USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 471 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 45 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 58 LYS NZ :NH3+ -117:sc= -0.576 (180deg=-1.92!) USER MOD Set 2.1: A 4 THR OG1 : rot 28:sc= 0.231 USER MOD Set 2.2: A 34 LYS NZ :NH3+ 177:sc= -0.965 (180deg=-1.04) USER MOD Set 3.1: A 12 SER OG : rot 29:sc= 0.774 USER MOD Set 3.2: A 28 SER OG : rot 29:sc= 0.401 USER MOD Set 4.1: A 10 SER OG : rot 180:sc= 0 USER MOD Set 4.2: A 11 SER OG : rot -4:sc= 0.836 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc=-0.00314 X(o=-0.0031,f=-0.0031) USER MOD Single : A 14 ASN : amide:sc= -1.55 K(o=-1.6,f=-6!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -89:sc= 0.633 USER MOD Single : A 24 LYS NZ :NH3+ 159:sc= -0.0699 (180deg=-0.585) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0186 USER MOD Single : A 32 ASN : amide:sc= -0.488 X(o=-0.49,f=-0.67) USER MOD Single : A 33 THR OG1 : rot 73:sc= 0.887 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= -0.0991 USER MOD Single : A 50 LYS NZ :NH3+ -164:sc=-0.00805 (180deg=-0.303) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= -1.38 K(o=-1.4,f=-2.3!) USER MOD Single : A 55 TYR OH : rot 165:sc= -0.483 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N LYS A 3 7.966 5.330 7.240 1.00 0.00 N ATOM 29 CA LYS A 3 8.545 4.184 6.473 1.00 0.00 C ATOM 30 C LYS A 3 8.054 4.238 5.030 1.00 0.00 C ATOM 31 O LYS A 3 6.979 4.729 4.751 1.00 0.00 O ATOM 32 CB LYS A 3 8.092 2.872 7.110 1.00 0.00 C ATOM 33 CG LYS A 3 8.748 2.715 8.479 1.00 0.00 C ATOM 34 CD LYS A 3 8.294 1.400 9.112 1.00 0.00 C ATOM 35 CE LYS A 3 8.945 1.243 10.487 1.00 0.00 C ATOM 36 NZ LYS A 3 8.503 -0.039 11.103 1.00 0.00 N ATOM 0 HA LYS A 3 9.633 4.246 6.490 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.007 2.861 7.212 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.360 2.033 6.468 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.833 2.727 8.378 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.478 3.553 9.122 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.208 1.386 9.208 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.568 0.562 8.471 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.031 1.257 10.391 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.671 2.080 11.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.946 -0.146 12.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.468 -0.035 11.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.786 -0.833 10.493 1.00 0.00 H new ATOM 50 N THR A 4 8.836 3.731 4.108 1.00 0.00 N ATOM 51 CA THR A 4 8.425 3.737 2.669 1.00 0.00 C ATOM 52 C THR A 4 8.547 2.321 2.107 1.00 0.00 C ATOM 53 O THR A 4 9.553 1.661 2.276 1.00 0.00 O ATOM 54 CB THR A 4 9.337 4.682 1.891 1.00 0.00 C ATOM 55 OG1 THR A 4 10.689 4.272 2.044 1.00 0.00 O ATOM 56 CG2 THR A 4 9.163 6.102 2.429 1.00 0.00 C ATOM 0 H THR A 4 9.747 3.311 4.292 1.00 0.00 H new ATOM 0 HA THR A 4 7.393 4.075 2.578 1.00 0.00 H new ATOM 0 HB THR A 4 9.075 4.659 0.833 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.722 3.305 2.199 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.812 6.782 1.877 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.125 6.412 2.308 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.428 6.126 3.486 1.00 0.00 H new ATOM 64 N GLY A 5 7.520 1.852 1.440 1.00 0.00 N ATOM 65 CA GLY A 5 7.539 0.472 0.853 1.00 0.00 C ATOM 66 C GLY A 5 7.359 0.551 -0.662 1.00 0.00 C ATOM 67 O GLY A 5 6.516 1.272 -1.162 1.00 0.00 O ATOM 0 H GLY A 5 6.658 2.372 1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.481 -0.021 1.091 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.744 -0.131 1.292 1.00 0.00 H new ATOM 71 N ILE A 6 8.146 -0.188 -1.397 1.00 0.00 N ATOM 72 CA ILE A 6 8.028 -0.165 -2.883 1.00 0.00 C ATOM 73 C ILE A 6 6.971 -1.178 -3.332 1.00 0.00 C ATOM 74 O ILE A 6 6.992 -2.330 -2.947 1.00 0.00 O ATOM 75 CB ILE A 6 9.383 -0.518 -3.498 1.00 0.00 C ATOM 76 CG1 ILE A 6 10.371 0.622 -3.222 1.00 0.00 C ATOM 77 CG2 ILE A 6 9.233 -0.706 -5.011 1.00 0.00 C ATOM 78 CD1 ILE A 6 10.651 0.745 -1.714 1.00 0.00 C ATOM 0 H ILE A 6 8.868 -0.809 -1.031 1.00 0.00 H new ATOM 0 HA ILE A 6 7.727 0.829 -3.213 1.00 0.00 H new ATOM 0 HB ILE A 6 9.752 -1.444 -3.057 1.00 0.00 H new ATOM 0 HG12 ILE A 6 11.303 0.439 -3.756 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.966 1.561 -3.600 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.201 -0.957 -5.444 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.527 -1.512 -5.209 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.864 0.217 -5.458 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.354 1.559 -1.540 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.720 0.951 -1.187 1.00 0.00 H new ATOM 0 HD13 ILE A 6 11.078 -0.188 -1.346 1.00 0.00 H new ATOM 90 N VAL A 7 6.042 -0.754 -4.143 1.00 0.00 N ATOM 91 CA VAL A 7 4.983 -1.685 -4.617 1.00 0.00 C ATOM 92 C VAL A 7 5.510 -2.508 -5.792 1.00 0.00 C ATOM 93 O VAL A 7 5.627 -2.022 -6.899 1.00 0.00 O ATOM 94 CB VAL A 7 3.776 -0.865 -5.067 1.00 0.00 C ATOM 95 CG1 VAL A 7 2.690 -1.796 -5.614 1.00 0.00 C ATOM 96 CG2 VAL A 7 3.227 -0.083 -3.872 1.00 0.00 C ATOM 0 H VAL A 7 5.971 0.200 -4.498 1.00 0.00 H new ATOM 0 HA VAL A 7 4.695 -2.360 -3.811 1.00 0.00 H new ATOM 0 HB VAL A 7 4.079 -0.172 -5.852 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.831 -1.205 -5.933 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.083 -2.354 -6.464 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.381 -2.493 -4.834 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.365 0.505 -4.187 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.925 -0.779 -3.089 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.999 0.583 -3.487 1.00 0.00 H new ATOM 106 N ASN A 8 5.825 -3.755 -5.557 1.00 0.00 N ATOM 107 CA ASN A 8 6.345 -4.636 -6.649 1.00 0.00 C ATOM 108 C ASN A 8 5.269 -5.655 -7.023 1.00 0.00 C ATOM 109 O ASN A 8 5.003 -6.585 -6.288 1.00 0.00 O ATOM 110 CB ASN A 8 7.594 -5.360 -6.146 1.00 0.00 C ATOM 111 CG ASN A 8 8.153 -6.251 -7.255 1.00 0.00 C ATOM 112 OD1 ASN A 8 7.968 -7.450 -7.239 1.00 0.00 O ATOM 113 ND2 ASN A 8 8.839 -5.711 -8.224 1.00 0.00 N ATOM 0 H ASN A 8 5.744 -4.207 -4.646 1.00 0.00 H new ATOM 0 HA ASN A 8 6.598 -4.041 -7.527 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.346 -4.635 -5.835 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.350 -5.962 -5.271 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.219 -6.297 -8.967 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.995 -4.703 -8.238 1.00 0.00 H new ATOM 120 N VAL A 9 4.639 -5.484 -8.158 1.00 0.00 N ATOM 121 CA VAL A 9 3.568 -6.440 -8.581 1.00 0.00 C ATOM 122 C VAL A 9 3.697 -6.743 -10.072 1.00 0.00 C ATOM 123 O VAL A 9 4.340 -6.029 -10.814 1.00 0.00 O ATOM 124 CB VAL A 9 2.196 -5.821 -8.306 1.00 0.00 C ATOM 125 CG1 VAL A 9 2.012 -5.630 -6.799 1.00 0.00 C ATOM 126 CG2 VAL A 9 2.093 -4.462 -9.008 1.00 0.00 C ATOM 0 H VAL A 9 4.820 -4.722 -8.812 1.00 0.00 H new ATOM 0 HA VAL A 9 3.674 -7.367 -8.017 1.00 0.00 H new ATOM 0 HB VAL A 9 1.420 -6.485 -8.686 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.034 -5.189 -6.605 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.080 -6.596 -6.299 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.790 -4.969 -6.418 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.115 -4.024 -8.810 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.871 -3.798 -8.631 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.220 -4.597 -10.082 1.00 0.00 H new ATOM 136 N SER A 10 3.081 -7.803 -10.511 1.00 0.00 N ATOM 137 CA SER A 10 3.146 -8.173 -11.952 1.00 0.00 C ATOM 138 C SER A 10 2.517 -7.060 -12.793 1.00 0.00 C ATOM 139 O SER A 10 3.038 -6.673 -13.819 1.00 0.00 O ATOM 140 CB SER A 10 2.363 -9.467 -12.158 1.00 0.00 C ATOM 141 OG SER A 10 2.122 -9.659 -13.545 1.00 0.00 O ATOM 0 H SER A 10 2.531 -8.434 -9.929 1.00 0.00 H new ATOM 0 HA SER A 10 4.184 -8.310 -12.256 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.922 -10.311 -11.755 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.418 -9.423 -11.616 1.00 0.00 H new ATOM 0 HG SER A 10 1.621 -10.490 -13.678 1.00 0.00 H new ATOM 147 N SER A 11 1.398 -6.540 -12.370 1.00 0.00 N ATOM 148 CA SER A 11 0.749 -5.454 -13.156 1.00 0.00 C ATOM 149 C SER A 11 -0.248 -4.688 -12.280 1.00 0.00 C ATOM 150 O SER A 11 -1.303 -5.180 -11.938 1.00 0.00 O ATOM 151 CB SER A 11 0.023 -6.058 -14.361 1.00 0.00 C ATOM 152 OG SER A 11 0.981 -6.606 -15.258 1.00 0.00 O ATOM 0 H SER A 11 0.908 -6.818 -11.520 1.00 0.00 H new ATOM 0 HA SER A 11 1.515 -4.761 -13.503 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.670 -6.833 -14.032 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.569 -5.294 -14.865 1.00 0.00 H new ATOM 0 HG SER A 11 1.884 -6.409 -14.933 1.00 0.00 H new ATOM 158 N SER A 12 0.087 -3.475 -11.936 1.00 0.00 N ATOM 159 CA SER A 12 -0.817 -2.625 -11.098 1.00 0.00 C ATOM 160 C SER A 12 -1.216 -3.338 -9.801 1.00 0.00 C ATOM 161 O SER A 12 -1.150 -4.545 -9.687 1.00 0.00 O ATOM 162 CB SER A 12 -2.077 -2.278 -11.889 1.00 0.00 C ATOM 163 OG SER A 12 -2.839 -1.329 -11.153 1.00 0.00 O ATOM 0 H SER A 12 0.963 -3.026 -12.203 1.00 0.00 H new ATOM 0 HA SER A 12 -0.274 -1.716 -10.837 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.809 -1.871 -12.864 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.667 -3.176 -12.070 1.00 0.00 H new ATOM 0 HG SER A 12 -2.240 -0.791 -10.594 1.00 0.00 H new ATOM 169 N LEU A 13 -1.636 -2.575 -8.819 1.00 0.00 N ATOM 170 CA LEU A 13 -2.055 -3.163 -7.506 1.00 0.00 C ATOM 171 C LEU A 13 -3.387 -2.548 -7.068 1.00 0.00 C ATOM 172 O LEU A 13 -3.574 -1.347 -7.103 1.00 0.00 O ATOM 173 CB LEU A 13 -0.977 -2.873 -6.452 1.00 0.00 C ATOM 174 CG LEU A 13 -1.454 -3.329 -5.062 1.00 0.00 C ATOM 175 CD1 LEU A 13 -1.861 -4.811 -5.098 1.00 0.00 C ATOM 176 CD2 LEU A 13 -0.317 -3.130 -4.054 1.00 0.00 C ATOM 0 H LEU A 13 -1.707 -1.559 -8.872 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.178 -4.241 -7.612 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.054 -3.389 -6.715 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.752 -1.807 -6.435 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.320 -2.737 -4.766 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.196 -5.120 -4.108 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.670 -4.949 -5.815 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.005 -5.416 -5.397 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.647 -3.451 -3.066 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.547 -3.721 -4.358 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.041 -2.076 -4.020 1.00 0.00 H new ATOM 188 N ASN A 14 -4.311 -3.367 -6.651 1.00 0.00 N ATOM 189 CA ASN A 14 -5.632 -2.843 -6.206 1.00 0.00 C ATOM 190 C ASN A 14 -5.530 -2.324 -4.769 1.00 0.00 C ATOM 191 O ASN A 14 -4.848 -2.886 -3.936 1.00 0.00 O ATOM 192 CB ASN A 14 -6.668 -3.965 -6.280 1.00 0.00 C ATOM 193 CG ASN A 14 -6.316 -5.068 -5.279 1.00 0.00 C ATOM 194 OD1 ASN A 14 -5.208 -5.129 -4.786 1.00 0.00 O ATOM 195 ND2 ASN A 14 -7.224 -5.950 -4.959 1.00 0.00 N ATOM 0 H ASN A 14 -4.208 -4.380 -6.599 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.935 -2.022 -6.856 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.661 -3.570 -6.064 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.701 -4.375 -7.289 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.003 -6.691 -4.294 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.154 -5.898 -5.374 1.00 0.00 H new ATOM 202 N VAL A 15 -6.199 -1.241 -4.477 1.00 0.00 N ATOM 203 CA VAL A 15 -6.142 -0.662 -3.101 1.00 0.00 C ATOM 204 C VAL A 15 -7.305 -1.200 -2.268 1.00 0.00 C ATOM 205 O VAL A 15 -8.436 -1.231 -2.709 1.00 0.00 O ATOM 206 CB VAL A 15 -6.243 0.859 -3.200 1.00 0.00 C ATOM 207 CG1 VAL A 15 -6.371 1.464 -1.799 1.00 0.00 C ATOM 208 CG2 VAL A 15 -4.982 1.397 -3.878 1.00 0.00 C ATOM 0 H VAL A 15 -6.786 -0.729 -5.135 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.203 -0.940 -2.623 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.122 1.130 -3.784 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.443 2.549 -1.876 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.267 1.075 -1.315 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.495 1.200 -1.207 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.044 2.483 -3.953 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.107 1.124 -3.288 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.895 0.968 -4.876 1.00 0.00 H new ATOM 218 N ARG A 16 -7.031 -1.634 -1.066 1.00 0.00 N ATOM 219 CA ARG A 16 -8.108 -2.185 -0.192 1.00 0.00 C ATOM 220 C ARG A 16 -8.514 -1.144 0.854 1.00 0.00 C ATOM 221 O ARG A 16 -7.685 -0.567 1.527 1.00 0.00 O ATOM 222 CB ARG A 16 -7.570 -3.428 0.511 1.00 0.00 C ATOM 223 CG ARG A 16 -7.386 -4.551 -0.514 1.00 0.00 C ATOM 224 CD ARG A 16 -6.787 -5.778 0.173 1.00 0.00 C ATOM 225 NE ARG A 16 -6.639 -6.886 -0.820 1.00 0.00 N ATOM 226 CZ ARG A 16 -5.552 -6.995 -1.538 1.00 0.00 C ATOM 227 NH1 ARG A 16 -4.584 -6.129 -1.407 1.00 0.00 N ATOM 228 NH2 ARG A 16 -5.434 -7.977 -2.390 1.00 0.00 N ATOM 0 H ARG A 16 -6.100 -1.630 -0.649 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.980 -2.438 -0.794 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.620 -3.203 0.995 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.260 -3.744 1.294 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.345 -4.806 -0.965 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.733 -4.218 -1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.817 -5.529 0.603 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.428 -6.096 0.995 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.393 -7.563 -0.938 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.673 -5.361 -0.741 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.739 -6.220 -1.970 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.188 -8.656 -2.494 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.587 -8.066 -2.952 1.00 0.00 H new ATOM 242 N GLU A 17 -9.787 -0.905 0.991 1.00 0.00 N ATOM 243 CA GLU A 17 -10.265 0.090 1.992 1.00 0.00 C ATOM 244 C GLU A 17 -10.135 -0.491 3.402 1.00 0.00 C ATOM 245 O GLU A 17 -9.756 0.187 4.336 1.00 0.00 O ATOM 246 CB GLU A 17 -11.733 0.408 1.708 1.00 0.00 C ATOM 247 CG GLU A 17 -12.227 1.481 2.681 1.00 0.00 C ATOM 248 CD GLU A 17 -13.672 1.854 2.343 1.00 0.00 C ATOM 249 OE1 GLU A 17 -13.928 2.172 1.193 1.00 0.00 O ATOM 250 OE2 GLU A 17 -14.497 1.820 3.241 1.00 0.00 O ATOM 0 H GLU A 17 -10.523 -1.359 0.449 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.665 0.998 1.923 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.848 0.754 0.681 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.337 -0.494 1.809 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.166 1.113 3.705 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.589 2.363 2.620 1.00 0.00 H new ATOM 257 N GLY A 18 -10.469 -1.744 3.568 1.00 0.00 N ATOM 258 CA GLY A 18 -10.388 -2.377 4.920 1.00 0.00 C ATOM 259 C GLY A 18 -9.059 -3.121 5.069 1.00 0.00 C ATOM 260 O GLY A 18 -8.001 -2.580 4.819 1.00 0.00 O ATOM 0 H GLY A 18 -10.796 -2.359 2.823 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.476 -1.614 5.694 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.219 -3.069 5.058 1.00 0.00 H new ATOM 264 N ALA A 19 -9.112 -4.361 5.486 1.00 0.00 N ATOM 265 CA ALA A 19 -7.863 -5.164 5.668 1.00 0.00 C ATOM 266 C ALA A 19 -8.089 -6.574 5.113 1.00 0.00 C ATOM 267 O ALA A 19 -7.167 -7.344 4.947 1.00 0.00 O ATOM 268 CB ALA A 19 -7.544 -5.252 7.163 1.00 0.00 C ATOM 0 H ALA A 19 -9.975 -4.856 5.710 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.034 -4.692 5.141 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.635 -5.836 7.307 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.399 -4.249 7.564 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.371 -5.734 7.684 1.00 0.00 H new ATOM 274 N SER A 20 -9.317 -6.921 4.840 1.00 0.00 N ATOM 275 CA SER A 20 -9.607 -8.287 4.316 1.00 0.00 C ATOM 276 C SER A 20 -9.142 -8.419 2.861 1.00 0.00 C ATOM 277 O SER A 20 -9.091 -7.457 2.120 1.00 0.00 O ATOM 278 CB SER A 20 -11.111 -8.548 4.388 1.00 0.00 C ATOM 279 OG SER A 20 -11.581 -8.212 5.686 1.00 0.00 O ATOM 0 H SER A 20 -10.132 -6.319 4.957 1.00 0.00 H new ATOM 0 HA SER A 20 -9.070 -9.015 4.924 1.00 0.00 H new ATOM 0 HB2 SER A 20 -11.632 -7.956 3.635 1.00 0.00 H new ATOM 0 HB3 SER A 20 -11.321 -9.595 4.172 1.00 0.00 H new ATOM 0 HG SER A 20 -12.546 -8.376 5.737 1.00 0.00 H new ATOM 285 N THR A 21 -8.810 -9.613 2.449 1.00 0.00 N ATOM 286 CA THR A 21 -8.350 -9.832 1.046 1.00 0.00 C ATOM 287 C THR A 21 -9.486 -9.482 0.079 1.00 0.00 C ATOM 288 O THR A 21 -9.290 -8.805 -0.910 1.00 0.00 O ATOM 289 CB THR A 21 -7.985 -11.306 0.875 1.00 0.00 C ATOM 290 OG1 THR A 21 -7.128 -11.703 1.936 1.00 0.00 O ATOM 291 CG2 THR A 21 -7.277 -11.509 -0.464 1.00 0.00 C ATOM 0 H THR A 21 -8.838 -10.452 3.028 1.00 0.00 H new ATOM 0 HA THR A 21 -7.485 -9.203 0.836 1.00 0.00 H new ATOM 0 HB THR A 21 -8.892 -11.911 0.894 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.893 -12.649 1.830 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.018 -12.561 -0.583 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.938 -11.204 -1.275 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.369 -10.907 -0.490 1.00 0.00 H new ATOM 299 N SER A 22 -10.673 -9.943 0.356 1.00 0.00 N ATOM 300 CA SER A 22 -11.825 -9.641 -0.541 1.00 0.00 C ATOM 301 C SER A 22 -12.468 -8.330 -0.085 1.00 0.00 C ATOM 302 O SER A 22 -13.668 -8.155 -0.147 1.00 0.00 O ATOM 303 CB SER A 22 -12.836 -10.783 -0.449 1.00 0.00 C ATOM 304 OG SER A 22 -12.275 -11.951 -1.035 1.00 0.00 O ATOM 0 H SER A 22 -10.897 -10.518 1.168 1.00 0.00 H new ATOM 0 HA SER A 22 -11.492 -9.541 -1.574 1.00 0.00 H new ATOM 0 HB2 SER A 22 -13.095 -10.973 0.593 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.758 -10.511 -0.962 1.00 0.00 H new ATOM 0 HG SER A 22 -12.919 -12.688 -0.977 1.00 0.00 H new ATOM 310 N SER A 23 -11.670 -7.412 0.391 1.00 0.00 N ATOM 311 CA SER A 23 -12.219 -6.114 0.873 1.00 0.00 C ATOM 312 C SER A 23 -12.642 -5.241 -0.312 1.00 0.00 C ATOM 313 O SER A 23 -12.246 -5.463 -1.439 1.00 0.00 O ATOM 314 CB SER A 23 -11.148 -5.392 1.686 1.00 0.00 C ATOM 315 OG SER A 23 -9.935 -5.371 0.944 1.00 0.00 O ATOM 0 H SER A 23 -10.657 -7.507 0.467 1.00 0.00 H new ATOM 0 HA SER A 23 -13.094 -6.303 1.495 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.469 -4.375 1.911 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.996 -5.897 2.640 1.00 0.00 H new ATOM 0 HG SER A 23 -9.414 -6.176 1.146 1.00 0.00 H new ATOM 321 N LYS A 24 -13.457 -4.253 -0.061 1.00 0.00 N ATOM 322 CA LYS A 24 -13.930 -3.364 -1.162 1.00 0.00 C ATOM 323 C LYS A 24 -12.763 -2.558 -1.731 1.00 0.00 C ATOM 324 O LYS A 24 -11.946 -2.027 -1.004 1.00 0.00 O ATOM 325 CB LYS A 24 -14.990 -2.407 -0.617 1.00 0.00 C ATOM 326 CG LYS A 24 -15.577 -1.583 -1.767 1.00 0.00 C ATOM 327 CD LYS A 24 -16.692 -0.680 -1.231 1.00 0.00 C ATOM 328 CE LYS A 24 -17.279 0.142 -2.381 1.00 0.00 C ATOM 329 NZ LYS A 24 -17.881 -0.771 -3.393 1.00 0.00 N ATOM 0 H LYS A 24 -13.818 -4.022 0.865 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.356 -3.977 -1.956 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -15.780 -2.969 -0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -14.549 -1.746 0.129 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.797 -0.979 -2.231 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.970 -2.245 -2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -17.472 -1.283 -0.766 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.299 -0.018 -0.460 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.035 0.829 -2.001 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -16.500 0.749 -2.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -18.570 -0.246 -3.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -17.133 -1.149 -4.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -18.361 -1.557 -2.910 1.00 0.00 H new ATOM 343 N VAL A 25 -12.683 -2.460 -3.031 1.00 0.00 N ATOM 344 CA VAL A 25 -11.575 -1.688 -3.665 1.00 0.00 C ATOM 345 C VAL A 25 -12.092 -0.310 -4.084 1.00 0.00 C ATOM 346 O VAL A 25 -13.092 -0.186 -4.764 1.00 0.00 O ATOM 347 CB VAL A 25 -11.080 -2.453 -4.895 1.00 0.00 C ATOM 348 CG1 VAL A 25 -10.114 -1.580 -5.701 1.00 0.00 C ATOM 349 CG2 VAL A 25 -10.357 -3.720 -4.433 1.00 0.00 C ATOM 0 H VAL A 25 -13.341 -2.884 -3.685 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.755 -1.562 -2.958 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.929 -2.716 -5.526 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.767 -2.132 -6.574 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.626 -0.674 -6.025 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.260 -1.312 -5.079 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.000 -4.273 -5.302 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.510 -3.447 -3.804 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.045 -4.344 -3.863 1.00 0.00 H new ATOM 359 N ILE A 26 -11.408 0.726 -3.679 1.00 0.00 N ATOM 360 CA ILE A 26 -11.830 2.112 -4.042 1.00 0.00 C ATOM 361 C ILE A 26 -10.960 2.613 -5.196 1.00 0.00 C ATOM 362 O ILE A 26 -11.149 3.699 -5.704 1.00 0.00 O ATOM 363 CB ILE A 26 -11.663 3.020 -2.817 1.00 0.00 C ATOM 364 CG1 ILE A 26 -10.213 2.961 -2.318 1.00 0.00 C ATOM 365 CG2 ILE A 26 -12.602 2.545 -1.706 1.00 0.00 C ATOM 366 CD1 ILE A 26 -10.019 3.977 -1.191 1.00 0.00 C ATOM 0 H ILE A 26 -10.566 0.672 -3.106 1.00 0.00 H new ATOM 0 HA ILE A 26 -12.874 2.121 -4.354 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.906 4.046 -3.093 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.981 1.958 -1.961 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.526 3.175 -3.137 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.487 3.187 -0.833 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -13.633 2.591 -2.057 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -12.356 1.518 -1.436 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.989 3.935 -0.837 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.234 4.979 -1.563 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.695 3.742 -0.369 1.00 0.00 H new ATOM 378 N GLY A 27 -10.002 1.833 -5.618 1.00 0.00 N ATOM 379 CA GLY A 27 -9.130 2.284 -6.739 1.00 0.00 C ATOM 380 C GLY A 27 -7.939 1.337 -6.900 1.00 0.00 C ATOM 381 O GLY A 27 -7.931 0.236 -6.388 1.00 0.00 O ATOM 0 H GLY A 27 -9.787 0.911 -5.239 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.704 2.317 -7.665 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.775 3.297 -6.548 1.00 0.00 H new ATOM 385 N SER A 28 -6.930 1.760 -7.615 1.00 0.00 N ATOM 386 CA SER A 28 -5.734 0.888 -7.819 1.00 0.00 C ATOM 387 C SER A 28 -4.515 1.761 -8.119 1.00 0.00 C ATOM 388 O SER A 28 -4.645 2.897 -8.532 1.00 0.00 O ATOM 389 CB SER A 28 -5.979 -0.054 -8.997 1.00 0.00 C ATOM 390 OG SER A 28 -4.807 -0.827 -9.229 1.00 0.00 O ATOM 0 H SER A 28 -6.882 2.673 -8.067 1.00 0.00 H new ATOM 0 HA SER A 28 -5.556 0.303 -6.916 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.825 -0.708 -8.785 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.234 0.518 -9.889 1.00 0.00 H new ATOM 0 HG SER A 28 -4.316 -0.937 -8.388 1.00 0.00 H new ATOM 396 N LEU A 29 -3.330 1.239 -7.910 1.00 0.00 N ATOM 397 CA LEU A 29 -2.084 2.032 -8.173 1.00 0.00 C ATOM 398 C LEU A 29 -1.198 1.287 -9.173 1.00 0.00 C ATOM 399 O LEU A 29 -1.208 0.076 -9.254 1.00 0.00 O ATOM 400 CB LEU A 29 -1.325 2.212 -6.860 1.00 0.00 C ATOM 401 CG LEU A 29 -2.225 2.922 -5.840 1.00 0.00 C ATOM 402 CD1 LEU A 29 -1.481 3.040 -4.507 1.00 0.00 C ATOM 403 CD2 LEU A 29 -2.600 4.326 -6.351 1.00 0.00 C ATOM 0 H LEU A 29 -3.170 0.292 -7.566 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.350 3.005 -8.586 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.013 1.242 -6.472 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.419 2.794 -7.029 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.138 2.343 -5.701 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.117 3.544 -3.779 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.229 2.044 -4.141 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.567 3.616 -4.650 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.239 4.821 -5.619 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.694 4.914 -6.498 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.133 4.238 -7.298 1.00 0.00 H new ATOM 415 N SER A 30 -0.446 2.017 -9.947 1.00 0.00 N ATOM 416 CA SER A 30 0.436 1.385 -10.970 1.00 0.00 C ATOM 417 C SER A 30 1.589 0.624 -10.307 1.00 0.00 C ATOM 418 O SER A 30 1.992 0.911 -9.198 1.00 0.00 O ATOM 419 CB SER A 30 1.005 2.473 -11.872 1.00 0.00 C ATOM 420 OG SER A 30 1.943 1.897 -12.772 1.00 0.00 O ATOM 0 H SER A 30 -0.403 3.036 -9.915 1.00 0.00 H new ATOM 0 HA SER A 30 -0.154 0.677 -11.552 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.202 2.957 -12.427 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.487 3.244 -11.271 1.00 0.00 H new ATOM 0 HG SER A 30 2.309 2.595 -13.354 1.00 0.00 H new ATOM 426 N GLY A 31 2.110 -0.357 -10.992 1.00 0.00 N ATOM 427 CA GLY A 31 3.229 -1.172 -10.435 1.00 0.00 C ATOM 428 C GLY A 31 4.476 -0.316 -10.184 1.00 0.00 C ATOM 429 O GLY A 31 4.663 0.730 -10.775 1.00 0.00 O ATOM 0 H GLY A 31 1.805 -0.632 -11.925 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.912 -1.638 -9.502 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.473 -1.978 -11.127 1.00 0.00 H new ATOM 433 N ASN A 32 5.329 -0.773 -9.306 1.00 0.00 N ATOM 434 CA ASN A 32 6.581 -0.026 -8.984 1.00 0.00 C ATOM 435 C ASN A 32 6.231 1.372 -8.470 1.00 0.00 C ATOM 436 O ASN A 32 6.949 2.325 -8.698 1.00 0.00 O ATOM 437 CB ASN A 32 7.458 0.083 -10.237 1.00 0.00 C ATOM 438 CG ASN A 32 8.837 0.621 -9.848 1.00 0.00 C ATOM 439 OD1 ASN A 32 9.183 1.733 -10.187 1.00 0.00 O ATOM 440 ND2 ASN A 32 9.644 -0.127 -9.144 1.00 0.00 N ATOM 0 H ASN A 32 5.210 -1.645 -8.791 1.00 0.00 H new ATOM 0 HA ASN A 32 7.130 -0.563 -8.211 1.00 0.00 H new ATOM 0 HB2 ASN A 32 7.557 -0.894 -10.711 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.990 0.745 -10.966 1.00 0.00 H new ATOM 0 HD21 ASN A 32 10.564 0.224 -8.880 1.00 0.00 H new ATOM 0 HD22 ASN A 32 9.354 -1.062 -8.859 1.00 0.00 H new ATOM 447 N THR A 33 5.136 1.499 -7.767 1.00 0.00 N ATOM 448 CA THR A 33 4.737 2.835 -7.225 1.00 0.00 C ATOM 449 C THR A 33 5.195 2.956 -5.768 1.00 0.00 C ATOM 450 O THR A 33 4.943 2.092 -4.950 1.00 0.00 O ATOM 451 CB THR A 33 3.215 2.987 -7.305 1.00 0.00 C ATOM 452 OG1 THR A 33 2.828 3.086 -8.667 1.00 0.00 O ATOM 453 CG2 THR A 33 2.781 4.251 -6.556 1.00 0.00 C ATOM 0 H THR A 33 4.499 0.735 -7.544 1.00 0.00 H new ATOM 0 HA THR A 33 5.208 3.621 -7.815 1.00 0.00 H new ATOM 0 HB THR A 33 2.738 2.120 -6.849 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.915 2.209 -9.096 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.698 4.355 -6.615 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.082 4.176 -5.511 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.255 5.122 -7.008 1.00 0.00 H new ATOM 461 N LYS A 34 5.864 4.024 -5.441 1.00 0.00 N ATOM 462 CA LYS A 34 6.341 4.210 -4.042 1.00 0.00 C ATOM 463 C LYS A 34 5.185 4.710 -3.175 1.00 0.00 C ATOM 464 O LYS A 34 4.496 5.645 -3.532 1.00 0.00 O ATOM 465 CB LYS A 34 7.465 5.245 -4.038 1.00 0.00 C ATOM 466 CG LYS A 34 8.036 5.374 -2.626 1.00 0.00 C ATOM 467 CD LYS A 34 9.214 6.350 -2.640 1.00 0.00 C ATOM 468 CE LYS A 34 9.796 6.470 -1.230 1.00 0.00 C ATOM 469 NZ LYS A 34 10.616 5.259 -0.927 1.00 0.00 N ATOM 0 H LYS A 34 6.102 4.779 -6.084 1.00 0.00 H new ATOM 0 HA LYS A 34 6.707 3.264 -3.644 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.250 4.947 -4.733 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.087 6.209 -4.378 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.265 5.727 -1.941 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.362 4.399 -2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 34 9.980 6.001 -3.332 1.00 0.00 H new ATOM 0 HD3 LYS A 34 8.886 7.327 -2.994 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.410 7.367 -1.153 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.993 6.571 -0.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 11.054 5.362 0.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 10.007 4.416 -0.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.360 5.154 -1.646 1.00 0.00 H new ATOM 483 N VAL A 35 4.967 4.096 -2.036 1.00 0.00 N ATOM 484 CA VAL A 35 3.850 4.533 -1.136 1.00 0.00 C ATOM 485 C VAL A 35 4.384 4.751 0.279 1.00 0.00 C ATOM 486 O VAL A 35 5.169 3.978 0.790 1.00 0.00 O ATOM 487 CB VAL A 35 2.754 3.466 -1.124 1.00 0.00 C ATOM 488 CG1 VAL A 35 2.105 3.407 -2.508 1.00 0.00 C ATOM 489 CG2 VAL A 35 3.358 2.100 -0.789 1.00 0.00 C ATOM 0 H VAL A 35 5.516 3.309 -1.689 1.00 0.00 H new ATOM 0 HA VAL A 35 3.432 5.469 -1.505 1.00 0.00 H new ATOM 0 HB VAL A 35 2.008 3.719 -0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.322 2.649 -2.511 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.671 4.378 -2.748 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.859 3.152 -3.253 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.571 1.346 -0.782 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.105 1.839 -1.539 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.829 2.141 0.193 1.00 0.00 H new ATOM 499 N THR A 36 3.971 5.816 0.903 1.00 0.00 N ATOM 500 CA THR A 36 4.452 6.117 2.278 1.00 0.00 C ATOM 501 C THR A 36 3.656 5.294 3.291 1.00 0.00 C ATOM 502 O THR A 36 2.439 5.287 3.279 1.00 0.00 O ATOM 503 CB THR A 36 4.253 7.610 2.558 1.00 0.00 C ATOM 504 OG1 THR A 36 5.175 8.355 1.778 1.00 0.00 O ATOM 505 CG2 THR A 36 4.486 7.906 4.042 1.00 0.00 C ATOM 0 H THR A 36 3.316 6.496 0.517 1.00 0.00 H new ATOM 0 HA THR A 36 5.509 5.863 2.364 1.00 0.00 H new ATOM 0 HB THR A 36 3.232 7.891 2.299 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.052 9.312 1.951 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.342 8.970 4.228 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.779 7.334 4.643 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.504 7.625 4.314 1.00 0.00 H new ATOM 513 N ILE A 37 4.338 4.610 4.172 1.00 0.00 N ATOM 514 CA ILE A 37 3.649 3.783 5.208 1.00 0.00 C ATOM 515 C ILE A 37 3.845 4.422 6.582 1.00 0.00 C ATOM 516 O ILE A 37 4.947 4.743 6.979 1.00 0.00 O ATOM 517 CB ILE A 37 4.250 2.381 5.210 1.00 0.00 C ATOM 518 CG1 ILE A 37 3.985 1.727 3.854 1.00 0.00 C ATOM 519 CG2 ILE A 37 3.602 1.548 6.318 1.00 0.00 C ATOM 520 CD1 ILE A 37 4.793 0.435 3.738 1.00 0.00 C ATOM 0 H ILE A 37 5.357 4.589 4.219 1.00 0.00 H new ATOM 0 HA ILE A 37 2.584 3.726 4.984 1.00 0.00 H new ATOM 0 HB ILE A 37 5.324 2.439 5.388 1.00 0.00 H new ATOM 0 HG12 ILE A 37 2.922 1.513 3.744 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.257 2.411 3.050 1.00 0.00 H new ATOM 0 HG21 ILE A 37 4.032 0.546 6.319 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.784 2.022 7.283 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.528 1.482 6.143 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.601 -0.028 2.770 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.855 0.661 3.828 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.499 -0.251 4.533 1.00 0.00 H new ATOM 532 N VAL A 38 2.773 4.604 7.308 1.00 0.00 N ATOM 533 CA VAL A 38 2.853 5.221 8.668 1.00 0.00 C ATOM 534 C VAL A 38 2.120 4.322 9.665 1.00 0.00 C ATOM 535 O VAL A 38 2.627 4.000 10.720 1.00 0.00 O ATOM 536 CB VAL A 38 2.179 6.604 8.643 1.00 0.00 C ATOM 537 CG1 VAL A 38 2.991 7.552 7.756 1.00 0.00 C ATOM 538 CG2 VAL A 38 0.748 6.482 8.090 1.00 0.00 C ATOM 0 H VAL A 38 1.831 4.348 7.013 1.00 0.00 H new ATOM 0 HA VAL A 38 3.897 5.330 8.962 1.00 0.00 H new ATOM 0 HB VAL A 38 2.137 6.999 9.658 1.00 0.00 H new ATOM 0 HG11 VAL A 38 2.514 8.532 7.738 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.001 7.648 8.155 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.037 7.152 6.743 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.278 7.466 8.076 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.782 6.082 7.077 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.168 5.812 8.725 1.00 0.00 H new ATOM 548 N GLY A 39 0.919 3.928 9.341 1.00 0.00 N ATOM 549 CA GLY A 39 0.129 3.064 10.270 1.00 0.00 C ATOM 550 C GLY A 39 0.366 1.587 9.959 1.00 0.00 C ATOM 551 O GLY A 39 0.903 1.232 8.926 1.00 0.00 O ATOM 0 H GLY A 39 0.447 4.167 8.469 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.412 3.275 11.301 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.932 3.295 10.177 1.00 0.00 H new ATOM 555 N GLU A 40 -0.044 0.717 10.847 1.00 0.00 N ATOM 556 CA GLU A 40 0.140 -0.748 10.617 1.00 0.00 C ATOM 557 C GLU A 40 -1.112 -1.497 11.066 1.00 0.00 C ATOM 558 O GLU A 40 -1.773 -1.117 12.011 1.00 0.00 O ATOM 559 CB GLU A 40 1.341 -1.238 11.424 1.00 0.00 C ATOM 560 CG GLU A 40 2.615 -0.634 10.840 1.00 0.00 C ATOM 561 CD GLU A 40 3.820 -1.077 11.670 1.00 0.00 C ATOM 562 OE1 GLU A 40 3.621 -1.808 12.626 1.00 0.00 O ATOM 563 OE2 GLU A 40 4.923 -0.681 11.331 1.00 0.00 O ATOM 0 H GLU A 40 -0.501 0.960 11.726 1.00 0.00 H new ATOM 0 HA GLU A 40 0.311 -0.932 9.556 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.234 -0.951 12.470 1.00 0.00 H new ATOM 0 HB3 GLU A 40 1.394 -2.326 11.396 1.00 0.00 H new ATOM 0 HG2 GLU A 40 2.738 -0.951 9.804 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.544 0.454 10.835 1.00 0.00 H new ATOM 570 N GLU A 41 -1.436 -2.570 10.400 1.00 0.00 N ATOM 571 CA GLU A 41 -2.637 -3.358 10.791 1.00 0.00 C ATOM 572 C GLU A 41 -2.452 -4.808 10.340 1.00 0.00 C ATOM 573 O GLU A 41 -2.487 -5.117 9.166 1.00 0.00 O ATOM 574 CB GLU A 41 -3.888 -2.766 10.125 1.00 0.00 C ATOM 575 CG GLU A 41 -5.155 -3.358 10.760 1.00 0.00 C ATOM 576 CD GLU A 41 -5.314 -4.815 10.321 1.00 0.00 C ATOM 577 OE1 GLU A 41 -4.921 -5.123 9.208 1.00 0.00 O ATOM 578 OE2 GLU A 41 -5.826 -5.598 11.105 1.00 0.00 O ATOM 0 H GLU A 41 -0.919 -2.936 9.600 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.761 -3.322 11.873 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.889 -1.682 10.235 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.875 -2.978 9.056 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.091 -3.300 11.847 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.029 -2.780 10.460 1.00 0.00 H new ATOM 585 N GLY A 42 -2.269 -5.697 11.275 1.00 0.00 N ATOM 586 CA GLY A 42 -2.097 -7.139 10.938 1.00 0.00 C ATOM 587 C GLY A 42 -0.985 -7.333 9.905 1.00 0.00 C ATOM 588 O GLY A 42 0.062 -6.720 9.968 1.00 0.00 O ATOM 0 H GLY A 42 -2.231 -5.484 12.272 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.861 -7.701 11.841 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.033 -7.539 10.549 1.00 0.00 H new ATOM 592 N ALA A 43 -1.207 -8.202 8.958 1.00 0.00 N ATOM 593 CA ALA A 43 -0.178 -8.466 7.918 1.00 0.00 C ATOM 594 C ALA A 43 -0.335 -7.447 6.788 1.00 0.00 C ATOM 595 O ALA A 43 0.257 -7.579 5.735 1.00 0.00 O ATOM 596 CB ALA A 43 -0.379 -9.877 7.364 1.00 0.00 C ATOM 0 H ALA A 43 -2.065 -8.744 8.861 1.00 0.00 H new ATOM 0 HA ALA A 43 0.819 -8.381 8.350 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.372 -10.078 6.600 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.279 -10.602 8.171 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.373 -9.957 6.925 1.00 0.00 H new ATOM 602 N PHE A 44 -1.140 -6.434 6.999 1.00 0.00 N ATOM 603 CA PHE A 44 -1.360 -5.396 5.942 1.00 0.00 C ATOM 604 C PHE A 44 -0.744 -4.074 6.392 1.00 0.00 C ATOM 605 O PHE A 44 -0.763 -3.735 7.558 1.00 0.00 O ATOM 606 CB PHE A 44 -2.862 -5.200 5.735 1.00 0.00 C ATOM 607 CG PHE A 44 -3.440 -6.424 5.067 1.00 0.00 C ATOM 608 CD1 PHE A 44 -3.749 -7.554 5.834 1.00 0.00 C ATOM 609 CD2 PHE A 44 -3.669 -6.431 3.686 1.00 0.00 C ATOM 610 CE1 PHE A 44 -4.285 -8.692 5.220 1.00 0.00 C ATOM 611 CE2 PHE A 44 -4.206 -7.570 3.071 1.00 0.00 C ATOM 612 CZ PHE A 44 -4.515 -8.699 3.838 1.00 0.00 C ATOM 0 H PHE A 44 -1.658 -6.280 7.864 1.00 0.00 H new ATOM 0 HA PHE A 44 -0.895 -5.720 5.011 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.353 -5.029 6.693 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.044 -4.317 5.122 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.574 -7.548 6.900 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.432 -5.559 3.095 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.521 -9.564 5.811 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -4.381 -7.576 2.005 1.00 0.00 H new ATOM 0 HZ PHE A 44 -4.931 -9.576 3.364 1.00 0.00 H new ATOM 622 N TYR A 45 -0.200 -3.323 5.470 1.00 0.00 N ATOM 623 CA TYR A 45 0.427 -2.013 5.825 1.00 0.00 C ATOM 624 C TYR A 45 -0.498 -0.871 5.412 1.00 0.00 C ATOM 625 O TYR A 45 -1.132 -0.909 4.377 1.00 0.00 O ATOM 626 CB TYR A 45 1.760 -1.874 5.090 1.00 0.00 C ATOM 627 CG TYR A 45 2.791 -2.765 5.743 1.00 0.00 C ATOM 628 CD1 TYR A 45 3.197 -2.508 7.059 1.00 0.00 C ATOM 629 CD2 TYR A 45 3.345 -3.844 5.040 1.00 0.00 C ATOM 630 CE1 TYR A 45 4.150 -3.325 7.671 1.00 0.00 C ATOM 631 CE2 TYR A 45 4.302 -4.660 5.655 1.00 0.00 C ATOM 632 CZ TYR A 45 4.703 -4.402 6.970 1.00 0.00 C ATOM 633 OH TYR A 45 5.643 -5.207 7.575 1.00 0.00 O ATOM 0 H TYR A 45 -0.163 -3.562 4.479 1.00 0.00 H new ATOM 0 HA TYR A 45 0.594 -1.973 6.901 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.640 -2.147 4.042 1.00 0.00 H new ATOM 0 HB3 TYR A 45 2.094 -0.837 5.113 1.00 0.00 H new ATOM 0 HD1 TYR A 45 2.772 -1.676 7.601 1.00 0.00 H new ATOM 0 HD2 TYR A 45 3.034 -4.045 4.026 1.00 0.00 H new ATOM 0 HE1 TYR A 45 4.460 -3.125 8.686 1.00 0.00 H new ATOM 0 HE2 TYR A 45 4.731 -5.490 5.113 1.00 0.00 H new ATOM 0 HH TYR A 45 5.923 -5.908 6.951 1.00 0.00 H new ATOM 643 N LYS A 46 -0.578 0.152 6.218 1.00 0.00 N ATOM 644 CA LYS A 46 -1.460 1.300 5.877 1.00 0.00 C ATOM 645 C LYS A 46 -0.654 2.316 5.074 1.00 0.00 C ATOM 646 O LYS A 46 0.488 2.594 5.386 1.00 0.00 O ATOM 647 CB LYS A 46 -1.949 1.950 7.168 1.00 0.00 C ATOM 648 CG LYS A 46 -2.980 3.033 6.835 1.00 0.00 C ATOM 649 CD LYS A 46 -3.396 3.773 8.114 1.00 0.00 C ATOM 650 CE LYS A 46 -4.232 2.857 9.014 1.00 0.00 C ATOM 651 NZ LYS A 46 -4.932 3.681 10.041 1.00 0.00 N ATOM 0 H LYS A 46 -0.070 0.241 7.098 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.314 0.959 5.292 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.393 1.198 7.821 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -1.109 2.386 7.709 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.560 3.738 6.117 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.854 2.582 6.365 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.510 4.110 8.651 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.970 4.663 7.856 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.958 2.305 8.417 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.591 2.120 9.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.501 3.062 10.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.230 4.188 10.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.554 4.368 9.570 1.00 0.00 H new ATOM 665 N ILE A 47 -1.235 2.872 4.040 1.00 0.00 N ATOM 666 CA ILE A 47 -0.501 3.875 3.202 1.00 0.00 C ATOM 667 C ILE A 47 -1.333 5.146 3.057 1.00 0.00 C ATOM 668 O ILE A 47 -2.544 5.131 3.158 1.00 0.00 O ATOM 669 CB ILE A 47 -0.231 3.276 1.822 1.00 0.00 C ATOM 670 CG1 ILE A 47 -1.520 2.665 1.261 1.00 0.00 C ATOM 671 CG2 ILE A 47 0.842 2.193 1.946 1.00 0.00 C ATOM 672 CD1 ILE A 47 -1.311 2.303 -0.212 1.00 0.00 C ATOM 0 H ILE A 47 -2.189 2.675 3.738 1.00 0.00 H new ATOM 0 HA ILE A 47 0.443 4.126 3.685 1.00 0.00 H new ATOM 0 HB ILE A 47 0.115 4.058 1.146 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.792 1.776 1.830 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -2.344 3.372 1.360 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.039 1.762 0.964 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.759 2.632 2.340 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.494 1.412 2.622 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -2.226 1.868 -0.613 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.059 3.201 -0.775 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.499 1.581 -0.298 1.00 0.00 H new ATOM 684 N GLU A 48 -0.680 6.251 2.827 1.00 0.00 N ATOM 685 CA GLU A 48 -1.414 7.539 2.682 1.00 0.00 C ATOM 686 C GLU A 48 -1.930 7.661 1.248 1.00 0.00 C ATOM 687 O GLU A 48 -1.173 7.890 0.325 1.00 0.00 O ATOM 688 CB GLU A 48 -0.452 8.689 2.990 1.00 0.00 C ATOM 689 CG GLU A 48 -1.204 10.022 2.977 1.00 0.00 C ATOM 690 CD GLU A 48 -2.159 10.081 4.170 1.00 0.00 C ATOM 691 OE1 GLU A 48 -2.071 9.208 5.018 1.00 0.00 O ATOM 692 OE2 GLU A 48 -2.957 11.002 4.222 1.00 0.00 O ATOM 0 H GLU A 48 0.333 6.318 2.733 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.258 7.575 3.371 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.012 8.534 3.964 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.351 8.709 2.253 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.497 10.851 3.022 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.761 10.128 2.046 1.00 0.00 H new ATOM 699 N TYR A 49 -3.215 7.503 1.056 1.00 0.00 N ATOM 700 CA TYR A 49 -3.802 7.600 -0.316 1.00 0.00 C ATOM 701 C TYR A 49 -4.629 8.882 -0.446 1.00 0.00 C ATOM 702 O TYR A 49 -5.543 9.122 0.319 1.00 0.00 O ATOM 703 CB TYR A 49 -4.704 6.390 -0.556 1.00 0.00 C ATOM 704 CG TYR A 49 -5.382 6.527 -1.898 1.00 0.00 C ATOM 705 CD1 TYR A 49 -4.639 6.371 -3.072 1.00 0.00 C ATOM 706 CD2 TYR A 49 -6.751 6.814 -1.967 1.00 0.00 C ATOM 707 CE1 TYR A 49 -5.264 6.498 -4.318 1.00 0.00 C ATOM 708 CE2 TYR A 49 -7.376 6.940 -3.213 1.00 0.00 C ATOM 709 CZ TYR A 49 -6.631 6.784 -4.388 1.00 0.00 C ATOM 710 OH TYR A 49 -7.247 6.909 -5.616 1.00 0.00 O ATOM 0 H TYR A 49 -3.889 7.309 1.797 1.00 0.00 H new ATOM 0 HA TYR A 49 -2.998 7.621 -1.052 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -4.116 5.473 -0.525 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -5.450 6.317 0.235 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -3.583 6.152 -3.018 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -7.324 6.938 -1.060 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -4.691 6.375 -5.225 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -8.432 7.157 -3.268 1.00 0.00 H new ATOM 0 HH TYR A 49 -8.198 7.107 -5.486 1.00 0.00 H new ATOM 720 N LYS A 50 -4.311 9.689 -1.427 1.00 0.00 N ATOM 721 CA LYS A 50 -5.052 10.969 -1.666 1.00 0.00 C ATOM 722 C LYS A 50 -5.526 11.590 -0.349 1.00 0.00 C ATOM 723 O LYS A 50 -4.842 12.402 0.245 1.00 0.00 O ATOM 724 CB LYS A 50 -6.265 10.689 -2.557 1.00 0.00 C ATOM 725 CG LYS A 50 -5.794 10.399 -3.984 1.00 0.00 C ATOM 726 CD LYS A 50 -7.003 10.090 -4.869 1.00 0.00 C ATOM 727 CE LYS A 50 -6.530 9.754 -6.285 1.00 0.00 C ATOM 728 NZ LYS A 50 -5.947 10.973 -6.916 1.00 0.00 N ATOM 0 H LYS A 50 -3.553 9.512 -2.087 1.00 0.00 H new ATOM 0 HA LYS A 50 -4.376 11.672 -2.153 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.827 9.840 -2.168 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.939 11.546 -2.552 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.250 11.257 -4.380 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.104 9.555 -3.986 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.565 9.253 -4.455 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -7.677 10.946 -4.893 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -5.787 8.957 -6.252 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.365 9.387 -6.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.876 10.832 -7.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -6.558 11.791 -6.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -5.000 11.147 -6.524 1.00 0.00 H new ATOM 742 N GLY A 51 -6.703 11.226 0.101 1.00 0.00 N ATOM 743 CA GLY A 51 -7.251 11.797 1.373 1.00 0.00 C ATOM 744 C GLY A 51 -7.498 10.671 2.378 1.00 0.00 C ATOM 745 O GLY A 51 -7.436 10.876 3.572 1.00 0.00 O ATOM 0 H GLY A 51 -7.313 10.552 -0.362 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -6.551 12.522 1.789 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -8.181 12.330 1.173 1.00 0.00 H new ATOM 749 N SER A 52 -7.790 9.483 1.910 1.00 0.00 N ATOM 750 CA SER A 52 -8.058 8.345 2.851 1.00 0.00 C ATOM 751 C SER A 52 -6.826 7.448 2.970 1.00 0.00 C ATOM 752 O SER A 52 -5.825 7.658 2.313 1.00 0.00 O ATOM 753 CB SER A 52 -9.232 7.521 2.326 1.00 0.00 C ATOM 754 OG SER A 52 -10.401 8.329 2.317 1.00 0.00 O ATOM 0 H SER A 52 -7.855 9.249 0.919 1.00 0.00 H new ATOM 0 HA SER A 52 -8.296 8.750 3.834 1.00 0.00 H new ATOM 0 HB2 SER A 52 -9.017 7.159 1.320 1.00 0.00 H new ATOM 0 HB3 SER A 52 -9.386 6.644 2.954 1.00 0.00 H new ATOM 0 HG SER A 52 -11.158 7.806 1.979 1.00 0.00 H new ATOM 760 N HIS A 53 -6.896 6.444 3.812 1.00 0.00 N ATOM 761 CA HIS A 53 -5.738 5.516 3.997 1.00 0.00 C ATOM 762 C HIS A 53 -6.054 4.163 3.355 1.00 0.00 C ATOM 763 O HIS A 53 -7.005 3.496 3.713 1.00 0.00 O ATOM 764 CB HIS A 53 -5.488 5.335 5.490 1.00 0.00 C ATOM 765 CG HIS A 53 -5.024 6.641 6.074 1.00 0.00 C ATOM 766 ND1 HIS A 53 -5.896 7.538 6.675 1.00 0.00 N ATOM 767 CD2 HIS A 53 -3.781 7.221 6.150 1.00 0.00 C ATOM 768 CE1 HIS A 53 -5.171 8.597 7.082 1.00 0.00 C ATOM 769 NE2 HIS A 53 -3.876 8.454 6.787 1.00 0.00 N ATOM 0 H HIS A 53 -7.713 6.227 4.383 1.00 0.00 H new ATOM 0 HA HIS A 53 -4.849 5.932 3.522 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -6.400 5.004 5.986 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.737 4.562 5.654 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -2.868 6.785 5.772 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -5.586 9.457 7.586 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -3.119 9.108 6.986 1.00 0.00 H new ATOM 777 N GLY A 54 -5.260 3.761 2.399 1.00 0.00 N ATOM 778 CA GLY A 54 -5.499 2.456 1.710 1.00 0.00 C ATOM 779 C GLY A 54 -4.718 1.346 2.414 1.00 0.00 C ATOM 780 O GLY A 54 -3.757 1.598 3.113 1.00 0.00 O ATOM 0 H GLY A 54 -4.451 4.283 2.063 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.564 2.222 1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.191 2.524 0.667 1.00 0.00 H new ATOM 784 N TYR A 55 -5.123 0.112 2.226 1.00 0.00 N ATOM 785 CA TYR A 55 -4.415 -1.039 2.872 1.00 0.00 C ATOM 786 C TYR A 55 -3.800 -1.933 1.796 1.00 0.00 C ATOM 787 O TYR A 55 -4.413 -2.221 0.787 1.00 0.00 O ATOM 788 CB TYR A 55 -5.420 -1.842 3.693 1.00 0.00 C ATOM 789 CG TYR A 55 -5.854 -1.016 4.876 1.00 0.00 C ATOM 790 CD1 TYR A 55 -6.934 -0.134 4.759 1.00 0.00 C ATOM 791 CD2 TYR A 55 -5.169 -1.130 6.090 1.00 0.00 C ATOM 792 CE1 TYR A 55 -7.329 0.636 5.860 1.00 0.00 C ATOM 793 CE2 TYR A 55 -5.564 -0.360 7.191 1.00 0.00 C ATOM 794 CZ TYR A 55 -6.644 0.521 7.075 1.00 0.00 C ATOM 795 OH TYR A 55 -7.036 1.278 8.160 1.00 0.00 O ATOM 0 H TYR A 55 -5.921 -0.149 1.647 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.623 -0.666 3.521 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.282 -2.106 3.081 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.971 -2.776 4.030 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -7.462 -0.047 3.821 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -4.336 -1.812 6.178 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -8.162 1.318 5.772 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.035 -0.446 8.129 1.00 0.00 H new ATOM 0 HH TYR A 55 -6.629 0.917 8.975 1.00 0.00 H new ATOM 805 N VAL A 56 -2.586 -2.377 2.013 1.00 0.00 N ATOM 806 CA VAL A 56 -1.906 -3.261 1.017 1.00 0.00 C ATOM 807 C VAL A 56 -1.211 -4.413 1.749 1.00 0.00 C ATOM 808 O VAL A 56 -0.594 -4.229 2.778 1.00 0.00 O ATOM 809 CB VAL A 56 -0.877 -2.446 0.235 1.00 0.00 C ATOM 810 CG1 VAL A 56 -1.608 -1.515 -0.730 1.00 0.00 C ATOM 811 CG2 VAL A 56 -0.036 -1.613 1.205 1.00 0.00 C ATOM 0 H VAL A 56 -2.034 -2.163 2.843 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.642 -3.669 0.325 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.224 -3.118 -0.322 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.880 -0.930 -1.292 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.209 -2.106 -1.421 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.257 -0.844 -0.167 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.697 -1.033 0.645 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.685 -0.937 1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 56 0.480 -2.275 1.900 1.00 0.00 H new ATOM 821 N ALA A 57 -1.323 -5.600 1.226 1.00 0.00 N ATOM 822 CA ALA A 57 -0.691 -6.779 1.883 1.00 0.00 C ATOM 823 C ALA A 57 0.839 -6.687 1.802 1.00 0.00 C ATOM 824 O ALA A 57 1.394 -6.164 0.856 1.00 0.00 O ATOM 825 CB ALA A 57 -1.160 -8.050 1.175 1.00 0.00 C ATOM 0 H ALA A 57 -1.829 -5.807 0.365 1.00 0.00 H new ATOM 0 HA ALA A 57 -0.983 -6.800 2.933 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -0.703 -8.919 1.648 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -2.245 -8.127 1.246 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -0.866 -8.012 0.126 1.00 0.00 H new ATOM 831 N LYS A 58 1.520 -7.204 2.789 1.00 0.00 N ATOM 832 CA LYS A 58 3.011 -7.165 2.780 1.00 0.00 C ATOM 833 C LYS A 58 3.533 -7.970 1.586 1.00 0.00 C ATOM 834 O LYS A 58 4.678 -7.859 1.195 1.00 0.00 O ATOM 835 CB LYS A 58 3.531 -7.777 4.086 1.00 0.00 C ATOM 836 CG LYS A 58 3.037 -9.223 4.224 1.00 0.00 C ATOM 837 CD LYS A 58 3.650 -9.851 5.482 1.00 0.00 C ATOM 838 CE LYS A 58 3.196 -9.084 6.736 1.00 0.00 C ATOM 839 NZ LYS A 58 4.211 -8.044 7.069 1.00 0.00 N ATOM 0 H LYS A 58 1.106 -7.654 3.605 1.00 0.00 H new ATOM 0 HA LYS A 58 3.357 -6.135 2.695 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.621 -7.754 4.099 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.190 -7.185 4.935 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.949 -9.243 4.287 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.316 -9.800 3.343 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.350 -10.896 5.558 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.738 -9.836 5.412 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.226 -8.619 6.561 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.074 -9.771 7.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.626 -8.249 8.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.960 -8.047 6.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 3.756 -7.109 7.091 1.00 0.00 H new ATOM 853 N GLU A 59 2.699 -8.790 1.013 1.00 0.00 N ATOM 854 CA GLU A 59 3.132 -9.619 -0.149 1.00 0.00 C ATOM 855 C GLU A 59 3.405 -8.720 -1.357 1.00 0.00 C ATOM 856 O GLU A 59 4.297 -8.974 -2.141 1.00 0.00 O ATOM 857 CB GLU A 59 2.024 -10.613 -0.491 1.00 0.00 C ATOM 858 CG GLU A 59 1.906 -11.648 0.631 1.00 0.00 C ATOM 859 CD GLU A 59 0.738 -12.591 0.336 1.00 0.00 C ATOM 860 OE1 GLU A 59 0.105 -12.416 -0.692 1.00 0.00 O ATOM 861 OE2 GLU A 59 0.497 -13.472 1.144 1.00 0.00 O ATOM 0 H GLU A 59 1.729 -8.924 1.300 1.00 0.00 H new ATOM 0 HA GLU A 59 4.045 -10.156 0.107 1.00 0.00 H new ATOM 0 HB2 GLU A 59 1.077 -10.089 -0.619 1.00 0.00 H new ATOM 0 HB3 GLU A 59 2.244 -11.109 -1.437 1.00 0.00 H new ATOM 0 HG2 GLU A 59 2.833 -12.215 0.715 1.00 0.00 H new ATOM 0 HG3 GLU A 59 1.751 -11.148 1.587 1.00 0.00 H new ATOM 868 N TYR A 60 2.642 -7.677 -1.523 1.00 0.00 N ATOM 869 CA TYR A 60 2.860 -6.773 -2.690 1.00 0.00 C ATOM 870 C TYR A 60 3.802 -5.641 -2.281 1.00 0.00 C ATOM 871 O TYR A 60 4.202 -4.833 -3.096 1.00 0.00 O ATOM 872 CB TYR A 60 1.517 -6.183 -3.120 1.00 0.00 C ATOM 873 CG TYR A 60 0.481 -7.284 -3.183 1.00 0.00 C ATOM 874 CD1 TYR A 60 0.669 -8.367 -4.049 1.00 0.00 C ATOM 875 CD2 TYR A 60 -0.664 -7.226 -2.373 1.00 0.00 C ATOM 876 CE1 TYR A 60 -0.284 -9.390 -4.108 1.00 0.00 C ATOM 877 CE2 TYR A 60 -1.616 -8.251 -2.434 1.00 0.00 C ATOM 878 CZ TYR A 60 -1.426 -9.333 -3.302 1.00 0.00 C ATOM 879 OH TYR A 60 -2.364 -10.344 -3.361 1.00 0.00 O ATOM 0 H TYR A 60 1.877 -7.410 -0.903 1.00 0.00 H new ATOM 0 HA TYR A 60 3.299 -7.333 -3.516 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.203 -5.413 -2.415 1.00 0.00 H new ATOM 0 HB3 TYR A 60 1.613 -5.703 -4.094 1.00 0.00 H new ATOM 0 HD1 TYR A 60 1.550 -8.413 -4.672 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -0.811 -6.391 -1.703 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -0.138 -10.225 -4.777 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -2.497 -8.207 -1.811 1.00 0.00 H new ATOM 0 HH TYR A 60 -3.094 -10.150 -2.737 1.00 0.00 H new ATOM 889 N ILE A 61 4.166 -5.579 -1.023 1.00 0.00 N ATOM 890 CA ILE A 61 5.093 -4.500 -0.548 1.00 0.00 C ATOM 891 C ILE A 61 6.426 -5.123 -0.151 1.00 0.00 C ATOM 892 O ILE A 61 6.488 -6.011 0.675 1.00 0.00 O ATOM 893 CB ILE A 61 4.475 -3.795 0.660 1.00 0.00 C ATOM 894 CG1 ILE A 61 3.066 -3.299 0.297 1.00 0.00 C ATOM 895 CG2 ILE A 61 5.350 -2.607 1.071 1.00 0.00 C ATOM 896 CD1 ILE A 61 3.104 -2.441 -0.977 1.00 0.00 C ATOM 0 H ILE A 61 3.860 -6.231 -0.301 1.00 0.00 H new ATOM 0 HA ILE A 61 5.253 -3.775 -1.346 1.00 0.00 H new ATOM 0 HB ILE A 61 4.410 -4.495 1.493 1.00 0.00 H new ATOM 0 HG12 ILE A 61 2.402 -4.151 0.148 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.656 -2.716 1.122 1.00 0.00 H new ATOM 0 HG21 ILE A 61 4.905 -2.108 1.932 1.00 0.00 H new ATOM 0 HG22 ILE A 61 6.347 -2.962 1.332 1.00 0.00 H new ATOM 0 HG23 ILE A 61 5.422 -1.904 0.241 1.00 0.00 H new ATOM 0 HD11 ILE A 61 2.097 -2.100 -1.216 1.00 0.00 H new ATOM 0 HD12 ILE A 61 3.750 -1.578 -0.815 1.00 0.00 H new ATOM 0 HD13 ILE A 61 3.492 -3.035 -1.804 1.00 0.00 H new ATOM 908 N LYS A 62 7.498 -4.662 -0.739 1.00 0.00 N ATOM 909 CA LYS A 62 8.842 -5.225 -0.406 1.00 0.00 C ATOM 910 C LYS A 62 9.887 -4.107 -0.376 1.00 0.00 C ATOM 911 O LYS A 62 9.623 -2.981 -0.747 1.00 0.00 O ATOM 912 CB LYS A 62 9.230 -6.270 -1.456 1.00 0.00 C ATOM 913 CG LYS A 62 9.492 -5.593 -2.806 1.00 0.00 C ATOM 914 CD LYS A 62 9.669 -6.661 -3.890 1.00 0.00 C ATOM 915 CE LYS A 62 10.945 -7.467 -3.631 1.00 0.00 C ATOM 916 NZ LYS A 62 11.322 -8.206 -4.869 1.00 0.00 N ATOM 0 H LYS A 62 7.502 -3.918 -1.437 1.00 0.00 H new ATOM 0 HA LYS A 62 8.801 -5.695 0.577 1.00 0.00 H new ATOM 0 HB2 LYS A 62 10.121 -6.808 -1.132 1.00 0.00 H new ATOM 0 HB3 LYS A 62 8.433 -7.006 -1.559 1.00 0.00 H new ATOM 0 HG2 LYS A 62 8.661 -4.935 -3.062 1.00 0.00 H new ATOM 0 HG3 LYS A 62 10.385 -4.971 -2.745 1.00 0.00 H new ATOM 0 HD2 LYS A 62 8.805 -7.326 -3.901 1.00 0.00 H new ATOM 0 HD3 LYS A 62 9.720 -6.189 -4.871 1.00 0.00 H new ATOM 0 HE2 LYS A 62 11.754 -6.801 -3.331 1.00 0.00 H new ATOM 0 HE3 LYS A 62 10.786 -8.167 -2.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 12.189 -8.754 -4.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 10.552 -8.851 -5.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 11.489 -7.529 -5.640 1.00 0.00 H new ATOM 930 N ASP A 63 11.072 -4.426 0.076 1.00 0.00 N ATOM 931 CA ASP A 63 12.169 -3.413 0.150 1.00 0.00 C ATOM 932 C ASP A 63 11.728 -2.247 1.037 1.00 0.00 C ATOM 933 O ASP A 63 11.980 -1.096 0.743 1.00 0.00 O ATOM 934 CB ASP A 63 12.530 -2.915 -1.259 1.00 0.00 C ATOM 935 CG ASP A 63 13.233 -4.038 -2.027 1.00 0.00 C ATOM 936 OD1 ASP A 63 13.649 -4.992 -1.392 1.00 0.00 O ATOM 937 OD2 ASP A 63 13.340 -3.927 -3.239 1.00 0.00 O ATOM 0 H ASP A 63 11.330 -5.358 0.401 1.00 0.00 H new ATOM 0 HA ASP A 63 13.056 -3.873 0.585 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.630 -2.604 -1.789 1.00 0.00 H new ATOM 0 HB3 ASP A 63 13.179 -2.042 -1.194 1.00 0.00 H new ATOM 942 N ILE A 64 11.069 -2.540 2.125 1.00 0.00 N ATOM 943 CA ILE A 64 10.606 -1.453 3.038 1.00 0.00 C ATOM 944 C ILE A 64 11.784 -0.912 3.848 1.00 0.00 C ATOM 945 O ILE A 64 12.531 -1.659 4.448 1.00 0.00 O ATOM 946 CB ILE A 64 9.546 -2.013 3.989 1.00 0.00 C ATOM 947 CG1 ILE A 64 8.314 -2.426 3.179 1.00 0.00 C ATOM 948 CG2 ILE A 64 9.151 -0.943 5.009 1.00 0.00 C ATOM 949 CD1 ILE A 64 7.355 -3.224 4.065 1.00 0.00 C ATOM 0 H ILE A 64 10.830 -3.486 2.422 1.00 0.00 H new ATOM 0 HA ILE A 64 10.181 -0.642 2.446 1.00 0.00 H new ATOM 0 HB ILE A 64 9.949 -2.878 4.515 1.00 0.00 H new ATOM 0 HG12 ILE A 64 7.811 -1.541 2.788 1.00 0.00 H new ATOM 0 HG13 ILE A 64 8.616 -3.027 2.321 1.00 0.00 H new ATOM 0 HG21 ILE A 64 8.396 -1.345 5.684 1.00 0.00 H new ATOM 0 HG22 ILE A 64 10.029 -0.645 5.582 1.00 0.00 H new ATOM 0 HG23 ILE A 64 8.746 -0.075 4.488 1.00 0.00 H new ATOM 0 HD11 ILE A 64 6.480 -3.515 3.484 1.00 0.00 H new ATOM 0 HD12 ILE A 64 7.859 -4.117 4.435 1.00 0.00 H new ATOM 0 HD13 ILE A 64 7.042 -2.609 4.909 1.00 0.00 H new