USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 458 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 20 HIS : no HE2:sc= -2.46 K(o=-6.5,f=-8.7!) USER MOD Set 1.2: A 53 HIS : no HD1:sc= -1.74 K(o=-6.5,f=-3.5) USER MOD Set 1.3: A 57 ASN : amide:sc= -1.72 K(o=-6.5,f=-3.5!) USER MOD Set 1.4: A 65 CYS SG : rot 180:sc= -0.636 USER MOD Set 2.1: A 45 HIS : no HD1:sc= 0 X(o=1,f=1) USER MOD Set 2.2: A 66 HIS : no HE2:sc= 1.03 K(o=1,f=-3.1!) USER MOD Set 3.1: A 17 HIS : no HE2:sc= -0.269 X(o=-0.27,f=-0.099) USER MOD Set 3.2: A 30 HIS : no HD1:sc= 0 X(o=-0.27,f=-0.28) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0238 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.633 K(o=0.63,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 142:sc= 0.71 (180deg=-1.69!) USER MOD Single : A 10 LYS NZ :NH3+ -161:sc= 0.868 (180deg=-0.383) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= 1.2 (180deg=1.13) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 11:sc= 0.726 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -143:sc= 2.33 (180deg=-0.0928) USER MOD Single : A 51 THR OG1 : rot 172:sc= 1.27 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -134:sc= -0.429 (180deg=-1.95) USER MOD Single : A 55 SER OG : rot -100:sc= 1.21 USER MOD Single : A 56 ASN : amide:sc= 1.06 K(o=1.1,f=0) USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 -2.999 -8.770 -9.222 1.00 0.00 N ATOM 14 CA ASP A 2 -3.066 -7.418 -9.776 1.00 0.00 C ATOM 15 C ASP A 2 -3.619 -6.479 -8.703 1.00 0.00 C ATOM 16 O ASP A 2 -3.067 -5.416 -8.443 1.00 0.00 O ATOM 17 CB ASP A 2 -4.002 -7.428 -10.998 1.00 0.00 C ATOM 18 CG ASP A 2 -4.120 -6.083 -11.714 1.00 0.00 C ATOM 19 OD1 ASP A 2 -3.937 -5.031 -11.064 1.00 0.00 O ATOM 20 OD2 ASP A 2 -4.331 -6.141 -12.946 1.00 0.00 O ATOM 0 HA ASP A 2 -2.077 -7.079 -10.083 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.644 -8.174 -11.708 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.995 -7.743 -10.677 1.00 0.00 H new ATOM 25 N VAL A 3 -4.684 -6.931 -8.048 1.00 0.00 N ATOM 26 CA VAL A 3 -5.296 -6.322 -6.877 1.00 0.00 C ATOM 27 C VAL A 3 -5.263 -7.403 -5.794 1.00 0.00 C ATOM 28 O VAL A 3 -5.365 -8.586 -6.123 1.00 0.00 O ATOM 29 CB VAL A 3 -6.734 -5.880 -7.215 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.419 -5.208 -6.018 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.744 -4.889 -8.389 1.00 0.00 C ATOM 0 H VAL A 3 -5.169 -7.780 -8.339 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.773 -5.427 -6.539 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.279 -6.785 -7.482 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.430 -4.911 -6.297 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.463 -5.908 -5.184 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.851 -4.326 -5.722 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.770 -4.593 -8.607 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.160 -4.007 -8.126 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.308 -5.363 -9.269 1.00 0.00 H new ATOM 41 N VAL A 4 -5.068 -7.017 -4.530 1.00 0.00 N ATOM 42 CA VAL A 4 -4.999 -7.930 -3.391 1.00 0.00 C ATOM 43 C VAL A 4 -5.777 -7.324 -2.212 1.00 0.00 C ATOM 44 O VAL A 4 -5.200 -6.878 -1.224 1.00 0.00 O ATOM 45 CB VAL A 4 -3.528 -8.266 -3.047 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.455 -9.398 -2.014 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.726 -8.716 -4.276 1.00 0.00 C ATOM 0 H VAL A 4 -4.951 -6.038 -4.267 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.470 -8.881 -3.640 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.098 -7.346 -2.652 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.412 -9.617 -1.788 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.968 -9.092 -1.102 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.934 -10.290 -2.418 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.701 -8.939 -3.980 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.183 -9.609 -4.702 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.723 -7.920 -5.020 1.00 0.00 H new ATOM 57 N THR A 5 -7.103 -7.273 -2.321 1.00 0.00 N ATOM 58 CA THR A 5 -7.964 -6.740 -1.275 1.00 0.00 C ATOM 59 C THR A 5 -7.868 -7.565 0.013 1.00 0.00 C ATOM 60 O THR A 5 -7.815 -8.793 -0.055 1.00 0.00 O ATOM 61 CB THR A 5 -9.402 -6.716 -1.812 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.378 -6.276 -3.157 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.316 -5.800 -0.991 1.00 0.00 C ATOM 0 H THR A 5 -7.610 -7.603 -3.143 1.00 0.00 H new ATOM 0 HA THR A 5 -7.643 -5.731 -1.016 1.00 0.00 H new ATOM 0 HB THR A 5 -9.806 -7.726 -1.739 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.291 -6.258 -3.512 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.322 -5.818 -1.411 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.348 -6.148 0.041 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.929 -4.781 -1.018 1.00 0.00 H new ATOM 71 N TYR A 6 -7.898 -6.898 1.174 1.00 0.00 N ATOM 72 CA TYR A 6 -8.002 -7.536 2.478 1.00 0.00 C ATOM 73 C TYR A 6 -9.089 -6.845 3.311 1.00 0.00 C ATOM 74 O TYR A 6 -9.057 -5.635 3.558 1.00 0.00 O ATOM 75 CB TYR A 6 -6.630 -7.571 3.178 1.00 0.00 C ATOM 76 CG TYR A 6 -5.646 -8.575 2.592 1.00 0.00 C ATOM 77 CD1 TYR A 6 -6.006 -9.925 2.413 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.342 -8.166 2.263 1.00 0.00 C ATOM 79 CE1 TYR A 6 -5.106 -10.825 1.814 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.435 -9.066 1.680 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.827 -10.390 1.432 1.00 0.00 C ATOM 82 OH TYR A 6 -2.973 -11.247 0.803 1.00 0.00 O ATOM 0 H TYR A 6 -7.849 -5.881 1.226 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.306 -8.576 2.356 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.186 -6.576 3.130 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.780 -7.802 4.233 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.977 -10.270 2.737 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.035 -7.150 2.460 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.399 -11.851 1.648 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.438 -8.740 1.423 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.131 -10.785 0.607 1.00 0.00 H new ATOM 92 N GLU A 7 -10.090 -7.624 3.726 1.00 0.00 N ATOM 93 CA GLU A 7 -11.123 -7.171 4.636 1.00 0.00 C ATOM 94 C GLU A 7 -10.477 -6.790 5.969 1.00 0.00 C ATOM 95 O GLU A 7 -9.536 -7.445 6.411 1.00 0.00 O ATOM 96 CB GLU A 7 -12.182 -8.264 4.799 1.00 0.00 C ATOM 97 CG GLU A 7 -12.832 -8.602 3.451 1.00 0.00 C ATOM 98 CD GLU A 7 -13.962 -9.606 3.630 1.00 0.00 C ATOM 99 OE1 GLU A 7 -14.942 -9.229 4.306 1.00 0.00 O ATOM 100 OE2 GLU A 7 -13.815 -10.727 3.099 1.00 0.00 O ATOM 0 H GLU A 7 -10.200 -8.595 3.432 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.626 -6.289 4.239 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.725 -9.159 5.221 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.946 -7.934 5.503 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.218 -7.693 2.990 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.082 -9.009 2.773 1.00 0.00 H new ATOM 107 N ASN A 8 -10.947 -5.702 6.582 1.00 0.00 N ATOM 108 CA ASN A 8 -10.332 -5.111 7.761 1.00 0.00 C ATOM 109 C ASN A 8 -11.416 -4.691 8.729 1.00 0.00 C ATOM 110 O ASN A 8 -12.519 -4.320 8.332 1.00 0.00 O ATOM 111 CB ASN A 8 -9.539 -3.855 7.389 1.00 0.00 C ATOM 112 CG ASN A 8 -8.086 -4.129 7.059 1.00 0.00 C ATOM 113 OD1 ASN A 8 -7.214 -3.783 7.849 1.00 0.00 O ATOM 114 ND2 ASN A 8 -7.818 -4.715 5.901 1.00 0.00 N ATOM 0 H ASN A 8 -11.778 -5.203 6.265 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.666 -5.852 8.204 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.013 -3.377 6.532 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.587 -3.147 8.216 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.851 -4.897 5.633 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.579 -4.984 5.278 1.00 0.00 H new ATOM 121 N LYS A 9 -11.046 -4.635 10.006 1.00 0.00 N ATOM 122 CA LYS A 9 -11.916 -4.248 11.105 1.00 0.00 C ATOM 123 C LYS A 9 -11.924 -2.713 11.257 1.00 0.00 C ATOM 124 O LYS A 9 -12.092 -2.195 12.361 1.00 0.00 O ATOM 125 CB LYS A 9 -11.434 -5.010 12.357 1.00 0.00 C ATOM 126 CG LYS A 9 -12.534 -5.485 13.322 1.00 0.00 C ATOM 127 CD LYS A 9 -13.297 -4.409 14.106 1.00 0.00 C ATOM 128 CE LYS A 9 -12.508 -3.756 15.257 1.00 0.00 C ATOM 129 NZ LYS A 9 -11.387 -2.899 14.812 1.00 0.00 N ATOM 0 H LYS A 9 -10.100 -4.866 10.311 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.957 -4.518 10.928 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.863 -5.880 12.031 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.748 -4.367 12.908 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.259 -6.062 12.748 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.080 -6.168 14.041 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.609 -3.629 13.412 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -14.204 -4.854 14.515 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.192 -3.157 15.858 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.117 -4.540 15.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.323 -2.063 15.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.498 -3.436 14.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.551 -2.594 13.831 1.00 0.00 H new ATOM 143 N LYS A 10 -11.740 -1.976 10.155 1.00 0.00 N ATOM 144 CA LYS A 10 -11.866 -0.528 10.078 1.00 0.00 C ATOM 145 C LYS A 10 -11.949 -0.131 8.599 1.00 0.00 C ATOM 146 O LYS A 10 -11.184 0.707 8.132 1.00 0.00 O ATOM 147 CB LYS A 10 -10.714 0.170 10.831 1.00 0.00 C ATOM 148 CG LYS A 10 -11.130 1.501 11.470 1.00 0.00 C ATOM 149 CD LYS A 10 -11.337 2.659 10.479 1.00 0.00 C ATOM 150 CE LYS A 10 -12.799 2.798 10.023 1.00 0.00 C ATOM 151 NZ LYS A 10 -12.936 3.679 8.850 1.00 0.00 N ATOM 0 H LYS A 10 -11.489 -2.396 9.260 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.778 -0.196 10.574 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.339 -0.497 11.607 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.891 0.348 10.139 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.056 1.347 12.025 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.369 1.793 12.194 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.016 3.591 10.944 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.702 2.503 9.607 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.198 1.812 9.783 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.398 3.193 10.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.921 4.002 8.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.310 4.502 8.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.674 3.156 7.990 1.00 0.00 H new ATOM 165 N GLY A 11 -12.895 -0.728 7.868 1.00 0.00 N ATOM 166 CA GLY A 11 -13.060 -0.484 6.442 1.00 0.00 C ATOM 167 C GLY A 11 -12.078 -1.356 5.662 1.00 0.00 C ATOM 168 O GLY A 11 -10.867 -1.251 5.858 1.00 0.00 O ATOM 0 H GLY A 11 -13.565 -1.393 8.253 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.083 -0.708 6.139 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.885 0.569 6.219 1.00 0.00 H new ATOM 172 N ASN A 12 -12.593 -2.247 4.808 1.00 0.00 N ATOM 173 CA ASN A 12 -11.772 -3.117 3.971 1.00 0.00 C ATOM 174 C ASN A 12 -10.773 -2.289 3.171 1.00 0.00 C ATOM 175 O ASN A 12 -11.094 -1.178 2.740 1.00 0.00 O ATOM 176 CB ASN A 12 -12.646 -3.955 3.032 1.00 0.00 C ATOM 177 CG ASN A 12 -13.385 -3.081 2.022 1.00 0.00 C ATOM 178 OD1 ASN A 12 -14.331 -2.390 2.385 1.00 0.00 O ATOM 179 ND2 ASN A 12 -12.967 -3.098 0.760 1.00 0.00 N ATOM 0 H ASN A 12 -13.596 -2.383 4.680 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.223 -3.799 4.620 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -12.024 -4.677 2.503 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -13.368 -4.525 3.618 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -13.437 -2.524 0.059 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.177 -3.685 0.492 1.00 0.00 H new ATOM 186 N VAL A 13 -9.565 -2.832 3.002 1.00 0.00 N ATOM 187 CA VAL A 13 -8.465 -2.147 2.352 1.00 0.00 C ATOM 188 C VAL A 13 -8.184 -2.850 1.025 1.00 0.00 C ATOM 189 O VAL A 13 -8.169 -4.079 0.962 1.00 0.00 O ATOM 190 CB VAL A 13 -7.257 -2.094 3.306 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.367 -3.334 3.254 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.390 -0.877 2.996 1.00 0.00 C ATOM 0 H VAL A 13 -9.329 -3.772 3.320 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.707 -1.109 2.122 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.685 -2.037 4.307 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.540 -3.218 3.954 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.952 -4.213 3.525 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.973 -3.457 2.245 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.540 -0.853 3.678 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.030 -0.939 1.969 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.980 0.031 3.119 1.00 0.00 H new ATOM 202 N THR A 14 -7.996 -2.075 -0.042 1.00 0.00 N ATOM 203 CA THR A 14 -7.698 -2.602 -1.364 1.00 0.00 C ATOM 204 C THR A 14 -6.219 -2.365 -1.659 1.00 0.00 C ATOM 205 O THR A 14 -5.836 -1.236 -1.954 1.00 0.00 O ATOM 206 CB THR A 14 -8.641 -1.962 -2.392 1.00 0.00 C ATOM 207 OG1 THR A 14 -9.978 -2.183 -1.984 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.449 -2.552 -3.791 1.00 0.00 C ATOM 0 H THR A 14 -8.048 -1.057 -0.008 1.00 0.00 H new ATOM 0 HA THR A 14 -7.870 -3.677 -1.417 1.00 0.00 H new ATOM 0 HB THR A 14 -8.413 -0.897 -2.441 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.590 -1.777 -2.633 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.136 -2.070 -4.487 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.423 -2.384 -4.119 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.651 -3.623 -3.765 1.00 0.00 H new ATOM 216 N PHE A 15 -5.373 -3.399 -1.570 1.00 0.00 N ATOM 217 CA PHE A 15 -4.028 -3.281 -2.118 1.00 0.00 C ATOM 218 C PHE A 15 -4.184 -3.312 -3.626 1.00 0.00 C ATOM 219 O PHE A 15 -4.812 -4.229 -4.156 1.00 0.00 O ATOM 220 CB PHE A 15 -3.096 -4.444 -1.755 1.00 0.00 C ATOM 221 CG PHE A 15 -2.609 -4.617 -0.329 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.447 -4.336 0.766 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.420 -5.344 -0.121 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.113 -4.802 2.045 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.081 -5.801 1.164 1.00 0.00 C ATOM 226 CZ PHE A 15 -1.932 -5.534 2.245 1.00 0.00 C ATOM 0 H PHE A 15 -5.591 -4.297 -1.137 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.585 -2.371 -1.714 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.605 -5.366 -2.036 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.214 -4.361 -2.390 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.349 -3.760 0.621 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.765 -5.551 -0.954 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.767 -4.597 2.880 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.168 -6.356 1.318 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.679 -5.892 3.232 1.00 0.00 H new ATOM 236 N ASP A 16 -3.541 -2.373 -4.304 1.00 0.00 N ATOM 237 CA ASP A 16 -3.277 -2.480 -5.715 1.00 0.00 C ATOM 238 C ASP A 16 -1.886 -3.076 -5.783 1.00 0.00 C ATOM 239 O ASP A 16 -1.062 -2.845 -4.895 1.00 0.00 O ATOM 240 CB ASP A 16 -3.199 -1.082 -6.298 1.00 0.00 C ATOM 241 CG ASP A 16 -4.497 -0.463 -6.780 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.578 -0.996 -6.451 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.347 0.558 -7.490 1.00 0.00 O ATOM 0 H ASP A 16 -3.189 -1.514 -3.881 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.033 -3.059 -6.245 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.770 -0.424 -5.543 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.502 -1.103 -7.136 1.00 0.00 H new ATOM 248 N HIS A 17 -1.626 -3.818 -6.847 1.00 0.00 N ATOM 249 CA HIS A 17 -0.346 -4.414 -7.102 1.00 0.00 C ATOM 250 C HIS A 17 0.066 -4.049 -8.518 1.00 0.00 C ATOM 251 O HIS A 17 0.915 -3.175 -8.706 1.00 0.00 O ATOM 252 CB HIS A 17 -0.463 -5.922 -6.842 1.00 0.00 C ATOM 253 CG HIS A 17 0.865 -6.576 -6.629 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.371 -7.629 -7.351 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.848 -6.113 -5.805 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.654 -7.780 -6.981 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.994 -6.862 -6.055 1.00 0.00 N ATOM 0 H HIS A 17 -2.320 -4.021 -7.566 1.00 0.00 H new ATOM 0 HA HIS A 17 0.440 -4.045 -6.443 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.090 -6.088 -5.966 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.965 -6.394 -7.687 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.868 -8.190 -8.038 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.754 -5.311 -5.088 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.321 -8.534 -7.372 1.00 0.00 H new ATOM 265 N LYS A 18 -0.583 -4.648 -9.521 1.00 0.00 N ATOM 266 CA LYS A 18 -0.272 -4.268 -10.892 1.00 0.00 C ATOM 267 C LYS A 18 -0.908 -2.905 -11.151 1.00 0.00 C ATOM 268 O LYS A 18 -0.224 -2.012 -11.632 1.00 0.00 O ATOM 269 CB LYS A 18 -0.676 -5.323 -11.924 1.00 0.00 C ATOM 270 CG LYS A 18 -0.101 -5.021 -13.321 1.00 0.00 C ATOM 271 CD LYS A 18 -1.163 -5.217 -14.410 1.00 0.00 C ATOM 272 CE LYS A 18 -1.651 -6.667 -14.524 1.00 0.00 C ATOM 273 NZ LYS A 18 -3.006 -6.722 -15.102 1.00 0.00 N ATOM 0 H LYS A 18 -1.297 -5.368 -9.414 1.00 0.00 H new ATOM 0 HA LYS A 18 0.809 -4.199 -11.010 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.330 -6.303 -11.594 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.763 -5.373 -11.984 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.270 -3.997 -13.351 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.749 -5.674 -13.516 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.014 -4.569 -14.199 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.753 -4.902 -15.369 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.962 -7.239 -15.146 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.652 -7.133 -13.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.295 -7.715 -15.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.674 -6.238 -14.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.007 -6.252 -16.030 1.00 0.00 H new ATOM 287 N ALA A 19 -2.178 -2.724 -10.773 1.00 0.00 N ATOM 288 CA ALA A 19 -2.878 -1.446 -10.869 1.00 0.00 C ATOM 289 C ALA A 19 -2.026 -0.262 -10.383 1.00 0.00 C ATOM 290 O ALA A 19 -2.014 0.788 -11.022 1.00 0.00 O ATOM 291 CB ALA A 19 -4.198 -1.541 -10.101 1.00 0.00 C ATOM 0 H ALA A 19 -2.753 -3.473 -10.387 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.081 -1.247 -11.921 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.727 -0.590 -10.168 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.814 -2.330 -10.532 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.995 -1.770 -9.055 1.00 0.00 H new ATOM 297 N HIS A 20 -1.277 -0.434 -9.285 1.00 0.00 N ATOM 298 CA HIS A 20 -0.302 0.577 -8.871 1.00 0.00 C ATOM 299 C HIS A 20 0.887 0.557 -9.839 1.00 0.00 C ATOM 300 O HIS A 20 1.225 1.589 -10.424 1.00 0.00 O ATOM 301 CB HIS A 20 0.129 0.419 -7.395 1.00 0.00 C ATOM 302 CG HIS A 20 -0.725 1.192 -6.407 1.00 0.00 C ATOM 303 ND1 HIS A 20 -2.038 1.542 -6.604 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.367 1.660 -5.158 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.461 2.150 -5.491 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.488 2.274 -4.568 1.00 0.00 N ATOM 0 H HIS A 20 -1.328 -1.252 -8.677 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.775 1.558 -8.921 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.100 -0.638 -7.132 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.164 0.745 -7.295 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.589 1.370 -7.445 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.611 1.570 -4.708 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.472 2.503 -5.348 1.00 0.00 H new ATOM 314 N ALA A 21 1.529 -0.607 -10.010 1.00 0.00 N ATOM 315 CA ALA A 21 2.706 -0.767 -10.858 1.00 0.00 C ATOM 316 C ALA A 21 2.596 -0.088 -12.230 1.00 0.00 C ATOM 317 O ALA A 21 3.583 0.482 -12.684 1.00 0.00 O ATOM 318 CB ALA A 21 3.071 -2.242 -11.027 1.00 0.00 C ATOM 0 H ALA A 21 1.237 -1.472 -9.555 1.00 0.00 H new ATOM 0 HA ALA A 21 3.506 -0.250 -10.328 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.952 -2.328 -11.664 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.285 -2.678 -10.051 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.237 -2.773 -11.487 1.00 0.00 H new ATOM 324 N GLU A 22 1.421 -0.129 -12.873 1.00 0.00 N ATOM 325 CA GLU A 22 1.146 0.548 -14.141 1.00 0.00 C ATOM 326 C GLU A 22 1.727 1.967 -14.164 1.00 0.00 C ATOM 327 O GLU A 22 2.311 2.390 -15.158 1.00 0.00 O ATOM 328 CB GLU A 22 -0.372 0.636 -14.380 1.00 0.00 C ATOM 329 CG GLU A 22 -1.059 -0.711 -14.647 1.00 0.00 C ATOM 330 CD GLU A 22 -0.585 -1.383 -15.927 1.00 0.00 C ATOM 331 OE1 GLU A 22 -0.558 -0.682 -16.960 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.279 -2.593 -15.851 1.00 0.00 O ATOM 0 H GLU A 22 0.619 -0.647 -12.515 1.00 0.00 H new ATOM 0 HA GLU A 22 1.620 -0.039 -14.927 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.837 1.099 -13.510 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.555 1.296 -15.228 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.876 -1.378 -13.805 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.137 -0.557 -14.703 1.00 0.00 H new ATOM 339 N LYS A 23 1.524 2.714 -13.073 1.00 0.00 N ATOM 340 CA LYS A 23 2.005 4.083 -12.933 1.00 0.00 C ATOM 341 C LYS A 23 3.284 4.128 -12.094 1.00 0.00 C ATOM 342 O LYS A 23 4.101 5.028 -12.276 1.00 0.00 O ATOM 343 CB LYS A 23 0.896 4.941 -12.313 1.00 0.00 C ATOM 344 CG LYS A 23 -0.300 5.082 -13.273 1.00 0.00 C ATOM 345 CD LYS A 23 -0.338 6.451 -13.970 1.00 0.00 C ATOM 346 CE LYS A 23 -0.827 7.546 -13.006 1.00 0.00 C ATOM 347 NZ LYS A 23 -0.916 8.869 -13.657 1.00 0.00 N ATOM 0 H LYS A 23 1.015 2.376 -12.256 1.00 0.00 H new ATOM 0 HA LYS A 23 2.254 4.484 -13.915 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.564 4.491 -11.378 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.289 5.928 -12.070 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.251 4.296 -14.026 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.226 4.935 -12.718 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.656 6.703 -14.339 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.997 6.404 -14.837 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.806 7.270 -12.614 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.148 7.607 -12.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.250 9.573 -12.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.022 9.147 -14.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.584 8.820 -14.453 1.00 0.00 H new ATOM 361 N LEU A 24 3.435 3.189 -11.156 1.00 0.00 N ATOM 362 CA LEU A 24 4.596 3.079 -10.290 1.00 0.00 C ATOM 363 C LEU A 24 5.681 2.218 -10.944 1.00 0.00 C ATOM 364 O LEU A 24 6.427 2.696 -11.794 1.00 0.00 O ATOM 365 CB LEU A 24 4.139 2.567 -8.910 1.00 0.00 C ATOM 366 CG LEU A 24 3.670 3.739 -8.045 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.400 3.399 -7.259 1.00 0.00 C ATOM 368 CD2 LEU A 24 4.828 4.000 -7.092 1.00 0.00 C ATOM 0 H LEU A 24 2.733 2.471 -10.979 1.00 0.00 H new ATOM 0 HA LEU A 24 5.058 4.055 -10.138 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.330 1.847 -9.030 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.959 2.046 -8.417 1.00 0.00 H new ATOM 0 HG LEU A 24 3.417 4.606 -8.655 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.102 4.259 -6.659 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.599 3.147 -7.954 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.594 2.549 -6.605 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.576 4.830 -6.432 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.018 3.107 -6.497 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.721 4.251 -7.665 1.00 0.00 H new ATOM 380 N GLY A 25 5.819 0.973 -10.495 1.00 0.00 N ATOM 381 CA GLY A 25 6.943 0.106 -10.763 1.00 0.00 C ATOM 382 C GLY A 25 7.052 -0.822 -9.558 1.00 0.00 C ATOM 383 O GLY A 25 6.225 -0.749 -8.648 1.00 0.00 O ATOM 0 H GLY A 25 5.113 0.529 -9.908 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.788 -0.462 -11.680 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.858 0.683 -10.896 1.00 0.00 H new ATOM 387 N CYS A 26 8.047 -1.701 -9.564 1.00 0.00 N ATOM 388 CA CYS A 26 8.277 -2.685 -8.516 1.00 0.00 C ATOM 389 C CYS A 26 9.146 -2.039 -7.444 1.00 0.00 C ATOM 390 O CYS A 26 8.817 -2.060 -6.259 1.00 0.00 O ATOM 391 CB CYS A 26 8.904 -3.931 -9.100 1.00 0.00 C ATOM 392 SG CYS A 26 8.168 -4.426 -10.693 1.00 0.00 S ATOM 0 H CYS A 26 8.733 -1.749 -10.317 1.00 0.00 H new ATOM 0 HA CYS A 26 7.338 -2.998 -8.059 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.972 -3.762 -9.237 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.800 -4.750 -8.389 1.00 0.00 H new ATOM 0 HG CYS A 26 8.759 -5.498 -11.129 1.00 0.00 H new ATOM 397 N ASP A 27 10.215 -1.395 -7.912 1.00 0.00 N ATOM 398 CA ASP A 27 11.225 -0.629 -7.194 1.00 0.00 C ATOM 399 C ASP A 27 10.611 0.320 -6.161 1.00 0.00 C ATOM 400 O ASP A 27 11.220 0.651 -5.149 1.00 0.00 O ATOM 401 CB ASP A 27 12.034 0.201 -8.214 1.00 0.00 C ATOM 402 CG ASP A 27 12.415 -0.547 -9.491 1.00 0.00 C ATOM 403 OD1 ASP A 27 11.465 -0.981 -10.186 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.630 -0.655 -9.759 1.00 0.00 O ATOM 0 H ASP A 27 10.413 -1.400 -8.913 1.00 0.00 H new ATOM 0 HA ASP A 27 11.862 -1.334 -6.659 1.00 0.00 H new ATOM 0 HB2 ASP A 27 11.453 1.083 -8.486 1.00 0.00 H new ATOM 0 HB3 ASP A 27 12.945 0.555 -7.732 1.00 0.00 H new ATOM 409 N ALA A 28 9.406 0.813 -6.451 1.00 0.00 N ATOM 410 CA ALA A 28 8.703 1.740 -5.584 1.00 0.00 C ATOM 411 C ALA A 28 8.350 1.121 -4.228 1.00 0.00 C ATOM 412 O ALA A 28 8.229 1.852 -3.246 1.00 0.00 O ATOM 413 CB ALA A 28 7.445 2.225 -6.295 1.00 0.00 C ATOM 0 H ALA A 28 8.894 0.575 -7.300 1.00 0.00 H new ATOM 0 HA ALA A 28 9.365 2.580 -5.377 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.909 2.923 -5.651 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.722 2.726 -7.222 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.803 1.373 -6.520 1.00 0.00 H new ATOM 419 N CYS A 29 8.127 -0.198 -4.187 1.00 0.00 N ATOM 420 CA CYS A 29 7.682 -0.916 -2.994 1.00 0.00 C ATOM 421 C CYS A 29 8.697 -1.988 -2.583 1.00 0.00 C ATOM 422 O CYS A 29 8.899 -2.224 -1.392 1.00 0.00 O ATOM 423 CB CYS A 29 6.329 -1.536 -3.237 1.00 0.00 C ATOM 424 SG CYS A 29 5.056 -0.265 -3.506 1.00 0.00 S ATOM 0 H CYS A 29 8.254 -0.804 -4.998 1.00 0.00 H new ATOM 0 HA CYS A 29 7.602 -0.201 -2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.379 -2.193 -4.105 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.052 -2.156 -2.384 1.00 0.00 H new ATOM 0 HG CYS A 29 3.908 -0.838 -3.714 1.00 0.00 H new ATOM 429 N HIS A 30 9.310 -2.663 -3.558 1.00 0.00 N ATOM 430 CA HIS A 30 10.285 -3.717 -3.367 1.00 0.00 C ATOM 431 C HIS A 30 11.679 -3.182 -3.695 1.00 0.00 C ATOM 432 O HIS A 30 11.805 -2.134 -4.318 1.00 0.00 O ATOM 433 CB HIS A 30 9.933 -4.845 -4.335 1.00 0.00 C ATOM 434 CG HIS A 30 8.568 -5.446 -4.118 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.209 -6.286 -3.089 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.502 -5.355 -4.974 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.958 -6.707 -3.337 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.483 -6.169 -4.471 1.00 0.00 N ATOM 0 H HIS A 30 9.126 -2.474 -4.543 1.00 0.00 H new ATOM 0 HA HIS A 30 10.276 -4.073 -2.337 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.991 -4.464 -5.355 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.682 -5.632 -4.245 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.457 -4.761 -5.875 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.407 -7.389 -2.707 1.00 0.00 H new ATOM 0 HE2 HIS A 30 5.563 -6.323 -4.883 1.00 0.00 H new ATOM 446 N GLU A 31 12.722 -3.926 -3.323 1.00 0.00 N ATOM 447 CA GLU A 31 14.094 -3.673 -3.731 1.00 0.00 C ATOM 448 C GLU A 31 14.828 -5.008 -3.579 1.00 0.00 C ATOM 449 O GLU A 31 14.353 -5.881 -2.847 1.00 0.00 O ATOM 450 CB GLU A 31 14.707 -2.548 -2.874 1.00 0.00 C ATOM 451 CG GLU A 31 15.518 -1.539 -3.702 1.00 0.00 C ATOM 452 CD GLU A 31 16.820 -2.124 -4.226 1.00 0.00 C ATOM 453 OE1 GLU A 31 16.747 -2.842 -5.247 1.00 0.00 O ATOM 454 OE2 GLU A 31 17.856 -1.891 -3.570 1.00 0.00 O ATOM 0 H GLU A 31 12.628 -4.740 -2.715 1.00 0.00 H new ATOM 0 HA GLU A 31 14.168 -3.325 -4.761 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.909 -2.022 -2.350 1.00 0.00 H new ATOM 0 HB3 GLU A 31 15.352 -2.988 -2.114 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.914 -1.196 -4.542 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.738 -0.665 -3.089 1.00 0.00 H new ATOM 461 N GLY A 32 15.944 -5.195 -4.281 1.00 0.00 N ATOM 462 CA GLY A 32 16.785 -6.380 -4.210 1.00 0.00 C ATOM 463 C GLY A 32 16.149 -7.578 -4.915 1.00 0.00 C ATOM 464 O GLY A 32 16.709 -8.123 -5.865 1.00 0.00 O ATOM 0 H GLY A 32 16.297 -4.498 -4.937 1.00 0.00 H new ATOM 0 HA2 GLY A 32 17.753 -6.165 -4.663 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.970 -6.631 -3.166 1.00 0.00 H new ATOM 468 N THR A 33 14.990 -8.028 -4.435 1.00 0.00 N ATOM 469 CA THR A 33 14.214 -9.130 -4.985 1.00 0.00 C ATOM 470 C THR A 33 12.774 -8.928 -4.503 1.00 0.00 C ATOM 471 O THR A 33 12.564 -8.863 -3.292 1.00 0.00 O ATOM 472 CB THR A 33 14.793 -10.467 -4.486 1.00 0.00 C ATOM 473 OG1 THR A 33 16.067 -10.699 -5.055 1.00 0.00 O ATOM 474 CG2 THR A 33 13.912 -11.666 -4.847 1.00 0.00 C ATOM 0 H THR A 33 14.550 -7.612 -3.614 1.00 0.00 H new ATOM 0 HA THR A 33 14.247 -9.152 -6.074 1.00 0.00 H new ATOM 0 HB THR A 33 14.850 -10.378 -3.401 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.376 -9.887 -5.508 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.370 -12.581 -4.470 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.927 -11.542 -4.398 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.811 -11.731 -5.930 1.00 0.00 H new ATOM 482 N PRO A 34 11.780 -8.799 -5.395 1.00 0.00 N ATOM 483 CA PRO A 34 10.408 -8.603 -4.977 1.00 0.00 C ATOM 484 C PRO A 34 9.855 -9.932 -4.468 1.00 0.00 C ATOM 485 O PRO A 34 10.023 -10.972 -5.103 1.00 0.00 O ATOM 486 CB PRO A 34 9.678 -8.092 -6.215 1.00 0.00 C ATOM 487 CG PRO A 34 10.426 -8.768 -7.364 1.00 0.00 C ATOM 488 CD PRO A 34 11.863 -8.878 -6.845 1.00 0.00 C ATOM 0 HA PRO A 34 10.294 -7.889 -4.161 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.623 -8.368 -6.203 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.723 -7.005 -6.289 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.007 -9.748 -7.594 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.374 -8.177 -8.278 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.319 -9.817 -7.158 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.483 -8.075 -7.243 1.00 0.00 H new ATOM 496 N ALA A 35 9.215 -9.899 -3.301 1.00 0.00 N ATOM 497 CA ALA A 35 8.698 -11.061 -2.610 1.00 0.00 C ATOM 498 C ALA A 35 7.616 -10.567 -1.657 1.00 0.00 C ATOM 499 O ALA A 35 7.363 -9.363 -1.582 1.00 0.00 O ATOM 500 CB ALA A 35 9.835 -11.765 -1.859 1.00 0.00 C ATOM 0 H ALA A 35 9.040 -9.028 -2.799 1.00 0.00 H new ATOM 0 HA ALA A 35 8.275 -11.788 -3.304 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.442 -12.639 -1.340 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.601 -12.078 -2.569 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.272 -11.079 -1.134 1.00 0.00 H new ATOM 506 N LYS A 36 6.967 -11.484 -0.940 1.00 0.00 N ATOM 507 CA LYS A 36 5.850 -11.132 -0.086 1.00 0.00 C ATOM 508 C LYS A 36 6.275 -10.226 1.081 1.00 0.00 C ATOM 509 O LYS A 36 6.889 -10.685 2.043 1.00 0.00 O ATOM 510 CB LYS A 36 5.055 -12.381 0.288 1.00 0.00 C ATOM 511 CG LYS A 36 5.837 -13.388 1.135 1.00 0.00 C ATOM 512 CD LYS A 36 5.061 -13.713 2.411 1.00 0.00 C ATOM 513 CE LYS A 36 5.066 -12.565 3.434 1.00 0.00 C ATOM 514 NZ LYS A 36 4.263 -12.879 4.632 1.00 0.00 N ATOM 0 H LYS A 36 7.202 -12.477 -0.939 1.00 0.00 H new ATOM 0 HA LYS A 36 5.150 -10.505 -0.638 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.161 -12.080 0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.720 -12.873 -0.625 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.010 -14.300 0.563 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.815 -12.980 1.389 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.030 -13.954 2.150 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.489 -14.603 2.872 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.092 -12.352 3.733 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.677 -11.661 2.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.296 -12.076 5.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.277 -13.057 4.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.649 -13.726 5.097 1.00 0.00 H new ATOM 528 N ILE A 37 5.962 -8.930 1.000 1.00 0.00 N ATOM 529 CA ILE A 37 6.240 -7.985 2.075 1.00 0.00 C ATOM 530 C ILE A 37 5.426 -8.395 3.310 1.00 0.00 C ATOM 531 O ILE A 37 4.270 -8.800 3.198 1.00 0.00 O ATOM 532 CB ILE A 37 5.944 -6.539 1.623 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.763 -6.193 0.360 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.249 -5.539 2.751 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.541 -4.767 -0.157 1.00 0.00 C ATOM 0 H ILE A 37 5.510 -8.511 0.187 1.00 0.00 H new ATOM 0 HA ILE A 37 7.298 -8.010 2.336 1.00 0.00 H new ATOM 0 HB ILE A 37 4.883 -6.467 1.383 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.822 -6.328 0.578 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.508 -6.899 -0.430 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.033 -4.527 2.409 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.630 -5.769 3.618 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.301 -5.611 3.027 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.151 -4.603 -1.045 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.489 -4.631 -0.409 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.824 -4.052 0.615 1.00 0.00 H new ATOM 547 N ALA A 38 6.031 -8.311 4.495 1.00 0.00 N ATOM 548 CA ALA A 38 5.409 -8.730 5.746 1.00 0.00 C ATOM 549 C ALA A 38 4.417 -7.676 6.244 1.00 0.00 C ATOM 550 O ALA A 38 4.631 -7.048 7.280 1.00 0.00 O ATOM 551 CB ALA A 38 6.497 -9.035 6.781 1.00 0.00 C ATOM 0 H ALA A 38 6.976 -7.946 4.612 1.00 0.00 H new ATOM 0 HA ALA A 38 4.836 -9.642 5.578 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.032 -9.348 7.716 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.139 -9.834 6.410 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.095 -8.140 6.955 1.00 0.00 H new ATOM 557 N ILE A 39 3.324 -7.486 5.505 1.00 0.00 N ATOM 558 CA ILE A 39 2.246 -6.605 5.921 1.00 0.00 C ATOM 559 C ILE A 39 1.429 -7.267 7.041 1.00 0.00 C ATOM 560 O ILE A 39 1.182 -8.470 6.996 1.00 0.00 O ATOM 561 CB ILE A 39 1.372 -6.232 4.710 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.166 -5.548 3.580 1.00 0.00 C ATOM 563 CG2 ILE A 39 0.211 -5.343 5.167 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.863 -4.245 3.984 1.00 0.00 C ATOM 0 H ILE A 39 3.166 -7.939 4.605 1.00 0.00 H new ATOM 0 HA ILE A 39 2.662 -5.680 6.321 1.00 0.00 H new ATOM 0 HB ILE A 39 0.985 -7.161 4.292 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.917 -6.245 3.209 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.488 -5.340 2.753 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.406 -5.080 4.308 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.394 -5.881 5.897 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.606 -4.434 5.622 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.396 -3.836 3.126 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.119 -3.525 4.326 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.571 -4.445 4.789 1.00 0.00 H new ATOM 576 N ASP A 40 1.024 -6.462 8.033 1.00 0.00 N ATOM 577 CA ASP A 40 0.125 -6.816 9.130 1.00 0.00 C ATOM 578 C ASP A 40 -0.217 -5.539 9.895 1.00 0.00 C ATOM 579 O ASP A 40 -1.331 -5.022 9.860 1.00 0.00 O ATOM 580 CB ASP A 40 0.792 -7.813 10.092 1.00 0.00 C ATOM 581 CG ASP A 40 -0.062 -8.011 11.341 1.00 0.00 C ATOM 582 OD1 ASP A 40 -1.065 -8.744 11.236 1.00 0.00 O ATOM 583 OD2 ASP A 40 0.285 -7.391 12.369 1.00 0.00 O ATOM 0 H ASP A 40 1.335 -5.492 8.091 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.771 -7.283 8.721 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.937 -8.769 9.589 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.779 -7.448 10.375 1.00 0.00 H new ATOM 588 N LYS A 41 0.806 -5.019 10.563 1.00 0.00 N ATOM 589 CA LYS A 41 0.850 -3.858 11.421 1.00 0.00 C ATOM 590 C LYS A 41 2.342 -3.527 11.501 1.00 0.00 C ATOM 591 O LYS A 41 3.183 -4.320 11.079 1.00 0.00 O ATOM 592 CB LYS A 41 0.280 -4.152 12.825 1.00 0.00 C ATOM 593 CG LYS A 41 -1.228 -4.453 12.847 1.00 0.00 C ATOM 594 CD LYS A 41 -1.723 -4.645 14.290 1.00 0.00 C ATOM 595 CE LYS A 41 -3.234 -4.930 14.378 1.00 0.00 C ATOM 596 NZ LYS A 41 -4.059 -3.729 14.127 1.00 0.00 N ATOM 0 H LYS A 41 1.725 -5.457 10.504 1.00 0.00 H new ATOM 0 HA LYS A 41 0.244 -3.039 11.034 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.814 -5.002 13.250 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.477 -3.296 13.471 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.774 -3.636 12.376 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.433 -5.351 12.264 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.177 -5.469 14.748 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.494 -3.750 14.868 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.496 -5.703 13.655 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.468 -5.326 15.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.066 -3.978 14.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.832 -2.999 14.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.860 -3.364 13.174 1.00 0.00 H new ATOM 610 N LYS A 42 2.667 -2.331 11.985 1.00 0.00 N ATOM 611 CA LYS A 42 4.034 -1.828 12.123 1.00 0.00 C ATOM 612 C LYS A 42 4.842 -1.871 10.810 1.00 0.00 C ATOM 613 O LYS A 42 6.069 -1.785 10.838 1.00 0.00 O ATOM 614 CB LYS A 42 4.782 -2.573 13.247 1.00 0.00 C ATOM 615 CG LYS A 42 3.991 -2.656 14.562 1.00 0.00 C ATOM 616 CD LYS A 42 4.768 -3.396 15.665 1.00 0.00 C ATOM 617 CE LYS A 42 5.943 -2.574 16.220 1.00 0.00 C ATOM 618 NZ LYS A 42 6.618 -3.256 17.346 1.00 0.00 N ATOM 0 H LYS A 42 1.965 -1.663 12.303 1.00 0.00 H new ATOM 0 HA LYS A 42 3.942 -0.775 12.390 1.00 0.00 H new ATOM 0 HB2 LYS A 42 5.016 -3.583 12.909 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.731 -2.071 13.435 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.751 -1.649 14.903 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.045 -3.166 14.383 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.087 -3.643 16.479 1.00 0.00 H new ATOM 0 HD3 LYS A 42 5.145 -4.338 15.268 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.664 -2.390 15.424 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.580 -1.601 16.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 7.403 -2.666 17.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.938 -3.409 18.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.989 -4.173 17.025 1.00 0.00 H new ATOM 632 N SER A 43 4.161 -1.973 9.663 1.00 0.00 N ATOM 633 CA SER A 43 4.752 -2.016 8.335 1.00 0.00 C ATOM 634 C SER A 43 3.888 -1.127 7.442 1.00 0.00 C ATOM 635 O SER A 43 4.219 0.047 7.259 1.00 0.00 O ATOM 636 CB SER A 43 4.867 -3.472 7.861 1.00 0.00 C ATOM 637 OG SER A 43 5.343 -3.517 6.532 1.00 0.00 O ATOM 0 H SER A 43 3.143 -2.030 9.642 1.00 0.00 H new ATOM 0 HA SER A 43 5.772 -1.633 8.312 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.542 -4.023 8.516 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.894 -3.960 7.923 1.00 0.00 H new ATOM 0 HG SER A 43 5.414 -4.450 6.241 1.00 0.00 H new ATOM 643 N ALA A 44 2.736 -1.638 6.972 1.00 0.00 N ATOM 644 CA ALA A 44 1.656 -0.868 6.332 1.00 0.00 C ATOM 645 C ALA A 44 1.493 0.486 7.017 1.00 0.00 C ATOM 646 O ALA A 44 1.480 1.566 6.423 1.00 0.00 O ATOM 647 CB ALA A 44 0.356 -1.666 6.474 1.00 0.00 C ATOM 0 H ALA A 44 2.525 -2.634 7.030 1.00 0.00 H new ATOM 0 HA ALA A 44 1.895 -0.700 5.282 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.461 -1.116 6.007 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.468 -2.634 5.985 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.135 -1.816 7.531 1.00 0.00 H new ATOM 653 N HIS A 45 1.432 0.351 8.330 1.00 0.00 N ATOM 654 CA HIS A 45 1.127 1.352 9.332 1.00 0.00 C ATOM 655 C HIS A 45 2.381 1.891 10.004 1.00 0.00 C ATOM 656 O HIS A 45 2.315 2.498 11.070 1.00 0.00 O ATOM 657 CB HIS A 45 0.186 0.701 10.334 1.00 0.00 C ATOM 658 CG HIS A 45 -1.249 1.037 10.032 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.982 1.926 10.773 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.991 0.700 8.924 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.154 2.090 10.152 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.221 1.369 9.016 1.00 0.00 N ATOM 0 H HIS A 45 1.614 -0.555 8.762 1.00 0.00 H new ATOM 0 HA HIS A 45 0.655 2.219 8.869 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.321 -0.380 10.314 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.436 1.035 11.341 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.683 0.040 8.127 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.950 2.723 10.516 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -4.001 1.320 8.361 1.00 0.00 H new ATOM 670 N LYS A 46 3.515 1.721 9.339 1.00 0.00 N ATOM 671 CA LYS A 46 4.757 2.381 9.698 1.00 0.00 C ATOM 672 C LYS A 46 5.153 3.234 8.507 1.00 0.00 C ATOM 673 O LYS A 46 4.978 4.453 8.535 1.00 0.00 O ATOM 674 CB LYS A 46 5.821 1.345 10.083 1.00 0.00 C ATOM 675 CG LYS A 46 7.192 1.984 10.338 1.00 0.00 C ATOM 676 CD LYS A 46 8.189 0.931 10.836 1.00 0.00 C ATOM 677 CE LYS A 46 9.596 1.544 10.915 1.00 0.00 C ATOM 678 NZ LYS A 46 10.605 0.574 11.390 1.00 0.00 N ATOM 0 H LYS A 46 3.597 1.112 8.525 1.00 0.00 H new ATOM 0 HA LYS A 46 4.646 3.019 10.575 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.499 0.812 10.978 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.910 0.606 9.287 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.564 2.441 9.421 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.097 2.781 11.075 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.886 0.565 11.817 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.193 0.073 10.163 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.885 1.913 9.931 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.578 2.404 11.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.538 1.033 11.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.346 0.241 12.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.643 -0.235 10.738 1.00 0.00 H new ATOM 692 N ASP A 47 5.663 2.572 7.470 1.00 0.00 N ATOM 693 CA ASP A 47 6.252 3.228 6.314 1.00 0.00 C ATOM 694 C ASP A 47 6.153 2.352 5.057 1.00 0.00 C ATOM 695 O ASP A 47 6.893 2.547 4.100 1.00 0.00 O ATOM 696 CB ASP A 47 7.700 3.606 6.666 1.00 0.00 C ATOM 697 CG ASP A 47 8.290 4.649 5.726 1.00 0.00 C ATOM 698 OD1 ASP A 47 7.614 5.685 5.539 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.429 4.423 5.271 1.00 0.00 O ATOM 0 H ASP A 47 5.677 1.554 7.412 1.00 0.00 H new ATOM 0 HA ASP A 47 5.699 4.136 6.074 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.732 3.986 7.687 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.320 2.710 6.640 1.00 0.00 H new ATOM 704 N ALA A 48 5.235 1.378 5.047 1.00 0.00 N ATOM 705 CA ALA A 48 5.000 0.515 3.897 1.00 0.00 C ATOM 706 C ALA A 48 3.799 1.015 3.098 1.00 0.00 C ATOM 707 O ALA A 48 3.897 1.162 1.882 1.00 0.00 O ATOM 708 CB ALA A 48 4.791 -0.924 4.363 1.00 0.00 C ATOM 0 H ALA A 48 4.634 1.170 5.844 1.00 0.00 H new ATOM 0 HA ALA A 48 5.872 0.541 3.244 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.616 -1.565 3.499 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.679 -1.267 4.895 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.929 -0.969 5.029 1.00 0.00 H new ATOM 714 N CYS A 49 2.664 1.270 3.772 1.00 0.00 N ATOM 715 CA CYS A 49 1.474 1.787 3.112 1.00 0.00 C ATOM 716 C CYS A 49 1.376 3.297 3.345 1.00 0.00 C ATOM 717 O CYS A 49 1.594 4.067 2.408 1.00 0.00 O ATOM 718 CB CYS A 49 0.202 1.031 3.443 1.00 0.00 C ATOM 719 SG CYS A 49 0.043 -0.649 2.761 1.00 0.00 S ATOM 0 H CYS A 49 2.556 1.123 4.775 1.00 0.00 H new ATOM 0 HA CYS A 49 1.585 1.615 2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.118 0.966 4.528 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.645 1.621 3.092 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.092 -1.163 3.133 1.00 0.00 H new ATOM 724 N LYS A 50 1.036 3.756 4.561 1.00 0.00 N ATOM 725 CA LYS A 50 0.825 5.180 4.811 1.00 0.00 C ATOM 726 C LYS A 50 2.136 5.979 4.821 1.00 0.00 C ATOM 727 O LYS A 50 2.556 6.464 5.874 1.00 0.00 O ATOM 728 CB LYS A 50 0.021 5.388 6.105 1.00 0.00 C ATOM 729 CG LYS A 50 0.621 4.644 7.309 1.00 0.00 C ATOM 730 CD LYS A 50 0.605 5.468 8.613 1.00 0.00 C ATOM 731 CE LYS A 50 1.988 5.488 9.285 1.00 0.00 C ATOM 732 NZ LYS A 50 3.005 6.211 8.495 1.00 0.00 N ATOM 0 H LYS A 50 0.903 3.160 5.378 1.00 0.00 H new ATOM 0 HA LYS A 50 0.241 5.572 3.979 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.026 6.454 6.330 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -1.003 5.049 5.949 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.067 3.719 7.467 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.649 4.365 7.078 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.290 6.489 8.396 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.129 5.048 9.301 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.902 5.953 10.267 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.322 4.463 9.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.921 5.727 8.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.719 6.231 7.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.092 7.185 8.850 1.00 0.00 H new ATOM 746 N THR A 51 2.763 6.161 3.658 1.00 0.00 N ATOM 747 CA THR A 51 3.892 7.068 3.487 1.00 0.00 C ATOM 748 C THR A 51 3.841 7.707 2.100 1.00 0.00 C ATOM 749 O THR A 51 3.625 8.912 1.993 1.00 0.00 O ATOM 750 CB THR A 51 5.215 6.373 3.853 1.00 0.00 C ATOM 751 OG1 THR A 51 6.221 7.334 4.069 1.00 0.00 O ATOM 752 CG2 THR A 51 5.720 5.328 2.853 1.00 0.00 C ATOM 0 H THR A 51 2.496 5.676 2.801 1.00 0.00 H new ATOM 0 HA THR A 51 3.826 7.900 4.188 1.00 0.00 H new ATOM 0 HB THR A 51 4.988 5.816 4.762 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.022 6.895 4.423 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.658 4.904 3.212 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.979 4.535 2.750 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.883 5.800 1.884 1.00 0.00 H new ATOM 760 N CYS A 52 3.931 6.902 1.037 1.00 0.00 N ATOM 761 CA CYS A 52 3.874 7.356 -0.351 1.00 0.00 C ATOM 762 C CYS A 52 2.606 8.169 -0.603 1.00 0.00 C ATOM 763 O CYS A 52 2.632 9.219 -1.241 1.00 0.00 O ATOM 764 CB CYS A 52 3.908 6.144 -1.233 1.00 0.00 C ATOM 765 SG CYS A 52 3.679 6.614 -2.975 1.00 0.00 S ATOM 0 H CYS A 52 4.048 5.892 1.123 1.00 0.00 H new ATOM 0 HA CYS A 52 4.723 8.004 -0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.860 5.626 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.126 5.447 -0.933 1.00 0.00 H new ATOM 0 HG CYS A 52 3.714 5.549 -3.720 1.00 0.00 H new ATOM 770 N HIS A 53 1.494 7.684 -0.048 1.00 0.00 N ATOM 771 CA HIS A 53 0.213 8.364 -0.069 1.00 0.00 C ATOM 772 C HIS A 53 0.317 9.807 0.441 1.00 0.00 C ATOM 773 O HIS A 53 -0.329 10.703 -0.098 1.00 0.00 O ATOM 774 CB HIS A 53 -0.793 7.559 0.760 1.00 0.00 C ATOM 775 CG HIS A 53 -1.413 6.390 0.037 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.755 6.106 0.051 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.819 5.534 -0.859 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.966 5.105 -0.814 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.822 4.720 -1.409 1.00 0.00 N ATOM 0 H HIS A 53 1.466 6.787 0.437 1.00 0.00 H new ATOM 0 HA HIS A 53 -0.129 8.426 -1.102 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.293 7.191 1.656 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.588 8.227 1.091 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.234 5.494 -1.098 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.932 4.663 -1.009 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -1.708 3.990 -2.112 1.00 0.00 H new ATOM 787 N LYS A 54 1.142 10.062 1.463 1.00 0.00 N ATOM 788 CA LYS A 54 1.296 11.386 2.052 1.00 0.00 C ATOM 789 C LYS A 54 2.209 12.260 1.185 1.00 0.00 C ATOM 790 O LYS A 54 3.218 12.780 1.659 1.00 0.00 O ATOM 791 CB LYS A 54 1.829 11.267 3.482 1.00 0.00 C ATOM 792 CG LYS A 54 0.879 10.505 4.412 1.00 0.00 C ATOM 793 CD LYS A 54 1.547 10.110 5.739 1.00 0.00 C ATOM 794 CE LYS A 54 2.220 11.277 6.485 1.00 0.00 C ATOM 795 NZ LYS A 54 3.557 11.622 5.948 1.00 0.00 N ATOM 0 H LYS A 54 1.722 9.348 1.903 1.00 0.00 H new ATOM 0 HA LYS A 54 0.320 11.870 2.094 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.794 10.761 3.463 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.000 12.265 3.885 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.005 11.122 4.618 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.523 9.607 3.907 1.00 0.00 H new ATOM 0 HD2 LYS A 54 0.796 9.663 6.391 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.295 9.342 5.541 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.576 12.155 6.429 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.315 11.018 7.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.227 11.739 6.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.887 10.860 5.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.496 12.510 5.410 1.00 0.00 H new ATOM 809 N SER A 55 1.826 12.427 -0.077 1.00 0.00 N ATOM 810 CA SER A 55 2.491 13.219 -1.095 1.00 0.00 C ATOM 811 C SER A 55 1.504 14.279 -1.578 1.00 0.00 C ATOM 812 O SER A 55 1.738 15.482 -1.480 1.00 0.00 O ATOM 813 CB SER A 55 2.857 12.275 -2.248 1.00 0.00 C ATOM 814 OG SER A 55 1.745 11.447 -2.568 1.00 0.00 O ATOM 0 H SER A 55 0.983 11.979 -0.436 1.00 0.00 H new ATOM 0 HA SER A 55 3.390 13.704 -0.715 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.154 12.854 -3.123 1.00 0.00 H new ATOM 0 HB3 SER A 55 3.711 11.659 -1.968 1.00 0.00 H new ATOM 0 HG SER A 55 1.864 10.566 -2.156 1.00 0.00 H new ATOM 820 N ASN A 56 0.395 13.785 -2.126 1.00 0.00 N ATOM 821 CA ASN A 56 -0.649 14.566 -2.784 1.00 0.00 C ATOM 822 C ASN A 56 -1.877 13.728 -3.158 1.00 0.00 C ATOM 823 O ASN A 56 -2.966 14.284 -3.255 1.00 0.00 O ATOM 824 CB ASN A 56 -0.091 15.274 -4.034 1.00 0.00 C ATOM 825 CG ASN A 56 -0.278 16.785 -3.951 1.00 0.00 C ATOM 826 OD1 ASN A 56 -1.007 17.379 -4.738 1.00 0.00 O ATOM 827 ND2 ASN A 56 0.395 17.422 -2.998 1.00 0.00 N ATOM 0 H ASN A 56 0.192 12.786 -2.123 1.00 0.00 H new ATOM 0 HA ASN A 56 -0.979 15.311 -2.060 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.969 15.043 -4.142 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.592 14.893 -4.924 1.00 0.00 H new ATOM 0 HD21 ASN A 56 0.313 18.435 -2.906 1.00 0.00 H new ATOM 0 HD22 ASN A 56 0.993 16.898 -2.359 1.00 0.00 H new ATOM 834 N ASN A 57 -1.700 12.423 -3.417 1.00 0.00 N ATOM 835 CA ASN A 57 -2.742 11.511 -3.860 1.00 0.00 C ATOM 836 C ASN A 57 -4.053 11.626 -3.073 1.00 0.00 C ATOM 837 O ASN A 57 -4.081 12.030 -1.912 1.00 0.00 O ATOM 838 CB ASN A 57 -2.191 10.071 -3.926 1.00 0.00 C ATOM 839 CG ASN A 57 -2.318 9.206 -2.670 1.00 0.00 C ATOM 840 OD1 ASN A 57 -2.623 9.654 -1.573 1.00 0.00 O ATOM 841 ND2 ASN A 57 -2.086 7.909 -2.834 1.00 0.00 N ATOM 0 H ASN A 57 -0.793 11.968 -3.317 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.027 11.811 -4.868 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -2.697 9.555 -4.742 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -1.135 10.127 -4.190 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.161 7.273 -2.040 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -1.833 7.549 -3.754 1.00 0.00 H new ATOM 848 N GLY A 58 -5.151 11.254 -3.728 1.00 0.00 N ATOM 849 CA GLY A 58 -6.488 11.237 -3.151 1.00 0.00 C ATOM 850 C GLY A 58 -6.520 10.586 -1.762 1.00 0.00 C ATOM 851 O GLY A 58 -6.888 11.241 -0.782 1.00 0.00 O ATOM 0 H GLY A 58 -5.132 10.948 -4.701 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.862 12.258 -3.079 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.161 10.697 -3.817 1.00 0.00 H new ATOM 905 N CYS A 62 -6.049 10.013 5.795 1.00 0.00 N ATOM 906 CA CYS A 62 -6.123 8.850 6.673 1.00 0.00 C ATOM 907 C CYS A 62 -6.830 7.644 6.045 1.00 0.00 C ATOM 908 O CYS A 62 -6.154 6.683 5.696 1.00 0.00 O ATOM 909 CB CYS A 62 -6.608 9.183 8.071 1.00 0.00 C ATOM 910 SG CYS A 62 -7.081 7.697 9.037 1.00 0.00 S ATOM 0 HA CYS A 62 -5.090 8.525 6.800 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -5.824 9.721 8.603 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.465 9.853 8.003 1.00 0.00 H new ATOM 0 HG CYS A 62 -7.483 8.058 10.220 1.00 0.00 H new ATOM 915 N GLY A 63 -8.160 7.666 5.926 1.00 0.00 N ATOM 916 CA GLY A 63 -8.947 6.496 5.557 1.00 0.00 C ATOM 917 C GLY A 63 -8.449 5.907 4.240 1.00 0.00 C ATOM 918 O GLY A 63 -7.805 4.861 4.240 1.00 0.00 O ATOM 0 H GLY A 63 -8.721 8.503 6.085 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -8.883 5.745 6.345 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.997 6.772 5.464 1.00 0.00 H new ATOM 922 N GLY A 64 -8.721 6.634 3.151 1.00 0.00 N ATOM 923 CA GLY A 64 -8.242 6.486 1.783 1.00 0.00 C ATOM 924 C GLY A 64 -8.197 5.055 1.257 1.00 0.00 C ATOM 925 O GLY A 64 -8.980 4.660 0.398 1.00 0.00 O ATOM 0 H GLY A 64 -9.355 7.430 3.222 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.881 7.077 1.126 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.240 6.910 1.719 1.00 0.00 H new ATOM 929 N CYS A 65 -7.226 4.310 1.765 1.00 0.00 N ATOM 930 CA CYS A 65 -7.010 2.902 1.461 1.00 0.00 C ATOM 931 C CYS A 65 -8.216 2.107 1.950 1.00 0.00 C ATOM 932 O CYS A 65 -8.744 1.249 1.243 1.00 0.00 O ATOM 933 CB CYS A 65 -5.762 2.411 2.152 1.00 0.00 C ATOM 934 SG CYS A 65 -4.328 3.327 1.580 1.00 0.00 S ATOM 0 H CYS A 65 -6.542 4.682 2.424 1.00 0.00 H new ATOM 0 HA CYS A 65 -6.888 2.771 0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -5.867 2.525 3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.624 1.348 1.956 1.00 0.00 H new ATOM 0 HG CYS A 65 -3.264 2.891 2.187 1.00 0.00 H new ATOM 939 N HIS A 66 -8.613 2.408 3.186 1.00 0.00 N ATOM 940 CA HIS A 66 -9.787 1.885 3.847 1.00 0.00 C ATOM 941 C HIS A 66 -11.010 2.608 3.309 1.00 0.00 C ATOM 942 O HIS A 66 -11.130 3.825 3.460 1.00 0.00 O ATOM 943 CB HIS A 66 -9.663 2.115 5.351 1.00 0.00 C ATOM 944 CG HIS A 66 -8.480 1.399 5.932 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.417 0.052 6.190 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.310 1.969 6.349 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.235 -0.183 6.783 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.530 0.957 6.914 1.00 0.00 N ATOM 0 H HIS A 66 -8.091 3.057 3.775 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.883 0.816 3.659 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.573 3.183 5.548 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.572 1.774 5.846 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.134 -0.640 5.972 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.038 3.010 6.258 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.896 -1.155 7.110 1.00 0.00 H new ATOM 956 N ILE A 67 -11.920 1.863 2.685 1.00 0.00 N ATOM 957 CA ILE A 67 -13.164 2.443 2.213 1.00 0.00 C ATOM 958 C ILE A 67 -14.101 2.577 3.418 1.00 0.00 C ATOM 959 O ILE A 67 -14.645 1.578 3.885 1.00 0.00 O ATOM 960 CB ILE A 67 -13.741 1.612 1.053 1.00 0.00 C ATOM 961 CG1 ILE A 67 -12.711 1.579 -0.097 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.062 2.235 0.574 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.152 0.723 -1.288 1.00 0.00 C ATOM 0 H ILE A 67 -11.816 0.866 2.498 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.013 3.438 1.795 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.942 0.594 1.387 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.528 2.597 -0.440 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -11.764 1.196 0.285 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.467 1.643 -0.247 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -15.777 2.250 1.397 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -14.881 3.254 0.232 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.381 0.746 -2.058 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.307 -0.305 -0.960 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -14.083 1.118 -1.695 1.00 0.00 H new ATOM 975 N LYS A 68 -14.274 3.817 3.893 1.00 0.00 N ATOM 976 CA LYS A 68 -15.080 4.199 5.048 1.00 0.00 C ATOM 977 C LYS A 68 -14.445 3.733 6.362 1.00 0.00 C ATOM 978 O LYS A 68 -15.072 3.948 7.425 1.00 0.00 O ATOM 979 CB LYS A 68 -16.553 3.765 4.905 1.00 0.00 C ATOM 980 CG LYS A 68 -17.284 4.562 3.811 1.00 0.00 C ATOM 981 CD LYS A 68 -18.001 5.794 4.388 1.00 0.00 C ATOM 982 CE LYS A 68 -19.327 5.394 5.061 1.00 0.00 C ATOM 983 NZ LYS A 68 -19.977 6.532 5.742 1.00 0.00 N ATOM 984 OXT LYS A 68 -13.286 3.259 6.359 1.00 0.00 O ATOM 0 H LYS A 68 -13.828 4.622 3.453 1.00 0.00 H new ATOM 0 HA LYS A 68 -15.095 5.288 5.082 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -16.597 2.702 4.669 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -17.066 3.902 5.857 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -16.569 4.879 3.052 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -18.010 3.918 3.315 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -17.355 6.289 5.114 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -18.195 6.513 3.592 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -20.005 4.988 4.310 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -19.140 4.600 5.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -20.865 6.213 6.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -19.343 6.905 6.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -20.181 7.280 5.049 1.00 0.00 H new