USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 233 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 1 GLY N :NH3+ -155:sc= 0 (180deg=-0.686) USER MOD Set 1.2: A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -15:sc= 1.28 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 7 THR OG1 : rot -16:sc= 1 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0078 USER MOD Single : A 25 MET CE :methyl -165:sc=-0.000781 (180deg=-0.632) USER MOD Single : A 27 SER OG : rot 119:sc= 1.31 USER MOD Single : A 29 GLN : amide:sc= 0.343 X(o=0.34,f=-0.0076) USER MOD Single : A 32 THR OG1 : rot -8:sc= 0.937 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 176:sc= 0.762 (180deg=0.747) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.551 10.393 -0.800 1.00 0.00 N ATOM 2 CA GLY A 1 -10.932 10.374 -1.333 1.00 0.00 C ATOM 3 C GLY A 1 -11.414 8.985 -1.753 1.00 0.00 C ATOM 4 O GLY A 1 -12.124 8.322 -0.994 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.434 11.210 -0.168 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.371 9.516 -0.270 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.876 10.466 -1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.609 10.769 -0.576 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.989 11.043 -2.192 1.00 0.00 H new ATOM 9 N SER A 2 -11.043 8.564 -2.965 1.00 0.00 N ATOM 10 CA SER A 2 -11.452 7.253 -3.522 1.00 0.00 C ATOM 11 C SER A 2 -10.586 6.075 -3.007 1.00 0.00 C ATOM 12 O SER A 2 -9.393 5.983 -3.310 1.00 0.00 O ATOM 13 CB SER A 2 -11.451 7.352 -5.075 1.00 0.00 C ATOM 14 OG SER A 2 -10.154 7.430 -5.671 1.00 0.00 O ATOM 0 H SER A 2 -10.454 9.112 -3.592 1.00 0.00 H new ATOM 0 HA SER A 2 -12.459 7.026 -3.172 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.970 6.483 -5.480 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.024 8.231 -5.369 1.00 0.00 H new ATOM 0 HG SER A 2 -9.490 7.640 -4.982 1.00 0.00 H new ATOM 20 N THR A 3 -11.182 5.164 -2.227 1.00 0.00 N ATOM 21 CA THR A 3 -10.456 3.979 -1.693 1.00 0.00 C ATOM 22 C THR A 3 -10.465 2.829 -2.741 1.00 0.00 C ATOM 23 O THR A 3 -11.530 2.355 -3.148 1.00 0.00 O ATOM 24 CB THR A 3 -11.073 3.550 -0.332 1.00 0.00 C ATOM 25 OG1 THR A 3 -11.158 4.656 0.560 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.233 2.509 0.401 1.00 0.00 C ATOM 0 H THR A 3 -12.161 5.214 -1.946 1.00 0.00 H new ATOM 0 HA THR A 3 -9.413 4.236 -1.509 1.00 0.00 H new ATOM 0 HB THR A 3 -12.051 3.142 -0.587 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.551 4.362 1.409 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.716 2.250 1.343 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.140 1.616 -0.217 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.242 2.916 0.601 1.00 0.00 H new ATOM 34 N GLY A 4 -9.269 2.408 -3.170 1.00 0.00 N ATOM 35 CA GLY A 4 -9.112 1.420 -4.258 1.00 0.00 C ATOM 36 C GLY A 4 -8.781 -0.004 -3.775 1.00 0.00 C ATOM 37 O GLY A 4 -7.598 -0.227 -3.508 1.00 0.00 O ATOM 0 H GLY A 4 -8.386 2.736 -2.780 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.032 1.389 -4.841 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.321 1.757 -4.928 1.00 0.00 H new ATOM 41 N PRO A 5 -9.721 -0.984 -3.674 1.00 0.00 N ATOM 42 CA PRO A 5 -9.400 -2.366 -3.194 1.00 0.00 C ATOM 43 C PRO A 5 -8.755 -3.288 -4.265 1.00 0.00 C ATOM 44 O PRO A 5 -9.364 -3.599 -5.292 1.00 0.00 O ATOM 45 CB PRO A 5 -10.797 -2.882 -2.739 1.00 0.00 C ATOM 46 CG PRO A 5 -11.799 -2.152 -3.661 1.00 0.00 C ATOM 47 CD PRO A 5 -11.179 -0.755 -3.816 1.00 0.00 C ATOM 0 HA PRO A 5 -8.641 -2.364 -2.412 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.875 -3.964 -2.846 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -10.983 -2.652 -1.690 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.902 -2.656 -4.622 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.794 -2.104 -3.217 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.421 -0.318 -4.785 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.550 -0.068 -3.055 1.00 0.00 H new ATOM 55 N GLN A 6 -7.530 -3.756 -3.986 1.00 0.00 N ATOM 56 CA GLN A 6 -6.809 -4.705 -4.887 1.00 0.00 C ATOM 57 C GLN A 6 -7.101 -6.201 -4.483 1.00 0.00 C ATOM 58 O GLN A 6 -8.224 -6.536 -4.095 1.00 0.00 O ATOM 59 CB GLN A 6 -5.310 -4.310 -4.902 1.00 0.00 C ATOM 60 CG GLN A 6 -4.996 -2.888 -5.418 1.00 0.00 C ATOM 61 CD GLN A 6 -3.508 -2.545 -5.443 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.624 -3.290 -5.029 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.176 -1.376 -5.933 1.00 0.00 N ATOM 0 H GLN A 6 -7.007 -3.501 -3.148 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.170 -4.634 -5.913 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.919 -4.403 -3.889 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.770 -5.028 -5.520 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.399 -2.782 -6.425 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.514 -2.163 -4.790 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.898 -0.745 -6.281 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.196 -1.097 -5.966 1.00 0.00 H new ATOM 72 N THR A 7 -6.151 -7.141 -4.616 1.00 0.00 N ATOM 73 CA THR A 7 -6.314 -8.540 -4.101 1.00 0.00 C ATOM 74 C THR A 7 -4.918 -9.086 -3.661 1.00 0.00 C ATOM 75 O THR A 7 -4.336 -9.962 -4.305 1.00 0.00 O ATOM 76 CB THR A 7 -7.047 -9.415 -5.153 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.294 -8.820 -5.510 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.402 -10.810 -4.652 1.00 0.00 C ATOM 0 H THR A 7 -5.256 -6.972 -5.074 1.00 0.00 H new ATOM 0 HA THR A 7 -6.949 -8.564 -3.215 1.00 0.00 H new ATOM 0 HB THR A 7 -6.348 -9.487 -5.986 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.534 -8.141 -4.846 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.912 -11.362 -5.442 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.491 -11.338 -4.370 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.058 -10.729 -3.785 1.00 0.00 H new ATOM 86 N THR A 8 -4.362 -8.512 -2.577 1.00 0.00 N ATOM 87 CA THR A 8 -2.934 -8.728 -2.202 1.00 0.00 C ATOM 88 C THR A 8 -2.664 -8.371 -0.704 1.00 0.00 C ATOM 89 O THR A 8 -2.966 -7.267 -0.239 1.00 0.00 O ATOM 90 CB THR A 8 -1.963 -8.026 -3.202 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.612 -8.210 -2.791 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.173 -6.539 -3.453 1.00 0.00 C ATOM 0 H THR A 8 -4.870 -7.896 -1.942 1.00 0.00 H new ATOM 0 HA THR A 8 -2.724 -9.794 -2.288 1.00 0.00 H new ATOM 0 HB THR A 8 -2.196 -8.517 -4.147 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.013 -7.766 -3.427 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.430 -6.182 -4.167 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.172 -6.376 -3.857 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.067 -5.993 -2.515 1.00 0.00 H new ATOM 100 N CYS A 9 -2.066 -9.322 0.037 1.00 0.00 N ATOM 101 CA CYS A 9 -1.656 -9.132 1.446 1.00 0.00 C ATOM 102 C CYS A 9 -0.350 -8.318 1.666 1.00 0.00 C ATOM 103 O CYS A 9 -0.410 -7.227 2.245 1.00 0.00 O ATOM 104 CB CYS A 9 -1.640 -10.520 2.126 1.00 0.00 C ATOM 105 SG CYS A 9 -3.307 -10.882 2.713 1.00 0.00 S ATOM 0 H CYS A 9 -1.851 -10.251 -0.325 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.393 -8.486 1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.311 -11.284 1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.935 -10.528 2.957 1.00 0.00 H new ATOM 110 N GLN A 10 0.812 -8.831 1.228 1.00 0.00 N ATOM 111 CA GLN A 10 2.118 -8.127 1.383 1.00 0.00 C ATOM 112 C GLN A 10 2.394 -7.072 0.268 1.00 0.00 C ATOM 113 O GLN A 10 3.295 -7.208 -0.564 1.00 0.00 O ATOM 114 CB GLN A 10 3.241 -9.173 1.598 1.00 0.00 C ATOM 115 CG GLN A 10 3.506 -10.190 0.470 1.00 0.00 C ATOM 116 CD GLN A 10 4.692 -11.103 0.760 1.00 0.00 C ATOM 117 OE1 GLN A 10 5.839 -10.788 0.465 1.00 0.00 O ATOM 118 NE2 GLN A 10 4.471 -12.261 1.335 1.00 0.00 N ATOM 0 H GLN A 10 0.884 -9.735 0.760 1.00 0.00 H new ATOM 0 HA GLN A 10 2.084 -7.507 2.279 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.169 -8.633 1.786 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.008 -9.732 2.504 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.614 -10.798 0.319 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.687 -9.653 -0.461 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.520 -12.533 1.585 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.250 -12.889 1.532 1.00 0.00 H new ATOM 127 N ALA A 11 1.596 -5.994 0.271 1.00 0.00 N ATOM 128 CA ALA A 11 1.537 -5.049 -0.869 1.00 0.00 C ATOM 129 C ALA A 11 2.371 -3.765 -0.643 1.00 0.00 C ATOM 130 O ALA A 11 1.842 -2.670 -0.419 1.00 0.00 O ATOM 131 CB ALA A 11 0.043 -4.798 -1.101 1.00 0.00 C ATOM 0 H ALA A 11 0.981 -5.749 1.047 1.00 0.00 H new ATOM 0 HA ALA A 11 2.001 -5.465 -1.763 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.085 -4.105 -1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.452 -5.740 -1.334 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.398 -4.370 -0.201 1.00 0.00 H new ATOM 137 N ALA A 12 3.699 -3.907 -0.775 1.00 0.00 N ATOM 138 CA ALA A 12 4.651 -2.786 -0.591 1.00 0.00 C ATOM 139 C ALA A 12 4.545 -1.623 -1.618 1.00 0.00 C ATOM 140 O ALA A 12 4.573 -0.466 -1.206 1.00 0.00 O ATOM 141 CB ALA A 12 6.061 -3.393 -0.552 1.00 0.00 C ATOM 0 H ALA A 12 4.147 -4.793 -1.010 1.00 0.00 H new ATOM 0 HA ALA A 12 4.395 -2.288 0.344 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.795 -2.599 -0.417 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.131 -4.097 0.277 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.258 -3.915 -1.488 1.00 0.00 H new ATOM 147 N MET A 13 4.376 -1.916 -2.915 1.00 0.00 N ATOM 148 CA MET A 13 4.147 -0.883 -3.959 1.00 0.00 C ATOM 149 C MET A 13 2.779 -0.115 -3.844 1.00 0.00 C ATOM 150 O MET A 13 2.758 1.110 -3.984 1.00 0.00 O ATOM 151 CB MET A 13 4.274 -1.518 -5.369 1.00 0.00 C ATOM 152 CG MET A 13 5.633 -2.151 -5.700 1.00 0.00 C ATOM 153 SD MET A 13 5.770 -3.797 -4.981 1.00 0.00 S ATOM 154 CE MET A 13 7.465 -4.191 -5.444 1.00 0.00 C ATOM 0 H MET A 13 4.392 -2.869 -3.278 1.00 0.00 H new ATOM 0 HA MET A 13 4.920 -0.132 -3.796 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.504 -2.283 -5.472 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.062 -0.750 -6.113 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.757 -2.211 -6.781 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.435 -1.517 -5.322 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.721 -5.185 -5.076 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.560 -4.170 -6.530 1.00 0.00 H new ATOM 0 HE3 MET A 13 8.142 -3.457 -5.007 1.00 0.00 H new ATOM 164 N CYS A 14 1.682 -0.834 -3.545 1.00 0.00 N ATOM 165 CA CYS A 14 0.379 -0.229 -3.166 1.00 0.00 C ATOM 166 C CYS A 14 0.427 0.730 -1.937 1.00 0.00 C ATOM 167 O CYS A 14 0.013 1.885 -2.046 1.00 0.00 O ATOM 168 CB CYS A 14 -0.549 -1.435 -2.914 1.00 0.00 C ATOM 169 SG CYS A 14 -2.209 -0.937 -2.445 1.00 0.00 S ATOM 0 H CYS A 14 1.668 -1.854 -3.558 1.00 0.00 H new ATOM 0 HA CYS A 14 0.029 0.428 -3.962 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.597 -2.047 -3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.124 -2.059 -2.127 1.00 0.00 H new ATOM 174 N GLU A 15 0.967 0.255 -0.807 1.00 0.00 N ATOM 175 CA GLU A 15 1.137 1.066 0.422 1.00 0.00 C ATOM 176 C GLU A 15 2.214 2.197 0.342 1.00 0.00 C ATOM 177 O GLU A 15 1.970 3.273 0.891 1.00 0.00 O ATOM 178 CB GLU A 15 1.415 0.105 1.606 1.00 0.00 C ATOM 179 CG GLU A 15 0.205 -0.782 1.982 1.00 0.00 C ATOM 180 CD GLU A 15 0.506 -1.764 3.105 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.515 -2.461 3.160 1.00 0.00 O ATOM 182 OE2 GLU A 15 -0.490 -1.812 4.033 1.00 0.00 O ATOM 0 H GLU A 15 1.301 -0.704 -0.712 1.00 0.00 H new ATOM 0 HA GLU A 15 0.206 1.614 0.566 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.259 -0.536 1.352 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.710 0.691 2.477 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.626 -0.143 2.280 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.119 -1.336 1.101 1.00 0.00 H new ATOM 190 N ALA A 16 3.350 2.000 -0.351 1.00 0.00 N ATOM 191 CA ALA A 16 4.318 3.091 -0.637 1.00 0.00 C ATOM 192 C ALA A 16 3.794 4.248 -1.540 1.00 0.00 C ATOM 193 O ALA A 16 4.030 5.409 -1.204 1.00 0.00 O ATOM 194 CB ALA A 16 5.587 2.460 -1.226 1.00 0.00 C ATOM 0 H ALA A 16 3.627 1.093 -0.728 1.00 0.00 H new ATOM 0 HA ALA A 16 4.516 3.587 0.313 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.314 3.242 -1.445 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.012 1.760 -0.507 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.337 1.930 -2.145 1.00 0.00 H new ATOM 200 N GLY A 17 3.046 3.951 -2.621 1.00 0.00 N ATOM 201 CA GLY A 17 2.237 4.975 -3.331 1.00 0.00 C ATOM 202 C GLY A 17 1.155 5.707 -2.508 1.00 0.00 C ATOM 203 O GLY A 17 1.062 6.934 -2.587 1.00 0.00 O ATOM 0 H GLY A 17 2.982 3.016 -3.024 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.918 5.723 -3.737 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.750 4.494 -4.179 1.00 0.00 H new ATOM 207 N CYS A 18 0.376 4.975 -1.698 1.00 0.00 N ATOM 208 CA CYS A 18 -0.552 5.579 -0.718 1.00 0.00 C ATOM 209 C CYS A 18 0.078 6.443 0.420 1.00 0.00 C ATOM 210 O CYS A 18 -0.496 7.480 0.756 1.00 0.00 O ATOM 211 CB CYS A 18 -1.445 4.452 -0.172 1.00 0.00 C ATOM 212 SG CYS A 18 -3.148 4.858 -0.563 1.00 0.00 S ATOM 0 H CYS A 18 0.368 3.955 -1.700 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.128 6.331 -1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.169 3.497 -0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.315 4.350 0.905 1.00 0.00 H new ATOM 217 N LYS A 19 1.238 6.061 0.978 1.00 0.00 N ATOM 218 CA LYS A 19 2.047 6.941 1.860 1.00 0.00 C ATOM 219 C LYS A 19 2.796 8.116 1.156 1.00 0.00 C ATOM 220 O LYS A 19 2.908 9.182 1.762 1.00 0.00 O ATOM 221 CB LYS A 19 3.003 6.006 2.635 1.00 0.00 C ATOM 222 CG LYS A 19 3.786 6.628 3.805 1.00 0.00 C ATOM 223 CD LYS A 19 2.869 7.136 4.928 1.00 0.00 C ATOM 224 CE LYS A 19 3.662 7.639 6.136 1.00 0.00 C ATOM 225 NZ LYS A 19 2.740 8.134 7.176 1.00 0.00 N ATOM 0 H LYS A 19 1.647 5.138 0.836 1.00 0.00 H new ATOM 0 HA LYS A 19 1.372 7.483 2.522 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.420 5.170 3.023 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.722 5.593 1.927 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.474 5.887 4.211 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.391 7.455 3.433 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.241 7.941 4.546 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.202 6.333 5.242 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.278 6.834 6.538 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.339 8.436 5.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.288 8.473 7.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.171 8.915 6.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.111 7.363 7.478 1.00 0.00 H new ATOM 238 N GLY A 20 3.253 7.957 -0.101 1.00 0.00 N ATOM 239 CA GLY A 20 3.642 9.101 -0.968 1.00 0.00 C ATOM 240 C GLY A 20 2.579 10.195 -1.223 1.00 0.00 C ATOM 241 O GLY A 20 2.896 11.380 -1.124 1.00 0.00 O ATOM 0 H GLY A 20 3.364 7.046 -0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.516 9.578 -0.524 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.952 8.702 -1.933 1.00 0.00 H new ATOM 245 N LEU A 21 1.325 9.803 -1.487 1.00 0.00 N ATOM 246 CA LEU A 21 0.148 10.694 -1.307 1.00 0.00 C ATOM 247 C LEU A 21 -0.100 11.169 0.182 1.00 0.00 C ATOM 248 O LEU A 21 -0.338 12.357 0.400 1.00 0.00 O ATOM 249 CB LEU A 21 -1.105 9.949 -1.838 1.00 0.00 C ATOM 250 CG LEU A 21 -1.170 9.686 -3.359 1.00 0.00 C ATOM 251 CD1 LEU A 21 -2.329 8.715 -3.651 1.00 0.00 C ATOM 252 CD2 LEU A 21 -1.369 10.971 -4.168 1.00 0.00 C ATOM 0 H LEU A 21 1.089 8.871 -1.828 1.00 0.00 H new ATOM 0 HA LEU A 21 0.351 11.607 -1.867 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.172 8.990 -1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.987 10.524 -1.555 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.215 9.256 -3.662 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.382 8.524 -4.723 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.159 7.777 -3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.267 9.156 -3.314 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.408 10.730 -5.230 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.303 11.448 -3.870 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.538 11.651 -3.980 1.00 0.00 H new ATOM 264 N GLY A 22 -0.039 10.253 1.159 1.00 0.00 N ATOM 265 CA GLY A 22 -0.046 10.583 2.603 1.00 0.00 C ATOM 266 C GLY A 22 -1.356 10.358 3.376 1.00 0.00 C ATOM 267 O GLY A 22 -1.675 11.174 4.241 1.00 0.00 O ATOM 0 H GLY A 22 0.017 9.251 0.974 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.735 9.996 3.086 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.232 11.632 2.710 1.00 0.00 H new ATOM 271 N LYS A 23 -2.106 9.281 3.071 1.00 0.00 N ATOM 272 CA LYS A 23 -3.534 9.172 3.493 1.00 0.00 C ATOM 273 C LYS A 23 -3.772 7.916 4.370 1.00 0.00 C ATOM 274 O LYS A 23 -3.799 8.064 5.594 1.00 0.00 O ATOM 275 CB LYS A 23 -4.431 9.272 2.230 1.00 0.00 C ATOM 276 CG LYS A 23 -4.394 10.669 1.572 1.00 0.00 C ATOM 277 CD LYS A 23 -4.475 10.639 0.045 1.00 0.00 C ATOM 278 CE LYS A 23 -5.862 10.815 -0.571 1.00 0.00 C ATOM 279 NZ LYS A 23 -6.363 12.199 -0.432 1.00 0.00 N ATOM 0 H LYS A 23 -1.762 8.480 2.542 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.811 10.000 4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.110 8.526 1.503 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.459 9.031 2.501 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.222 11.263 1.958 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.474 11.174 1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.827 11.423 -0.346 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.068 9.688 -0.299 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.825 10.548 -1.627 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.560 10.128 -0.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.306 12.272 -0.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.424 12.447 0.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.712 12.854 -0.911 1.00 0.00 H new ATOM 292 N SER A 24 -3.955 6.703 3.802 1.00 0.00 N ATOM 293 CA SER A 24 -4.104 5.467 4.614 1.00 0.00 C ATOM 294 C SER A 24 -3.752 4.183 3.804 1.00 0.00 C ATOM 295 O SER A 24 -4.078 4.043 2.619 1.00 0.00 O ATOM 296 CB SER A 24 -5.502 5.356 5.276 1.00 0.00 C ATOM 297 OG SER A 24 -6.565 5.201 4.343 1.00 0.00 O ATOM 0 H SER A 24 -4.003 6.550 2.795 1.00 0.00 H new ATOM 0 HA SER A 24 -3.377 5.548 5.422 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.504 4.508 5.960 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.683 6.249 5.875 1.00 0.00 H new ATOM 0 HG SER A 24 -7.416 5.136 4.825 1.00 0.00 H new ATOM 303 N MET A 25 -3.073 3.260 4.493 1.00 0.00 N ATOM 304 CA MET A 25 -2.471 2.052 3.889 1.00 0.00 C ATOM 305 C MET A 25 -3.122 0.781 4.527 1.00 0.00 C ATOM 306 O MET A 25 -2.849 0.444 5.684 1.00 0.00 O ATOM 307 CB MET A 25 -0.960 2.070 4.240 1.00 0.00 C ATOM 308 CG MET A 25 -0.114 3.170 3.600 1.00 0.00 C ATOM 309 SD MET A 25 1.616 2.943 4.075 1.00 0.00 S ATOM 310 CE MET A 25 1.614 3.492 5.794 1.00 0.00 C ATOM 0 H MET A 25 -2.920 3.326 5.499 1.00 0.00 H new ATOM 0 HA MET A 25 -2.627 2.036 2.810 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.864 2.155 5.322 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.535 1.107 3.957 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.213 3.136 2.515 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.466 4.150 3.922 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.639 3.658 6.124 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.050 4.421 5.879 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.151 2.729 6.419 1.00 0.00 H new ATOM 320 N GLU A 26 -3.986 0.097 3.772 1.00 0.00 N ATOM 321 CA GLU A 26 -4.773 -1.049 4.309 1.00 0.00 C ATOM 322 C GLU A 26 -4.591 -2.329 3.433 1.00 0.00 C ATOM 323 O GLU A 26 -5.512 -2.752 2.724 1.00 0.00 O ATOM 324 CB GLU A 26 -6.260 -0.619 4.421 1.00 0.00 C ATOM 325 CG GLU A 26 -6.583 0.324 5.594 1.00 0.00 C ATOM 326 CD GLU A 26 -8.056 0.720 5.620 1.00 0.00 C ATOM 327 OE1 GLU A 26 -8.982 -0.086 5.683 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.232 2.070 5.569 1.00 0.00 O ATOM 0 H GLU A 26 -4.168 0.305 2.790 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.407 -1.314 5.301 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.551 -0.130 3.492 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.874 -1.514 4.516 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.322 -0.163 6.533 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.968 1.221 5.518 1.00 0.00 H new ATOM 336 N SER A 27 -3.414 -2.975 3.530 1.00 0.00 N ATOM 337 CA SER A 27 -3.180 -4.307 2.914 1.00 0.00 C ATOM 338 C SER A 27 -3.465 -5.507 3.848 1.00 0.00 C ATOM 339 O SER A 27 -3.347 -5.431 5.073 1.00 0.00 O ATOM 340 CB SER A 27 -1.805 -4.392 2.215 1.00 0.00 C ATOM 341 OG SER A 27 -0.731 -4.755 3.082 1.00 0.00 O ATOM 0 H SER A 27 -2.606 -2.601 4.028 1.00 0.00 H new ATOM 0 HA SER A 27 -3.936 -4.398 2.134 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.866 -5.119 1.405 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.580 -3.427 1.761 1.00 0.00 H new ATOM 0 HG SER A 27 -0.332 -5.596 2.774 1.00 0.00 H new ATOM 347 N CYS A 28 -3.881 -6.619 3.219 1.00 0.00 N ATOM 348 CA CYS A 28 -4.393 -7.832 3.911 1.00 0.00 C ATOM 349 C CYS A 28 -5.722 -7.704 4.728 1.00 0.00 C ATOM 350 O CYS A 28 -6.051 -8.592 5.517 1.00 0.00 O ATOM 351 CB CYS A 28 -3.244 -8.512 4.669 1.00 0.00 C ATOM 352 SG CYS A 28 -3.410 -10.302 4.629 1.00 0.00 S ATOM 0 H CYS A 28 -3.874 -6.710 2.203 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.745 -8.489 3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.291 -8.222 4.226 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.233 -8.168 5.703 1.00 0.00 H new ATOM 357 N GLN A 29 -6.519 -6.658 4.457 1.00 0.00 N ATOM 358 CA GLN A 29 -7.830 -6.407 5.122 1.00 0.00 C ATOM 359 C GLN A 29 -8.913 -7.512 4.894 1.00 0.00 C ATOM 360 O GLN A 29 -9.599 -7.907 5.837 1.00 0.00 O ATOM 361 CB GLN A 29 -8.271 -4.992 4.661 1.00 0.00 C ATOM 362 CG GLN A 29 -9.430 -4.348 5.450 1.00 0.00 C ATOM 363 CD GLN A 29 -9.101 -3.964 6.886 1.00 0.00 C ATOM 364 OE1 GLN A 29 -9.113 -4.788 7.793 1.00 0.00 O ATOM 365 NE2 GLN A 29 -8.802 -2.718 7.166 1.00 0.00 N ATOM 0 H GLN A 29 -6.278 -5.949 3.764 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.711 -6.452 6.205 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.408 -4.329 4.718 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.561 -5.049 3.612 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.759 -3.455 4.918 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.271 -5.041 5.460 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.787 -2.018 6.424 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.585 -2.449 8.126 1.00 0.00 H new ATOM 374 N GLY A 30 -8.995 -8.039 3.664 1.00 0.00 N ATOM 375 CA GLY A 30 -9.535 -9.401 3.429 1.00 0.00 C ATOM 376 C GLY A 30 -8.901 -10.056 2.192 1.00 0.00 C ATOM 377 O GLY A 30 -9.596 -10.280 1.201 1.00 0.00 O ATOM 0 H GLY A 30 -8.699 -7.553 2.817 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.350 -10.022 4.305 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.616 -9.347 3.299 1.00 0.00 H new ATOM 381 N ASP A 31 -7.569 -10.287 2.227 1.00 0.00 N ATOM 382 CA ASP A 31 -6.733 -10.486 0.998 1.00 0.00 C ATOM 383 C ASP A 31 -6.944 -9.358 -0.074 1.00 0.00 C ATOM 384 O ASP A 31 -7.599 -9.559 -1.099 1.00 0.00 O ATOM 385 CB ASP A 31 -6.879 -11.909 0.412 1.00 0.00 C ATOM 386 CG ASP A 31 -6.302 -13.008 1.290 1.00 0.00 C ATOM 387 OD1 ASP A 31 -5.103 -13.139 1.514 1.00 0.00 O ATOM 388 OD2 ASP A 31 -7.262 -13.827 1.802 1.00 0.00 O ATOM 0 H ASP A 31 -7.037 -10.342 3.095 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.695 -10.394 1.318 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.936 -12.113 0.242 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.388 -11.941 -0.561 1.00 0.00 H new ATOM 394 N THR A 32 -6.516 -8.130 0.247 1.00 0.00 N ATOM 395 CA THR A 32 -6.979 -6.892 -0.450 1.00 0.00 C ATOM 396 C THR A 32 -6.073 -5.717 0.022 1.00 0.00 C ATOM 397 O THR A 32 -5.926 -5.494 1.228 1.00 0.00 O ATOM 398 CB THR A 32 -8.485 -6.598 -0.151 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.315 -7.638 -0.660 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.031 -5.329 -0.789 1.00 0.00 C ATOM 0 H THR A 32 -5.842 -7.952 0.992 1.00 0.00 H new ATOM 0 HA THR A 32 -6.899 -7.020 -1.529 1.00 0.00 H new ATOM 0 HB THR A 32 -8.510 -6.504 0.935 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.777 -8.248 -1.206 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.082 -5.212 -0.524 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.467 -4.469 -0.428 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.935 -5.396 -1.873 1.00 0.00 H new ATOM 408 N CYS A 33 -5.529 -4.946 -0.935 1.00 0.00 N ATOM 409 CA CYS A 33 -4.899 -3.641 -0.632 1.00 0.00 C ATOM 410 C CYS A 33 -5.867 -2.484 -0.954 1.00 0.00 C ATOM 411 O CYS A 33 -6.026 -2.087 -2.109 1.00 0.00 O ATOM 412 CB CYS A 33 -3.540 -3.527 -1.332 1.00 0.00 C ATOM 413 SG CYS A 33 -2.742 -1.989 -0.826 1.00 0.00 S ATOM 0 H CYS A 33 -5.511 -5.199 -1.923 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.694 -3.571 0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.911 -4.379 -1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.672 -3.544 -2.414 1.00 0.00 H new ATOM 418 N LYS A 34 -6.498 -1.957 0.100 1.00 0.00 N ATOM 419 CA LYS A 34 -7.277 -0.700 0.036 1.00 0.00 C ATOM 420 C LYS A 34 -6.326 0.526 0.181 1.00 0.00 C ATOM 421 O LYS A 34 -5.903 0.889 1.284 1.00 0.00 O ATOM 422 CB LYS A 34 -8.347 -0.717 1.160 1.00 0.00 C ATOM 423 CG LYS A 34 -9.629 -1.468 0.767 1.00 0.00 C ATOM 424 CD LYS A 34 -10.548 -1.777 1.956 1.00 0.00 C ATOM 425 CE LYS A 34 -11.218 -0.554 2.586 1.00 0.00 C ATOM 426 NZ LYS A 34 -12.069 -0.984 3.712 1.00 0.00 N ATOM 0 H LYS A 34 -6.488 -2.385 1.026 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.778 -0.618 -0.928 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.921 -1.180 2.050 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.602 0.309 1.425 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.179 -0.874 0.038 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.357 -2.402 0.276 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.323 -2.469 1.627 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -9.967 -2.290 2.722 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -10.461 0.148 2.936 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.818 -0.031 1.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.524 -0.153 4.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -12.799 -1.638 3.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -11.484 -1.464 4.425 1.00 0.00 H new ATOM 439 N CYS A 35 -6.005 1.156 -0.954 1.00 0.00 N ATOM 440 CA CYS A 35 -5.279 2.444 -0.964 1.00 0.00 C ATOM 441 C CYS A 35 -6.275 3.631 -1.034 1.00 0.00 C ATOM 442 O CYS A 35 -7.023 3.776 -2.006 1.00 0.00 O ATOM 443 CB CYS A 35 -4.304 2.440 -2.156 1.00 0.00 C ATOM 444 SG CYS A 35 -3.575 4.081 -2.359 1.00 0.00 S ATOM 0 H CYS A 35 -6.234 0.800 -1.882 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.711 2.567 -0.042 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.519 1.701 -1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.830 2.151 -3.066 1.00 0.00 H new ATOM 449 N LYS A 36 -6.247 4.505 -0.020 1.00 0.00 N ATOM 450 CA LYS A 36 -7.040 5.765 -0.024 1.00 0.00 C ATOM 451 C LYS A 36 -6.396 6.845 -0.939 1.00 0.00 C ATOM 452 O LYS A 36 -5.342 7.400 -0.619 1.00 0.00 O ATOM 453 CB LYS A 36 -7.145 6.158 1.460 1.00 0.00 C ATOM 454 CG LYS A 36 -7.972 7.400 1.815 1.00 0.00 C ATOM 455 CD LYS A 36 -9.480 7.216 1.604 1.00 0.00 C ATOM 456 CE LYS A 36 -10.300 8.356 2.219 1.00 0.00 C ATOM 457 NZ LYS A 36 -11.731 8.130 1.934 1.00 0.00 N ATOM 0 H LYS A 36 -5.685 4.372 0.821 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.035 5.648 -0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.565 5.310 2.002 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.134 6.310 1.839 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.789 7.662 2.857 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.629 8.239 1.210 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.690 7.156 0.536 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.793 6.269 2.044 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.133 8.401 3.295 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.981 9.313 1.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -12.299 8.863 2.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.892 8.175 0.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -12.012 7.193 2.288 1.00 0.00 H new ATOM 470 N ALA A 37 -7.037 7.103 -2.087 1.00 0.00 N ATOM 471 CA ALA A 37 -6.502 7.986 -3.141 1.00 0.00 C ATOM 472 C ALA A 37 -7.592 9.000 -3.519 1.00 0.00 C ATOM 473 O ALA A 37 -8.434 8.842 -4.409 1.00 0.00 O ATOM 474 CB ALA A 37 -6.063 7.107 -4.315 1.00 0.00 C ATOM 0 H ALA A 37 -7.948 6.704 -2.315 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.632 8.554 -2.810 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.663 7.736 -5.110 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.294 6.411 -3.981 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.920 6.548 -4.691 1.00 0.00 H new TER 480 ALA A 37