USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 485 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 HD1:sc= -0.0107 K(o=0.28,f=-0.78) USER MOD Set 1.2: A 53 HIS : no HE2:sc= 0.292 K(o=0.28,f=-3.7!) USER MOD Set 2.1: A 51 THR OG1 : rot 156:sc= 2.36 USER MOD Set 2.2: A 54 LYS NZ :NH3+ 178:sc= 1.25 (180deg=0) USER MOD Set 3.1: A 17 HIS : no HD1:sc= -0.398 X(o=-1.2,f=-0.87) USER MOD Set 3.2: A 30 HIS : no HE2:sc= -0.827 K(o=-1.2,f=-1.7) USER MOD Set 4.1: A 10 LYS NZ :NH3+ -107:sc= 1.23 (180deg=-0.461!) USER MOD Set 4.2: A 45 HIS : no HD1:sc= 0 X(o=1.7,f=1.4) USER MOD Set 4.3: A 66 HIS : no HE2:sc= 0.425 K(o=1.7,f=-4!) USER MOD Set 5.1: A 5 THR OG1 : rot 31:sc= 0.583 USER MOD Set 5.2: A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 150:sc= 0.463 USER MOD Single : A 8 ASN : amide:sc= 0.127 K(o=0.13,f=-5.1!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.414 X(o=-0.41,f=-0.037) USER MOD Single : A 18 LYS NZ :NH3+ 170:sc= 1.23 (180deg=0.935) 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= -0.0116 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 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+ -162:sc= 1.2 (180deg=0.92) USER MOD Single : A 49 CYS SG : rot 180:sc= -0.131 USER MOD Single : A 50 LYS NZ :NH3+ 161:sc= 1.06 (180deg=0.53) USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= 0.756 K(o=0.76,f=-0.017) USER MOD Single : A 57 ASN : amide:sc= 1.09 K(o=1.1,f=-0.022) USER MOD Single : A 60 THR OG1 : rot -102:sc= 0.645 USER MOD Single : A 61 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0231) USER MOD Single : A 62 CYS SG : rot 180:sc= -0.0287 USER MOD Single : A 65 CYS SG : rot 180:sc= -0.146 USER MOD Single : A 68 LYS NZ :NH3+ -116:sc= 1.13 (180deg=0.325) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 8.881 2.192 -8.649 1.00 0.00 N ATOM 14 CA ASP A 2 8.072 1.024 -8.950 1.00 0.00 C ATOM 15 C ASP A 2 8.470 -0.187 -8.100 1.00 0.00 C ATOM 16 O ASP A 2 9.587 -0.232 -7.587 1.00 0.00 O ATOM 17 CB ASP A 2 8.197 0.688 -10.441 1.00 0.00 C ATOM 18 CG ASP A 2 7.093 -0.246 -10.914 1.00 0.00 C ATOM 19 OD1 ASP A 2 6.116 -0.421 -10.149 1.00 0.00 O ATOM 20 OD2 ASP A 2 7.196 -0.684 -12.081 1.00 0.00 O ATOM 0 HA ASP A 2 7.036 1.261 -8.708 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.166 1.609 -11.023 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.166 0.226 -10.628 1.00 0.00 H new ATOM 25 N VAL A 3 7.547 -1.147 -8.000 1.00 0.00 N ATOM 26 CA VAL A 3 7.635 -2.401 -7.253 1.00 0.00 C ATOM 27 C VAL A 3 8.706 -2.398 -6.164 1.00 0.00 C ATOM 28 O VAL A 3 9.799 -2.938 -6.328 1.00 0.00 O ATOM 29 CB VAL A 3 7.725 -3.608 -8.208 1.00 0.00 C ATOM 30 CG1 VAL A 3 6.377 -3.847 -8.900 1.00 0.00 C ATOM 31 CG2 VAL A 3 8.815 -3.449 -9.281 1.00 0.00 C ATOM 0 H VAL A 3 6.650 -1.059 -8.477 1.00 0.00 H new ATOM 0 HA VAL A 3 6.703 -2.503 -6.697 1.00 0.00 H new ATOM 0 HB VAL A 3 7.992 -4.464 -7.588 1.00 0.00 H new ATOM 0 HG11 VAL A 3 6.459 -4.703 -9.570 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.613 -4.046 -8.149 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.100 -2.962 -9.473 1.00 0.00 H new ATOM 0 HG21 VAL A 3 8.827 -4.331 -9.921 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.605 -2.566 -9.885 1.00 0.00 H new ATOM 0 HG23 VAL A 3 9.786 -3.337 -8.799 1.00 0.00 H new ATOM 41 N VAL A 4 8.361 -1.790 -5.031 1.00 0.00 N ATOM 42 CA VAL A 4 9.247 -1.600 -3.909 1.00 0.00 C ATOM 43 C VAL A 4 8.821 -2.596 -2.849 1.00 0.00 C ATOM 44 O VAL A 4 7.719 -3.152 -2.915 1.00 0.00 O ATOM 45 CB VAL A 4 9.137 -0.139 -3.446 1.00 0.00 C ATOM 46 CG1 VAL A 4 7.689 0.347 -3.399 1.00 0.00 C ATOM 47 CG2 VAL A 4 9.807 0.105 -2.085 1.00 0.00 C ATOM 0 H VAL A 4 7.428 -1.409 -4.874 1.00 0.00 H new ATOM 0 HA VAL A 4 10.295 -1.776 -4.150 1.00 0.00 H new ATOM 0 HB VAL A 4 9.674 0.440 -4.197 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.664 1.385 -3.066 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.248 0.274 -4.393 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.120 -0.271 -2.704 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.698 1.154 -1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.333 -0.521 -1.329 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.866 -0.145 -2.151 1.00 0.00 H new ATOM 57 N THR A 5 9.684 -2.817 -1.856 1.00 0.00 N ATOM 58 CA THR A 5 9.284 -3.577 -0.705 1.00 0.00 C ATOM 59 C THR A 5 9.775 -2.970 0.599 1.00 0.00 C ATOM 60 O THR A 5 10.882 -2.441 0.676 1.00 0.00 O ATOM 61 CB THR A 5 9.707 -5.045 -0.880 1.00 0.00 C ATOM 62 OG1 THR A 5 9.224 -5.764 0.222 1.00 0.00 O ATOM 63 CG2 THR A 5 11.221 -5.247 -0.980 1.00 0.00 C ATOM 0 H THR A 5 10.647 -2.480 -1.838 1.00 0.00 H new ATOM 0 HA THR A 5 8.197 -3.545 -0.634 1.00 0.00 H new ATOM 0 HB THR A 5 9.289 -5.395 -1.824 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.388 -5.359 0.536 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.439 -6.308 -1.102 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.606 -4.696 -1.839 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.698 -4.881 -0.071 1.00 0.00 H new ATOM 71 N TYR A 6 8.925 -3.087 1.622 1.00 0.00 N ATOM 72 CA TYR A 6 9.328 -2.967 3.012 1.00 0.00 C ATOM 73 C TYR A 6 9.724 -4.361 3.514 1.00 0.00 C ATOM 74 O TYR A 6 8.870 -5.221 3.770 1.00 0.00 O ATOM 75 CB TYR A 6 8.208 -2.328 3.846 1.00 0.00 C ATOM 76 CG TYR A 6 7.709 -0.975 3.360 1.00 0.00 C ATOM 77 CD1 TYR A 6 8.602 -0.007 2.855 1.00 0.00 C ATOM 78 CD2 TYR A 6 6.328 -0.697 3.373 1.00 0.00 C ATOM 79 CE1 TYR A 6 8.119 1.234 2.405 1.00 0.00 C ATOM 80 CE2 TYR A 6 5.854 0.548 2.930 1.00 0.00 C ATOM 81 CZ TYR A 6 6.760 1.555 2.567 1.00 0.00 C ATOM 82 OH TYR A 6 6.310 2.813 2.283 1.00 0.00 O ATOM 0 H TYR A 6 7.929 -3.270 1.500 1.00 0.00 H new ATOM 0 HA TYR A 6 10.189 -2.305 3.112 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.364 -3.017 3.874 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.562 -2.217 4.871 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.660 -0.220 2.814 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.632 -1.444 3.725 1.00 0.00 H new ATOM 0 HE1 TYR A 6 8.790 1.939 1.936 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.791 0.730 2.869 1.00 0.00 H new ATOM 0 HH TYR A 6 5.379 2.767 1.982 1.00 0.00 H new ATOM 92 N GLU A 7 11.036 -4.586 3.630 1.00 0.00 N ATOM 93 CA GLU A 7 11.618 -5.800 4.181 1.00 0.00 C ATOM 94 C GLU A 7 11.440 -5.846 5.701 1.00 0.00 C ATOM 95 O GLU A 7 12.364 -5.691 6.497 1.00 0.00 O ATOM 96 CB GLU A 7 13.065 -5.972 3.733 1.00 0.00 C ATOM 97 CG GLU A 7 13.916 -4.692 3.765 1.00 0.00 C ATOM 98 CD GLU A 7 15.394 -4.987 3.529 1.00 0.00 C ATOM 99 OE1 GLU A 7 15.686 -6.092 3.020 1.00 0.00 O ATOM 100 OE2 GLU A 7 16.205 -4.094 3.853 1.00 0.00 O ATOM 0 H GLU A 7 11.736 -3.906 3.333 1.00 0.00 H new ATOM 0 HA GLU A 7 11.080 -6.660 3.783 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.539 -6.720 4.368 1.00 0.00 H new ATOM 0 HB3 GLU A 7 13.070 -6.367 2.717 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.558 -3.999 3.004 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.794 -4.198 4.729 1.00 0.00 H new ATOM 107 N ASN A 8 10.194 -6.097 6.062 1.00 0.00 N ATOM 108 CA ASN A 8 9.703 -6.321 7.414 1.00 0.00 C ATOM 109 C ASN A 8 10.007 -7.761 7.824 1.00 0.00 C ATOM 110 O ASN A 8 10.395 -8.578 6.987 1.00 0.00 O ATOM 111 CB ASN A 8 8.195 -6.065 7.457 1.00 0.00 C ATOM 112 CG ASN A 8 7.445 -7.136 6.681 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.025 -8.158 7.222 1.00 0.00 O ATOM 114 ND2 ASN A 8 7.315 -6.934 5.378 1.00 0.00 N ATOM 0 H ASN A 8 9.445 -6.154 5.372 1.00 0.00 H new ATOM 0 HA ASN A 8 10.196 -5.639 8.107 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.853 -6.052 8.492 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.976 -5.084 7.036 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.857 -7.636 4.796 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.673 -6.077 4.957 1.00 0.00 H new ATOM 121 N LYS A 9 9.809 -8.092 9.100 1.00 0.00 N ATOM 122 CA LYS A 9 10.187 -9.386 9.633 1.00 0.00 C ATOM 123 C LYS A 9 9.214 -10.450 9.125 1.00 0.00 C ATOM 124 O LYS A 9 9.639 -11.502 8.646 1.00 0.00 O ATOM 125 CB LYS A 9 10.243 -9.305 11.176 1.00 0.00 C ATOM 126 CG LYS A 9 11.391 -10.085 11.844 1.00 0.00 C ATOM 127 CD LYS A 9 11.044 -11.491 12.362 1.00 0.00 C ATOM 128 CE LYS A 9 10.648 -12.451 11.235 1.00 0.00 C ATOM 129 NZ LYS A 9 10.780 -13.871 11.612 1.00 0.00 N ATOM 0 H LYS A 9 9.383 -7.468 9.785 1.00 0.00 H new ATOM 0 HA LYS A 9 11.181 -9.673 9.289 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.325 -8.257 11.464 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.298 -9.673 11.575 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.207 -10.176 11.127 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.766 -9.494 12.680 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.901 -11.899 12.898 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.225 -11.419 13.078 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.617 -12.253 10.943 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.270 -12.254 10.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.498 -14.471 10.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.768 -14.073 11.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.166 -14.072 12.427 1.00 0.00 H new ATOM 143 N LYS A 10 7.907 -10.225 9.290 1.00 0.00 N ATOM 144 CA LYS A 10 6.921 -11.285 9.113 1.00 0.00 C ATOM 145 C LYS A 10 6.898 -11.846 7.690 1.00 0.00 C ATOM 146 O LYS A 10 6.640 -13.036 7.516 1.00 0.00 O ATOM 147 CB LYS A 10 5.552 -10.892 9.692 1.00 0.00 C ATOM 148 CG LYS A 10 4.641 -10.076 8.765 1.00 0.00 C ATOM 149 CD LYS A 10 3.359 -10.848 8.412 1.00 0.00 C ATOM 150 CE LYS A 10 3.670 -12.074 7.545 1.00 0.00 C ATOM 151 NZ LYS A 10 2.487 -12.569 6.814 1.00 0.00 N ATOM 0 H LYS A 10 7.512 -9.320 9.545 1.00 0.00 H new ATOM 0 HA LYS A 10 7.239 -12.138 9.712 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.025 -11.802 9.978 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.716 -10.319 10.605 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.379 -9.134 9.248 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.180 -9.826 7.851 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.858 -11.164 9.327 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.670 -10.190 7.882 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.453 -11.820 6.831 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.061 -12.871 8.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.158 -13.456 7.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.728 -11.859 6.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.740 -12.741 5.820 1.00 0.00 H new ATOM 165 N GLY A 11 7.148 -11.007 6.681 1.00 0.00 N ATOM 166 CA GLY A 11 7.225 -11.439 5.295 1.00 0.00 C ATOM 167 C GLY A 11 7.246 -10.213 4.396 1.00 0.00 C ATOM 168 O GLY A 11 6.352 -9.374 4.518 1.00 0.00 O ATOM 0 H GLY A 11 7.302 -10.007 6.810 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.122 -12.038 5.136 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.372 -12.071 5.050 1.00 0.00 H new ATOM 172 N ASN A 12 8.266 -10.095 3.537 1.00 0.00 N ATOM 173 CA ASN A 12 8.527 -8.918 2.708 1.00 0.00 C ATOM 174 C ASN A 12 7.239 -8.365 2.101 1.00 0.00 C ATOM 175 O ASN A 12 6.522 -9.068 1.388 1.00 0.00 O ATOM 176 CB ASN A 12 9.539 -9.223 1.594 1.00 0.00 C ATOM 177 CG ASN A 12 10.907 -9.720 2.064 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.615 -10.371 1.304 1.00 0.00 O ATOM 179 ND2 ASN A 12 11.302 -9.458 3.308 1.00 0.00 N ATOM 0 H ASN A 12 8.950 -10.838 3.398 1.00 0.00 H new ATOM 0 HA ASN A 12 8.955 -8.161 3.365 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.108 -9.973 0.931 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.684 -8.320 1.002 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.204 -9.800 3.639 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.703 -8.915 3.930 1.00 0.00 H new ATOM 186 N VAL A 13 6.945 -7.107 2.428 1.00 0.00 N ATOM 187 CA VAL A 13 5.750 -6.399 2.005 1.00 0.00 C ATOM 188 C VAL A 13 6.096 -5.779 0.670 1.00 0.00 C ATOM 189 O VAL A 13 6.743 -4.733 0.639 1.00 0.00 O ATOM 190 CB VAL A 13 5.402 -5.358 3.081 1.00 0.00 C ATOM 191 CG1 VAL A 13 4.655 -4.115 2.598 1.00 0.00 C ATOM 192 CG2 VAL A 13 4.549 -6.040 4.148 1.00 0.00 C ATOM 0 H VAL A 13 7.556 -6.539 3.014 1.00 0.00 H new ATOM 0 HA VAL A 13 4.873 -7.036 1.890 1.00 0.00 H new ATOM 0 HB VAL A 13 6.361 -4.995 3.451 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.464 -3.454 3.443 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.260 -3.592 1.857 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.707 -4.412 2.148 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.290 -5.318 4.923 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.637 -6.426 3.693 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.110 -6.863 4.591 1.00 0.00 H new ATOM 202 N THR A 14 5.739 -6.447 -0.425 1.00 0.00 N ATOM 203 CA THR A 14 5.952 -5.889 -1.748 1.00 0.00 C ATOM 204 C THR A 14 4.733 -5.035 -2.065 1.00 0.00 C ATOM 205 O THR A 14 3.608 -5.519 -1.946 1.00 0.00 O ATOM 206 CB THR A 14 6.167 -7.013 -2.766 1.00 0.00 C ATOM 207 OG1 THR A 14 7.198 -7.862 -2.297 1.00 0.00 O ATOM 208 CG2 THR A 14 6.584 -6.464 -4.133 1.00 0.00 C ATOM 0 H THR A 14 5.304 -7.369 -0.417 1.00 0.00 H new ATOM 0 HA THR A 14 6.848 -5.270 -1.791 1.00 0.00 H new ATOM 0 HB THR A 14 5.226 -7.552 -2.879 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.343 -8.587 -2.941 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.727 -7.291 -4.829 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.806 -5.802 -4.512 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.516 -5.908 -4.033 1.00 0.00 H new ATOM 216 N PHE A 15 4.940 -3.764 -2.416 1.00 0.00 N ATOM 217 CA PHE A 15 3.859 -2.889 -2.828 1.00 0.00 C ATOM 218 C PHE A 15 4.247 -2.222 -4.141 1.00 0.00 C ATOM 219 O PHE A 15 5.315 -1.619 -4.276 1.00 0.00 O ATOM 220 CB PHE A 15 3.492 -1.898 -1.718 1.00 0.00 C ATOM 221 CG PHE A 15 4.571 -0.934 -1.311 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.614 -1.375 -0.482 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.510 0.405 -1.736 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.617 -0.479 -0.095 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.490 1.313 -1.307 1.00 0.00 C ATOM 226 CZ PHE A 15 6.536 0.866 -0.484 1.00 0.00 C ATOM 0 H PHE A 15 5.859 -3.322 -2.420 1.00 0.00 H new ATOM 0 HA PHE A 15 2.950 -3.464 -3.003 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.624 -1.325 -2.043 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.188 -2.465 -0.838 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.642 -2.400 -0.144 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.714 0.732 -2.388 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.450 -0.822 0.501 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.440 2.349 -1.608 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.286 1.566 -0.147 1.00 0.00 H new ATOM 236 N ASP A 16 3.381 -2.388 -5.134 1.00 0.00 N ATOM 237 CA ASP A 16 3.512 -1.773 -6.435 1.00 0.00 C ATOM 238 C ASP A 16 3.170 -0.291 -6.265 1.00 0.00 C ATOM 239 O ASP A 16 2.367 0.069 -5.407 1.00 0.00 O ATOM 240 CB ASP A 16 2.613 -2.501 -7.450 1.00 0.00 C ATOM 241 CG ASP A 16 2.382 -3.975 -7.135 1.00 0.00 C ATOM 242 OD1 ASP A 16 1.721 -4.215 -6.098 1.00 0.00 O ATOM 243 OD2 ASP A 16 2.879 -4.813 -7.915 1.00 0.00 O ATOM 0 H ASP A 16 2.549 -2.971 -5.047 1.00 0.00 H new ATOM 0 HA ASP A 16 4.524 -1.852 -6.832 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.649 -1.995 -7.493 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.061 -2.418 -8.440 1.00 0.00 H new ATOM 248 N HIS A 17 3.817 0.581 -7.040 1.00 0.00 N ATOM 249 CA HIS A 17 3.884 2.006 -6.729 1.00 0.00 C ATOM 250 C HIS A 17 3.553 2.803 -7.987 1.00 0.00 C ATOM 251 O HIS A 17 2.439 3.299 -8.123 1.00 0.00 O ATOM 252 CB HIS A 17 5.279 2.273 -6.155 1.00 0.00 C ATOM 253 CG HIS A 17 5.635 3.691 -5.793 1.00 0.00 C ATOM 254 ND1 HIS A 17 6.755 4.037 -5.078 1.00 0.00 N ATOM 255 CD2 HIS A 17 4.839 4.805 -5.871 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.643 5.334 -4.767 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.478 5.846 -5.190 1.00 0.00 N ATOM 0 H HIS A 17 4.306 0.319 -7.896 1.00 0.00 H new ATOM 0 HA HIS A 17 3.155 2.320 -5.983 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.395 1.661 -5.261 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.012 1.919 -6.880 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.884 4.868 -6.372 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.398 5.899 -4.240 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.131 6.794 -5.046 1.00 0.00 H new ATOM 265 N LYS A 18 4.492 2.876 -8.930 1.00 0.00 N ATOM 266 CA LYS A 18 4.243 3.302 -10.302 1.00 0.00 C ATOM 267 C LYS A 18 2.986 2.603 -10.818 1.00 0.00 C ATOM 268 O LYS A 18 2.074 3.239 -11.329 1.00 0.00 O ATOM 269 CB LYS A 18 5.497 2.981 -11.120 1.00 0.00 C ATOM 270 CG LYS A 18 5.335 2.794 -12.634 1.00 0.00 C ATOM 271 CD LYS A 18 4.754 1.423 -13.010 1.00 0.00 C ATOM 272 CE LYS A 18 5.176 0.896 -14.385 1.00 0.00 C ATOM 273 NZ LYS A 18 6.546 0.347 -14.365 1.00 0.00 N ATOM 0 H LYS A 18 5.467 2.635 -8.755 1.00 0.00 H new ATOM 0 HA LYS A 18 4.056 4.373 -10.379 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.218 3.782 -10.957 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.937 2.070 -10.715 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.685 3.577 -13.024 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.305 2.916 -13.116 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.053 0.698 -12.253 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.666 1.485 -12.980 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.479 0.122 -14.707 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.118 1.702 -15.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.734 -0.150 -15.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.229 1.123 -14.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.641 -0.319 -13.572 1.00 0.00 H new ATOM 287 N ALA A 19 2.923 1.286 -10.643 1.00 0.00 N ATOM 288 CA ALA A 19 1.728 0.503 -10.933 1.00 0.00 C ATOM 289 C ALA A 19 0.459 1.160 -10.372 1.00 0.00 C ATOM 290 O ALA A 19 -0.455 1.497 -11.120 1.00 0.00 O ATOM 291 CB ALA A 19 1.897 -0.865 -10.300 1.00 0.00 C ATOM 0 H ALA A 19 3.704 0.730 -10.294 1.00 0.00 H new ATOM 0 HA ALA A 19 1.613 0.433 -12.015 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.014 -1.471 -10.503 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.777 -1.353 -10.719 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.021 -0.755 -9.223 1.00 0.00 H new ATOM 297 N HIS A 20 0.398 1.350 -9.049 1.00 0.00 N ATOM 298 CA HIS A 20 -0.749 1.995 -8.426 1.00 0.00 C ATOM 299 C HIS A 20 -0.946 3.393 -9.025 1.00 0.00 C ATOM 300 O HIS A 20 -2.072 3.849 -9.184 1.00 0.00 O ATOM 301 CB HIS A 20 -0.597 2.051 -6.896 1.00 0.00 C ATOM 302 CG HIS A 20 -0.853 0.745 -6.171 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.337 -0.487 -6.485 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.670 0.567 -5.086 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.835 -1.381 -5.606 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.670 -0.790 -4.733 1.00 0.00 N ATOM 0 H HIS A 20 1.129 1.066 -8.397 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.640 1.402 -8.633 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.413 2.387 -6.660 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.282 2.804 -6.507 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.224 1.346 -4.584 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.595 -2.434 -5.604 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.191 -1.234 -3.977 1.00 0.00 H new ATOM 314 N ALA A 21 0.139 4.079 -9.381 1.00 0.00 N ATOM 315 CA ALA A 21 0.059 5.406 -9.976 1.00 0.00 C ATOM 316 C ALA A 21 -0.712 5.362 -11.293 1.00 0.00 C ATOM 317 O ALA A 21 -1.705 6.048 -11.461 1.00 0.00 O ATOM 318 CB ALA A 21 1.455 6.000 -10.181 1.00 0.00 C ATOM 0 H ALA A 21 1.091 3.731 -9.265 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.483 6.053 -9.286 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.367 6.991 -10.627 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.962 6.078 -9.219 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.031 5.354 -10.843 1.00 0.00 H new ATOM 324 N GLU A 22 -0.274 4.547 -12.239 1.00 0.00 N ATOM 325 CA GLU A 22 -0.861 4.492 -13.572 1.00 0.00 C ATOM 326 C GLU A 22 -2.284 3.936 -13.500 1.00 0.00 C ATOM 327 O GLU A 22 -3.179 4.424 -14.187 1.00 0.00 O ATOM 328 CB GLU A 22 0.062 3.759 -14.562 1.00 0.00 C ATOM 329 CG GLU A 22 0.368 2.298 -14.207 1.00 0.00 C ATOM 330 CD GLU A 22 1.439 1.700 -15.111 1.00 0.00 C ATOM 331 OE1 GLU A 22 2.552 2.271 -15.137 1.00 0.00 O ATOM 332 OE2 GLU A 22 1.140 0.662 -15.738 1.00 0.00 O ATOM 0 H GLU A 22 0.503 3.900 -12.105 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.952 5.502 -13.973 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.395 3.788 -15.551 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.003 4.305 -14.630 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.696 2.239 -13.169 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.545 1.707 -14.287 1.00 0.00 H new ATOM 339 N LYS A 23 -2.501 2.930 -12.648 1.00 0.00 N ATOM 340 CA LYS A 23 -3.806 2.351 -12.400 1.00 0.00 C ATOM 341 C LYS A 23 -4.779 3.383 -11.819 1.00 0.00 C ATOM 342 O LYS A 23 -5.861 3.576 -12.369 1.00 0.00 O ATOM 343 CB LYS A 23 -3.622 1.140 -11.477 1.00 0.00 C ATOM 344 CG LYS A 23 -2.742 0.072 -12.151 1.00 0.00 C ATOM 345 CD LYS A 23 -3.567 -0.841 -13.055 1.00 0.00 C ATOM 346 CE LYS A 23 -3.970 -2.057 -12.217 1.00 0.00 C ATOM 347 NZ LYS A 23 -5.008 -2.914 -12.823 1.00 0.00 N ATOM 0 H LYS A 23 -1.755 2.494 -12.106 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.253 2.023 -13.338 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.165 1.457 -10.540 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.594 0.714 -11.229 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.962 0.558 -12.737 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.242 -0.524 -11.388 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.449 -0.320 -13.427 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.987 -1.148 -13.925 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.083 -2.662 -12.032 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.327 -1.710 -11.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.216 -3.710 -12.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.873 -2.357 -12.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.667 -3.280 -13.735 1.00 0.00 H new ATOM 361 N LEU A 24 -4.430 4.016 -10.693 1.00 0.00 N ATOM 362 CA LEU A 24 -5.311 4.953 -10.013 1.00 0.00 C ATOM 363 C LEU A 24 -5.178 6.367 -10.591 1.00 0.00 C ATOM 364 O LEU A 24 -6.173 6.949 -11.017 1.00 0.00 O ATOM 365 CB LEU A 24 -5.000 4.997 -8.513 1.00 0.00 C ATOM 366 CG LEU A 24 -5.351 3.771 -7.652 1.00 0.00 C ATOM 367 CD1 LEU A 24 -6.857 3.703 -7.370 1.00 0.00 C ATOM 368 CD2 LEU A 24 -4.854 2.411 -8.143 1.00 0.00 C ATOM 0 H LEU A 24 -3.528 3.889 -10.234 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.332 4.603 -10.166 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.932 5.185 -8.402 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.521 5.857 -8.092 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.788 3.951 -6.736 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.074 2.826 -6.760 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.168 4.602 -6.838 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.401 3.633 -8.312 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.169 1.635 -7.446 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.272 2.205 -9.128 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.766 2.422 -8.205 1.00 0.00 H new ATOM 380 N GLY A 25 -3.972 6.946 -10.555 1.00 0.00 N ATOM 381 CA GLY A 25 -3.720 8.321 -10.949 1.00 0.00 C ATOM 382 C GLY A 25 -2.418 8.783 -10.297 1.00 0.00 C ATOM 383 O GLY A 25 -1.358 8.729 -10.916 1.00 0.00 O ATOM 0 H GLY A 25 -3.134 6.455 -10.244 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.648 8.397 -12.034 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.546 8.961 -10.639 1.00 0.00 H new ATOM 387 N CYS A 26 -2.501 9.219 -9.036 1.00 0.00 N ATOM 388 CA CYS A 26 -1.373 9.643 -8.192 1.00 0.00 C ATOM 389 C CYS A 26 -1.931 10.132 -6.857 1.00 0.00 C ATOM 390 O CYS A 26 -1.545 9.673 -5.777 1.00 0.00 O ATOM 391 CB CYS A 26 -0.556 10.758 -8.832 1.00 0.00 C ATOM 392 SG CYS A 26 1.134 10.788 -8.172 1.00 0.00 S ATOM 0 H CYS A 26 -3.396 9.290 -8.551 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.708 8.790 -8.058 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.526 10.617 -9.912 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.039 11.718 -8.649 1.00 0.00 H new ATOM 0 HG CYS A 26 1.804 11.747 -8.739 1.00 0.00 H new ATOM 397 N ASP A 27 -2.911 11.024 -7.011 1.00 0.00 N ATOM 398 CA ASP A 27 -3.894 11.511 -6.057 1.00 0.00 C ATOM 399 C ASP A 27 -4.200 10.470 -4.987 1.00 0.00 C ATOM 400 O ASP A 27 -4.205 10.765 -3.795 1.00 0.00 O ATOM 401 CB ASP A 27 -5.174 11.855 -6.843 1.00 0.00 C ATOM 402 CG ASP A 27 -5.762 10.696 -7.661 1.00 0.00 C ATOM 403 OD1 ASP A 27 -4.971 9.800 -8.058 1.00 0.00 O ATOM 404 OD2 ASP A 27 -6.989 10.722 -7.871 1.00 0.00 O ATOM 0 H ASP A 27 -3.045 11.472 -7.918 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.501 12.389 -5.544 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.931 12.206 -6.141 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.957 12.683 -7.518 1.00 0.00 H new ATOM 409 N ALA A 28 -4.432 9.247 -5.460 1.00 0.00 N ATOM 410 CA ALA A 28 -4.715 8.040 -4.714 1.00 0.00 C ATOM 411 C ALA A 28 -3.936 7.952 -3.404 1.00 0.00 C ATOM 412 O ALA A 28 -4.481 7.524 -2.389 1.00 0.00 O ATOM 413 CB ALA A 28 -4.368 6.861 -5.617 1.00 0.00 C ATOM 0 H ALA A 28 -4.424 9.069 -6.464 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.768 8.036 -4.432 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.568 5.928 -5.090 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.975 6.904 -6.521 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.313 6.907 -5.886 1.00 0.00 H new ATOM 419 N CYS A 29 -2.656 8.329 -3.456 1.00 0.00 N ATOM 420 CA CYS A 29 -1.769 8.355 -2.300 1.00 0.00 C ATOM 421 C CYS A 29 -1.160 9.748 -2.116 1.00 0.00 C ATOM 422 O CYS A 29 -1.066 10.239 -0.993 1.00 0.00 O ATOM 423 CB CYS A 29 -0.694 7.315 -2.465 1.00 0.00 C ATOM 424 SG CYS A 29 -1.397 5.666 -2.814 1.00 0.00 S ATOM 0 H CYS A 29 -2.203 8.629 -4.319 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.345 8.125 -1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.028 7.606 -3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.090 7.269 -1.559 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.434 4.804 -2.950 1.00 0.00 H new ATOM 429 N HIS A 30 -0.714 10.384 -3.205 1.00 0.00 N ATOM 430 CA HIS A 30 -0.075 11.687 -3.164 1.00 0.00 C ATOM 431 C HIS A 30 -1.076 12.738 -3.617 1.00 0.00 C ATOM 432 O HIS A 30 -1.100 13.115 -4.786 1.00 0.00 O ATOM 433 CB HIS A 30 1.159 11.699 -4.063 1.00 0.00 C ATOM 434 CG HIS A 30 2.198 10.701 -3.653 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.061 10.791 -2.591 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.568 9.622 -4.385 1.00 0.00 C ATOM 437 CE1 HIS A 30 3.952 9.775 -2.708 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.692 9.045 -3.802 1.00 0.00 N ATOM 0 H HIS A 30 -0.791 9.997 -4.146 1.00 0.00 H new ATOM 0 HA HIS A 30 0.248 11.908 -2.147 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.854 11.496 -5.090 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.598 12.696 -4.052 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.037 11.492 -1.850 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.071 9.268 -5.276 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.758 9.581 -2.016 1.00 0.00 H new ATOM 446 N GLU A 31 -1.875 13.223 -2.670 1.00 0.00 N ATOM 447 CA GLU A 31 -2.828 14.301 -2.918 1.00 0.00 C ATOM 448 C GLU A 31 -2.071 15.527 -3.415 1.00 0.00 C ATOM 449 O GLU A 31 -2.407 16.142 -4.425 1.00 0.00 O ATOM 450 CB GLU A 31 -3.585 14.661 -1.632 1.00 0.00 C ATOM 451 CG GLU A 31 -4.010 13.416 -0.855 1.00 0.00 C ATOM 452 CD GLU A 31 -5.115 13.736 0.145 1.00 0.00 C ATOM 453 OE1 GLU A 31 -5.058 14.853 0.706 1.00 0.00 O ATOM 454 OE2 GLU A 31 -5.992 12.868 0.332 1.00 0.00 O ATOM 0 H GLU A 31 -1.880 12.880 -1.709 1.00 0.00 H new ATOM 0 HA GLU A 31 -3.549 13.971 -3.666 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.952 15.285 -1.001 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.466 15.251 -1.882 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.357 12.652 -1.551 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.150 13.002 -0.329 1.00 0.00 H new ATOM 461 N GLY A 32 -1.042 15.862 -2.642 1.00 0.00 N ATOM 462 CA GLY A 32 -0.097 16.922 -2.919 1.00 0.00 C ATOM 463 C GLY A 32 1.267 16.336 -3.277 1.00 0.00 C ATOM 464 O GLY A 32 1.377 15.249 -3.839 1.00 0.00 O ATOM 0 H GLY A 32 -0.841 15.376 -1.768 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.462 17.539 -3.740 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.004 17.572 -2.049 1.00 0.00 H new ATOM 468 N THR A 33 2.317 17.085 -2.951 1.00 0.00 N ATOM 469 CA THR A 33 3.673 16.793 -3.392 1.00 0.00 C ATOM 470 C THR A 33 4.188 15.469 -2.795 1.00 0.00 C ATOM 471 O THR A 33 4.074 15.258 -1.587 1.00 0.00 O ATOM 472 CB THR A 33 4.590 17.994 -3.093 1.00 0.00 C ATOM 473 OG1 THR A 33 5.889 17.767 -3.598 1.00 0.00 O ATOM 474 CG2 THR A 33 4.701 18.337 -1.602 1.00 0.00 C ATOM 0 H THR A 33 2.247 17.919 -2.368 1.00 0.00 H new ATOM 0 HA THR A 33 3.676 16.645 -4.472 1.00 0.00 H new ATOM 0 HB THR A 33 4.120 18.842 -3.590 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.457 18.541 -3.400 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.364 19.193 -1.474 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.713 18.581 -1.210 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.105 17.481 -1.061 1.00 0.00 H new ATOM 482 N PRO A 34 4.741 14.557 -3.612 1.00 0.00 N ATOM 483 CA PRO A 34 5.347 13.327 -3.132 1.00 0.00 C ATOM 484 C PRO A 34 6.747 13.590 -2.572 1.00 0.00 C ATOM 485 O PRO A 34 7.589 14.167 -3.258 1.00 0.00 O ATOM 486 CB PRO A 34 5.416 12.411 -4.345 1.00 0.00 C ATOM 487 CG PRO A 34 5.533 13.366 -5.520 1.00 0.00 C ATOM 488 CD PRO A 34 4.765 14.607 -5.066 1.00 0.00 C ATOM 0 HA PRO A 34 4.769 12.884 -2.321 1.00 0.00 H new ATOM 0 HB2 PRO A 34 6.273 11.739 -4.290 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.526 11.787 -4.425 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.574 13.600 -5.742 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.102 12.939 -6.426 1.00 0.00 H new ATOM 0 HD2 PRO A 34 5.252 15.517 -5.417 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.754 14.610 -5.473 1.00 0.00 H new ATOM 496 N ALA A 35 7.016 13.126 -1.348 1.00 0.00 N ATOM 497 CA ALA A 35 8.325 13.238 -0.712 1.00 0.00 C ATOM 498 C ALA A 35 8.483 12.088 0.286 1.00 0.00 C ATOM 499 O ALA A 35 8.730 12.306 1.469 1.00 0.00 O ATOM 500 CB ALA A 35 8.442 14.614 -0.047 1.00 0.00 C ATOM 0 H ALA A 35 6.321 12.657 -0.767 1.00 0.00 H new ATOM 0 HA ALA A 35 9.131 13.160 -1.442 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.418 14.706 0.431 1.00 0.00 H new ATOM 0 HB2 ALA A 35 8.333 15.393 -0.801 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.659 14.723 0.703 1.00 0.00 H new ATOM 506 N LYS A 36 8.299 10.860 -0.213 1.00 0.00 N ATOM 507 CA LYS A 36 8.043 9.661 0.570 1.00 0.00 C ATOM 508 C LYS A 36 6.748 9.763 1.380 1.00 0.00 C ATOM 509 O LYS A 36 6.181 10.841 1.546 1.00 0.00 O ATOM 510 CB LYS A 36 9.261 9.238 1.405 1.00 0.00 C ATOM 511 CG LYS A 36 10.495 9.023 0.512 1.00 0.00 C ATOM 512 CD LYS A 36 11.589 8.236 1.239 1.00 0.00 C ATOM 513 CE LYS A 36 11.283 6.730 1.195 1.00 0.00 C ATOM 514 NZ LYS A 36 11.816 6.081 -0.021 1.00 0.00 N ATOM 0 H LYS A 36 8.327 10.675 -1.216 1.00 0.00 H new ATOM 0 HA LYS A 36 7.880 8.847 -0.137 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.477 10.002 2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.034 8.319 1.945 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.202 8.489 -0.392 1.00 0.00 H new ATOM 0 HG3 LYS A 36 10.890 9.989 0.197 1.00 0.00 H new ATOM 0 HD2 LYS A 36 12.556 8.431 0.775 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.659 8.569 2.274 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.709 6.250 2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.204 6.580 1.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.584 5.067 -0.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.391 6.519 -0.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 12.849 6.199 -0.053 1.00 0.00 H new ATOM 528 N ILE A 37 6.252 8.607 1.832 1.00 0.00 N ATOM 529 CA ILE A 37 5.136 8.526 2.778 1.00 0.00 C ATOM 530 C ILE A 37 5.582 7.742 4.008 1.00 0.00 C ATOM 531 O ILE A 37 5.396 8.185 5.136 1.00 0.00 O ATOM 532 CB ILE A 37 3.879 7.907 2.136 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.650 8.466 0.725 1.00 0.00 C ATOM 534 CG2 ILE A 37 2.664 8.171 3.035 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.332 8.016 0.085 1.00 0.00 C ATOM 0 H ILE A 37 6.616 7.697 1.550 1.00 0.00 H new ATOM 0 HA ILE A 37 4.856 9.536 3.078 1.00 0.00 H new ATOM 0 HB ILE A 37 4.023 6.831 2.041 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.668 9.555 0.769 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.477 8.159 0.085 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.774 7.734 2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 37 2.831 7.721 4.014 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.522 9.246 3.149 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.243 8.452 -0.910 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.318 6.929 0.007 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.496 8.346 0.702 1.00 0.00 H new ATOM 547 N ALA A 38 6.187 6.583 3.741 1.00 0.00 N ATOM 548 CA ALA A 38 6.692 5.619 4.707 1.00 0.00 C ATOM 549 C ALA A 38 5.514 4.930 5.389 1.00 0.00 C ATOM 550 O ALA A 38 5.109 5.280 6.495 1.00 0.00 O ATOM 551 CB ALA A 38 7.681 6.273 5.673 1.00 0.00 C ATOM 0 H ALA A 38 6.345 6.278 2.781 1.00 0.00 H new ATOM 0 HA ALA A 38 7.267 4.842 4.202 1.00 0.00 H new ATOM 0 HB1 ALA A 38 8.042 5.529 6.383 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.523 6.678 5.112 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.184 7.079 6.213 1.00 0.00 H new ATOM 557 N ILE A 39 4.914 3.979 4.670 1.00 0.00 N ATOM 558 CA ILE A 39 3.720 3.299 5.133 1.00 0.00 C ATOM 559 C ILE A 39 4.132 2.074 5.937 1.00 0.00 C ATOM 560 O ILE A 39 4.195 0.948 5.449 1.00 0.00 O ATOM 561 CB ILE A 39 2.772 3.054 3.960 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.217 4.404 3.483 1.00 0.00 C ATOM 563 CG2 ILE A 39 1.621 2.111 4.320 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.349 5.173 4.490 1.00 0.00 C ATOM 0 H ILE A 39 5.245 3.666 3.758 1.00 0.00 H new ATOM 0 HA ILE A 39 3.136 3.910 5.821 1.00 0.00 H new ATOM 0 HB ILE A 39 3.338 2.568 3.165 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.056 5.039 3.199 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.627 4.233 2.582 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.979 1.972 3.450 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.024 1.147 4.631 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.040 2.541 5.135 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.015 6.109 4.042 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.482 4.569 4.759 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.933 5.387 5.385 1.00 0.00 H new ATOM 576 N ASP A 40 4.386 2.352 7.208 1.00 0.00 N ATOM 577 CA ASP A 40 4.772 1.364 8.205 1.00 0.00 C ATOM 578 C ASP A 40 3.489 0.699 8.678 1.00 0.00 C ATOM 579 O ASP A 40 2.424 1.306 8.557 1.00 0.00 O ATOM 580 CB ASP A 40 5.442 2.009 9.429 1.00 0.00 C ATOM 581 CG ASP A 40 6.592 2.968 9.139 1.00 0.00 C ATOM 582 OD1 ASP A 40 7.192 2.867 8.047 1.00 0.00 O ATOM 583 OD2 ASP A 40 6.854 3.785 10.049 1.00 0.00 O ATOM 0 H ASP A 40 4.327 3.298 7.584 1.00 0.00 H new ATOM 0 HA ASP A 40 5.482 0.667 7.760 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.680 2.548 9.992 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.814 1.214 10.075 1.00 0.00 H new ATOM 588 N LYS A 41 3.583 -0.483 9.294 1.00 0.00 N ATOM 589 CA LYS A 41 2.469 -1.224 9.877 1.00 0.00 C ATOM 590 C LYS A 41 1.467 -0.294 10.559 1.00 0.00 C ATOM 591 O LYS A 41 0.259 -0.381 10.349 1.00 0.00 O ATOM 592 CB LYS A 41 2.988 -2.280 10.863 1.00 0.00 C ATOM 593 CG LYS A 41 4.286 -1.961 11.625 1.00 0.00 C ATOM 594 CD LYS A 41 4.188 -2.466 13.071 1.00 0.00 C ATOM 595 CE LYS A 41 5.540 -2.362 13.795 1.00 0.00 C ATOM 596 NZ LYS A 41 6.391 -3.557 13.609 1.00 0.00 N ATOM 0 H LYS A 41 4.475 -0.966 9.403 1.00 0.00 H new ATOM 0 HA LYS A 41 1.944 -1.729 9.066 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.205 -2.469 11.597 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.140 -3.208 10.313 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.134 -2.429 11.125 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.465 -0.886 11.619 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.439 -1.886 13.610 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.851 -3.503 13.074 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.073 -1.483 13.432 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.364 -2.211 14.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.288 -3.428 14.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.899 -4.395 13.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.586 -3.690 12.596 1.00 0.00 H new ATOM 610 N LYS A 42 2.019 0.605 11.365 1.00 0.00 N ATOM 611 CA LYS A 42 1.325 1.620 12.133 1.00 0.00 C ATOM 612 C LYS A 42 0.255 2.357 11.317 1.00 0.00 C ATOM 613 O LYS A 42 -0.849 2.580 11.810 1.00 0.00 O ATOM 614 CB LYS A 42 2.396 2.575 12.700 1.00 0.00 C ATOM 615 CG LYS A 42 2.195 2.900 14.182 1.00 0.00 C ATOM 616 CD LYS A 42 3.534 3.390 14.761 1.00 0.00 C ATOM 617 CE LYS A 42 3.452 3.858 16.220 1.00 0.00 C ATOM 618 NZ LYS A 42 2.975 2.799 17.135 1.00 0.00 N ATOM 0 H LYS A 42 3.029 0.643 11.505 1.00 0.00 H new ATOM 0 HA LYS A 42 0.768 1.153 12.945 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.380 2.127 12.564 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.386 3.502 12.127 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.428 3.665 14.301 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.850 2.017 14.720 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.265 2.585 14.690 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.904 4.211 14.147 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.436 4.196 16.544 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.783 4.716 16.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.939 3.170 18.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.024 2.493 16.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.626 1.989 17.098 1.00 0.00 H new ATOM 632 N SER A 43 0.585 2.732 10.082 1.00 0.00 N ATOM 633 CA SER A 43 -0.334 3.343 9.136 1.00 0.00 C ATOM 634 C SER A 43 -0.996 2.260 8.279 1.00 0.00 C ATOM 635 O SER A 43 -2.220 2.155 8.210 1.00 0.00 O ATOM 636 CB SER A 43 0.444 4.343 8.276 1.00 0.00 C ATOM 637 OG SER A 43 1.095 5.280 9.111 1.00 0.00 O ATOM 0 H SER A 43 1.526 2.614 9.706 1.00 0.00 H new ATOM 0 HA SER A 43 -1.127 3.874 9.663 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.176 3.818 7.662 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.234 4.857 7.595 1.00 0.00 H new ATOM 0 HG SER A 43 1.594 5.918 8.560 1.00 0.00 H new ATOM 643 N ALA A 44 -0.156 1.457 7.630 1.00 0.00 N ATOM 644 CA ALA A 44 -0.464 0.401 6.683 1.00 0.00 C ATOM 645 C ALA A 44 -1.650 -0.473 7.081 1.00 0.00 C ATOM 646 O ALA A 44 -2.568 -0.668 6.278 1.00 0.00 O ATOM 647 CB ALA A 44 0.792 -0.439 6.495 1.00 0.00 C ATOM 0 H ALA A 44 0.851 1.542 7.771 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.772 0.871 5.749 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.590 -1.242 5.787 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.596 0.189 6.111 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.091 -0.866 7.452 1.00 0.00 H new ATOM 653 N HIS A 45 -1.608 -1.011 8.305 1.00 0.00 N ATOM 654 CA HIS A 45 -2.632 -1.915 8.815 1.00 0.00 C ATOM 655 C HIS A 45 -3.802 -1.144 9.437 1.00 0.00 C ATOM 656 O HIS A 45 -4.811 -1.760 9.774 1.00 0.00 O ATOM 657 CB HIS A 45 -2.011 -2.908 9.816 1.00 0.00 C ATOM 658 CG HIS A 45 -1.705 -4.257 9.214 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.596 -5.300 9.116 1.00 0.00 N ATOM 660 CD2 HIS A 45 -0.515 -4.681 8.679 1.00 0.00 C ATOM 661 CE1 HIS A 45 -1.955 -6.325 8.531 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.685 -6.001 8.241 1.00 0.00 N ATOM 0 H HIS A 45 -0.856 -0.827 8.969 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.038 -2.483 7.978 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.092 -2.481 10.217 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.693 -3.040 10.656 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.393 -4.100 8.608 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.403 -7.285 8.321 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.013 -6.594 7.793 1.00 0.00 H new ATOM 670 N LYS A 46 -3.675 0.176 9.604 1.00 0.00 N ATOM 671 CA LYS A 46 -4.683 1.014 10.234 1.00 0.00 C ATOM 672 C LYS A 46 -5.578 1.633 9.159 1.00 0.00 C ATOM 673 O LYS A 46 -6.768 1.338 9.118 1.00 0.00 O ATOM 674 CB LYS A 46 -3.984 2.043 11.137 1.00 0.00 C ATOM 675 CG LYS A 46 -4.963 2.988 11.848 1.00 0.00 C ATOM 676 CD LYS A 46 -4.961 4.368 11.173 1.00 0.00 C ATOM 677 CE LYS A 46 -6.048 5.306 11.712 1.00 0.00 C ATOM 678 NZ LYS A 46 -7.412 4.835 11.388 1.00 0.00 N ATOM 0 H LYS A 46 -2.852 0.695 9.298 1.00 0.00 H new ATOM 0 HA LYS A 46 -5.342 0.431 10.877 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.390 1.517 11.884 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.291 2.633 10.536 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.968 2.566 11.824 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.684 3.089 12.897 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.986 4.833 11.315 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.100 4.240 10.099 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.944 5.394 12.794 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.903 6.303 11.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.085 5.621 11.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.435 4.487 10.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.676 4.065 12.036 1.00 0.00 H new ATOM 692 N ASP A 47 -5.009 2.488 8.302 1.00 0.00 N ATOM 693 CA ASP A 47 -5.678 3.085 7.156 1.00 0.00 C ATOM 694 C ASP A 47 -4.619 3.529 6.152 1.00 0.00 C ATOM 695 O ASP A 47 -4.272 4.705 6.072 1.00 0.00 O ATOM 696 CB ASP A 47 -6.600 4.263 7.522 1.00 0.00 C ATOM 697 CG ASP A 47 -8.008 3.848 7.923 1.00 0.00 C ATOM 698 OD1 ASP A 47 -8.728 3.309 7.051 1.00 0.00 O ATOM 699 OD2 ASP A 47 -8.351 4.132 9.093 1.00 0.00 O ATOM 0 H ASP A 47 -4.039 2.789 8.396 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.331 2.326 6.725 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.150 4.822 8.343 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.661 4.941 6.671 1.00 0.00 H new ATOM 704 N ALA A 48 -4.132 2.578 5.359 1.00 0.00 N ATOM 705 CA ALA A 48 -3.442 2.871 4.113 1.00 0.00 C ATOM 706 C ALA A 48 -3.601 1.673 3.181 1.00 0.00 C ATOM 707 O ALA A 48 -4.439 1.698 2.279 1.00 0.00 O ATOM 708 CB ALA A 48 -1.987 3.283 4.371 1.00 0.00 C ATOM 0 H ALA A 48 -4.207 1.582 5.566 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.886 3.733 3.615 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.495 3.496 3.422 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.967 4.174 4.998 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.463 2.472 4.877 1.00 0.00 H new ATOM 714 N CYS A 49 -2.853 0.595 3.415 1.00 0.00 N ATOM 715 CA CYS A 49 -2.970 -0.592 2.586 1.00 0.00 C ATOM 716 C CYS A 49 -4.244 -1.352 2.984 1.00 0.00 C ATOM 717 O CYS A 49 -5.120 -1.579 2.147 1.00 0.00 O ATOM 718 CB CYS A 49 -1.733 -1.451 2.670 1.00 0.00 C ATOM 719 SG CYS A 49 -0.137 -0.566 2.759 1.00 0.00 S ATOM 0 H CYS A 49 -2.167 0.524 4.166 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.054 -0.300 1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.819 -2.090 3.549 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.712 -2.107 1.800 1.00 0.00 H new ATOM 0 HG CYS A 49 0.834 -1.428 2.829 1.00 0.00 H new ATOM 724 N LYS A 50 -4.415 -1.730 4.259 1.00 0.00 N ATOM 725 CA LYS A 50 -5.619 -2.448 4.700 1.00 0.00 C ATOM 726 C LYS A 50 -6.784 -1.455 4.884 1.00 0.00 C ATOM 727 O LYS A 50 -7.399 -1.392 5.945 1.00 0.00 O ATOM 728 CB LYS A 50 -5.307 -3.280 5.963 1.00 0.00 C ATOM 729 CG LYS A 50 -6.403 -4.269 6.431 1.00 0.00 C ATOM 730 CD LYS A 50 -6.480 -5.614 5.671 1.00 0.00 C ATOM 731 CE LYS A 50 -7.523 -6.540 6.345 1.00 0.00 C ATOM 732 NZ LYS A 50 -7.531 -7.944 5.850 1.00 0.00 N ATOM 0 H LYS A 50 -3.738 -1.551 5.000 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.937 -3.159 3.937 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.393 -3.846 5.781 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.098 -2.591 6.781 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.244 -4.482 7.488 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.370 -3.773 6.348 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.754 -5.439 4.631 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.502 -6.096 5.666 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.337 -6.550 7.419 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.515 -6.113 6.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.005 -8.555 6.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.041 -7.990 4.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.553 -8.269 5.713 1.00 0.00 H new ATOM 746 N THR A 51 -7.112 -0.693 3.836 1.00 0.00 N ATOM 747 CA THR A 51 -8.315 0.122 3.765 1.00 0.00 C ATOM 748 C THR A 51 -8.669 0.372 2.298 1.00 0.00 C ATOM 749 O THR A 51 -9.802 0.137 1.896 1.00 0.00 O ATOM 750 CB THR A 51 -8.200 1.396 4.625 1.00 0.00 C ATOM 751 OG1 THR A 51 -9.472 1.908 4.955 1.00 0.00 O ATOM 752 CG2 THR A 51 -7.387 2.525 3.989 1.00 0.00 C ATOM 0 H THR A 51 -6.532 -0.629 2.999 1.00 0.00 H new ATOM 0 HA THR A 51 -9.154 -0.416 4.206 1.00 0.00 H new ATOM 0 HB THR A 51 -7.664 1.066 5.515 1.00 0.00 H new ATOM 0 HG1 THR A 51 -9.408 2.440 5.775 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.360 3.380 4.665 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.371 2.180 3.800 1.00 0.00 H new ATOM 0 HG23 THR A 51 -7.850 2.821 3.048 1.00 0.00 H new ATOM 760 N CYS A 52 -7.707 0.784 1.469 1.00 0.00 N ATOM 761 CA CYS A 52 -7.965 0.977 0.046 1.00 0.00 C ATOM 762 C CYS A 52 -8.530 -0.290 -0.597 1.00 0.00 C ATOM 763 O CYS A 52 -9.502 -0.247 -1.356 1.00 0.00 O ATOM 764 CB CYS A 52 -6.698 1.371 -0.651 1.00 0.00 C ATOM 765 SG CYS A 52 -6.777 3.091 -1.225 1.00 0.00 S ATOM 0 H CYS A 52 -6.750 0.988 1.758 1.00 0.00 H new ATOM 0 HA CYS A 52 -8.706 1.770 -0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.853 1.249 0.027 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.525 0.709 -1.499 1.00 0.00 H new ATOM 0 HG CYS A 52 -5.664 3.401 -1.822 1.00 0.00 H new ATOM 770 N HIS A 53 -7.926 -1.440 -0.293 1.00 0.00 N ATOM 771 CA HIS A 53 -8.433 -2.716 -0.770 1.00 0.00 C ATOM 772 C HIS A 53 -9.646 -3.104 0.091 1.00 0.00 C ATOM 773 O HIS A 53 -9.590 -4.046 0.882 1.00 0.00 O ATOM 774 CB HIS A 53 -7.328 -3.789 -0.824 1.00 0.00 C ATOM 775 CG HIS A 53 -5.941 -3.274 -1.110 1.00 0.00 C ATOM 776 ND1 HIS A 53 -5.061 -2.899 -0.134 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.358 -2.988 -2.319 1.00 0.00 C ATOM 778 CE1 HIS A 53 -3.976 -2.405 -0.740 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.100 -2.426 -2.071 1.00 0.00 N ATOM 0 H HIS A 53 -7.086 -1.508 0.281 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.768 -2.630 -1.804 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.312 -4.318 0.129 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.591 -4.519 -1.589 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -5.205 -2.981 0.872 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -5.793 -3.165 -3.291 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.106 -2.034 -0.218 1.00 0.00 H new ATOM 787 N LYS A 54 -10.731 -2.335 -0.040 1.00 0.00 N ATOM 788 CA LYS A 54 -12.077 -2.686 0.378 1.00 0.00 C ATOM 789 C LYS A 54 -12.881 -2.956 -0.896 1.00 0.00 C ATOM 790 O LYS A 54 -12.917 -4.092 -1.365 1.00 0.00 O ATOM 791 CB LYS A 54 -12.672 -1.563 1.244 1.00 0.00 C ATOM 792 CG LYS A 54 -12.177 -1.682 2.693 1.00 0.00 C ATOM 793 CD LYS A 54 -12.439 -0.373 3.449 1.00 0.00 C ATOM 794 CE LYS A 54 -12.090 -0.491 4.941 1.00 0.00 C ATOM 795 NZ LYS A 54 -11.833 0.831 5.555 1.00 0.00 N ATOM 0 H LYS A 54 -10.684 -1.407 -0.462 1.00 0.00 H new ATOM 0 HA LYS A 54 -12.093 -3.579 1.003 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -12.390 -0.593 0.836 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -13.760 -1.615 1.220 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -12.685 -2.507 3.192 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -11.111 -1.910 2.704 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.851 0.428 3.001 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -13.488 -0.096 3.343 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.908 -0.983 5.467 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.210 -1.123 5.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.635 0.710 6.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.014 1.275 5.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.669 1.438 5.436 1.00 0.00 H new ATOM 809 N SER A 55 -13.483 -1.912 -1.480 1.00 0.00 N ATOM 810 CA SER A 55 -14.360 -2.017 -2.648 1.00 0.00 C ATOM 811 C SER A 55 -13.681 -2.779 -3.791 1.00 0.00 C ATOM 812 O SER A 55 -14.287 -3.637 -4.426 1.00 0.00 O ATOM 813 CB SER A 55 -14.794 -0.613 -3.096 1.00 0.00 C ATOM 814 OG SER A 55 -15.829 -0.702 -4.052 1.00 0.00 O ATOM 0 H SER A 55 -13.371 -0.955 -1.146 1.00 0.00 H new ATOM 0 HA SER A 55 -15.246 -2.587 -2.368 1.00 0.00 H new ATOM 0 HB2 SER A 55 -15.134 -0.038 -2.235 1.00 0.00 H new ATOM 0 HB3 SER A 55 -13.943 -0.080 -3.520 1.00 0.00 H new ATOM 0 HG SER A 55 -16.098 0.199 -4.328 1.00 0.00 H new ATOM 820 N ASN A 56 -12.403 -2.467 -4.028 1.00 0.00 N ATOM 821 CA ASN A 56 -11.577 -3.109 -5.047 1.00 0.00 C ATOM 822 C ASN A 56 -11.632 -4.638 -4.931 1.00 0.00 C ATOM 823 O ASN A 56 -11.705 -5.337 -5.939 1.00 0.00 O ATOM 824 CB ASN A 56 -10.127 -2.621 -4.912 1.00 0.00 C ATOM 825 CG ASN A 56 -9.999 -1.122 -5.174 1.00 0.00 C ATOM 826 OD1 ASN A 56 -10.146 -0.680 -6.307 1.00 0.00 O ATOM 827 ND2 ASN A 56 -9.742 -0.307 -4.151 1.00 0.00 N ATOM 0 H ASN A 56 -11.907 -1.746 -3.504 1.00 0.00 H new ATOM 0 HA ASN A 56 -11.967 -2.837 -6.028 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -9.761 -2.846 -3.910 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -9.495 -3.166 -5.613 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -9.666 0.698 -4.306 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.622 -0.689 -3.213 1.00 0.00 H new ATOM 834 N ASN A 57 -11.566 -5.126 -3.690 1.00 0.00 N ATOM 835 CA ASN A 57 -11.465 -6.501 -3.206 1.00 0.00 C ATOM 836 C ASN A 57 -10.727 -6.389 -1.877 1.00 0.00 C ATOM 837 O ASN A 57 -9.956 -5.445 -1.700 1.00 0.00 O ATOM 838 CB ASN A 57 -10.712 -7.462 -4.145 1.00 0.00 C ATOM 839 CG ASN A 57 -11.663 -8.443 -4.823 1.00 0.00 C ATOM 840 OD1 ASN A 57 -11.810 -9.576 -4.376 1.00 0.00 O ATOM 841 ND2 ASN A 57 -12.329 -8.019 -5.889 1.00 0.00 N ATOM 0 H ASN A 57 -11.585 -4.480 -2.901 1.00 0.00 H new ATOM 0 HA ASN A 57 -12.463 -6.932 -3.130 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -10.179 -6.888 -4.903 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.963 -8.014 -3.577 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -12.985 -8.641 -6.361 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -12.185 -7.071 -6.237 1.00 0.00 H new ATOM 848 N GLY A 58 -10.955 -7.323 -0.949 1.00 0.00 N ATOM 849 CA GLY A 58 -10.387 -7.265 0.390 1.00 0.00 C ATOM 850 C GLY A 58 -9.794 -8.615 0.790 1.00 0.00 C ATOM 851 O GLY A 58 -10.528 -9.602 0.806 1.00 0.00 O ATOM 0 H GLY A 58 -11.542 -8.141 -1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -9.614 -6.498 0.428 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -11.158 -6.976 1.104 1.00 0.00 H new ATOM 855 N PRO A 59 -8.495 -8.693 1.133 1.00 0.00 N ATOM 856 CA PRO A 59 -7.913 -9.906 1.685 1.00 0.00 C ATOM 857 C PRO A 59 -8.537 -10.148 3.052 1.00 0.00 C ATOM 858 O PRO A 59 -8.658 -9.226 3.865 1.00 0.00 O ATOM 859 CB PRO A 59 -6.406 -9.654 1.758 1.00 0.00 C ATOM 860 CG PRO A 59 -6.307 -8.136 1.899 1.00 0.00 C ATOM 861 CD PRO A 59 -7.530 -7.604 1.154 1.00 0.00 C ATOM 0 HA PRO A 59 -8.099 -10.797 1.085 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.954 -10.167 2.607 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.896 -10.008 0.863 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -6.317 -7.833 2.946 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -5.382 -7.756 1.466 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.942 -6.728 1.656 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.267 -7.297 0.142 1.00 0.00 H new ATOM 869 N THR A 60 -8.957 -11.389 3.282 1.00 0.00 N ATOM 870 CA THR A 60 -9.772 -11.801 4.400 1.00 0.00 C ATOM 871 C THR A 60 -8.830 -11.911 5.587 1.00 0.00 C ATOM 872 O THR A 60 -8.847 -11.092 6.507 1.00 0.00 O ATOM 873 CB THR A 60 -10.382 -13.157 4.000 1.00 0.00 C ATOM 874 OG1 THR A 60 -9.369 -13.932 3.369 1.00 0.00 O ATOM 875 CG2 THR A 60 -11.522 -12.960 2.995 1.00 0.00 C ATOM 0 H THR A 60 -8.723 -12.163 2.661 1.00 0.00 H new ATOM 0 HA THR A 60 -10.580 -11.117 4.659 1.00 0.00 H new ATOM 0 HB THR A 60 -10.769 -13.650 4.892 1.00 0.00 H new ATOM 0 HG1 THR A 60 -9.499 -13.912 2.398 1.00 0.00 H new ATOM 0 HG21 THR A 60 -11.940 -13.930 2.725 1.00 0.00 H new ATOM 0 HG22 THR A 60 -12.300 -12.342 3.443 1.00 0.00 H new ATOM 0 HG23 THR A 60 -11.138 -12.468 2.101 1.00 0.00 H new ATOM 883 N LYS A 61 -7.959 -12.912 5.487 1.00 0.00 N ATOM 884 CA LYS A 61 -6.811 -13.083 6.345 1.00 0.00 C ATOM 885 C LYS A 61 -5.671 -12.251 5.749 1.00 0.00 C ATOM 886 O LYS A 61 -5.673 -11.024 5.881 1.00 0.00 O ATOM 887 CB LYS A 61 -6.495 -14.584 6.496 1.00 0.00 C ATOM 888 CG LYS A 61 -7.654 -15.417 7.067 1.00 0.00 C ATOM 889 CD LYS A 61 -8.045 -14.991 8.492 1.00 0.00 C ATOM 890 CE LYS A 61 -9.047 -15.955 9.146 1.00 0.00 C ATOM 891 NZ LYS A 61 -8.449 -17.266 9.487 1.00 0.00 N ATOM 0 H LYS A 61 -8.044 -13.644 4.782 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.987 -12.725 7.359 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.219 -14.986 5.521 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -5.626 -14.698 7.145 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.521 -15.322 6.413 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.372 -16.470 7.071 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.148 -14.933 9.108 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.476 -13.990 8.462 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -9.446 -15.497 10.051 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.888 -16.110 8.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.140 -17.836 10.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.184 -17.764 8.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.602 -17.119 10.072 1.00 0.00 H new ATOM 905 N CYS A 62 -4.718 -12.914 5.086 1.00 0.00 N ATOM 906 CA CYS A 62 -3.412 -12.371 4.745 1.00 0.00 C ATOM 907 C CYS A 62 -3.112 -12.562 3.257 1.00 0.00 C ATOM 908 O CYS A 62 -4.023 -12.535 2.434 1.00 0.00 O ATOM 909 CB CYS A 62 -2.335 -12.963 5.643 1.00 0.00 C ATOM 910 SG CYS A 62 -2.793 -13.130 7.395 1.00 0.00 S ATOM 0 H CYS A 62 -4.845 -13.874 4.764 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.419 -11.296 4.925 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.065 -13.947 5.259 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.444 -12.339 5.575 1.00 0.00 H new ATOM 0 HG CYS A 62 -1.799 -13.646 8.056 1.00 0.00 H new ATOM 915 N GLY A 63 -1.836 -12.710 2.893 1.00 0.00 N ATOM 916 CA GLY A 63 -1.423 -13.129 1.558 1.00 0.00 C ATOM 917 C GLY A 63 -1.336 -11.950 0.597 1.00 0.00 C ATOM 918 O GLY A 63 -0.358 -11.821 -0.131 1.00 0.00 O ATOM 0 H GLY A 63 -1.055 -12.540 3.526 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.453 -13.623 1.616 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.132 -13.862 1.171 1.00 0.00 H new ATOM 922 N GLY A 64 -2.356 -11.087 0.619 1.00 0.00 N ATOM 923 CA GLY A 64 -2.481 -9.907 -0.230 1.00 0.00 C ATOM 924 C GLY A 64 -1.160 -9.180 -0.506 1.00 0.00 C ATOM 925 O GLY A 64 -0.874 -8.825 -1.645 1.00 0.00 O ATOM 0 H GLY A 64 -3.146 -11.199 1.255 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.923 -10.204 -1.181 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.174 -9.209 0.239 1.00 0.00 H new ATOM 929 N CYS A 65 -0.388 -8.912 0.552 1.00 0.00 N ATOM 930 CA CYS A 65 0.705 -7.941 0.535 1.00 0.00 C ATOM 931 C CYS A 65 2.031 -8.582 0.964 1.00 0.00 C ATOM 932 O CYS A 65 3.079 -8.320 0.376 1.00 0.00 O ATOM 933 CB CYS A 65 0.318 -6.793 1.431 1.00 0.00 C ATOM 934 SG CYS A 65 -1.402 -6.275 1.068 1.00 0.00 S ATOM 0 H CYS A 65 -0.508 -9.371 1.455 1.00 0.00 H new ATOM 0 HA CYS A 65 0.865 -7.575 -0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.405 -7.090 2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.999 -5.956 1.280 1.00 0.00 H new ATOM 0 HG CYS A 65 -1.731 -5.286 1.845 1.00 0.00 H new ATOM 939 N HIS A 66 1.987 -9.423 2.002 1.00 0.00 N ATOM 940 CA HIS A 66 3.127 -10.224 2.423 1.00 0.00 C ATOM 941 C HIS A 66 3.174 -11.488 1.577 1.00 0.00 C ATOM 942 O HIS A 66 2.243 -12.289 1.655 1.00 0.00 O ATOM 943 CB HIS A 66 2.957 -10.688 3.874 1.00 0.00 C ATOM 944 CG HIS A 66 2.801 -9.599 4.883 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.822 -8.937 5.513 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.624 -9.168 5.420 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.256 -8.058 6.357 1.00 0.00 C ATOM 948 NE2 HIS A 66 1.919 -8.173 6.341 1.00 0.00 N ATOM 0 H HIS A 66 1.153 -9.564 2.572 1.00 0.00 H new ATOM 0 HA HIS A 66 4.026 -9.617 2.317 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.084 -11.338 3.929 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.822 -11.292 4.148 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.821 -9.084 5.369 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.639 -9.535 5.173 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.803 -7.354 6.966 1.00 0.00 H new ATOM 956 N ILE A 67 4.281 -11.754 0.883 1.00 0.00 N ATOM 957 CA ILE A 67 4.465 -13.044 0.227 1.00 0.00 C ATOM 958 C ILE A 67 5.071 -14.033 1.238 1.00 0.00 C ATOM 959 O ILE A 67 6.086 -14.662 0.958 1.00 0.00 O ATOM 960 CB ILE A 67 5.266 -12.892 -1.085 1.00 0.00 C ATOM 961 CG1 ILE A 67 4.660 -11.813 -2.006 1.00 0.00 C ATOM 962 CG2 ILE A 67 5.223 -14.207 -1.884 1.00 0.00 C ATOM 963 CD1 ILE A 67 5.224 -10.408 -1.783 1.00 0.00 C ATOM 0 H ILE A 67 5.055 -11.100 0.763 1.00 0.00 H new ATOM 0 HA ILE A 67 3.507 -13.458 -0.087 1.00 0.00 H new ATOM 0 HB ILE A 67 6.281 -12.618 -0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 67 4.830 -12.100 -3.044 1.00 0.00 H new ATOM 0 HG13 ILE A 67 3.581 -11.787 -1.855 1.00 0.00 H new ATOM 0 HG21 ILE A 67 5.790 -14.090 -2.807 1.00 0.00 H new ATOM 0 HG22 ILE A 67 5.660 -15.009 -1.289 1.00 0.00 H new ATOM 0 HG23 ILE A 67 4.189 -14.454 -2.123 1.00 0.00 H new ATOM 0 HD11 ILE A 67 4.745 -9.710 -2.470 1.00 0.00 H new ATOM 0 HD12 ILE A 67 5.030 -10.097 -0.756 1.00 0.00 H new ATOM 0 HD13 ILE A 67 6.299 -10.415 -1.963 1.00 0.00 H new ATOM 975 N LYS A 68 4.438 -14.156 2.412 1.00 0.00 N ATOM 976 CA LYS A 68 4.679 -15.107 3.490 1.00 0.00 C ATOM 977 C LYS A 68 3.803 -14.653 4.671 1.00 0.00 C ATOM 978 O LYS A 68 3.104 -13.626 4.520 1.00 0.00 O ATOM 979 CB LYS A 68 6.163 -15.194 3.906 1.00 0.00 C ATOM 980 CG LYS A 68 6.429 -16.479 4.708 1.00 0.00 C ATOM 981 CD LYS A 68 7.077 -16.196 6.071 1.00 0.00 C ATOM 982 CE LYS A 68 6.491 -17.123 7.140 1.00 0.00 C ATOM 983 NZ LYS A 68 5.123 -16.699 7.502 1.00 0.00 N ATOM 984 OXT LYS A 68 3.849 -15.276 5.756 1.00 0.00 O ATOM 0 H LYS A 68 3.670 -13.527 2.647 1.00 0.00 H new ATOM 0 HA LYS A 68 4.423 -16.112 3.155 1.00 0.00 H new ATOM 0 HB2 LYS A 68 6.796 -15.176 3.019 1.00 0.00 H new ATOM 0 HB3 LYS A 68 6.429 -14.324 4.506 1.00 0.00 H new ATOM 0 HG2 LYS A 68 5.489 -17.011 4.859 1.00 0.00 H new ATOM 0 HG3 LYS A 68 7.078 -17.137 4.130 1.00 0.00 H new ATOM 0 HD2 LYS A 68 8.155 -16.341 6.006 1.00 0.00 H new ATOM 0 HD3 LYS A 68 6.911 -15.156 6.351 1.00 0.00 H new ATOM 0 HE2 LYS A 68 6.474 -18.148 6.770 1.00 0.00 H new ATOM 0 HE3 LYS A 68 7.127 -17.114 8.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 5.104 -16.403 8.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 4.836 -15.902 6.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 4.465 -17.493 7.363 1.00 0.00 H new