USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 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 6 ASN : amide:sc= -2.32! C(o=-5.7!,f=-12!) USER MOD Set 1.2: A 7 ASN : amide:sc= -2.89 K(o=-5.7,f=-12!) USER MOD Set 1.3: A 8 THR OG1 : rot 150:sc= -0.501 USER MOD Single : A 1 CYS N :NH3+ -109:sc= 1.5 (180deg=0.0575) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.282 USER MOD Single : A 5 ASN : amide:sc= 0.217 K(o=0.22,f=-7.5!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 25:sc= 1.1 USER MOD Single : A 13 HIS : no HD1:sc= -2.76 K(o=-2.8,f=-1.2) USER MOD Single : A 21 TYR OH : rot 142:sc= 1.48 USER MOD Single : A 22 THR OG1 : rot -65:sc= 0.726 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0107 USER MOD Single : A 32 GLN : amide:sc= -0.502 K(o=-0.5,f=-1.9) USER MOD Single : A 34 HIS : no HE2:sc= -0.0831 X(o=-0.083,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.025 -5.396 -6.012 1.00 0.00 N ATOM 2 CA CYS A 1 4.547 -4.084 -5.642 1.00 0.00 C ATOM 3 C CYS A 1 3.521 -3.222 -4.875 1.00 0.00 C ATOM 4 O CYS A 1 2.310 -3.316 -5.073 1.00 0.00 O ATOM 5 CB CYS A 1 5.052 -3.266 -6.861 1.00 0.00 C ATOM 6 SG CYS A 1 4.554 -3.610 -8.579 1.00 0.00 S ATOM 0 H1 CYS A 1 4.487 -6.128 -5.436 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.999 -5.421 -5.846 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.217 -5.575 -7.018 1.00 0.00 H new ATOM 0 HA CYS A 1 5.389 -4.309 -4.987 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.784 -2.228 -6.666 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.140 -3.324 -6.840 1.00 0.00 H new ATOM 12 N THR A 2 4.039 -2.308 -4.043 1.00 0.00 N ATOM 13 CA THR A 2 3.255 -1.222 -3.437 1.00 0.00 C ATOM 14 C THR A 2 3.270 0.042 -4.322 1.00 0.00 C ATOM 15 O THR A 2 3.795 0.063 -5.436 1.00 0.00 O ATOM 16 CB THR A 2 3.736 -0.911 -2.004 1.00 0.00 C ATOM 17 OG1 THR A 2 2.829 -0.042 -1.350 1.00 0.00 O ATOM 18 CG2 THR A 2 5.131 -0.275 -1.944 1.00 0.00 C ATOM 0 H THR A 2 5.022 -2.301 -3.769 1.00 0.00 H new ATOM 0 HA THR A 2 2.222 -1.563 -3.368 1.00 0.00 H new ATOM 0 HB THR A 2 3.786 -1.878 -1.504 1.00 0.00 H new ATOM 0 HG1 THR A 2 3.149 0.143 -0.442 1.00 0.00 H new ATOM 0 HG21 THR A 2 5.400 -0.086 -0.905 1.00 0.00 H new ATOM 0 HG22 THR A 2 5.859 -0.953 -2.390 1.00 0.00 H new ATOM 0 HG23 THR A 2 5.126 0.666 -2.495 1.00 0.00 H new ATOM 26 N ARG A 3 2.715 1.124 -3.782 1.00 0.00 N ATOM 27 CA ARG A 3 2.651 2.464 -4.353 1.00 0.00 C ATOM 28 C ARG A 3 3.768 3.320 -3.706 1.00 0.00 C ATOM 29 O ARG A 3 3.797 3.438 -2.479 1.00 0.00 O ATOM 30 CB ARG A 3 1.221 2.980 -4.109 1.00 0.00 C ATOM 31 CG ARG A 3 0.895 4.327 -4.773 1.00 0.00 C ATOM 32 CD ARG A 3 1.431 5.501 -3.952 1.00 0.00 C ATOM 33 NE ARG A 3 0.920 6.779 -4.483 1.00 0.00 N ATOM 34 CZ ARG A 3 1.070 7.990 -3.981 1.00 0.00 C ATOM 35 NH1 ARG A 3 1.766 8.173 -2.886 1.00 0.00 N ATOM 36 NH2 ARG A 3 0.500 9.005 -4.595 1.00 0.00 N ATOM 0 H ARG A 3 2.266 1.083 -2.867 1.00 0.00 H new ATOM 0 HA ARG A 3 2.833 2.499 -5.427 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.515 2.233 -4.471 1.00 0.00 H new ATOM 0 HB3 ARG A 3 1.063 3.074 -3.035 1.00 0.00 H new ATOM 0 HG2 ARG A 3 1.326 4.354 -5.774 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -0.184 4.425 -4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.134 5.389 -2.909 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.521 5.501 -3.975 1.00 0.00 H new ATOM 0 HE ARG A 3 0.383 6.719 -5.348 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.196 7.376 -2.416 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.878 9.112 -2.504 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -0.045 8.847 -5.442 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.604 9.949 -4.223 1.00 0.00 H new ATOM 50 N PRO A 4 4.713 3.887 -4.487 1.00 0.00 N ATOM 51 CA PRO A 4 5.926 4.528 -3.966 1.00 0.00 C ATOM 52 C PRO A 4 5.675 5.878 -3.261 1.00 0.00 C ATOM 53 O PRO A 4 4.936 6.739 -3.753 1.00 0.00 O ATOM 54 CB PRO A 4 6.854 4.674 -5.181 1.00 0.00 C ATOM 55 CG PRO A 4 5.889 4.762 -6.362 1.00 0.00 C ATOM 56 CD PRO A 4 4.756 3.828 -5.943 1.00 0.00 C ATOM 0 HA PRO A 4 6.366 3.918 -3.177 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.477 5.565 -5.105 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.527 3.822 -5.276 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.536 5.781 -6.521 1.00 0.00 H new ATOM 0 HG3 PRO A 4 6.357 4.439 -7.292 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.807 4.145 -6.376 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.940 2.811 -6.288 1.00 0.00 H new ATOM 64 N ASN A 5 6.315 6.086 -2.096 1.00 0.00 N ATOM 65 CA ASN A 5 6.197 7.273 -1.270 1.00 0.00 C ATOM 66 C ASN A 5 7.535 7.617 -0.580 1.00 0.00 C ATOM 67 O ASN A 5 8.306 8.425 -1.105 1.00 0.00 O ATOM 68 CB ASN A 5 5.016 7.157 -0.282 1.00 0.00 C ATOM 69 CG ASN A 5 3.984 6.092 -0.631 1.00 0.00 C ATOM 70 OD1 ASN A 5 3.001 6.359 -1.311 1.00 0.00 O ATOM 71 ND2 ASN A 5 4.232 4.861 -0.216 1.00 0.00 N ATOM 0 H ASN A 5 6.952 5.395 -1.699 1.00 0.00 H new ATOM 0 HA ASN A 5 5.967 8.116 -1.921 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.413 6.945 0.711 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.514 8.123 -0.225 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.596 4.102 -0.461 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.059 4.670 0.349 1.00 0.00 H new ATOM 78 N ASN A 6 7.802 6.944 0.549 1.00 0.00 N ATOM 79 CA ASN A 6 8.970 6.969 1.443 1.00 0.00 C ATOM 80 C ASN A 6 10.268 6.542 0.722 1.00 0.00 C ATOM 81 O ASN A 6 10.881 5.538 1.067 1.00 0.00 O ATOM 82 CB ASN A 6 8.620 6.055 2.646 1.00 0.00 C ATOM 83 CG ASN A 6 8.111 4.636 2.326 1.00 0.00 C ATOM 84 OD1 ASN A 6 7.468 3.994 3.153 1.00 0.00 O ATOM 85 ND2 ASN A 6 8.311 4.103 1.127 1.00 0.00 N ATOM 0 H ASN A 6 7.112 6.282 0.903 1.00 0.00 H new ATOM 0 HA ASN A 6 9.176 7.983 1.786 1.00 0.00 H new ATOM 0 HB2 ASN A 6 9.509 5.963 3.270 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.861 6.559 3.244 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.934 3.180 0.910 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.842 4.616 0.423 1.00 0.00 H new ATOM 92 N ASN A 7 10.633 7.299 -0.318 1.00 0.00 N ATOM 93 CA ASN A 7 11.640 6.967 -1.340 1.00 0.00 C ATOM 94 C ASN A 7 11.639 8.015 -2.488 1.00 0.00 C ATOM 95 O ASN A 7 12.681 8.419 -2.993 1.00 0.00 O ATOM 96 CB ASN A 7 11.336 5.542 -1.882 1.00 0.00 C ATOM 97 CG ASN A 7 9.856 5.375 -2.256 1.00 0.00 C ATOM 98 OD1 ASN A 7 9.005 5.010 -1.451 1.00 0.00 O ATOM 99 ND2 ASN A 7 9.508 5.800 -3.453 1.00 0.00 N ATOM 0 H ASN A 7 10.211 8.213 -0.481 1.00 0.00 H new ATOM 0 HA ASN A 7 12.635 6.986 -0.895 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.956 5.347 -2.757 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.606 4.802 -1.129 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.523 5.828 -3.718 1.00 0.00 H new ATOM 0 HD22 ASN A 7 10.223 6.101 -4.115 1.00 0.00 H new ATOM 106 N THR A 8 10.430 8.416 -2.900 1.00 0.00 N ATOM 107 CA THR A 8 10.055 9.297 -4.016 1.00 0.00 C ATOM 108 C THR A 8 9.726 10.721 -3.549 1.00 0.00 C ATOM 109 O THR A 8 10.124 11.693 -4.183 1.00 0.00 O ATOM 110 CB THR A 8 8.792 8.742 -4.739 1.00 0.00 C ATOM 111 OG1 THR A 8 7.957 7.970 -3.889 1.00 0.00 O ATOM 112 CG2 THR A 8 9.134 7.895 -5.964 1.00 0.00 C ATOM 0 H THR A 8 9.598 8.096 -2.405 1.00 0.00 H new ATOM 0 HA THR A 8 10.915 9.328 -4.685 1.00 0.00 H new ATOM 0 HB THR A 8 8.254 9.636 -5.054 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.026 8.050 -4.185 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.215 7.536 -6.426 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.689 8.500 -6.681 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.743 7.044 -5.659 1.00 0.00 H new ATOM 120 N ARG A 9 8.920 10.835 -2.486 1.00 0.00 N ATOM 121 CA ARG A 9 8.296 12.069 -2.020 1.00 0.00 C ATOM 122 C ARG A 9 8.639 12.289 -0.535 1.00 0.00 C ATOM 123 O ARG A 9 8.774 11.338 0.233 1.00 0.00 O ATOM 124 CB ARG A 9 6.771 11.986 -2.245 1.00 0.00 C ATOM 125 CG ARG A 9 6.177 10.571 -2.208 1.00 0.00 C ATOM 126 CD ARG A 9 4.686 10.531 -2.531 1.00 0.00 C ATOM 127 NE ARG A 9 4.464 10.992 -3.909 1.00 0.00 N ATOM 128 CZ ARG A 9 4.418 10.305 -5.039 1.00 0.00 C ATOM 129 NH1 ARG A 9 4.497 8.990 -5.089 1.00 0.00 N ATOM 130 NH2 ARG A 9 4.304 10.996 -6.153 1.00 0.00 N ATOM 0 H ARG A 9 8.678 10.032 -1.906 1.00 0.00 H new ATOM 0 HA ARG A 9 8.676 12.922 -2.583 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.275 12.590 -1.485 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.538 12.435 -3.211 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.712 9.942 -2.919 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.339 10.143 -1.219 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.305 9.517 -2.411 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.136 11.162 -1.833 1.00 0.00 H new ATOM 0 HE ARG A 9 4.324 11.997 -4.010 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.599 8.452 -4.228 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.456 8.510 -5.988 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.255 12.014 -6.119 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.264 10.513 -7.051 1.00 0.00 H new ATOM 144 N LYS A 10 8.826 13.558 -0.155 1.00 0.00 N ATOM 145 CA LYS A 10 9.365 14.013 1.140 1.00 0.00 C ATOM 146 C LYS A 10 10.464 13.105 1.767 1.00 0.00 C ATOM 147 O LYS A 10 10.526 12.932 2.982 1.00 0.00 O ATOM 148 CB LYS A 10 8.180 14.295 2.084 1.00 0.00 C ATOM 149 CG LYS A 10 7.402 15.561 1.674 1.00 0.00 C ATOM 150 CD LYS A 10 6.063 15.596 2.427 1.00 0.00 C ATOM 151 CE LYS A 10 5.427 16.994 2.519 1.00 0.00 C ATOM 152 NZ LYS A 10 5.037 17.528 1.195 1.00 0.00 N ATOM 0 H LYS A 10 8.595 14.338 -0.771 1.00 0.00 H new ATOM 0 HA LYS A 10 9.922 14.933 0.962 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.505 13.439 2.084 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.548 14.410 3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.986 16.452 1.904 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.228 15.563 0.598 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.363 14.923 1.932 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.216 15.212 3.435 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.548 16.948 3.162 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.131 17.680 2.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.614 18.471 1.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.878 17.599 0.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.344 16.890 0.754 1.00 0.00 H new ATOM 166 N SER A 11 11.349 12.547 0.927 1.00 0.00 N ATOM 167 CA SER A 11 12.438 11.611 1.276 1.00 0.00 C ATOM 168 C SER A 11 13.400 11.437 0.082 1.00 0.00 C ATOM 169 O SER A 11 13.585 10.337 -0.436 1.00 0.00 O ATOM 170 CB SER A 11 11.856 10.254 1.737 1.00 0.00 C ATOM 171 OG SER A 11 11.297 10.309 3.036 1.00 0.00 O ATOM 0 H SER A 11 11.326 12.746 -0.073 1.00 0.00 H new ATOM 0 HA SER A 11 13.009 12.027 2.106 1.00 0.00 H new ATOM 0 HB2 SER A 11 11.090 9.934 1.030 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.644 9.501 1.717 1.00 0.00 H new ATOM 0 HG SER A 11 11.027 11.229 3.237 1.00 0.00 H new ATOM 177 N ILE A 12 13.994 12.547 -0.377 1.00 0.00 N ATOM 178 CA ILE A 12 14.752 12.638 -1.640 1.00 0.00 C ATOM 179 C ILE A 12 16.200 13.176 -1.513 1.00 0.00 C ATOM 180 O ILE A 12 16.989 13.093 -2.461 1.00 0.00 O ATOM 181 CB ILE A 12 13.943 13.469 -2.660 1.00 0.00 C ATOM 182 CG1 ILE A 12 12.428 13.593 -2.360 1.00 0.00 C ATOM 183 CG2 ILE A 12 14.162 12.916 -4.078 1.00 0.00 C ATOM 184 CD1 ILE A 12 11.676 14.494 -3.343 1.00 0.00 C ATOM 0 H ILE A 12 13.962 13.431 0.130 1.00 0.00 H new ATOM 0 HA ILE A 12 14.881 11.612 -1.985 1.00 0.00 H new ATOM 0 HB ILE A 12 14.330 14.484 -2.575 1.00 0.00 H new ATOM 0 HG12 ILE A 12 11.981 12.599 -2.377 1.00 0.00 H new ATOM 0 HG13 ILE A 12 12.298 13.983 -1.351 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.588 13.507 -4.792 1.00 0.00 H new ATOM 0 HG22 ILE A 12 15.221 12.970 -4.330 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.832 11.878 -4.119 1.00 0.00 H new ATOM 0 HD11 ILE A 12 10.622 14.532 -3.069 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.096 15.499 -3.309 1.00 0.00 H new ATOM 0 HD13 ILE A 12 11.774 14.093 -4.352 1.00 0.00 H new ATOM 196 N HIS A 13 16.523 13.751 -0.353 1.00 0.00 N ATOM 197 CA HIS A 13 17.686 14.543 0.019 1.00 0.00 C ATOM 198 C HIS A 13 19.010 13.793 0.287 1.00 0.00 C ATOM 199 O HIS A 13 19.805 13.553 -0.624 1.00 0.00 O ATOM 200 CB HIS A 13 17.225 15.412 1.211 1.00 0.00 C ATOM 201 CG HIS A 13 16.580 14.731 2.411 1.00 0.00 C ATOM 202 ND1 HIS A 13 16.144 15.458 3.510 1.00 0.00 N ATOM 203 CD2 HIS A 13 16.278 13.420 2.714 1.00 0.00 C ATOM 204 CE1 HIS A 13 15.614 14.591 4.388 1.00 0.00 C ATOM 205 NE2 HIS A 13 15.665 13.332 3.957 1.00 0.00 N ATOM 0 H HIS A 13 15.893 13.657 0.443 1.00 0.00 H new ATOM 0 HA HIS A 13 17.988 15.131 -0.848 1.00 0.00 H new ATOM 0 HB2 HIS A 13 18.093 15.964 1.572 1.00 0.00 H new ATOM 0 HB3 HIS A 13 16.517 16.147 0.829 1.00 0.00 H new ATOM 0 HD2 HIS A 13 16.489 12.577 2.073 1.00 0.00 H new ATOM 0 HE1 HIS A 13 15.193 14.883 5.339 1.00 0.00 H new ATOM 0 HE2 HIS A 13 15.330 12.494 4.432 1.00 0.00 H new ATOM 214 N ILE A 14 19.290 13.500 1.557 1.00 0.00 N ATOM 215 CA ILE A 14 20.588 13.004 2.040 1.00 0.00 C ATOM 216 C ILE A 14 21.733 13.967 1.609 1.00 0.00 C ATOM 217 O ILE A 14 21.610 15.179 1.770 1.00 0.00 O ATOM 218 CB ILE A 14 20.836 11.509 1.675 1.00 0.00 C ATOM 219 CG1 ILE A 14 19.580 10.622 1.540 1.00 0.00 C ATOM 220 CG2 ILE A 14 21.803 10.894 2.707 1.00 0.00 C ATOM 221 CD1 ILE A 14 19.001 10.155 2.877 1.00 0.00 C ATOM 0 H ILE A 14 18.603 13.603 2.304 1.00 0.00 H new ATOM 0 HA ILE A 14 20.572 13.008 3.130 1.00 0.00 H new ATOM 0 HB ILE A 14 21.261 11.527 0.672 1.00 0.00 H new ATOM 0 HG12 ILE A 14 18.814 11.175 0.997 1.00 0.00 H new ATOM 0 HG13 ILE A 14 19.828 9.748 0.938 1.00 0.00 H new ATOM 0 HG21 ILE A 14 21.982 9.848 2.459 1.00 0.00 H new ATOM 0 HG22 ILE A 14 22.747 11.438 2.690 1.00 0.00 H new ATOM 0 HG23 ILE A 14 21.364 10.961 3.702 1.00 0.00 H new ATOM 0 HD11 ILE A 14 18.121 9.537 2.697 1.00 0.00 H new ATOM 0 HD12 ILE A 14 19.750 9.572 3.414 1.00 0.00 H new ATOM 0 HD13 ILE A 14 18.719 11.022 3.474 1.00 0.00 H new ATOM 233 N GLY A 15 22.842 13.445 1.069 1.00 0.00 N ATOM 234 CA GLY A 15 23.927 14.213 0.454 1.00 0.00 C ATOM 235 C GLY A 15 25.216 13.385 0.422 1.00 0.00 C ATOM 236 O GLY A 15 25.549 12.826 -0.621 1.00 0.00 O ATOM 0 H GLY A 15 23.012 12.440 1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 15 23.648 14.502 -0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.092 15.133 1.014 1.00 0.00 H new ATOM 240 N PRO A 16 25.912 13.227 1.565 1.00 0.00 N ATOM 241 CA PRO A 16 27.010 12.270 1.688 1.00 0.00 C ATOM 242 C PRO A 16 26.494 10.836 1.488 1.00 0.00 C ATOM 243 O PRO A 16 26.940 10.096 0.616 1.00 0.00 O ATOM 244 CB PRO A 16 27.630 12.531 3.069 1.00 0.00 C ATOM 245 CG PRO A 16 26.488 13.152 3.882 1.00 0.00 C ATOM 246 CD PRO A 16 25.661 13.902 2.833 1.00 0.00 C ATOM 0 HA PRO A 16 27.775 12.391 0.921 1.00 0.00 H new ATOM 0 HB2 PRO A 16 27.988 11.608 3.526 1.00 0.00 H new ATOM 0 HB3 PRO A 16 28.484 13.206 3.001 1.00 0.00 H new ATOM 0 HG2 PRO A 16 25.896 12.389 4.388 1.00 0.00 H new ATOM 0 HG3 PRO A 16 26.865 13.826 4.652 1.00 0.00 H new ATOM 0 HD2 PRO A 16 24.600 13.880 3.084 1.00 0.00 H new ATOM 0 HD3 PRO A 16 25.954 14.950 2.782 1.00 0.00 H new ATOM 254 N GLY A 17 25.459 10.485 2.246 1.00 0.00 N ATOM 255 CA GLY A 17 24.800 9.175 2.235 1.00 0.00 C ATOM 256 C GLY A 17 23.911 8.860 1.025 1.00 0.00 C ATOM 257 O GLY A 17 22.978 8.060 1.133 1.00 0.00 O ATOM 0 H GLY A 17 25.036 11.130 2.914 1.00 0.00 H new ATOM 0 HA2 GLY A 17 25.570 8.406 2.300 1.00 0.00 H new ATOM 0 HA3 GLY A 17 24.191 9.093 3.135 1.00 0.00 H new ATOM 261 N ARG A 18 24.234 9.418 -0.148 1.00 0.00 N ATOM 262 CA ARG A 18 23.489 9.243 -1.399 1.00 0.00 C ATOM 263 C ARG A 18 23.345 7.770 -1.860 1.00 0.00 C ATOM 264 O ARG A 18 22.569 7.495 -2.772 1.00 0.00 O ATOM 265 CB ARG A 18 24.090 10.171 -2.479 1.00 0.00 C ATOM 266 CG ARG A 18 23.090 10.551 -3.587 1.00 0.00 C ATOM 267 CD ARG A 18 22.002 11.522 -3.086 1.00 0.00 C ATOM 268 NE ARG A 18 20.664 11.148 -3.589 1.00 0.00 N ATOM 269 CZ ARG A 18 19.556 11.864 -3.572 1.00 0.00 C ATOM 270 NH1 ARG A 18 19.541 13.083 -3.105 1.00 0.00 N ATOM 271 NH2 ARG A 18 18.413 11.334 -3.948 1.00 0.00 N ATOM 0 H ARG A 18 25.048 10.023 -0.255 1.00 0.00 H new ATOM 0 HA ARG A 18 22.456 9.539 -1.215 1.00 0.00 H new ATOM 0 HB2 ARG A 18 24.456 11.081 -2.003 1.00 0.00 H new ATOM 0 HB3 ARG A 18 24.952 9.679 -2.931 1.00 0.00 H new ATOM 0 HG2 ARG A 18 23.628 11.009 -4.417 1.00 0.00 H new ATOM 0 HG3 ARG A 18 22.618 9.647 -3.973 1.00 0.00 H new ATOM 0 HD2 ARG A 18 21.993 11.528 -1.996 1.00 0.00 H new ATOM 0 HD3 ARG A 18 22.242 12.535 -3.408 1.00 0.00 H new ATOM 0 HE ARG A 18 20.587 10.218 -4.002 1.00 0.00 H new ATOM 0 HH11 ARG A 18 20.398 13.501 -2.743 1.00 0.00 H new ATOM 0 HH12 ARG A 18 18.672 13.617 -3.102 1.00 0.00 H new ATOM 0 HH21 ARG A 18 18.378 10.362 -4.256 1.00 0.00 H new ATOM 0 HH22 ARG A 18 17.561 11.895 -3.932 1.00 0.00 H new ATOM 285 N ALA A 19 24.104 6.832 -1.264 1.00 0.00 N ATOM 286 CA ALA A 19 23.926 5.380 -1.414 1.00 0.00 C ATOM 287 C ALA A 19 23.625 4.606 -0.113 1.00 0.00 C ATOM 288 O ALA A 19 23.460 3.390 -0.184 1.00 0.00 O ATOM 289 CB ALA A 19 25.140 4.773 -2.116 1.00 0.00 C ATOM 0 H ALA A 19 24.880 7.073 -0.647 1.00 0.00 H new ATOM 0 HA ALA A 19 23.027 5.269 -2.020 1.00 0.00 H new ATOM 0 HB1 ALA A 19 24.999 3.697 -2.222 1.00 0.00 H new ATOM 0 HB2 ALA A 19 25.253 5.223 -3.102 1.00 0.00 H new ATOM 0 HB3 ALA A 19 26.036 4.965 -1.525 1.00 0.00 H new ATOM 295 N PHE A 20 23.524 5.257 1.060 1.00 0.00 N ATOM 296 CA PHE A 20 23.018 4.611 2.274 1.00 0.00 C ATOM 297 C PHE A 20 21.612 5.091 2.643 1.00 0.00 C ATOM 298 O PHE A 20 21.032 4.473 3.525 1.00 0.00 O ATOM 299 CB PHE A 20 23.995 4.694 3.467 1.00 0.00 C ATOM 300 CG PHE A 20 24.986 5.841 3.538 1.00 0.00 C ATOM 301 CD1 PHE A 20 26.171 5.766 2.769 1.00 0.00 C ATOM 302 CD2 PHE A 20 24.890 6.786 4.584 1.00 0.00 C ATOM 303 CE1 PHE A 20 27.247 6.637 3.034 1.00 0.00 C ATOM 304 CE2 PHE A 20 25.965 7.661 4.850 1.00 0.00 C ATOM 305 CZ PHE A 20 27.135 7.595 4.064 1.00 0.00 C ATOM 0 H PHE A 20 23.789 6.234 1.188 1.00 0.00 H new ATOM 0 HA PHE A 20 22.940 3.551 2.031 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.397 4.721 4.378 1.00 0.00 H new ATOM 0 HB3 PHE A 20 24.566 3.766 3.488 1.00 0.00 H new ATOM 0 HD1 PHE A 20 26.252 5.038 1.975 1.00 0.00 H new ATOM 0 HD2 PHE A 20 23.992 6.839 5.181 1.00 0.00 H new ATOM 0 HE1 PHE A 20 28.154 6.571 2.451 1.00 0.00 H new ATOM 0 HE2 PHE A 20 25.892 8.379 5.653 1.00 0.00 H new ATOM 0 HZ PHE A 20 27.948 8.281 4.252 1.00 0.00 H new ATOM 315 N TYR A 21 21.067 6.116 1.961 1.00 0.00 N ATOM 316 CA TYR A 21 19.678 6.621 1.918 1.00 0.00 C ATOM 317 C TYR A 21 18.783 6.621 3.162 1.00 0.00 C ATOM 318 O TYR A 21 17.640 7.065 3.081 1.00 0.00 O ATOM 319 CB TYR A 21 18.935 5.802 0.842 1.00 0.00 C ATOM 320 CG TYR A 21 18.975 6.406 -0.521 1.00 0.00 C ATOM 321 CD1 TYR A 21 18.516 7.733 -0.703 1.00 0.00 C ATOM 322 CD2 TYR A 21 19.613 5.728 -1.580 1.00 0.00 C ATOM 323 CE1 TYR A 21 18.892 8.449 -1.855 1.00 0.00 C ATOM 324 CE2 TYR A 21 19.922 6.428 -2.759 1.00 0.00 C ATOM 325 CZ TYR A 21 19.686 7.814 -2.823 1.00 0.00 C ATOM 326 OH TYR A 21 20.311 8.536 -3.792 1.00 0.00 O ATOM 0 H TYR A 21 21.661 6.679 1.353 1.00 0.00 H new ATOM 0 HA TYR A 21 19.832 7.686 1.743 1.00 0.00 H new ATOM 0 HB2 TYR A 21 19.369 4.803 0.798 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.895 5.684 1.145 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.880 8.194 0.039 1.00 0.00 H new ATOM 0 HD2 TYR A 21 19.862 4.681 -1.486 1.00 0.00 H new ATOM 0 HE1 TYR A 21 18.574 9.472 -1.992 1.00 0.00 H new ATOM 0 HE2 TYR A 21 20.337 5.907 -3.609 1.00 0.00 H new ATOM 0 HH TYR A 21 21.200 8.159 -3.958 1.00 0.00 H new ATOM 336 N THR A 22 19.284 6.164 4.298 1.00 0.00 N ATOM 337 CA THR A 22 18.500 5.781 5.468 1.00 0.00 C ATOM 338 C THR A 22 17.732 4.483 5.160 1.00 0.00 C ATOM 339 O THR A 22 16.941 4.418 4.219 1.00 0.00 O ATOM 340 CB THR A 22 17.578 6.878 6.022 1.00 0.00 C ATOM 341 OG1 THR A 22 16.319 6.922 5.397 1.00 0.00 O ATOM 342 CG2 THR A 22 18.194 8.279 5.963 1.00 0.00 C ATOM 0 H THR A 22 20.287 6.044 4.439 1.00 0.00 H new ATOM 0 HA THR A 22 19.210 5.613 6.278 1.00 0.00 H new ATOM 0 HB THR A 22 17.446 6.591 7.065 1.00 0.00 H new ATOM 0 HG1 THR A 22 16.429 7.175 4.457 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.489 9.004 6.370 1.00 0.00 H new ATOM 0 HG22 THR A 22 19.113 8.298 6.549 1.00 0.00 H new ATOM 0 HG23 THR A 22 18.419 8.534 4.928 1.00 0.00 H new ATOM 350 N THR A 23 17.917 3.449 5.985 1.00 0.00 N ATOM 351 CA THR A 23 17.363 2.097 5.790 1.00 0.00 C ATOM 352 C THR A 23 15.859 2.168 5.534 1.00 0.00 C ATOM 353 O THR A 23 15.383 1.766 4.476 1.00 0.00 O ATOM 354 CB THR A 23 17.636 1.223 7.022 1.00 0.00 C ATOM 355 OG1 THR A 23 17.436 1.956 8.216 1.00 0.00 O ATOM 356 CG2 THR A 23 19.074 0.699 6.947 1.00 0.00 C ATOM 0 H THR A 23 18.474 3.527 6.836 1.00 0.00 H new ATOM 0 HA THR A 23 17.850 1.651 4.923 1.00 0.00 H new ATOM 0 HB THR A 23 16.939 0.385 7.031 1.00 0.00 H new ATOM 0 HG1 THR A 23 17.614 1.379 8.988 1.00 0.00 H new ATOM 0 HG21 THR A 23 19.280 0.076 7.817 1.00 0.00 H new ATOM 0 HG22 THR A 23 19.199 0.108 6.040 1.00 0.00 H new ATOM 0 HG23 THR A 23 19.767 1.540 6.930 1.00 0.00 H new ATOM 364 N GLY A 24 15.129 2.764 6.472 1.00 0.00 N ATOM 365 CA GLY A 24 13.725 3.160 6.307 1.00 0.00 C ATOM 366 C GLY A 24 13.337 3.611 4.875 1.00 0.00 C ATOM 367 O GLY A 24 12.285 3.206 4.383 1.00 0.00 O ATOM 0 H GLY A 24 15.503 2.993 7.393 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.090 2.321 6.592 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.508 3.973 6.999 1.00 0.00 H new ATOM 371 N GLU A 25 14.181 4.394 4.176 1.00 0.00 N ATOM 372 CA GLU A 25 13.902 4.852 2.802 1.00 0.00 C ATOM 373 C GLU A 25 14.095 3.757 1.748 1.00 0.00 C ATOM 374 O GLU A 25 13.206 3.431 0.966 1.00 0.00 O ATOM 375 CB GLU A 25 14.823 6.026 2.442 1.00 0.00 C ATOM 376 CG GLU A 25 14.256 6.773 1.225 1.00 0.00 C ATOM 377 CD GLU A 25 15.000 8.047 0.838 1.00 0.00 C ATOM 378 OE1 GLU A 25 15.269 8.895 1.680 1.00 0.00 O ATOM 379 OE2 GLU A 25 15.220 8.221 -0.487 1.00 0.00 O ATOM 0 H GLU A 25 15.072 4.726 4.546 1.00 0.00 H new ATOM 0 HA GLU A 25 12.854 5.150 2.792 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.911 6.706 3.290 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.826 5.660 2.222 1.00 0.00 H new ATOM 0 HG2 GLU A 25 14.259 6.096 0.370 1.00 0.00 H new ATOM 0 HG3 GLU A 25 13.215 7.027 1.427 1.00 0.00 H new ATOM 387 N ILE A 26 15.313 3.220 1.704 1.00 0.00 N ATOM 388 CA ILE A 26 15.763 2.188 0.771 1.00 0.00 C ATOM 389 C ILE A 26 14.866 0.935 0.868 1.00 0.00 C ATOM 390 O ILE A 26 14.372 0.419 -0.132 1.00 0.00 O ATOM 391 CB ILE A 26 17.278 1.877 0.969 1.00 0.00 C ATOM 392 CG1 ILE A 26 17.932 2.562 2.179 1.00 0.00 C ATOM 393 CG2 ILE A 26 18.063 2.274 -0.281 1.00 0.00 C ATOM 394 CD1 ILE A 26 19.403 2.245 2.447 1.00 0.00 C ATOM 0 H ILE A 26 16.049 3.507 2.349 1.00 0.00 H new ATOM 0 HA ILE A 26 15.661 2.563 -0.247 1.00 0.00 H new ATOM 0 HB ILE A 26 17.316 0.804 1.156 1.00 0.00 H new ATOM 0 HG12 ILE A 26 17.836 3.640 2.050 1.00 0.00 H new ATOM 0 HG13 ILE A 26 17.361 2.295 3.068 1.00 0.00 H new ATOM 0 HG21 ILE A 26 19.120 2.053 -0.132 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.692 1.712 -1.138 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.938 3.341 -0.465 1.00 0.00 H new ATOM 0 HD11 ILE A 26 19.739 2.793 3.327 1.00 0.00 H new ATOM 0 HD12 ILE A 26 19.519 1.175 2.619 1.00 0.00 H new ATOM 0 HD13 ILE A 26 20.002 2.541 1.585 1.00 0.00 H new ATOM 406 N ILE A 27 14.577 0.511 2.101 1.00 0.00 N ATOM 407 CA ILE A 27 13.587 -0.516 2.442 1.00 0.00 C ATOM 408 C ILE A 27 12.184 -0.015 2.044 1.00 0.00 C ATOM 409 O ILE A 27 11.446 -0.713 1.347 1.00 0.00 O ATOM 410 CB ILE A 27 13.719 -0.934 3.921 1.00 0.00 C ATOM 411 CG1 ILE A 27 14.981 -1.800 4.180 1.00 0.00 C ATOM 412 CG2 ILE A 27 12.494 -1.745 4.386 1.00 0.00 C ATOM 413 CD1 ILE A 27 16.318 -1.285 3.615 1.00 0.00 C ATOM 0 H ILE A 27 15.046 0.889 2.924 1.00 0.00 H new ATOM 0 HA ILE A 27 13.768 -1.429 1.875 1.00 0.00 H new ATOM 0 HB ILE A 27 13.796 -0.003 4.482 1.00 0.00 H new ATOM 0 HG12 ILE A 27 15.093 -1.919 5.258 1.00 0.00 H new ATOM 0 HG13 ILE A 27 14.800 -2.792 3.767 1.00 0.00 H new ATOM 0 HG21 ILE A 27 12.618 -2.024 5.432 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.594 -1.140 4.276 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.402 -2.645 3.779 1.00 0.00 H new ATOM 0 HD11 ILE A 27 17.114 -1.985 3.869 1.00 0.00 H new ATOM 0 HD12 ILE A 27 16.245 -1.196 2.531 1.00 0.00 H new ATOM 0 HD13 ILE A 27 16.543 -0.309 4.045 1.00 0.00 H new ATOM 425 N GLY A 28 11.839 1.228 2.422 1.00 0.00 N ATOM 426 CA GLY A 28 10.665 1.967 1.952 1.00 0.00 C ATOM 427 C GLY A 28 10.333 1.705 0.469 1.00 0.00 C ATOM 428 O GLY A 28 9.258 1.184 0.156 1.00 0.00 O ATOM 0 H GLY A 28 12.395 1.762 3.090 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.804 1.695 2.563 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.834 3.034 2.096 1.00 0.00 H new ATOM 432 N ASP A 29 11.305 1.974 -0.409 1.00 0.00 N ATOM 433 CA ASP A 29 11.355 1.662 -1.832 1.00 0.00 C ATOM 434 C ASP A 29 11.196 0.175 -2.121 1.00 0.00 C ATOM 435 O ASP A 29 10.317 -0.230 -2.873 1.00 0.00 O ATOM 436 CB ASP A 29 12.688 2.169 -2.418 1.00 0.00 C ATOM 437 CG ASP A 29 12.593 2.336 -3.931 1.00 0.00 C ATOM 438 OD1 ASP A 29 13.139 1.531 -4.673 1.00 0.00 O ATOM 439 OD2 ASP A 29 11.826 3.359 -4.374 1.00 0.00 O ATOM 0 H ASP A 29 12.151 2.459 -0.109 1.00 0.00 H new ATOM 0 HA ASP A 29 10.512 2.166 -2.304 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.952 3.122 -1.959 1.00 0.00 H new ATOM 0 HB3 ASP A 29 13.486 1.467 -2.176 1.00 0.00 H new ATOM 445 N ILE A 30 12.084 -0.620 -1.531 1.00 0.00 N ATOM 446 CA ILE A 30 12.229 -2.053 -1.793 1.00 0.00 C ATOM 447 C ILE A 30 10.908 -2.843 -1.708 1.00 0.00 C ATOM 448 O ILE A 30 10.765 -3.813 -2.448 1.00 0.00 O ATOM 449 CB ILE A 30 13.374 -2.627 -0.933 1.00 0.00 C ATOM 450 CG1 ILE A 30 14.729 -2.362 -1.626 1.00 0.00 C ATOM 451 CG2 ILE A 30 13.226 -4.122 -0.594 1.00 0.00 C ATOM 452 CD1 ILE A 30 15.940 -2.598 -0.713 1.00 0.00 C ATOM 0 H ILE A 30 12.745 -0.276 -0.835 1.00 0.00 H new ATOM 0 HA ILE A 30 12.511 -2.178 -2.838 1.00 0.00 H new ATOM 0 HB ILE A 30 13.327 -2.107 0.024 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.813 -3.006 -2.501 1.00 0.00 H new ATOM 0 HG13 ILE A 30 14.750 -1.333 -1.985 1.00 0.00 H new ATOM 0 HG21 ILE A 30 14.073 -4.443 0.012 1.00 0.00 H new ATOM 0 HG22 ILE A 30 12.302 -4.279 -0.038 1.00 0.00 H new ATOM 0 HG23 ILE A 30 13.199 -4.703 -1.516 1.00 0.00 H new ATOM 0 HD11 ILE A 30 16.857 -2.393 -1.265 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.880 -1.935 0.150 1.00 0.00 H new ATOM 0 HD13 ILE A 30 15.944 -3.634 -0.375 1.00 0.00 H new ATOM 464 N ARG A 31 9.894 -2.394 -0.945 1.00 0.00 N ATOM 465 CA ARG A 31 8.554 -3.006 -1.022 1.00 0.00 C ATOM 466 C ARG A 31 7.996 -3.061 -2.469 1.00 0.00 C ATOM 467 O ARG A 31 7.292 -4.007 -2.818 1.00 0.00 O ATOM 468 CB ARG A 31 7.520 -2.322 -0.102 1.00 0.00 C ATOM 469 CG ARG A 31 7.572 -2.737 1.383 1.00 0.00 C ATOM 470 CD ARG A 31 8.597 -1.953 2.200 1.00 0.00 C ATOM 471 NE ARG A 31 8.316 -0.508 2.098 1.00 0.00 N ATOM 472 CZ ARG A 31 7.603 0.283 2.877 1.00 0.00 C ATOM 473 NH1 ARG A 31 7.211 -0.102 4.066 1.00 0.00 N ATOM 474 NH2 ARG A 31 7.324 1.486 2.428 1.00 0.00 N ATOM 0 H ARG A 31 9.973 -1.625 -0.280 1.00 0.00 H new ATOM 0 HA ARG A 31 8.704 -4.026 -0.669 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.662 -1.243 -0.164 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.522 -2.535 -0.486 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.585 -2.600 1.825 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.805 -3.800 1.447 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.562 -2.267 3.243 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.603 -2.164 1.838 1.00 0.00 H new ATOM 0 HE ARG A 31 8.742 -0.046 1.295 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.456 -1.031 4.408 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.661 0.527 4.650 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.656 1.777 1.509 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.775 2.129 2.999 1.00 0.00 H new ATOM 488 N GLN A 32 8.309 -2.078 -3.330 1.00 0.00 N ATOM 489 CA GLN A 32 7.972 -2.124 -4.752 1.00 0.00 C ATOM 490 C GLN A 32 8.842 -3.096 -5.581 1.00 0.00 C ATOM 491 O GLN A 32 8.476 -3.495 -6.683 1.00 0.00 O ATOM 492 CB GLN A 32 7.968 -0.711 -5.341 1.00 0.00 C ATOM 493 CG GLN A 32 9.310 -0.251 -5.946 1.00 0.00 C ATOM 494 CD GLN A 32 9.257 1.234 -6.260 1.00 0.00 C ATOM 495 OE1 GLN A 32 10.142 2.013 -5.931 1.00 0.00 O ATOM 496 NE2 GLN A 32 8.166 1.670 -6.858 1.00 0.00 N ATOM 0 H GLN A 32 8.804 -1.230 -3.053 1.00 0.00 H new ATOM 0 HA GLN A 32 6.966 -2.538 -4.817 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.202 -0.659 -6.114 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.680 -0.009 -4.559 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.122 -0.455 -5.248 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.521 -0.816 -6.854 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.435 1.012 -7.128 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.053 2.665 -7.051 1.00 0.00 H new ATOM 505 N ALA A 33 10.021 -3.458 -5.072 1.00 0.00 N ATOM 506 CA ALA A 33 11.065 -4.177 -5.796 1.00 0.00 C ATOM 507 C ALA A 33 11.011 -5.716 -5.683 1.00 0.00 C ATOM 508 O ALA A 33 11.927 -6.387 -6.155 1.00 0.00 O ATOM 509 CB ALA A 33 12.408 -3.580 -5.366 1.00 0.00 C ATOM 0 H ALA A 33 10.282 -3.250 -4.108 1.00 0.00 H new ATOM 0 HA ALA A 33 10.905 -4.033 -6.865 1.00 0.00 H new ATOM 0 HB1 ALA A 33 13.217 -4.092 -5.887 1.00 0.00 H new ATOM 0 HB2 ALA A 33 12.431 -2.519 -5.614 1.00 0.00 H new ATOM 0 HB3 ALA A 33 12.533 -3.703 -4.290 1.00 0.00 H new ATOM 515 N HIS A 34 9.926 -6.288 -5.135 1.00 0.00 N ATOM 516 CA HIS A 34 9.630 -7.725 -5.153 1.00 0.00 C ATOM 517 C HIS A 34 8.611 -8.126 -6.246 1.00 0.00 C ATOM 518 O HIS A 34 8.100 -9.243 -6.255 1.00 0.00 O ATOM 519 CB HIS A 34 9.173 -8.180 -3.755 1.00 0.00 C ATOM 520 CG HIS A 34 10.122 -7.799 -2.645 1.00 0.00 C ATOM 521 ND1 HIS A 34 11.232 -8.554 -2.300 1.00 0.00 N ATOM 522 CD2 HIS A 34 10.163 -6.700 -1.825 1.00 0.00 C ATOM 523 CE1 HIS A 34 11.859 -7.910 -1.302 1.00 0.00 C ATOM 524 NE2 HIS A 34 11.248 -6.777 -0.956 1.00 0.00 N ATOM 0 H HIS A 34 9.210 -5.744 -4.653 1.00 0.00 H new ATOM 0 HA HIS A 34 10.552 -8.244 -5.415 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.194 -7.749 -3.546 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.050 -9.263 -3.759 1.00 0.00 H new ATOM 0 HD1 HIS A 34 11.519 -9.435 -2.725 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.452 -5.887 -1.850 1.00 0.00 H new ATOM 0 HE1 HIS A 34 12.761 -8.271 -0.831 1.00 0.00 H new ATOM 533 N CYS A 35 8.307 -7.200 -7.161 1.00 0.00 N ATOM 534 CA CYS A 35 7.231 -7.257 -8.135 1.00 0.00 C ATOM 535 C CYS A 35 7.611 -8.011 -9.426 1.00 0.00 C ATOM 536 O CYS A 35 8.221 -7.448 -10.329 1.00 0.00 O ATOM 537 CB CYS A 35 6.786 -5.807 -8.370 1.00 0.00 C ATOM 538 SG CYS A 35 5.105 -5.628 -9.015 1.00 0.00 S ATOM 539 OXT CYS A 35 7.237 -9.310 -9.518 1.00 0.00 O ATOM 0 H CYS A 35 8.846 -6.338 -7.240 1.00 0.00 H new ATOM 0 HA CYS A 35 6.399 -7.848 -7.754 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.860 -5.262 -7.429 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.480 -5.336 -9.066 1.00 0.00 H new