USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 429 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 28 CYS SG : rot -169:sc= -3.56! USER MOD Set 1.2: A 37 LYS NZ :NH3+ 171:sc= 0.353 (180deg=-0.368) USER MOD Set 2.1: A 24 THR OG1 : rot 44:sc= 0.387 USER MOD Set 2.2: A 65 ASN : amide:sc= -0.671 K(o=-0.28,f=-8.5!) USER MOD Set 3.1: A 2 THR OG1 : rot 95:sc= 1.18 USER MOD Set 3.2: A 12 SER OG : rot 180:sc= -0.911 USER MOD Single : A 1 ILE N :NH3+ 142:sc=-0.00361 (180deg=-0.32) USER MOD Single : A 4 TYR OH : rot 109:sc= 0.281 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot -96:sc= 0.936 USER MOD Single : A 11 THR OG1 : rot -72:sc= 0.0468 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.289 X(o=-0.29,f=-0.69) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -141:sc= -0.048 (180deg=-1.83!) USER MOD Single : A 26 THR OG1 : rot 25:sc= -1.48! USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot -103:sc= 0.967 USER MOD Single : A 54 GLN : amide:sc= -13! C(o=-13!,f=-8.8!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.789 4.535 -0.248 1.00 0.29 N ATOM 2 CA ILE A 1 14.457 4.448 -0.899 1.00 0.23 C ATOM 3 C ILE A 1 13.352 4.903 0.045 1.00 0.20 C ATOM 4 O ILE A 1 13.465 4.769 1.262 1.00 0.27 O ATOM 5 CB ILE A 1 14.152 3.010 -1.363 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.775 2.943 -2.038 1.00 0.20 C ATOM 7 CG2 ILE A 1 14.231 2.046 -0.185 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.364 1.547 -2.454 1.00 0.19 C ATOM 0 H1 ILE A 1 16.372 3.724 -0.540 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.258 5.419 -0.533 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.672 4.523 0.785 1.00 0.29 H new ATOM 0 HA ILE A 1 14.487 5.107 -1.766 1.00 0.23 H new ATOM 0 HB ILE A 1 14.901 2.713 -2.097 1.00 0.22 H new ATOM 0 HG12 ILE A 1 12.026 3.343 -1.354 1.00 0.20 H new ATOM 0 HG13 ILE A 1 12.780 3.587 -2.917 1.00 0.20 H new ATOM 0 HG21 ILE A 1 14.013 1.034 -0.527 1.00 0.28 H new ATOM 0 HG22 ILE A 1 15.233 2.076 0.243 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.503 2.337 0.573 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.381 1.582 -2.923 1.00 0.19 H new ATOM 0 HD12 ILE A 1 13.090 1.150 -3.163 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.324 0.902 -1.576 1.00 0.19 H new ATOM 22 N THR A 2 12.286 5.441 -0.532 1.00 0.18 N ATOM 23 CA THR A 2 11.151 5.913 0.232 1.00 0.17 C ATOM 24 C THR A 2 9.857 5.307 -0.298 1.00 0.20 C ATOM 25 O THR A 2 9.811 4.809 -1.422 1.00 0.27 O ATOM 26 CB THR A 2 11.045 7.442 0.168 1.00 0.19 C ATOM 27 OG1 THR A 2 11.275 7.895 -1.171 1.00 0.26 O ATOM 28 CG2 THR A 2 12.042 8.093 1.110 1.00 0.19 C ATOM 0 H THR A 2 12.189 5.560 -1.540 1.00 0.18 H new ATOM 0 HA THR A 2 11.302 5.605 1.267 1.00 0.17 H new ATOM 0 HB THR A 2 10.040 7.727 0.477 1.00 0.19 H new ATOM 0 HG1 THR A 2 10.417 8.006 -1.631 1.00 0.26 H new ATOM 0 HG21 THR A 2 11.948 9.177 1.047 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.842 7.770 2.132 1.00 0.19 H new ATOM 0 HG23 THR A 2 13.053 7.800 0.829 1.00 0.19 H new ATOM 36 N CYS A 3 8.812 5.352 0.517 1.00 0.16 N ATOM 37 CA CYS A 3 7.511 4.814 0.124 1.00 0.19 C ATOM 38 C CYS A 3 6.391 5.636 0.756 1.00 0.19 C ATOM 39 O CYS A 3 6.620 6.353 1.729 1.00 0.27 O ATOM 40 CB CYS A 3 7.374 3.346 0.547 1.00 0.24 C ATOM 41 SG CYS A 3 8.913 2.375 0.434 1.00 0.41 S ATOM 0 H CYS A 3 8.837 5.754 1.454 1.00 0.16 H new ATOM 0 HA CYS A 3 7.435 4.871 -0.962 1.00 0.19 H new ATOM 0 HB2 CYS A 3 7.012 3.310 1.575 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.615 2.872 -0.075 1.00 0.24 H new ATOM 46 N TYR A 4 5.184 5.545 0.199 1.00 0.16 N ATOM 47 CA TYR A 4 4.050 6.284 0.737 1.00 0.18 C ATOM 48 C TYR A 4 3.237 5.425 1.690 1.00 0.23 C ATOM 49 O TYR A 4 2.954 4.264 1.404 1.00 0.26 O ATOM 50 CB TYR A 4 3.167 6.777 -0.402 1.00 0.20 C ATOM 51 CG TYR A 4 3.775 7.913 -1.191 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.286 9.041 -0.556 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.836 7.859 -2.574 1.00 0.33 C ATOM 54 CE1 TYR A 4 4.836 10.080 -1.281 1.00 0.36 C ATOM 55 CE2 TYR A 4 4.383 8.893 -3.308 1.00 0.35 C ATOM 56 CZ TYR A 4 4.880 10.002 -2.657 1.00 0.28 C ATOM 57 OH TYR A 4 5.428 11.035 -3.382 1.00 0.35 O ATOM 0 H TYR A 4 4.970 4.972 -0.617 1.00 0.16 H new ATOM 0 HA TYR A 4 4.433 7.138 1.295 1.00 0.18 H new ATOM 0 HB2 TYR A 4 2.962 5.946 -1.077 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.209 7.101 0.006 1.00 0.20 H new ATOM 0 HD1 TYR A 4 4.252 9.105 0.522 1.00 0.31 H new ATOM 0 HD2 TYR A 4 3.448 6.992 -3.088 1.00 0.33 H new ATOM 0 HE1 TYR A 4 5.229 10.948 -0.773 1.00 0.36 H new ATOM 0 HE2 TYR A 4 4.421 8.833 -4.386 1.00 0.35 H new ATOM 0 HH TYR A 4 6.285 10.749 -3.762 1.00 0.35 H new ATOM 67 N LYS A 5 2.883 5.997 2.836 1.00 0.32 N ATOM 68 CA LYS A 5 2.081 5.280 3.820 1.00 0.40 C ATOM 69 C LYS A 5 0.616 5.246 3.393 1.00 0.49 C ATOM 70 O LYS A 5 0.258 5.787 2.352 1.00 0.86 O ATOM 71 CB LYS A 5 2.215 5.923 5.203 1.00 0.58 C ATOM 72 CG LYS A 5 3.605 5.786 5.812 1.00 0.92 C ATOM 73 CD LYS A 5 4.073 4.338 5.817 1.00 1.68 C ATOM 74 CE LYS A 5 5.370 4.169 6.591 1.00 2.11 C ATOM 75 NZ LYS A 5 5.966 2.819 6.389 1.00 2.69 N ATOM 0 H LYS A 5 3.137 6.948 3.105 1.00 0.32 H new ATOM 0 HA LYS A 5 2.452 4.257 3.879 1.00 0.40 H new ATOM 0 HB2 LYS A 5 1.964 6.981 5.127 1.00 0.58 H new ATOM 0 HB3 LYS A 5 1.487 5.470 5.876 1.00 0.58 H new ATOM 0 HG2 LYS A 5 4.312 6.396 5.249 1.00 0.92 H new ATOM 0 HG3 LYS A 5 3.596 6.170 6.832 1.00 0.92 H new ATOM 0 HD2 LYS A 5 3.301 3.708 6.258 1.00 1.68 H new ATOM 0 HD3 LYS A 5 4.214 3.998 4.791 1.00 1.68 H new ATOM 0 HE2 LYS A 5 6.083 4.931 6.276 1.00 2.11 H new ATOM 0 HE3 LYS A 5 5.182 4.328 7.653 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 6.849 2.744 6.934 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 5.297 2.092 6.713 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 6.169 2.677 5.379 1.00 2.69 H new ATOM 89 N THR A 6 -0.221 4.594 4.193 1.00 0.46 N ATOM 90 CA THR A 6 -1.647 4.482 3.894 1.00 0.50 C ATOM 91 C THR A 6 -2.474 5.629 4.492 1.00 0.60 C ATOM 92 O THR A 6 -3.292 6.227 3.792 1.00 0.64 O ATOM 93 CB THR A 6 -2.213 3.143 4.409 1.00 0.57 C ATOM 94 OG1 THR A 6 -1.654 2.058 3.663 1.00 1.51 O ATOM 95 CG2 THR A 6 -3.733 3.111 4.305 1.00 1.08 C ATOM 0 H THR A 6 0.064 4.133 5.057 1.00 0.46 H new ATOM 0 HA THR A 6 -1.729 4.534 2.808 1.00 0.50 H new ATOM 0 HB THR A 6 -1.940 3.042 5.460 1.00 0.57 H new ATOM 0 HG1 THR A 6 -2.270 1.803 2.945 1.00 1.51 H new ATOM 0 HG21 THR A 6 -4.103 2.155 4.675 1.00 1.08 H new ATOM 0 HG22 THR A 6 -4.156 3.919 4.902 1.00 1.08 H new ATOM 0 HG23 THR A 6 -4.029 3.236 3.263 1.00 1.08 H new ATOM 103 N PRO A 7 -2.286 5.949 5.792 1.00 0.71 N ATOM 104 CA PRO A 7 -3.050 7.006 6.471 1.00 0.85 C ATOM 105 C PRO A 7 -3.206 8.289 5.660 1.00 0.81 C ATOM 106 O PRO A 7 -2.458 8.542 4.719 1.00 0.76 O ATOM 107 CB PRO A 7 -2.234 7.265 7.734 1.00 0.97 C ATOM 108 CG PRO A 7 -1.609 5.951 8.040 1.00 1.03 C ATOM 109 CD PRO A 7 -1.317 5.310 6.710 1.00 0.76 C ATOM 0 HA PRO A 7 -4.078 6.691 6.650 1.00 0.85 H new ATOM 0 HB2 PRO A 7 -1.481 8.036 7.571 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -2.866 7.606 8.554 1.00 0.97 H new ATOM 0 HG2 PRO A 7 -0.695 6.079 8.620 1.00 1.03 H new ATOM 0 HG3 PRO A 7 -2.279 5.329 8.634 1.00 1.03 H new ATOM 0 HD2 PRO A 7 -0.289 5.490 6.396 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -1.454 4.229 6.748 1.00 0.76 H new ATOM 117 N ILE A 8 -4.193 9.095 6.054 1.00 0.89 N ATOM 118 CA ILE A 8 -4.489 10.363 5.391 1.00 0.90 C ATOM 119 C ILE A 8 -3.223 11.144 5.031 1.00 0.81 C ATOM 120 O ILE A 8 -3.078 11.586 3.891 1.00 0.77 O ATOM 121 CB ILE A 8 -5.394 11.238 6.279 1.00 1.04 C ATOM 122 CG1 ILE A 8 -6.725 10.527 6.531 1.00 1.15 C ATOM 123 CG2 ILE A 8 -5.608 12.610 5.651 1.00 1.08 C ATOM 124 CD1 ILE A 8 -7.621 10.463 5.317 1.00 1.82 C ATOM 0 H ILE A 8 -4.808 8.886 6.841 1.00 0.89 H new ATOM 0 HA ILE A 8 -5.005 10.117 4.463 1.00 0.90 H new ATOM 0 HB ILE A 8 -4.901 11.392 7.239 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -6.525 9.513 6.877 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -7.254 11.040 7.335 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -6.250 13.209 6.296 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -4.646 13.109 5.531 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -6.081 12.494 4.676 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -8.545 9.945 5.574 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -7.853 11.474 4.982 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -7.113 9.924 4.518 1.00 1.82 H new ATOM 136 N PRO A 9 -2.294 11.345 5.990 1.00 0.81 N ATOM 137 CA PRO A 9 -1.048 12.077 5.734 1.00 0.75 C ATOM 138 C PRO A 9 -0.051 11.279 4.904 1.00 0.61 C ATOM 139 O PRO A 9 1.144 11.285 5.198 1.00 0.56 O ATOM 140 CB PRO A 9 -0.491 12.309 7.134 1.00 0.84 C ATOM 141 CG PRO A 9 -0.992 11.147 7.911 1.00 0.89 C ATOM 142 CD PRO A 9 -2.381 10.909 7.400 1.00 0.90 C ATOM 0 HA PRO A 9 -1.227 12.987 5.161 1.00 0.75 H new ATOM 0 HB2 PRO A 9 0.598 12.348 7.130 1.00 0.84 H new ATOM 0 HB3 PRO A 9 -0.842 13.252 7.553 1.00 0.84 H new ATOM 0 HG2 PRO A 9 -0.361 10.271 7.762 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -0.996 11.359 8.980 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -2.667 9.860 7.482 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -3.120 11.485 7.956 1.00 0.90 H new ATOM 150 N ILE A 10 -0.542 10.578 3.883 1.00 0.58 N ATOM 151 CA ILE A 10 0.322 9.799 3.012 1.00 0.46 C ATOM 152 C ILE A 10 1.579 10.584 2.670 1.00 0.36 C ATOM 153 O ILE A 10 1.550 11.518 1.868 1.00 0.40 O ATOM 154 CB ILE A 10 -0.398 9.374 1.713 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.293 8.168 1.985 1.00 0.68 C ATOM 156 CG2 ILE A 10 0.609 9.049 0.616 1.00 0.54 C ATOM 157 CD1 ILE A 10 -2.680 8.289 1.402 1.00 0.61 C ATOM 0 H ILE A 10 -1.532 10.537 3.643 1.00 0.58 H new ATOM 0 HA ILE A 10 0.595 8.894 3.555 1.00 0.46 H new ATOM 0 HB ILE A 10 -1.015 10.205 1.371 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -0.816 7.276 1.579 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -1.374 8.024 3.062 1.00 0.68 H new ATOM 0 HG21 ILE A 10 0.078 8.752 -0.289 1.00 0.54 H new ATOM 0 HG22 ILE A 10 1.217 9.929 0.408 1.00 0.54 H new ATOM 0 HG23 ILE A 10 1.253 8.233 0.943 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -3.254 7.393 1.639 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -3.178 9.161 1.826 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -2.611 8.401 0.320 1.00 0.61 H new ATOM 169 N THR A 11 2.678 10.203 3.303 1.00 0.30 N ATOM 170 CA THR A 11 3.948 10.867 3.086 1.00 0.27 C ATOM 171 C THR A 11 5.013 9.873 2.657 1.00 0.22 C ATOM 172 O THR A 11 4.834 8.658 2.785 1.00 0.24 O ATOM 173 CB THR A 11 4.426 11.596 4.357 1.00 0.33 C ATOM 174 OG1 THR A 11 4.247 10.756 5.502 1.00 0.38 O ATOM 175 CG2 THR A 11 3.671 12.903 4.552 1.00 0.39 C ATOM 0 H THR A 11 2.713 9.434 3.973 1.00 0.30 H new ATOM 0 HA THR A 11 3.793 11.599 2.294 1.00 0.27 H new ATOM 0 HB THR A 11 5.485 11.825 4.239 1.00 0.33 H new ATOM 0 HG1 THR A 11 3.292 10.692 5.714 1.00 0.38 H new ATOM 0 HG21 THR A 11 4.027 13.398 5.456 1.00 0.39 H new ATOM 0 HG22 THR A 11 3.839 13.552 3.693 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.605 12.697 4.648 1.00 0.39 H new ATOM 183 N SER A 12 6.111 10.403 2.138 1.00 0.21 N ATOM 184 CA SER A 12 7.224 9.583 1.689 1.00 0.20 C ATOM 185 C SER A 12 8.298 9.515 2.767 1.00 0.25 C ATOM 186 O SER A 12 8.772 10.545 3.245 1.00 0.37 O ATOM 187 CB SER A 12 7.809 10.147 0.394 1.00 0.26 C ATOM 188 OG SER A 12 9.171 9.793 0.248 1.00 0.58 O ATOM 0 H SER A 12 6.254 11.406 2.017 1.00 0.21 H new ATOM 0 HA SER A 12 6.858 8.574 1.496 1.00 0.20 H new ATOM 0 HB2 SER A 12 7.241 9.773 -0.457 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.711 11.233 0.391 1.00 0.26 H new ATOM 0 HG SER A 12 9.518 10.166 -0.589 1.00 0.58 H new ATOM 194 N GLU A 13 8.674 8.300 3.147 1.00 0.19 N ATOM 195 CA GLU A 13 9.685 8.115 4.185 1.00 0.26 C ATOM 196 C GLU A 13 10.602 6.945 3.864 1.00 0.19 C ATOM 197 O GLU A 13 10.205 5.994 3.190 1.00 0.16 O ATOM 198 CB GLU A 13 9.026 7.906 5.550 1.00 0.36 C ATOM 199 CG GLU A 13 8.210 6.627 5.658 1.00 1.32 C ATOM 200 CD GLU A 13 6.946 6.663 4.823 1.00 1.92 C ATOM 201 OE1 GLU A 13 6.266 7.710 4.820 1.00 2.36 O ATOM 202 OE2 GLU A 13 6.634 5.642 4.176 1.00 2.55 O ATOM 0 H GLU A 13 8.300 7.435 2.758 1.00 0.19 H new ATOM 0 HA GLU A 13 10.290 9.021 4.219 1.00 0.26 H new ATOM 0 HB2 GLU A 13 9.800 7.896 6.317 1.00 0.36 H new ATOM 0 HB3 GLU A 13 8.378 8.756 5.762 1.00 0.36 H new ATOM 0 HG2 GLU A 13 8.823 5.783 5.344 1.00 1.32 H new ATOM 0 HG3 GLU A 13 7.945 6.458 6.702 1.00 1.32 H new ATOM 209 N THR A 14 11.834 7.022 4.358 1.00 0.23 N ATOM 210 CA THR A 14 12.818 5.975 4.125 1.00 0.20 C ATOM 211 C THR A 14 12.509 4.735 4.954 1.00 0.21 C ATOM 212 O THR A 14 11.912 4.824 6.027 1.00 0.24 O ATOM 213 CB THR A 14 14.241 6.463 4.447 1.00 0.23 C ATOM 214 OG1 THR A 14 14.483 7.723 3.812 1.00 0.29 O ATOM 215 CG2 THR A 14 15.275 5.450 3.977 1.00 0.25 C ATOM 0 H THR A 14 12.173 7.801 4.923 1.00 0.23 H new ATOM 0 HA THR A 14 12.765 5.717 3.067 1.00 0.20 H new ATOM 0 HB THR A 14 14.327 6.578 5.527 1.00 0.23 H new ATOM 0 HG1 THR A 14 15.390 8.027 4.024 1.00 0.29 H new ATOM 0 HG21 THR A 14 16.275 5.814 4.214 1.00 0.25 H new ATOM 0 HG22 THR A 14 15.107 4.498 4.480 1.00 0.25 H new ATOM 0 HG23 THR A 14 15.185 5.312 2.900 1.00 0.25 H new ATOM 223 N CYS A 15 12.919 3.579 4.447 1.00 0.23 N ATOM 224 CA CYS A 15 12.678 2.313 5.126 1.00 0.29 C ATOM 225 C CYS A 15 13.742 2.016 6.174 1.00 0.28 C ATOM 226 O CYS A 15 14.678 2.790 6.374 1.00 0.29 O ATOM 227 CB CYS A 15 12.653 1.177 4.111 1.00 0.35 C ATOM 228 SG CYS A 15 11.427 1.383 2.787 1.00 0.81 S ATOM 0 H CYS A 15 13.422 3.493 3.564 1.00 0.23 H new ATOM 0 HA CYS A 15 11.715 2.394 5.630 1.00 0.29 H new ATOM 0 HB2 CYS A 15 13.642 1.084 3.663 1.00 0.35 H new ATOM 0 HB3 CYS A 15 12.451 0.242 4.634 1.00 0.35 H new ATOM 233 N ALA A 16 13.575 0.878 6.835 1.00 0.34 N ATOM 234 CA ALA A 16 14.510 0.428 7.856 1.00 0.36 C ATOM 235 C ALA A 16 15.720 -0.233 7.201 1.00 0.32 C ATOM 236 O ALA A 16 15.665 -0.595 6.026 1.00 0.29 O ATOM 237 CB ALA A 16 13.812 -0.548 8.794 1.00 0.39 C ATOM 0 H ALA A 16 12.791 0.244 6.679 1.00 0.34 H new ATOM 0 HA ALA A 16 14.855 1.286 8.433 1.00 0.36 H new ATOM 0 HB1 ALA A 16 14.514 -0.884 9.558 1.00 0.39 H new ATOM 0 HB2 ALA A 16 12.966 -0.053 9.271 1.00 0.39 H new ATOM 0 HB3 ALA A 16 13.456 -1.407 8.226 1.00 0.39 H new ATOM 243 N PRO A 17 16.838 -0.396 7.934 1.00 0.38 N ATOM 244 CA PRO A 17 18.037 -1.029 7.381 1.00 0.40 C ATOM 245 C PRO A 17 17.762 -2.454 6.919 1.00 0.35 C ATOM 246 O PRO A 17 17.273 -3.284 7.685 1.00 0.36 O ATOM 247 CB PRO A 17 19.033 -1.024 8.545 1.00 0.50 C ATOM 248 CG PRO A 17 18.206 -0.810 9.769 1.00 0.61 C ATOM 249 CD PRO A 17 17.030 0.018 9.333 1.00 0.47 C ATOM 0 HA PRO A 17 18.405 -0.502 6.501 1.00 0.40 H new ATOM 0 HB2 PRO A 17 19.580 -1.965 8.599 1.00 0.50 H new ATOM 0 HB3 PRO A 17 19.773 -0.232 8.427 1.00 0.50 H new ATOM 0 HG2 PRO A 17 17.879 -1.761 10.191 1.00 0.61 H new ATOM 0 HG3 PRO A 17 18.779 -0.298 10.543 1.00 0.61 H new ATOM 0 HD2 PRO A 17 16.147 -0.184 9.939 1.00 0.47 H new ATOM 0 HD3 PRO A 17 17.235 1.085 9.414 1.00 0.47 H new ATOM 257 N GLY A 18 18.080 -2.728 5.659 1.00 0.36 N ATOM 258 CA GLY A 18 17.856 -4.050 5.106 1.00 0.35 C ATOM 259 C GLY A 18 16.754 -4.060 4.064 1.00 0.32 C ATOM 260 O GLY A 18 16.739 -4.913 3.175 1.00 0.34 O ATOM 0 H GLY A 18 18.490 -2.057 5.010 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.780 -4.415 4.658 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.598 -4.739 5.910 1.00 0.35 H new ATOM 264 N GLN A 19 15.827 -3.111 4.172 1.00 0.28 N ATOM 265 CA GLN A 19 14.717 -3.012 3.229 1.00 0.26 C ATOM 266 C GLN A 19 15.180 -2.367 1.928 1.00 0.20 C ATOM 267 O GLN A 19 16.294 -1.847 1.847 1.00 0.41 O ATOM 268 CB GLN A 19 13.573 -2.196 3.831 1.00 0.40 C ATOM 269 CG GLN A 19 13.381 -2.410 5.316 1.00 0.48 C ATOM 270 CD GLN A 19 12.702 -3.724 5.641 1.00 0.59 C ATOM 271 OE1 GLN A 19 13.360 -4.728 5.914 1.00 1.44 O ATOM 272 NE2 GLN A 19 11.377 -3.726 5.595 1.00 0.53 N ATOM 0 H GLN A 19 15.823 -2.400 4.903 1.00 0.28 H new ATOM 0 HA GLN A 19 14.359 -4.020 3.018 1.00 0.26 H new ATOM 0 HB2 GLN A 19 13.759 -1.138 3.648 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.647 -2.451 3.315 1.00 0.40 H new ATOM 0 HG2 GLN A 19 14.352 -2.377 5.811 1.00 0.48 H new ATOM 0 HG3 GLN A 19 12.788 -1.591 5.722 1.00 0.48 H new ATOM 0 HE21 GLN A 19 10.873 -2.870 5.364 1.00 0.53 H new ATOM 0 HE22 GLN A 19 10.861 -4.584 5.790 1.00 0.53 H new ATOM 281 N ASN A 20 14.322 -2.399 0.911 1.00 0.19 N ATOM 282 CA ASN A 20 14.659 -1.814 -0.383 1.00 0.21 C ATOM 283 C ASN A 20 13.447 -1.749 -1.312 1.00 0.17 C ATOM 284 O ASN A 20 13.529 -1.187 -2.404 1.00 0.21 O ATOM 285 CB ASN A 20 15.774 -2.623 -1.044 1.00 0.36 C ATOM 286 CG ASN A 20 16.301 -1.968 -2.306 1.00 1.26 C ATOM 287 OD1 ASN A 20 15.812 -2.228 -3.405 1.00 2.05 O ATOM 288 ND2 ASN A 20 17.306 -1.113 -2.155 1.00 2.02 N ATOM 0 H ASN A 20 13.395 -2.821 0.957 1.00 0.19 H new ATOM 0 HA ASN A 20 14.997 -0.793 -0.206 1.00 0.21 H new ATOM 0 HB2 ASN A 20 16.593 -2.751 -0.336 1.00 0.36 H new ATOM 0 HB3 ASN A 20 15.402 -3.619 -1.284 1.00 0.36 H new ATOM 0 HD21 ASN A 20 17.702 -0.643 -2.969 1.00 2.02 H new ATOM 0 HD22 ASN A 20 17.681 -0.926 -1.225 1.00 2.02 H new ATOM 295 N LEU A 21 12.326 -2.328 -0.889 1.00 0.18 N ATOM 296 CA LEU A 21 11.118 -2.326 -1.705 1.00 0.18 C ATOM 297 C LEU A 21 9.907 -1.841 -0.926 1.00 0.21 C ATOM 298 O LEU A 21 9.887 -1.868 0.297 1.00 0.39 O ATOM 299 CB LEU A 21 10.829 -3.728 -2.229 1.00 0.21 C ATOM 300 CG LEU A 21 11.639 -4.152 -3.447 1.00 0.70 C ATOM 301 CD1 LEU A 21 11.417 -5.624 -3.720 1.00 1.20 C ATOM 302 CD2 LEU A 21 11.249 -3.324 -4.656 1.00 1.31 C ATOM 0 H LEU A 21 12.230 -2.802 0.009 1.00 0.18 H new ATOM 0 HA LEU A 21 11.298 -1.641 -2.534 1.00 0.18 H new ATOM 0 HB2 LEU A 21 11.012 -4.442 -1.426 1.00 0.21 H new ATOM 0 HB3 LEU A 21 9.770 -3.793 -2.478 1.00 0.21 H new ATOM 0 HG LEU A 21 12.697 -3.984 -3.246 1.00 0.70 H new ATOM 0 HD11 LEU A 21 11.998 -5.924 -4.592 1.00 1.20 H new ATOM 0 HD12 LEU A 21 11.734 -6.206 -2.855 1.00 1.20 H new ATOM 0 HD13 LEU A 21 10.359 -5.803 -3.910 1.00 1.20 H new ATOM 0 HD21 LEU A 21 11.837 -3.639 -5.518 1.00 1.31 H new ATOM 0 HD22 LEU A 21 10.189 -3.466 -4.868 1.00 1.31 H new ATOM 0 HD23 LEU A 21 11.440 -2.270 -4.452 1.00 1.31 H new ATOM 314 N CYS A 22 8.895 -1.410 -1.660 1.00 0.20 N ATOM 315 CA CYS A 22 7.653 -0.939 -1.065 1.00 0.21 C ATOM 316 C CYS A 22 6.513 -1.823 -1.551 1.00 0.20 C ATOM 317 O CYS A 22 6.556 -2.326 -2.674 1.00 0.31 O ATOM 318 CB CYS A 22 7.391 0.521 -1.447 1.00 0.24 C ATOM 319 SG CYS A 22 8.874 1.582 -1.437 1.00 0.35 S ATOM 0 H CYS A 22 8.909 -1.376 -2.679 1.00 0.20 H new ATOM 0 HA CYS A 22 7.727 -0.993 0.021 1.00 0.21 H new ATOM 0 HB2 CYS A 22 6.946 0.549 -2.442 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.657 0.938 -0.758 1.00 0.24 H new ATOM 324 N TYR A 23 5.494 -2.020 -0.723 1.00 0.21 N ATOM 325 CA TYR A 23 4.379 -2.864 -1.116 1.00 0.20 C ATOM 326 C TYR A 23 3.052 -2.146 -0.961 1.00 0.19 C ATOM 327 O TYR A 23 2.869 -1.315 -0.068 1.00 0.20 O ATOM 328 CB TYR A 23 4.358 -4.177 -0.319 1.00 0.22 C ATOM 329 CG TYR A 23 4.058 -4.020 1.156 1.00 0.21 C ATOM 330 CD1 TYR A 23 2.754 -3.828 1.615 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.079 -4.078 2.096 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.484 -3.699 2.959 1.00 0.23 C ATOM 333 CE2 TYR A 23 4.817 -3.949 3.444 1.00 0.23 C ATOM 334 CZ TYR A 23 3.517 -3.760 3.873 1.00 0.23 C ATOM 335 OH TYR A 23 3.251 -3.632 5.217 1.00 0.25 O ATOM 0 H TYR A 23 5.419 -1.613 0.209 1.00 0.21 H new ATOM 0 HA TYR A 23 4.522 -3.100 -2.170 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.613 -4.840 -0.758 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.325 -4.667 -0.428 1.00 0.22 H new ATOM 0 HD1 TYR A 23 1.943 -3.780 0.904 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.096 -4.227 1.765 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.469 -3.551 3.297 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.624 -3.995 4.161 1.00 0.23 H new ATOM 0 HH TYR A 23 4.087 -3.699 5.724 1.00 0.25 H new ATOM 345 N THR A 24 2.139 -2.480 -1.855 1.00 0.18 N ATOM 346 CA THR A 24 0.800 -1.917 -1.852 1.00 0.18 C ATOM 347 C THR A 24 -0.221 -3.037 -1.711 1.00 0.16 C ATOM 348 O THR A 24 -0.414 -3.832 -2.626 1.00 0.18 O ATOM 349 CB THR A 24 0.511 -1.120 -3.140 1.00 0.22 C ATOM 350 OG1 THR A 24 1.433 -0.030 -3.259 1.00 0.26 O ATOM 351 CG2 THR A 24 -0.915 -0.585 -3.144 1.00 0.25 C ATOM 0 H THR A 24 2.305 -3.151 -2.605 1.00 0.18 H new ATOM 0 HA THR A 24 0.728 -1.230 -1.009 1.00 0.18 H new ATOM 0 HB THR A 24 0.630 -1.794 -3.988 1.00 0.22 H new ATOM 0 HG1 THR A 24 2.335 -0.339 -3.033 1.00 0.26 H new ATOM 0 HG21 THR A 24 -1.092 -0.027 -4.064 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.616 -1.417 -3.084 1.00 0.25 H new ATOM 0 HG23 THR A 24 -1.059 0.073 -2.287 1.00 0.25 H new ATOM 359 N LYS A 25 -0.873 -3.084 -0.561 1.00 0.16 N ATOM 360 CA LYS A 25 -1.856 -4.118 -0.273 1.00 0.17 C ATOM 361 C LYS A 25 -3.256 -3.634 -0.613 1.00 0.16 C ATOM 362 O LYS A 25 -3.766 -2.734 0.035 1.00 0.19 O ATOM 363 CB LYS A 25 -1.800 -4.474 1.216 1.00 0.23 C ATOM 364 CG LYS A 25 -1.964 -5.952 1.516 1.00 0.35 C ATOM 365 CD LYS A 25 -0.718 -6.722 1.128 1.00 0.60 C ATOM 366 CE LYS A 25 -0.307 -7.721 2.195 1.00 0.69 C ATOM 367 NZ LYS A 25 0.731 -8.662 1.693 1.00 0.75 N ATOM 0 H LYS A 25 -0.738 -2.412 0.195 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.626 -4.995 -0.879 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.846 -4.138 1.621 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -2.581 -3.921 1.738 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -2.167 -6.092 2.578 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -2.823 -6.345 0.973 1.00 0.35 H new ATOM 0 HD2 LYS A 25 -0.895 -7.247 0.189 1.00 0.60 H new ATOM 0 HD3 LYS A 25 0.100 -6.023 0.953 1.00 0.60 H new ATOM 0 HE2 LYS A 25 0.075 -7.188 3.066 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -1.181 -8.284 2.524 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 0.543 -9.616 2.062 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 0.708 -8.682 0.653 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 1.669 -8.346 2.012 1.00 0.75 H new ATOM 381 N THR A 26 -3.879 -4.235 -1.617 1.00 0.18 N ATOM 382 CA THR A 26 -5.225 -3.836 -2.005 1.00 0.21 C ATOM 383 C THR A 26 -6.237 -4.900 -1.603 1.00 0.24 C ATOM 384 O THR A 26 -6.104 -6.068 -1.970 1.00 0.28 O ATOM 385 CB THR A 26 -5.335 -3.567 -3.517 1.00 0.26 C ATOM 386 OG1 THR A 26 -5.124 -4.776 -4.250 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.323 -2.518 -3.956 1.00 0.31 C ATOM 0 H THR A 26 -3.480 -4.992 -2.172 1.00 0.18 H new ATOM 0 HA THR A 26 -5.444 -2.907 -1.479 1.00 0.21 H new ATOM 0 HB THR A 26 -6.337 -3.191 -3.722 1.00 0.26 H new ATOM 0 HG1 THR A 26 -5.342 -5.545 -3.683 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.420 -2.345 -5.028 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.508 -1.587 -3.420 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.315 -2.870 -3.735 1.00 0.31 H new ATOM 395 N TRP A 27 -7.250 -4.489 -0.847 1.00 0.25 N ATOM 396 CA TRP A 27 -8.275 -5.413 -0.376 1.00 0.31 C ATOM 397 C TRP A 27 -9.591 -4.684 -0.086 1.00 0.37 C ATOM 398 O TRP A 27 -9.655 -3.447 -0.055 1.00 0.38 O ATOM 399 CB TRP A 27 -7.784 -6.147 0.883 1.00 0.32 C ATOM 400 CG TRP A 27 -7.124 -5.228 1.865 1.00 0.30 C ATOM 401 CD1 TRP A 27 -7.397 -3.911 2.027 1.00 0.31 C ATOM 402 CD2 TRP A 27 -6.092 -5.538 2.813 1.00 0.32 C ATOM 403 NE1 TRP A 27 -6.599 -3.372 2.992 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.794 -4.346 3.500 1.00 0.32 C ATOM 405 CE3 TRP A 27 -5.389 -6.694 3.151 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -4.832 -4.274 4.497 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -4.432 -6.618 4.147 1.00 0.39 C ATOM 408 CH2 TRP A 27 -4.162 -5.417 4.808 1.00 0.39 C ATOM 0 H TRP A 27 -7.383 -3.523 -0.548 1.00 0.25 H new ATOM 0 HA TRP A 27 -8.463 -6.141 -1.165 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -8.629 -6.641 1.364 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -7.081 -6.928 0.593 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -8.143 -3.364 1.469 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -6.604 -2.395 3.286 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -5.587 -7.628 2.646 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -4.623 -3.345 5.007 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -3.882 -7.506 4.420 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -3.407 -5.395 5.580 1.00 0.39 H new ATOM 419 N CYS A 28 -10.631 -5.475 0.145 1.00 0.45 N ATOM 420 CA CYS A 28 -11.965 -4.954 0.424 1.00 0.54 C ATOM 421 C CYS A 28 -12.839 -6.027 1.072 1.00 0.62 C ATOM 422 O CYS A 28 -13.132 -7.050 0.452 1.00 0.64 O ATOM 423 CB CYS A 28 -12.622 -4.480 -0.872 1.00 0.59 C ATOM 424 SG CYS A 28 -12.815 -2.675 -0.998 1.00 1.31 S ATOM 0 H CYS A 28 -10.575 -6.493 0.145 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.867 -4.115 1.113 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -12.027 -4.830 -1.716 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -13.604 -4.945 -0.959 1.00 0.59 H new ATOM 0 HG CYS A 28 -13.579 -2.390 -2.010 1.00 1.31 H new ATOM 534 N LYS A 37 -12.858 1.242 0.537 1.00 0.68 N ATOM 535 CA LYS A 37 -11.743 0.431 0.091 1.00 0.57 C ATOM 536 C LYS A 37 -10.530 0.671 0.977 1.00 0.52 C ATOM 537 O LYS A 37 -10.237 1.810 1.344 1.00 0.60 O ATOM 538 CB LYS A 37 -11.402 0.758 -1.364 1.00 0.62 C ATOM 539 CG LYS A 37 -12.561 0.546 -2.327 1.00 0.84 C ATOM 540 CD LYS A 37 -12.132 0.746 -3.774 1.00 1.27 C ATOM 541 CE LYS A 37 -11.159 -0.334 -4.226 1.00 1.92 C ATOM 542 NZ LYS A 37 -11.760 -1.693 -4.140 1.00 2.59 N ATOM 0 HA LYS A 37 -12.026 -0.619 0.160 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -11.074 1.796 -1.427 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -10.562 0.139 -1.679 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -12.960 -0.461 -2.201 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -13.366 1.240 -2.086 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -13.011 0.737 -4.419 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -11.666 1.725 -3.884 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -10.850 -0.138 -5.253 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -10.261 -0.295 -3.610 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -11.128 -2.382 -4.596 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -11.891 -1.952 -3.141 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -12.681 -1.696 -4.623 1.00 2.59 H new ATOM 556 N VAL A 38 -9.827 -0.399 1.321 1.00 0.44 N ATOM 557 CA VAL A 38 -8.651 -0.281 2.173 1.00 0.42 C ATOM 558 C VAL A 38 -7.405 -0.739 1.436 1.00 0.33 C ATOM 559 O VAL A 38 -7.477 -1.583 0.544 1.00 0.29 O ATOM 560 CB VAL A 38 -8.813 -1.090 3.477 1.00 0.50 C ATOM 561 CG1 VAL A 38 -7.655 -0.835 4.438 1.00 1.00 C ATOM 562 CG2 VAL A 38 -10.133 -0.744 4.137 1.00 1.21 C ATOM 0 H VAL A 38 -10.047 -1.350 1.027 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.545 0.772 2.434 1.00 0.42 H new ATOM 0 HB VAL A 38 -8.805 -2.150 3.223 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -7.800 -1.420 5.346 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -6.718 -1.127 3.964 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -7.619 0.225 4.691 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -10.241 -1.318 5.057 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -10.156 0.321 4.369 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -10.953 -0.985 3.460 1.00 1.21 H new ATOM 572 N ILE A 39 -6.269 -0.151 1.788 1.00 0.33 N ATOM 573 CA ILE A 39 -5.001 -0.503 1.167 1.00 0.28 C ATOM 574 C ILE A 39 -3.838 -0.284 2.137 1.00 0.33 C ATOM 575 O ILE A 39 -3.623 0.827 2.610 1.00 0.55 O ATOM 576 CB ILE A 39 -4.767 0.302 -0.134 1.00 0.32 C ATOM 577 CG1 ILE A 39 -5.715 -0.178 -1.236 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.321 0.184 -0.589 1.00 0.36 C ATOM 579 CD1 ILE A 39 -5.666 0.662 -2.493 1.00 0.40 C ATOM 0 H ILE A 39 -6.201 0.574 2.502 1.00 0.33 H new ATOM 0 HA ILE A 39 -5.048 -1.561 0.910 1.00 0.28 H new ATOM 0 HB ILE A 39 -4.975 1.352 0.072 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.469 -1.209 -1.490 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -6.734 -0.179 -0.850 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.180 0.758 -1.505 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -2.662 0.573 0.188 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -3.083 -0.863 -0.776 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -6.364 0.260 -3.227 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -5.941 1.689 -2.255 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -4.657 0.643 -2.904 1.00 0.40 H new ATOM 591 N GLU A 40 -3.086 -1.350 2.424 1.00 0.22 N ATOM 592 CA GLU A 40 -1.955 -1.268 3.355 1.00 0.24 C ATOM 593 C GLU A 40 -0.626 -1.067 2.629 1.00 0.26 C ATOM 594 O GLU A 40 -0.221 -1.898 1.823 1.00 0.54 O ATOM 595 CB GLU A 40 -1.873 -2.543 4.199 1.00 0.28 C ATOM 596 CG GLU A 40 -0.839 -2.472 5.311 1.00 0.62 C ATOM 597 CD GLU A 40 -0.800 -3.732 6.154 1.00 1.31 C ATOM 598 OE1 GLU A 40 -0.059 -4.669 5.787 1.00 2.21 O ATOM 599 OE2 GLU A 40 -1.512 -3.784 7.178 1.00 1.43 O ATOM 0 H GLU A 40 -3.238 -2.277 2.027 1.00 0.22 H new ATOM 0 HA GLU A 40 -2.130 -0.402 3.994 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -2.851 -2.743 4.636 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -1.637 -3.385 3.548 1.00 0.28 H new ATOM 0 HG2 GLU A 40 0.145 -2.300 4.876 1.00 0.62 H new ATOM 0 HG3 GLU A 40 -1.058 -1.618 5.951 1.00 0.62 H new ATOM 606 N LEU A 41 0.062 0.026 2.941 1.00 0.19 N ATOM 607 CA LEU A 41 1.350 0.318 2.320 1.00 0.22 C ATOM 608 C LEU A 41 2.481 0.110 3.317 1.00 0.21 C ATOM 609 O LEU A 41 2.284 0.230 4.526 1.00 0.29 O ATOM 610 CB LEU A 41 1.381 1.752 1.786 1.00 0.34 C ATOM 611 CG LEU A 41 0.167 2.160 0.947 1.00 0.36 C ATOM 612 CD1 LEU A 41 0.394 3.509 0.287 1.00 1.06 C ATOM 613 CD2 LEU A 41 -0.138 1.106 -0.105 1.00 1.30 C ATOM 0 H LEU A 41 -0.249 0.723 3.618 1.00 0.19 H new ATOM 0 HA LEU A 41 1.486 -0.368 1.484 1.00 0.22 H new ATOM 0 HB2 LEU A 41 1.466 2.436 2.631 1.00 0.34 H new ATOM 0 HB3 LEU A 41 2.279 1.879 1.182 1.00 0.34 H new ATOM 0 HG LEU A 41 -0.690 2.243 1.616 1.00 0.36 H new ATOM 0 HD11 LEU A 41 -0.482 3.777 -0.303 1.00 1.06 H new ATOM 0 HD12 LEU A 41 0.560 4.266 1.054 1.00 1.06 H new ATOM 0 HD13 LEU A 41 1.267 3.454 -0.364 1.00 1.06 H new ATOM 0 HD21 LEU A 41 -1.004 1.416 -0.690 1.00 1.30 H new ATOM 0 HD22 LEU A 41 0.722 0.990 -0.764 1.00 1.30 H new ATOM 0 HD23 LEU A 41 -0.351 0.155 0.384 1.00 1.30 H new ATOM 625 N GLY A 42 3.668 -0.203 2.806 1.00 0.21 N ATOM 626 CA GLY A 42 4.805 -0.424 3.681 1.00 0.22 C ATOM 627 C GLY A 42 6.098 -0.668 2.929 1.00 0.20 C ATOM 628 O GLY A 42 6.255 -0.231 1.788 1.00 0.24 O ATOM 0 H GLY A 42 3.862 -0.307 1.810 1.00 0.21 H new ATOM 0 HA2 GLY A 42 4.928 0.442 4.332 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.599 -1.279 4.324 1.00 0.22 H new ATOM 632 N CYS A 43 7.025 -1.369 3.575 1.00 0.21 N ATOM 633 CA CYS A 43 8.319 -1.671 2.974 1.00 0.21 C ATOM 634 C CYS A 43 8.722 -3.115 3.260 1.00 0.17 C ATOM 635 O CYS A 43 8.301 -3.698 4.259 1.00 0.22 O ATOM 636 CB CYS A 43 9.380 -0.715 3.518 1.00 0.26 C ATOM 637 SG CYS A 43 10.828 -0.513 2.435 1.00 1.25 S ATOM 0 H CYS A 43 6.903 -1.739 4.518 1.00 0.21 H new ATOM 0 HA CYS A 43 8.239 -1.543 1.895 1.00 0.21 H new ATOM 0 HB2 CYS A 43 8.924 0.261 3.681 1.00 0.26 H new ATOM 0 HB3 CYS A 43 9.715 -1.077 4.490 1.00 0.26 H new ATOM 642 N ALA A 44 9.538 -3.687 2.379 1.00 0.19 N ATOM 643 CA ALA A 44 9.991 -5.060 2.541 1.00 0.19 C ATOM 644 C ALA A 44 11.238 -5.321 1.710 1.00 0.18 C ATOM 645 O ALA A 44 11.384 -4.794 0.608 1.00 0.20 O ATOM 646 CB ALA A 44 8.877 -6.020 2.164 1.00 0.23 C ATOM 0 H ALA A 44 9.897 -3.219 1.547 1.00 0.19 H new ATOM 0 HA ALA A 44 10.251 -5.221 3.587 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.223 -7.046 2.288 1.00 0.23 H new ATOM 0 HB2 ALA A 44 8.015 -5.848 2.808 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.592 -5.856 1.125 1.00 0.23 H new ATOM 652 N ALA A 45 12.139 -6.132 2.251 1.00 0.19 N ATOM 653 CA ALA A 45 13.379 -6.464 1.562 1.00 0.21 C ATOM 654 C ALA A 45 13.101 -7.062 0.191 1.00 0.20 C ATOM 655 O ALA A 45 13.927 -6.964 -0.717 1.00 0.22 O ATOM 656 CB ALA A 45 14.202 -7.427 2.401 1.00 0.24 C ATOM 0 H ALA A 45 12.034 -6.572 3.165 1.00 0.19 H new ATOM 0 HA ALA A 45 13.946 -5.544 1.419 1.00 0.21 H new ATOM 0 HB1 ALA A 45 15.126 -7.668 1.876 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.439 -6.964 3.359 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.632 -8.341 2.570 1.00 0.24 H new ATOM 662 N THR A 46 11.931 -7.676 0.047 1.00 0.19 N ATOM 663 CA THR A 46 11.547 -8.300 -1.211 1.00 0.21 C ATOM 664 C THR A 46 10.035 -8.294 -1.404 1.00 0.20 C ATOM 665 O THR A 46 9.275 -8.372 -0.438 1.00 0.22 O ATOM 666 CB THR A 46 12.042 -9.755 -1.284 1.00 0.24 C ATOM 667 OG1 THR A 46 11.712 -10.447 -0.075 1.00 0.25 O ATOM 668 CG2 THR A 46 13.545 -9.815 -1.517 1.00 0.31 C ATOM 0 H THR A 46 11.233 -7.754 0.787 1.00 0.19 H new ATOM 0 HA THR A 46 12.013 -7.712 -2.002 1.00 0.21 H new ATOM 0 HB THR A 46 11.546 -10.237 -2.126 1.00 0.24 H new ATOM 0 HG1 THR A 46 12.029 -11.373 -0.131 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.865 -10.856 -1.564 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.788 -9.318 -2.456 1.00 0.31 H new ATOM 0 HG23 THR A 46 14.060 -9.314 -0.698 1.00 0.31 H new ATOM 676 N CYS A 47 9.609 -8.187 -2.663 1.00 0.21 N ATOM 677 CA CYS A 47 8.192 -8.193 -3.010 1.00 0.24 C ATOM 678 C CYS A 47 7.449 -9.301 -2.257 1.00 0.25 C ATOM 679 O CYS A 47 7.744 -10.482 -2.443 1.00 0.32 O ATOM 680 CB CYS A 47 8.033 -8.399 -4.518 1.00 0.29 C ATOM 681 SG CYS A 47 6.308 -8.407 -5.099 1.00 0.32 S ATOM 0 H CYS A 47 10.233 -8.094 -3.464 1.00 0.21 H new ATOM 0 HA CYS A 47 7.762 -7.233 -2.722 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.575 -7.610 -5.039 1.00 0.29 H new ATOM 0 HB3 CYS A 47 8.501 -9.344 -4.795 1.00 0.29 H new ATOM 686 N PRO A 48 6.476 -8.941 -1.396 1.00 0.27 N ATOM 687 CA PRO A 48 5.706 -9.919 -0.622 1.00 0.33 C ATOM 688 C PRO A 48 4.608 -10.578 -1.454 1.00 0.36 C ATOM 689 O PRO A 48 4.253 -10.088 -2.526 1.00 0.36 O ATOM 690 CB PRO A 48 5.107 -9.064 0.491 1.00 0.38 C ATOM 691 CG PRO A 48 4.889 -7.747 -0.153 1.00 0.49 C ATOM 692 CD PRO A 48 6.040 -7.557 -1.104 1.00 0.35 C ATOM 0 HA PRO A 48 6.317 -10.748 -0.264 1.00 0.33 H new ATOM 0 HB2 PRO A 48 4.174 -9.487 0.862 1.00 0.38 H new ATOM 0 HB3 PRO A 48 5.782 -8.986 1.343 1.00 0.38 H new ATOM 0 HG2 PRO A 48 3.937 -7.724 -0.683 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.860 -6.949 0.589 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.731 -7.034 -2.009 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.841 -6.970 -0.654 1.00 0.35 H new ATOM 700 N THR A 49 4.073 -11.688 -0.954 1.00 0.42 N ATOM 701 CA THR A 49 3.026 -12.419 -1.663 1.00 0.49 C ATOM 702 C THR A 49 1.672 -12.295 -0.974 1.00 0.50 C ATOM 703 O THR A 49 1.586 -11.963 0.208 1.00 0.54 O ATOM 704 CB THR A 49 3.378 -13.912 -1.798 1.00 0.63 C ATOM 705 OG1 THR A 49 3.892 -14.410 -0.558 1.00 0.69 O ATOM 706 CG2 THR A 49 4.398 -14.128 -2.904 1.00 0.68 C ATOM 0 H THR A 49 4.346 -12.101 -0.062 1.00 0.42 H new ATOM 0 HA THR A 49 2.959 -11.967 -2.653 1.00 0.49 H new ATOM 0 HB THR A 49 2.469 -14.456 -2.054 1.00 0.63 H new ATOM 0 HG1 THR A 49 4.111 -15.360 -0.653 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.632 -15.190 -2.981 1.00 0.68 H new ATOM 0 HG22 THR A 49 3.988 -13.777 -3.851 1.00 0.68 H new ATOM 0 HG23 THR A 49 5.307 -13.572 -2.674 1.00 0.68 H new ATOM 714 N VAL A 50 0.618 -12.570 -1.737 1.00 0.54 N ATOM 715 CA VAL A 50 -0.748 -12.504 -1.227 1.00 0.58 C ATOM 716 C VAL A 50 -1.554 -13.718 -1.677 1.00 0.75 C ATOM 717 O VAL A 50 -1.024 -14.618 -2.325 1.00 0.84 O ATOM 718 CB VAL A 50 -1.469 -11.226 -1.701 1.00 0.50 C ATOM 719 CG1 VAL A 50 -0.798 -9.986 -1.138 1.00 0.42 C ATOM 720 CG2 VAL A 50 -1.518 -11.174 -3.221 1.00 0.57 C ATOM 0 H VAL A 50 0.685 -12.843 -2.718 1.00 0.54 H new ATOM 0 HA VAL A 50 -0.679 -12.490 -0.139 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.492 -11.252 -1.327 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.324 -9.097 -1.486 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -0.825 -10.020 -0.049 1.00 0.42 H new ATOM 0 HG13 VAL A 50 0.238 -9.949 -1.474 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -2.030 -10.265 -3.538 1.00 0.57 H new ATOM 0 HG22 VAL A 50 -0.503 -11.175 -3.618 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -2.056 -12.044 -3.598 1.00 0.57 H new ATOM 730 N GLU A 51 -2.838 -13.736 -1.330 1.00 0.81 N ATOM 731 CA GLU A 51 -3.709 -14.842 -1.707 1.00 0.98 C ATOM 732 C GLU A 51 -4.660 -14.439 -2.838 1.00 0.93 C ATOM 733 O GLU A 51 -4.245 -13.780 -3.792 1.00 0.92 O ATOM 734 CB GLU A 51 -4.484 -15.349 -0.487 1.00 1.09 C ATOM 735 CG GLU A 51 -5.187 -14.257 0.295 1.00 0.99 C ATOM 736 CD GLU A 51 -5.669 -14.738 1.649 1.00 1.22 C ATOM 737 OE1 GLU A 51 -6.421 -15.735 1.692 1.00 1.39 O ATOM 738 OE2 GLU A 51 -5.289 -14.121 2.667 1.00 1.31 O ATOM 0 H GLU A 51 -3.295 -13.001 -0.791 1.00 0.81 H new ATOM 0 HA GLU A 51 -3.086 -15.655 -2.080 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -5.223 -16.079 -0.817 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -3.795 -15.871 0.177 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.507 -13.416 0.432 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -6.036 -13.890 -0.281 1.00 0.99 H new ATOM 745 N SER A 52 -5.929 -14.830 -2.734 1.00 0.98 N ATOM 746 CA SER A 52 -6.907 -14.527 -3.774 1.00 0.97 C ATOM 747 C SER A 52 -7.571 -13.161 -3.586 1.00 0.78 C ATOM 748 O SER A 52 -7.253 -12.209 -4.301 1.00 0.75 O ATOM 749 CB SER A 52 -7.977 -15.619 -3.822 1.00 1.11 C ATOM 750 OG SER A 52 -8.937 -15.350 -4.828 1.00 1.15 O ATOM 0 H SER A 52 -6.302 -15.355 -1.943 1.00 0.98 H new ATOM 0 HA SER A 52 -6.363 -14.493 -4.718 1.00 0.97 H new ATOM 0 HB2 SER A 52 -7.507 -16.584 -4.012 1.00 1.11 H new ATOM 0 HB3 SER A 52 -8.471 -15.690 -2.853 1.00 1.11 H new ATOM 0 HG SER A 52 -9.608 -16.064 -4.839 1.00 1.15 H new ATOM 756 N TYR A 53 -8.495 -13.068 -2.632 1.00 0.73 N ATOM 757 CA TYR A 53 -9.217 -11.820 -2.382 1.00 0.62 C ATOM 758 C TYR A 53 -8.266 -10.656 -2.129 1.00 0.57 C ATOM 759 O TYR A 53 -8.628 -9.495 -2.325 1.00 0.72 O ATOM 760 CB TYR A 53 -10.175 -11.976 -1.195 1.00 0.64 C ATOM 761 CG TYR A 53 -9.488 -12.259 0.125 1.00 0.69 C ATOM 762 CD1 TYR A 53 -8.942 -11.231 0.887 1.00 0.66 C ATOM 763 CD2 TYR A 53 -9.394 -13.556 0.613 1.00 0.93 C ATOM 764 CE1 TYR A 53 -8.321 -11.490 2.094 1.00 0.77 C ATOM 765 CE2 TYR A 53 -8.775 -13.822 1.818 1.00 1.05 C ATOM 766 CZ TYR A 53 -8.241 -12.787 2.555 1.00 0.94 C ATOM 767 OH TYR A 53 -7.625 -13.049 3.758 1.00 1.10 O ATOM 0 H TYR A 53 -8.762 -13.839 -2.020 1.00 0.73 H new ATOM 0 HA TYR A 53 -9.792 -11.597 -3.281 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -10.765 -11.065 -1.097 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -10.873 -12.786 -1.410 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -9.005 -10.214 0.529 1.00 0.66 H new ATOM 0 HD2 TYR A 53 -9.812 -14.370 0.040 1.00 0.93 H new ATOM 0 HE1 TYR A 53 -7.901 -10.681 2.673 1.00 0.77 H new ATOM 0 HE2 TYR A 53 -8.709 -14.837 2.182 1.00 1.05 H new ATOM 0 HH TYR A 53 -6.733 -13.420 3.595 1.00 1.10 H new ATOM 777 N GLN A 54 -7.053 -10.968 -1.696 1.00 0.61 N ATOM 778 CA GLN A 54 -6.062 -9.945 -1.412 1.00 0.70 C ATOM 779 C GLN A 54 -5.070 -9.824 -2.566 1.00 0.66 C ATOM 780 O GLN A 54 -4.734 -10.813 -3.217 1.00 0.81 O ATOM 781 CB GLN A 54 -5.360 -10.301 -0.106 1.00 0.85 C ATOM 782 CG GLN A 54 -4.041 -9.591 0.131 1.00 0.89 C ATOM 783 CD GLN A 54 -3.131 -10.409 1.020 1.00 1.62 C ATOM 784 OE1 GLN A 54 -2.335 -9.870 1.785 1.00 2.37 O ATOM 785 NE2 GLN A 54 -3.249 -11.727 0.916 1.00 1.90 N ATOM 0 H GLN A 54 -6.733 -11.923 -1.534 1.00 0.61 H new ATOM 0 HA GLN A 54 -6.546 -8.974 -1.305 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -6.031 -10.074 0.722 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -5.184 -11.377 -0.088 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -3.549 -9.404 -0.824 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -4.225 -8.620 0.590 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -3.925 -12.129 0.266 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -2.664 -12.338 1.486 1.00 1.90 H new ATOM 794 N ASP A 55 -4.607 -8.602 -2.812 1.00 0.50 N ATOM 795 CA ASP A 55 -3.668 -8.338 -3.896 1.00 0.46 C ATOM 796 C ASP A 55 -2.519 -7.472 -3.404 1.00 0.40 C ATOM 797 O ASP A 55 -2.617 -6.841 -2.352 1.00 0.38 O ATOM 798 CB ASP A 55 -4.381 -7.645 -5.059 1.00 0.49 C ATOM 799 CG ASP A 55 -3.844 -8.077 -6.409 1.00 0.70 C ATOM 800 OD1 ASP A 55 -4.356 -9.075 -6.960 1.00 0.90 O ATOM 801 OD2 ASP A 55 -2.913 -7.417 -6.918 1.00 0.84 O ATOM 0 H ASP A 55 -4.868 -7.777 -2.273 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.267 -9.290 -4.243 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.448 -7.863 -5.009 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -4.272 -6.565 -4.957 1.00 0.49 H new ATOM 806 N ILE A 56 -1.430 -7.443 -4.163 1.00 0.38 N ATOM 807 CA ILE A 56 -0.273 -6.650 -3.780 1.00 0.34 C ATOM 808 C ILE A 56 0.526 -6.168 -4.987 1.00 0.33 C ATOM 809 O ILE A 56 0.507 -6.788 -6.050 1.00 0.36 O ATOM 810 CB ILE A 56 0.662 -7.439 -2.849 1.00 0.37 C ATOM 811 CG1 ILE A 56 1.752 -6.522 -2.303 1.00 0.62 C ATOM 812 CG2 ILE A 56 1.273 -8.624 -3.584 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.852 -6.541 -0.798 1.00 0.55 C ATOM 0 H ILE A 56 -1.326 -7.955 -5.039 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.667 -5.780 -3.254 1.00 0.34 H new ATOM 0 HB ILE A 56 0.080 -7.824 -2.012 1.00 0.37 H new ATOM 0 HG12 ILE A 56 2.712 -6.818 -2.727 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.558 -5.502 -2.634 1.00 0.62 H new ATOM 0 HG21 ILE A 56 1.932 -9.170 -2.909 1.00 0.49 H new ATOM 0 HG22 ILE A 56 0.479 -9.286 -3.931 1.00 0.49 H new ATOM 0 HG23 ILE A 56 1.846 -8.266 -4.439 1.00 0.49 H new ATOM 0 HD11 ILE A 56 2.647 -5.867 -0.478 1.00 0.55 H new ATOM 0 HD12 ILE A 56 0.905 -6.217 -0.366 1.00 0.55 H new ATOM 0 HD13 ILE A 56 2.077 -7.553 -0.461 1.00 0.55 H new ATOM 825 N LYS A 57 1.223 -5.052 -4.803 1.00 0.34 N ATOM 826 CA LYS A 57 2.062 -4.479 -5.849 1.00 0.36 C ATOM 827 C LYS A 57 3.382 -3.997 -5.255 1.00 0.33 C ATOM 828 O LYS A 57 3.399 -3.170 -4.343 1.00 0.53 O ATOM 829 CB LYS A 57 1.351 -3.321 -6.546 1.00 0.40 C ATOM 830 CG LYS A 57 -0.026 -3.683 -7.081 1.00 1.32 C ATOM 831 CD LYS A 57 -0.606 -2.568 -7.937 1.00 1.62 C ATOM 832 CE LYS A 57 0.166 -2.401 -9.238 1.00 2.06 C ATOM 833 NZ LYS A 57 -0.435 -1.354 -10.108 1.00 2.48 N ATOM 0 H LYS A 57 1.223 -4.522 -3.931 1.00 0.34 H new ATOM 0 HA LYS A 57 2.262 -5.254 -6.589 1.00 0.36 H new ATOM 0 HB2 LYS A 57 1.252 -2.492 -5.845 1.00 0.40 H new ATOM 0 HB3 LYS A 57 1.971 -2.969 -7.371 1.00 0.40 H new ATOM 0 HG2 LYS A 57 0.041 -4.597 -7.671 1.00 1.32 H new ATOM 0 HG3 LYS A 57 -0.698 -3.890 -6.248 1.00 1.32 H new ATOM 0 HD2 LYS A 57 -1.651 -2.785 -8.159 1.00 1.62 H new ATOM 0 HD3 LYS A 57 -0.586 -1.632 -7.379 1.00 1.62 H new ATOM 0 HE2 LYS A 57 1.200 -2.139 -9.016 1.00 2.06 H new ATOM 0 HE3 LYS A 57 0.186 -3.350 -9.773 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 0.119 -1.270 -10.984 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 -1.414 -1.616 -10.341 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 -0.431 -0.442 -9.607 1.00 2.48 H new ATOM 847 N CYS A 58 4.484 -4.519 -5.780 1.00 0.23 N ATOM 848 CA CYS A 58 5.813 -4.159 -5.292 1.00 0.21 C ATOM 849 C CYS A 58 6.490 -3.142 -6.205 1.00 0.17 C ATOM 850 O CYS A 58 6.382 -3.215 -7.429 1.00 0.29 O ATOM 851 CB CYS A 58 6.683 -5.410 -5.159 1.00 0.31 C ATOM 852 SG CYS A 58 6.208 -6.764 -6.281 1.00 1.04 S ATOM 0 H CYS A 58 4.485 -5.194 -6.545 1.00 0.23 H new ATOM 0 HA CYS A 58 5.694 -3.698 -4.311 1.00 0.21 H new ATOM 0 HB2 CYS A 58 7.722 -5.140 -5.351 1.00 0.31 H new ATOM 0 HB3 CYS A 58 6.631 -5.769 -4.131 1.00 0.31 H new ATOM 857 N CYS A 59 7.191 -2.196 -5.588 1.00 0.20 N ATOM 858 CA CYS A 59 7.901 -1.155 -6.319 1.00 0.22 C ATOM 859 C CYS A 59 9.176 -0.768 -5.583 1.00 0.18 C ATOM 860 O CYS A 59 9.343 -1.090 -4.410 1.00 0.30 O ATOM 861 CB CYS A 59 7.019 0.081 -6.487 1.00 0.38 C ATOM 862 SG CYS A 59 5.505 -0.197 -7.459 1.00 0.68 S ATOM 0 H CYS A 59 7.282 -2.130 -4.574 1.00 0.20 H new ATOM 0 HA CYS A 59 8.156 -1.547 -7.303 1.00 0.22 H new ATOM 0 HB2 CYS A 59 6.739 0.449 -5.500 1.00 0.38 H new ATOM 0 HB3 CYS A 59 7.604 0.866 -6.966 1.00 0.38 H new ATOM 867 N SER A 60 10.069 -0.070 -6.272 1.00 0.20 N ATOM 868 CA SER A 60 11.325 0.354 -5.669 1.00 0.21 C ATOM 869 C SER A 60 11.363 1.870 -5.485 1.00 0.16 C ATOM 870 O SER A 60 12.432 2.480 -5.507 1.00 0.22 O ATOM 871 CB SER A 60 12.503 -0.109 -6.528 1.00 0.31 C ATOM 872 OG SER A 60 12.391 0.376 -7.854 1.00 1.22 O ATOM 0 H SER A 60 9.948 0.213 -7.244 1.00 0.20 H new ATOM 0 HA SER A 60 11.403 -0.105 -4.684 1.00 0.21 H new ATOM 0 HB2 SER A 60 13.437 0.240 -6.088 1.00 0.31 H new ATOM 0 HB3 SER A 60 12.543 -1.198 -6.538 1.00 0.31 H new ATOM 0 HG SER A 60 13.157 0.067 -8.381 1.00 1.22 H new ATOM 878 N THR A 61 10.189 2.470 -5.292 1.00 0.17 N ATOM 879 CA THR A 61 10.089 3.914 -5.097 1.00 0.18 C ATOM 880 C THR A 61 8.675 4.324 -4.686 1.00 0.15 C ATOM 881 O THR A 61 7.694 3.718 -5.114 1.00 0.15 O ATOM 882 CB THR A 61 10.484 4.683 -6.372 1.00 0.24 C ATOM 883 OG1 THR A 61 10.374 6.094 -6.146 1.00 1.25 O ATOM 884 CG2 THR A 61 9.600 4.284 -7.544 1.00 1.07 C ATOM 0 H THR A 61 9.296 1.978 -5.267 1.00 0.17 H new ATOM 0 HA THR A 61 10.783 4.170 -4.296 1.00 0.18 H new ATOM 0 HB THR A 61 11.516 4.431 -6.615 1.00 0.24 H new ATOM 0 HG1 THR A 61 10.628 6.577 -6.960 1.00 1.25 H new ATOM 0 HG21 THR A 61 9.899 4.841 -8.432 1.00 1.07 H new ATOM 0 HG22 THR A 61 9.706 3.216 -7.733 1.00 1.07 H new ATOM 0 HG23 THR A 61 8.560 4.509 -7.308 1.00 1.07 H new ATOM 892 N ASP A 62 8.584 5.352 -3.841 1.00 0.17 N ATOM 893 CA ASP A 62 7.300 5.858 -3.372 1.00 0.18 C ATOM 894 C ASP A 62 6.396 6.249 -4.537 1.00 0.17 C ATOM 895 O ASP A 62 5.184 6.047 -4.486 1.00 0.18 O ATOM 896 CB ASP A 62 7.510 7.067 -2.460 1.00 0.23 C ATOM 897 CG ASP A 62 8.232 8.200 -3.164 1.00 0.25 C ATOM 898 OD1 ASP A 62 9.479 8.225 -3.122 1.00 0.29 O ATOM 899 OD2 ASP A 62 7.551 9.058 -3.762 1.00 0.28 O ATOM 0 H ASP A 62 9.391 5.851 -3.467 1.00 0.17 H new ATOM 0 HA ASP A 62 6.814 5.058 -2.813 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.543 7.422 -2.102 1.00 0.23 H new ATOM 0 HB3 ASP A 62 8.082 6.763 -1.584 1.00 0.23 H new ATOM 904 N ASP A 63 6.992 6.813 -5.582 1.00 0.22 N ATOM 905 CA ASP A 63 6.235 7.236 -6.758 1.00 0.27 C ATOM 906 C ASP A 63 5.474 6.061 -7.364 1.00 0.25 C ATOM 907 O ASP A 63 4.571 6.247 -8.180 1.00 0.32 O ATOM 908 CB ASP A 63 7.173 7.847 -7.801 1.00 0.36 C ATOM 909 CG ASP A 63 6.425 8.410 -8.994 1.00 1.08 C ATOM 910 OD1 ASP A 63 5.970 9.570 -8.916 1.00 1.39 O ATOM 911 OD2 ASP A 63 6.299 7.692 -10.009 1.00 1.76 O ATOM 0 H ASP A 63 7.995 6.988 -5.640 1.00 0.22 H new ATOM 0 HA ASP A 63 5.513 7.990 -6.445 1.00 0.27 H new ATOM 0 HB2 ASP A 63 7.760 8.640 -7.337 1.00 0.36 H new ATOM 0 HB3 ASP A 63 7.876 7.087 -8.142 1.00 0.36 H new ATOM 916 N CYS A 64 5.846 4.852 -6.958 1.00 0.25 N ATOM 917 CA CYS A 64 5.205 3.643 -7.457 1.00 0.28 C ATOM 918 C CYS A 64 4.443 2.929 -6.342 1.00 0.25 C ATOM 919 O CYS A 64 3.728 1.958 -6.591 1.00 0.31 O ATOM 920 CB CYS A 64 6.253 2.710 -8.067 1.00 0.32 C ATOM 921 SG CYS A 64 5.567 1.238 -8.903 1.00 0.41 S ATOM 0 H CYS A 64 6.591 4.684 -6.282 1.00 0.25 H new ATOM 0 HA CYS A 64 4.488 3.926 -8.228 1.00 0.28 H new ATOM 0 HB2 CYS A 64 6.849 3.274 -8.784 1.00 0.32 H new ATOM 0 HB3 CYS A 64 6.930 2.381 -7.279 1.00 0.32 H new ATOM 926 N ASN A 65 4.587 3.421 -5.108 1.00 0.24 N ATOM 927 CA ASN A 65 3.897 2.824 -3.965 1.00 0.24 C ATOM 928 C ASN A 65 3.056 3.854 -3.204 1.00 0.25 C ATOM 929 O ASN A 65 3.263 4.063 -2.004 1.00 0.35 O ATOM 930 CB ASN A 65 4.901 2.183 -3.006 1.00 0.25 C ATOM 931 CG ASN A 65 4.256 1.136 -2.116 1.00 0.67 C ATOM 932 OD1 ASN A 65 4.245 -0.047 -2.452 1.00 1.59 O ATOM 933 ND2 ASN A 65 3.708 1.562 -0.980 1.00 0.46 N ATOM 0 H ASN A 65 5.171 4.225 -4.878 1.00 0.24 H new ATOM 0 HA ASN A 65 3.228 2.060 -4.360 1.00 0.24 H new ATOM 0 HB2 ASN A 65 5.706 1.724 -3.579 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.353 2.957 -2.385 1.00 0.25 H new ATOM 0 HD21 ASN A 65 3.257 0.898 -0.351 1.00 0.46 H new ATOM 0 HD22 ASN A 65 3.739 2.553 -0.739 1.00 0.46 H new ATOM 940 N PRO A 66 2.119 4.539 -3.896 1.00 0.25 N ATOM 941 CA PRO A 66 1.230 5.514 -3.284 1.00 0.29 C ATOM 942 C PRO A 66 -0.146 4.920 -3.003 1.00 0.31 C ATOM 943 O PRO A 66 -0.310 3.700 -2.975 1.00 0.64 O ATOM 944 CB PRO A 66 1.133 6.550 -4.391 1.00 0.34 C ATOM 945 CG PRO A 66 1.069 5.723 -5.632 1.00 0.46 C ATOM 946 CD PRO A 66 1.880 4.476 -5.352 1.00 0.30 C ATOM 0 HA PRO A 66 1.583 5.890 -2.324 1.00 0.29 H new ATOM 0 HB2 PRO A 66 0.248 7.176 -4.279 1.00 0.34 H new ATOM 0 HB3 PRO A 66 1.996 7.216 -4.395 1.00 0.34 H new ATOM 0 HG2 PRO A 66 0.038 5.469 -5.878 1.00 0.46 H new ATOM 0 HG3 PRO A 66 1.475 6.268 -6.484 1.00 0.46 H new ATOM 0 HD2 PRO A 66 1.337 3.573 -5.631 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.815 4.471 -5.912 1.00 0.30 H new ATOM 954 N HIS A 67 -1.130 5.785 -2.795 1.00 0.26 N ATOM 955 CA HIS A 67 -2.494 5.341 -2.551 1.00 0.30 C ATOM 956 C HIS A 67 -3.325 5.479 -3.827 1.00 0.39 C ATOM 957 O HIS A 67 -3.551 6.593 -4.299 1.00 0.56 O ATOM 958 CB HIS A 67 -3.130 6.160 -1.428 1.00 0.39 C ATOM 959 CG HIS A 67 -4.123 5.386 -0.621 1.00 0.44 C ATOM 960 ND1 HIS A 67 -5.481 5.424 -0.851 1.00 0.59 N ATOM 961 CD2 HIS A 67 -3.943 4.545 0.420 1.00 0.46 C ATOM 962 CE1 HIS A 67 -6.094 4.639 0.017 1.00 0.64 C ATOM 963 NE2 HIS A 67 -5.181 4.093 0.800 1.00 0.56 N ATOM 0 H HIS A 67 -1.008 6.798 -2.791 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.469 4.294 -2.250 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.345 6.530 -0.768 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -3.622 7.032 -1.858 1.00 0.39 H new ATOM 0 HD2 HIS A 67 -2.998 4.278 0.870 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -7.159 4.472 0.076 1.00 0.64 H new ATOM 0 HE2 HIS A 67 -5.366 3.442 1.563 1.00 0.56 H new ATOM 972 N PRO A 68 -3.786 4.353 -4.411 1.00 0.43 N ATOM 973 CA PRO A 68 -4.592 4.370 -5.640 1.00 0.57 C ATOM 974 C PRO A 68 -5.758 5.352 -5.567 1.00 0.75 C ATOM 975 O PRO A 68 -6.318 5.743 -6.591 1.00 0.94 O ATOM 976 CB PRO A 68 -5.095 2.929 -5.729 1.00 0.71 C ATOM 977 CG PRO A 68 -4.006 2.142 -5.102 1.00 0.86 C ATOM 978 CD PRO A 68 -3.564 2.973 -3.935 1.00 0.53 C ATOM 0 HA PRO A 68 -4.019 4.697 -6.508 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -6.039 2.800 -5.200 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -5.265 2.626 -6.762 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -4.359 1.162 -4.780 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -3.187 1.972 -5.801 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -4.147 2.755 -3.040 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -2.518 2.795 -3.685 1.00 0.53 H new