM 0 H PHE A 36 -5.454 -2.081 2.499 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.256 -4.698 3.859 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.484 -1.996 4.341 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.309 -3.363 5.063 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -3.717 -2.348 4.502 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.663 -3.827 7.254 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.998 -2.446 6.287 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.946 -3.924 9.041 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.613 -3.231 8.557 1.00 0.00 H new ATOM 520 N GLY A 37 -7.003 -5.095 1.691 1.00 0.00 N ATOM 521 CA GLY A 37 -8.175 -5.717 1.016 1.00 0.00 C ATOM 522 C GLY A 37 -7.865 -5.900 -0.468 1.00 0.00 C ATOM 523 O GLY A 37 -7.810 -7.005 -0.971 1.00 0.00 O ATOM 0 H GLY A 37 -6.123 -5.155 1.179 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.403 -6.680 1.473 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.057 -5.088 1.140 1.00 0.00 H new ATOM 527 N ARG A 38 -7.660 -4.824 -1.174 1.00 0.00 N ATOM 528 CA ARG A 38 -7.350 -4.934 -2.625 1.00 0.00 C ATOM 529 C ARG A 38 -8.489 -5.667 -3.335 1.00 0.00 C ATOM 530 O ARG A 38 -8.553 -5.584 -4.550 1.00 0.00 O ATOM 531 CB ARG A 38 -6.048 -5.717 -2.805 1.00 0.00 C ATOM 532 CG ARG A 38 -5.872 -6.084 -4.278 1.00 0.00 C ATOM 533 CD ARG A 38 -6.413 -7.493 -4.525 1.00 0.00 C ATOM 534 NE ARG A 38 -5.571 -8.178 -5.544 1.00 0.00 N ATOM 535 CZ ARG A 38 -5.954 -8.216 -6.790 1.00 0.00 C ATOM 536 NH1 ARG A 38 -7.209 -8.429 -7.079 1.00 0.00 N ATOM 537 NH2 ARG A 38 -5.084 -8.039 -7.746 1.00 0.00 N ATOM 538 OXT ARG A 38 -9.277 -6.299 -2.652 1.00 0.00 O ATOM 0 H ARG A 38 -7.694 -3.872 -0.808 1.00 0.00 H new ATOM 0 HA ARG A 38 -7.239 -3.937 -3.052 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -5.202 -5.120 -2.465 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -6.067 -6.620 -2.194 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -6.398 -5.366 -4.907 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -4.818 -6.035 -4.552 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.412 -8.062 -3.595 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -7.447 -7.442 -4.867 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.693 -8.618 -5.267 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.889 -8.565 -6.331 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.510 -8.459 -8.053 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.104 -7.871 -7.519 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.384 -8.069 -8.720 1.00 0.00 H new TER 552 ARG A 38