USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 235 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 32 TYR OH : rot -102:sc= 0.52 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.889 K(o=-0.37,f=-9.6!) USER MOD Set 2.1: A 24 THR OG1 : rot 88:sc= 0.44 USER MOD Set 2.2: A 26 GLN : amide:sc= -12.6! C(o=-12!,f=-17!) USER MOD Set 3.1: A 4 HIS :FLIP no HD1:sc= -5.55! C(o=-7.1!,f=-5.5!) USER MOD Set 3.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 4.1: A 2 GLN :FLIP amide:sc= 0.13 F(o=0.2,f=1.1) USER MOD Set 4.2: A 13 TYR OH : rot 101:sc= 0.922 USER MOD Single : A 1 THR N :NH3+ -107:sc= 0.853 (180deg=0.0121) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.211 USER MOD Single : A 3 SER OG : rot 180:sc= 0.051 USER MOD Single : A 7 GLN : amide:sc= -0.339 K(o=-0.34,f=-1.2) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 60:sc= 0.92 USER MOD Single : A 29 ASN : amide:sc= -2.22! C(o=-2.2!,f=-7!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0273 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.259 7.293 1.964 1.00 0.00 N ATOM 2 CA THR A 1 -7.960 5.834 1.915 1.00 0.00 C ATOM 3 C THR A 1 -7.357 5.466 0.556 1.00 0.00 C ATOM 4 O THR A 1 -7.522 6.174 -0.419 1.00 0.00 O ATOM 5 CB THR A 1 -9.230 5.017 2.126 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.237 5.973 2.440 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.126 4.116 3.354 1.00 0.00 C ATOM 0 H1 THR A 1 -7.568 7.768 2.579 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.201 7.692 1.005 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.217 7.439 2.342 1.00 0.00 H new ATOM 0 HA THR A 1 -7.249 5.609 2.710 1.00 0.00 H new ATOM 0 HB THR A 1 -9.422 4.404 1.245 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.090 5.513 2.588 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.051 3.551 3.470 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.292 3.426 3.229 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.961 4.728 4.241 1.00 0.00 H new ATOM 17 N GLN A 2 -6.665 4.362 0.531 1.00 0.00 N ATOM 18 CA GLN A 2 -6.041 3.898 -0.740 1.00 0.00 C ATOM 19 C GLN A 2 -6.949 2.841 -1.390 1.00 0.00 C ATOM 20 O GLN A 2 -7.681 2.153 -0.706 1.00 0.00 O ATOM 21 CB GLN A 2 -4.669 3.286 -0.410 1.00 0.00 C ATOM 22 CG GLN A 2 -3.872 3.049 -1.699 1.00 0.00 C ATOM 23 CD GLN A 2 -3.273 4.369 -2.182 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.134 4.769 -1.684 1.00 0.00 O flip ATOM 25 NE2 GLN A 2 -3.834 5.047 -3.021 1.00 0.00 N flip ATOM 0 H GLN A 2 -6.504 3.759 1.338 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.915 4.730 -1.433 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.115 3.952 0.252 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.801 2.344 0.123 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -3.079 2.322 -1.520 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.521 2.630 -2.468 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.724 4.740 -3.414 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.415 5.923 -3.332 1.00 0.00 H new ATOM 34 N SER A 3 -6.887 2.729 -2.689 1.00 0.00 N ATOM 35 CA SER A 3 -7.766 1.732 -3.376 1.00 0.00 C ATOM 36 C SER A 3 -7.041 0.395 -3.596 1.00 0.00 C ATOM 37 O SER A 3 -5.993 0.145 -3.034 1.00 0.00 O ATOM 38 CB SER A 3 -8.202 2.297 -4.716 1.00 0.00 C ATOM 39 OG SER A 3 -7.701 3.628 -4.720 1.00 0.00 O ATOM 0 H SER A 3 -6.277 3.274 -3.299 1.00 0.00 H new ATOM 0 HA SER A 3 -8.631 1.543 -2.741 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.794 1.717 -5.543 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.287 2.281 -4.820 1.00 0.00 H new ATOM 0 HG SER A 3 -7.942 4.066 -5.563 1.00 0.00 H new ATOM 45 N HIS A 4 -7.629 -0.432 -4.420 1.00 0.00 N ATOM 46 CA HIS A 4 -7.034 -1.779 -4.696 1.00 0.00 C ATOM 47 C HIS A 4 -5.784 -1.637 -5.596 1.00 0.00 C ATOM 48 O HIS A 4 -5.768 -0.836 -6.505 1.00 0.00 O ATOM 49 CB HIS A 4 -8.116 -2.618 -5.408 1.00 0.00 C ATOM 50 CG HIS A 4 -7.693 -4.091 -5.534 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.645 -4.783 -4.951 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.326 -4.954 -6.192 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.717 -6.089 -5.309 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.795 -6.102 -6.083 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.498 -0.235 -4.916 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.721 -2.261 -3.770 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.052 -2.553 -4.853 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.304 -2.206 -6.399 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.210 -4.746 -6.776 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.066 -6.906 -5.035 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.156 -6.940 -6.539 1.00 0.00 H new ATOM 62 N TYR A 5 -4.760 -2.412 -5.288 1.00 0.00 N ATOM 63 CA TYR A 5 -3.474 -2.368 -6.084 1.00 0.00 C ATOM 64 C TYR A 5 -2.774 -1.014 -5.903 1.00 0.00 C ATOM 65 O TYR A 5 -1.950 -0.635 -6.711 1.00 0.00 O ATOM 66 CB TYR A 5 -3.732 -2.590 -7.587 1.00 0.00 C ATOM 67 CG TYR A 5 -4.405 -3.935 -7.833 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.672 -5.098 -7.757 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.745 -4.005 -8.140 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.271 -6.321 -7.986 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.345 -5.224 -8.371 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.613 -6.394 -8.296 1.00 0.00 C ATOM 73 OH TYR A 5 -6.217 -7.614 -8.528 1.00 0.00 O ATOM 0 H TYR A 5 -4.758 -3.078 -4.515 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.839 -3.170 -5.709 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.361 -1.788 -7.974 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.789 -2.546 -8.132 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.620 -5.053 -7.516 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.330 -3.099 -8.200 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.685 -7.226 -7.922 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.397 -5.265 -8.613 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.166 -7.476 -8.731 1.00 0.00 H new ATOM 83 N GLY A 6 -3.107 -0.320 -4.841 1.00 0.00 N ATOM 84 CA GLY A 6 -2.480 1.015 -4.606 1.00 0.00 C ATOM 85 C GLY A 6 -1.296 0.935 -3.625 1.00 0.00 C ATOM 86 O GLY A 6 -1.218 0.038 -2.809 1.00 0.00 O ATOM 0 H GLY A 6 -3.779 -0.618 -4.134 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.136 1.426 -5.555 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.229 1.703 -4.214 1.00 0.00 H new ATOM 90 N GLN A 7 -0.401 1.889 -3.735 1.00 0.00 N ATOM 91 CA GLN A 7 0.784 1.911 -2.824 1.00 0.00 C ATOM 92 C GLN A 7 0.392 2.437 -1.444 1.00 0.00 C ATOM 93 O GLN A 7 0.233 3.630 -1.260 1.00 0.00 O ATOM 94 CB GLN A 7 1.840 2.848 -3.413 1.00 0.00 C ATOM 95 CG GLN A 7 3.003 2.967 -2.423 1.00 0.00 C ATOM 96 CD GLN A 7 4.276 3.350 -3.175 1.00 0.00 C ATOM 97 OE1 GLN A 7 4.231 3.890 -4.262 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.433 3.090 -2.628 1.00 0.00 N ATOM 0 H GLN A 7 -0.441 2.649 -4.414 1.00 0.00 H new ATOM 0 HA GLN A 7 1.171 0.897 -2.726 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.196 2.462 -4.368 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.407 3.830 -3.607 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.775 3.718 -1.667 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.147 2.022 -1.900 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.475 2.637 -1.715 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.294 3.340 -3.113 1.00 0.00 H new ATOM 107 N CYS A 8 0.243 1.548 -0.495 1.00 0.00 N ATOM 108 CA CYS A 8 -0.129 1.999 0.859 1.00 0.00 C ATOM 109 C CYS A 8 1.113 2.194 1.719 1.00 0.00 C ATOM 110 O CYS A 8 1.036 2.712 2.811 1.00 0.00 O ATOM 111 CB CYS A 8 -0.993 0.939 1.502 1.00 0.00 C ATOM 112 SG CYS A 8 -0.552 -0.790 1.210 1.00 0.00 S ATOM 0 H CYS A 8 0.364 0.541 -0.607 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.663 2.946 0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.989 1.110 2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.017 1.087 1.160 1.00 0.00 H new ATOM 117 N GLY A 9 2.232 1.759 1.236 1.00 0.00 N ATOM 118 CA GLY A 9 3.452 1.934 2.053 1.00 0.00 C ATOM 119 C GLY A 9 4.719 1.764 1.227 1.00 0.00 C ATOM 120 O GLY A 9 4.667 1.497 0.042 1.00 0.00 O ATOM 0 H GLY A 9 2.356 1.300 0.333 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.445 2.925 2.507 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.450 1.210 2.868 1.00 0.00 H new ATOM 124 N GLY A 10 5.831 1.922 1.887 1.00 0.00 N ATOM 125 CA GLY A 10 7.130 1.792 1.195 1.00 0.00 C ATOM 126 C GLY A 10 8.001 3.009 1.494 1.00 0.00 C ATOM 127 O GLY A 10 7.501 4.075 1.782 1.00 0.00 O ATOM 0 H GLY A 10 5.890 2.137 2.882 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.636 0.883 1.520 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.972 1.702 0.120 1.00 0.00 H new ATOM 131 N ILE A 11 9.278 2.829 1.425 1.00 0.00 N ATOM 132 CA ILE A 11 10.175 3.971 1.707 1.00 0.00 C ATOM 133 C ILE A 11 10.036 5.035 0.619 1.00 0.00 C ATOM 134 O ILE A 11 9.708 4.734 -0.513 1.00 0.00 O ATOM 135 CB ILE A 11 11.609 3.461 1.765 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.786 2.695 3.086 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.582 4.647 1.730 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.042 1.823 3.025 1.00 0.00 C ATOM 0 H ILE A 11 9.739 1.951 1.188 1.00 0.00 H new ATOM 0 HA ILE A 11 9.906 4.424 2.661 1.00 0.00 H new ATOM 0 HB ILE A 11 11.814 2.811 0.914 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.862 3.398 3.915 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.911 2.073 3.275 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.607 4.278 1.772 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.436 5.210 0.808 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.395 5.296 2.585 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.157 1.285 3.966 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.949 1.108 2.207 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.915 2.454 2.858 1.00 0.00 H new ATOM 150 N GLY A 12 10.287 6.249 0.992 1.00 0.00 N ATOM 151 CA GLY A 12 10.170 7.361 0.013 1.00 0.00 C ATOM 152 C GLY A 12 8.692 7.678 -0.311 1.00 0.00 C ATOM 153 O GLY A 12 8.398 8.619 -1.021 1.00 0.00 O ATOM 0 H GLY A 12 10.569 6.524 1.933 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.655 8.252 0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.696 7.096 -0.904 1.00 0.00 H new ATOM 157 N TYR A 13 7.802 6.883 0.218 1.00 0.00 N ATOM 158 CA TYR A 13 6.348 7.122 -0.051 1.00 0.00 C ATOM 159 C TYR A 13 5.734 8.008 1.044 1.00 0.00 C ATOM 160 O TYR A 13 5.835 7.702 2.217 1.00 0.00 O ATOM 161 CB TYR A 13 5.635 5.766 -0.073 1.00 0.00 C ATOM 162 CG TYR A 13 4.157 5.956 -0.411 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.757 6.226 -1.705 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.202 5.858 0.574 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.420 6.393 -2.005 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.872 6.024 0.276 1.00 0.00 C ATOM 167 CZ TYR A 13 1.467 6.292 -1.015 1.00 0.00 C ATOM 168 OH TYR A 13 0.129 6.454 -1.309 1.00 0.00 O ATOM 0 H TYR A 13 8.011 6.086 0.819 1.00 0.00 H new ATOM 0 HA TYR A 13 6.233 7.632 -1.007 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.103 5.112 -0.809 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.735 5.278 0.897 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.496 6.307 -2.488 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.501 5.649 1.591 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.119 6.604 -3.021 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.135 5.944 1.061 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.303 5.576 -1.363 1.00 0.00 H new ATOM 178 N SER A 14 5.103 9.088 0.631 1.00 0.00 N ATOM 179 CA SER A 14 4.479 10.023 1.630 1.00 0.00 C ATOM 180 C SER A 14 2.966 10.152 1.400 1.00 0.00 C ATOM 181 O SER A 14 2.403 11.213 1.583 1.00 0.00 O ATOM 182 CB SER A 14 5.124 11.404 1.475 1.00 0.00 C ATOM 183 OG SER A 14 4.725 11.828 0.179 1.00 0.00 O ATOM 0 H SER A 14 4.994 9.361 -0.346 1.00 0.00 H new ATOM 0 HA SER A 14 4.642 9.625 2.632 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.778 12.094 2.244 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.209 11.349 1.560 1.00 0.00 H new ATOM 0 HG SER A 14 5.098 12.716 -0.004 1.00 0.00 H new ATOM 189 N GLY A 15 2.346 9.065 1.013 1.00 0.00 N ATOM 190 CA GLY A 15 0.871 9.088 0.766 1.00 0.00 C ATOM 191 C GLY A 15 0.120 8.319 1.872 1.00 0.00 C ATOM 192 O GLY A 15 0.723 7.825 2.803 1.00 0.00 O ATOM 0 H GLY A 15 2.797 8.163 0.858 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.519 10.119 0.730 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.653 8.643 -0.205 1.00 0.00 H new ATOM 196 N PRO A 16 -1.195 8.237 1.743 1.00 0.00 N ATOM 197 CA PRO A 16 -2.014 7.523 2.724 1.00 0.00 C ATOM 198 C PRO A 16 -1.571 6.066 2.800 1.00 0.00 C ATOM 199 O PRO A 16 -0.938 5.579 1.895 1.00 0.00 O ATOM 200 CB PRO A 16 -3.454 7.623 2.209 1.00 0.00 C ATOM 201 CG PRO A 16 -3.413 8.446 0.890 1.00 0.00 C ATOM 202 CD PRO A 16 -1.942 8.826 0.626 1.00 0.00 C ATOM 0 HA PRO A 16 -1.920 7.944 3.725 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.869 6.631 2.031 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.094 8.109 2.946 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.813 7.862 0.061 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.030 9.340 0.977 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.598 8.433 -0.331 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.813 9.908 0.591 1.00 0.00 H new ATOM 210 N THR A 17 -1.938 5.391 3.852 1.00 0.00 N ATOM 211 CA THR A 17 -1.475 3.972 3.998 1.00 0.00 C ATOM 212 C THR A 17 -2.604 3.009 4.374 1.00 0.00 C ATOM 213 O THR A 17 -2.356 1.845 4.623 1.00 0.00 O ATOM 214 CB THR A 17 -0.400 3.935 5.089 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.998 4.579 6.208 1.00 0.00 O ATOM 216 CG2 THR A 17 0.806 4.803 4.724 1.00 0.00 C ATOM 0 H THR A 17 -2.526 5.745 4.606 1.00 0.00 H new ATOM 0 HA THR A 17 -1.089 3.644 3.033 1.00 0.00 H new ATOM 0 HB THR A 17 -0.072 2.908 5.250 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.364 4.593 6.955 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.547 4.751 5.522 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.247 4.441 3.795 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.485 5.836 4.594 1.00 0.00 H new ATOM 224 N VAL A 18 -3.812 3.492 4.408 1.00 0.00 N ATOM 225 CA VAL A 18 -4.941 2.576 4.753 1.00 0.00 C ATOM 226 C VAL A 18 -5.566 2.022 3.474 1.00 0.00 C ATOM 227 O VAL A 18 -5.975 2.764 2.610 1.00 0.00 O ATOM 228 CB VAL A 18 -5.989 3.344 5.557 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.020 2.359 6.126 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.294 4.060 6.717 1.00 0.00 C ATOM 0 H VAL A 18 -4.068 4.461 4.217 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.566 1.745 5.351 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.490 4.067 4.913 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.768 2.906 6.700 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.507 1.829 5.308 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.518 1.642 6.775 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.032 4.612 7.299 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.804 3.326 7.356 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.550 4.753 6.324 1.00 0.00 H new ATOM 240 N CYS A 19 -5.622 0.723 3.382 1.00 0.00 N ATOM 241 CA CYS A 19 -6.206 0.101 2.160 1.00 0.00 C ATOM 242 C CYS A 19 -7.729 0.162 2.185 1.00 0.00 C ATOM 243 O CYS A 19 -8.333 0.261 3.234 1.00 0.00 O ATOM 244 CB CYS A 19 -5.771 -1.347 2.100 1.00 0.00 C ATOM 245 SG CYS A 19 -4.055 -1.672 1.645 1.00 0.00 S ATOM 0 H CYS A 19 -5.292 0.070 4.092 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.855 0.649 1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.953 -1.795 3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.414 -1.864 1.387 1.00 0.00 H new ATOM 250 N ALA A 20 -8.318 0.105 1.023 1.00 0.00 N ATOM 251 CA ALA A 20 -9.802 0.144 0.957 1.00 0.00 C ATOM 252 C ALA A 20 -10.379 -1.079 1.673 1.00 0.00 C ATOM 253 O ALA A 20 -9.671 -2.022 1.957 1.00 0.00 O ATOM 254 CB ALA A 20 -10.233 0.130 -0.513 1.00 0.00 C ATOM 0 H ALA A 20 -7.840 0.034 0.125 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.171 1.048 1.441 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.321 0.158 -0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.818 1.000 -1.022 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.867 -0.779 -0.991 1.00 0.00 H new ATOM 260 N SER A 21 -11.648 -1.040 1.956 1.00 0.00 N ATOM 261 CA SER A 21 -12.268 -2.196 2.659 1.00 0.00 C ATOM 262 C SER A 21 -12.041 -3.492 1.883 1.00 0.00 C ATOM 263 O SER A 21 -11.926 -3.490 0.671 1.00 0.00 O ATOM 264 CB SER A 21 -13.769 -1.958 2.787 1.00 0.00 C ATOM 265 OG SER A 21 -14.333 -2.777 1.771 1.00 0.00 O ATOM 0 H SER A 21 -12.278 -0.269 1.735 1.00 0.00 H new ATOM 0 HA SER A 21 -11.808 -2.289 3.643 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.135 -2.238 3.775 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.021 -0.908 2.639 1.00 0.00 H new ATOM 0 HG SER A 21 -15.309 -2.686 1.782 1.00 0.00 H new ATOM 271 N GLY A 22 -11.974 -4.571 2.607 1.00 0.00 N ATOM 272 CA GLY A 22 -11.778 -5.887 1.958 1.00 0.00 C ATOM 273 C GLY A 22 -10.322 -6.082 1.547 1.00 0.00 C ATOM 274 O GLY A 22 -9.861 -7.197 1.389 1.00 0.00 O ATOM 0 H GLY A 22 -12.047 -4.595 3.624 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.076 -6.682 2.642 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.421 -5.963 1.081 1.00 0.00 H new ATOM 278 N THR A 23 -9.630 -4.990 1.391 1.00 0.00 N ATOM 279 CA THR A 23 -8.196 -5.080 0.980 1.00 0.00 C ATOM 280 C THR A 23 -7.272 -4.779 2.155 1.00 0.00 C ATOM 281 O THR A 23 -7.663 -4.150 3.117 1.00 0.00 O ATOM 282 CB THR A 23 -7.926 -4.071 -0.135 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.952 -3.096 -0.013 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.129 -4.699 -1.505 1.00 0.00 C ATOM 0 H THR A 23 -9.988 -4.045 1.528 1.00 0.00 H new ATOM 0 HA THR A 23 -8.001 -6.094 0.631 1.00 0.00 H new ATOM 0 HB THR A 23 -6.908 -3.689 -0.051 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.901 -2.676 0.871 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.930 -3.957 -2.278 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.446 -5.540 -1.624 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.157 -5.050 -1.595 1.00 0.00 H new ATOM 292 N THR A 24 -6.061 -5.242 2.041 1.00 0.00 N ATOM 293 CA THR A 24 -5.064 -5.006 3.124 1.00 0.00 C ATOM 294 C THR A 24 -3.773 -4.496 2.521 1.00 0.00 C ATOM 295 O THR A 24 -3.640 -4.441 1.322 1.00 0.00 O ATOM 296 CB THR A 24 -4.776 -6.326 3.844 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.007 -7.332 2.864 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.785 -6.593 4.949 1.00 0.00 C ATOM 0 H THR A 24 -5.716 -5.775 1.243 1.00 0.00 H new ATOM 0 HA THR A 24 -5.463 -4.273 3.826 1.00 0.00 H new ATOM 0 HB THR A 24 -3.773 -6.306 4.271 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.184 -7.490 2.357 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.548 -7.538 5.437 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.745 -5.786 5.681 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.787 -6.646 4.522 1.00 0.00 H new ATOM 306 N CYS A 25 -2.847 -4.135 3.363 1.00 0.00 N ATOM 307 CA CYS A 25 -1.546 -3.626 2.839 1.00 0.00 C ATOM 308 C CYS A 25 -0.481 -4.727 2.893 1.00 0.00 C ATOM 309 O CYS A 25 -0.261 -5.328 3.927 1.00 0.00 O ATOM 310 CB CYS A 25 -1.087 -2.441 3.681 1.00 0.00 C ATOM 311 SG CYS A 25 0.212 -1.399 2.979 1.00 0.00 S ATOM 0 H CYS A 25 -2.930 -4.169 4.379 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.683 -3.315 1.803 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.954 -1.813 3.885 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.736 -2.821 4.641 1.00 0.00 H new ATOM 316 N GLN A 26 0.152 -4.964 1.770 1.00 0.00 N ATOM 317 CA GLN A 26 1.212 -6.018 1.718 1.00 0.00 C ATOM 318 C GLN A 26 2.536 -5.415 1.241 1.00 0.00 C ATOM 319 O GLN A 26 2.612 -4.822 0.180 1.00 0.00 O ATOM 320 CB GLN A 26 0.778 -7.125 0.748 1.00 0.00 C ATOM 321 CG GLN A 26 -0.446 -7.851 1.314 1.00 0.00 C ATOM 322 CD GLN A 26 -1.629 -6.887 1.367 1.00 0.00 C ATOM 323 OE1 GLN A 26 -2.286 -6.745 2.379 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.930 -6.204 0.307 1.00 0.00 N ATOM 0 H GLN A 26 -0.019 -4.476 0.891 1.00 0.00 H new ATOM 0 HA GLN A 26 1.351 -6.432 2.717 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.542 -6.697 -0.226 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.595 -7.831 0.597 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.692 -8.712 0.692 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.228 -8.231 2.312 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.382 -6.318 -0.546 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.714 -5.552 0.326 1.00 0.00 H new ATOM 333 N VAL A 27 3.549 -5.581 2.043 1.00 0.00 N ATOM 334 CA VAL A 27 4.880 -5.029 1.671 1.00 0.00 C ATOM 335 C VAL A 27 5.479 -5.810 0.509 1.00 0.00 C ATOM 336 O VAL A 27 5.888 -6.943 0.673 1.00 0.00 O ATOM 337 CB VAL A 27 5.818 -5.151 2.873 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.241 -4.791 2.436 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.360 -4.190 3.973 1.00 0.00 C ATOM 0 H VAL A 27 3.514 -6.073 2.936 1.00 0.00 H new ATOM 0 HA VAL A 27 4.759 -3.987 1.376 1.00 0.00 H new ATOM 0 HB VAL A 27 5.800 -6.172 3.255 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.916 -4.876 3.288 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.563 -5.473 1.649 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.258 -3.768 2.060 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.027 -4.275 4.831 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.383 -3.168 3.596 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.344 -4.442 4.277 1.00 0.00 H new ATOM 349 N LEU A 28 5.523 -5.204 -0.646 1.00 0.00 N ATOM 350 CA LEU A 28 6.113 -5.928 -1.797 1.00 0.00 C ATOM 351 C LEU A 28 7.602 -6.059 -1.539 1.00 0.00 C ATOM 352 O LEU A 28 8.190 -7.110 -1.699 1.00 0.00 O ATOM 353 CB LEU A 28 5.952 -5.111 -3.079 1.00 0.00 C ATOM 354 CG LEU A 28 5.936 -6.074 -4.291 1.00 0.00 C ATOM 355 CD1 LEU A 28 4.525 -6.643 -4.465 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.293 -5.334 -5.577 1.00 0.00 C ATOM 0 H LEU A 28 5.184 -4.261 -0.837 1.00 0.00 H new ATOM 0 HA LEU A 28 5.620 -6.894 -1.908 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.028 -4.534 -3.044 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.770 -4.397 -3.176 1.00 0.00 H new ATOM 0 HG LEU A 28 6.663 -6.864 -4.105 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.509 -7.322 -5.318 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.238 -7.185 -3.564 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.823 -5.828 -4.637 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.275 -6.031 -6.415 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.569 -4.538 -5.752 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.290 -4.903 -5.484 1.00 0.00 H new ATOM 368 N ASN A 29 8.171 -4.957 -1.146 1.00 0.00 N ATOM 369 CA ASN A 29 9.623 -4.920 -0.858 1.00 0.00 C ATOM 370 C ASN A 29 9.931 -3.628 -0.024 1.00 0.00 C ATOM 371 O ASN A 29 9.051 -2.812 0.168 1.00 0.00 O ATOM 372 CB ASN A 29 10.355 -4.952 -2.205 1.00 0.00 C ATOM 373 CG ASN A 29 10.392 -3.558 -2.827 1.00 0.00 C ATOM 374 OD1 ASN A 29 11.298 -2.788 -2.587 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.421 -3.186 -3.636 1.00 0.00 N ATOM 0 H ASN A 29 7.683 -4.071 -1.011 1.00 0.00 H new ATOM 0 HA ASN A 29 9.959 -5.771 -0.266 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.371 -5.321 -2.065 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.855 -5.645 -2.881 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.435 -2.256 -4.055 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.656 -3.828 -3.843 1.00 0.00 H new ATOM 382 N PRO A 30 11.170 -3.457 0.457 1.00 0.00 N ATOM 383 CA PRO A 30 11.508 -2.297 1.315 1.00 0.00 C ATOM 384 C PRO A 30 11.438 -0.959 0.575 1.00 0.00 C ATOM 385 O PRO A 30 12.086 -0.004 0.961 1.00 0.00 O ATOM 386 CB PRO A 30 12.951 -2.557 1.776 1.00 0.00 C ATOM 387 CG PRO A 30 13.358 -3.960 1.233 1.00 0.00 C ATOM 388 CD PRO A 30 12.303 -4.360 0.193 1.00 0.00 C ATOM 0 HA PRO A 30 10.794 -2.213 2.134 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.622 -1.787 1.395 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.019 -2.530 2.864 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.350 -3.927 0.783 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.399 -4.690 2.042 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.680 -4.239 -0.823 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.013 -5.405 0.303 1.00 0.00 H new ATOM 396 N TYR A 31 10.665 -0.908 -0.464 1.00 0.00 N ATOM 397 CA TYR A 31 10.536 0.364 -1.211 1.00 0.00 C ATOM 398 C TYR A 31 9.172 0.419 -1.888 1.00 0.00 C ATOM 399 O TYR A 31 8.961 1.193 -2.800 1.00 0.00 O ATOM 400 CB TYR A 31 11.618 0.408 -2.288 1.00 0.00 C ATOM 401 CG TYR A 31 13.006 0.462 -1.640 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.580 1.672 -1.307 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.703 -0.702 -1.382 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.832 1.717 -0.727 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.956 -0.657 -0.801 1.00 0.00 C ATOM 406 CZ TYR A 31 15.530 0.553 -0.469 1.00 0.00 C ATOM 407 OH TYR A 31 16.784 0.600 0.106 1.00 0.00 O ATOM 0 H TYR A 31 10.118 -1.689 -0.828 1.00 0.00 H new ATOM 0 HA TYR A 31 10.642 1.206 -0.527 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.541 -0.471 -2.928 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.472 1.280 -2.926 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.046 2.590 -1.502 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.265 -1.656 -1.637 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.270 2.671 -0.473 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.490 -1.575 -0.605 1.00 0.00 H new ATOM 0 HH TYR A 31 17.128 -0.311 0.217 1.00 0.00 H new ATOM 417 N TYR A 32 8.266 -0.401 -1.420 1.00 0.00 N ATOM 418 CA TYR A 32 6.925 -0.440 -2.062 1.00 0.00 C ATOM 419 C TYR A 32 5.969 -1.373 -1.313 1.00 0.00 C ATOM 420 O TYR A 32 6.340 -2.469 -0.940 1.00 0.00 O ATOM 421 CB TYR A 32 7.128 -1.030 -3.448 1.00 0.00 C ATOM 422 CG TYR A 32 5.852 -0.973 -4.268 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.236 0.216 -4.583 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.307 -2.131 -4.703 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.080 0.209 -5.335 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.185 -2.161 -5.423 1.00 0.00 C ATOM 427 CZ TYR A 32 3.539 -0.990 -5.765 1.00 0.00 C ATOM 428 OH TYR A 32 2.398 -1.012 -6.532 1.00 0.00 O ATOM 0 H TYR A 32 8.397 -1.036 -0.632 1.00 0.00 H new ATOM 0 HA TYR A 32 6.500 0.564 -2.071 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.918 -0.485 -3.964 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.459 -2.065 -3.359 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.656 1.151 -4.243 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.796 -3.062 -4.459 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.596 1.141 -5.589 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.778 -3.110 -5.741 1.00 0.00 H new ATOM 0 HH TYR A 32 1.632 -1.258 -5.972 1.00 0.00 H new ATOM 438 N SER A 33 4.766 -0.922 -1.103 1.00 0.00 N ATOM 439 CA SER A 33 3.763 -1.796 -0.443 1.00 0.00 C ATOM 440 C SER A 33 2.429 -1.634 -1.143 1.00 0.00 C ATOM 441 O SER A 33 1.799 -0.592 -1.059 1.00 0.00 O ATOM 442 CB SER A 33 3.605 -1.415 0.998 1.00 0.00 C ATOM 443 OG SER A 33 4.923 -1.427 1.519 1.00 0.00 O ATOM 0 H SER A 33 4.436 0.009 -1.358 1.00 0.00 H new ATOM 0 HA SER A 33 4.101 -2.830 -0.503 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.148 -0.431 1.100 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.964 -2.121 1.526 1.00 0.00 H new ATOM 0 HG SER A 33 4.902 -1.183 2.468 1.00 0.00 H new ATOM 449 N GLN A 34 2.018 -2.681 -1.795 1.00 0.00 N ATOM 450 CA GLN A 34 0.736 -2.629 -2.569 1.00 0.00 C ATOM 451 C GLN A 34 -0.477 -3.096 -1.739 1.00 0.00 C ATOM 452 O GLN A 34 -0.373 -3.969 -0.900 1.00 0.00 O ATOM 453 CB GLN A 34 0.901 -3.550 -3.794 1.00 0.00 C ATOM 454 CG GLN A 34 -0.361 -3.502 -4.676 1.00 0.00 C ATOM 455 CD GLN A 34 -0.032 -2.860 -6.020 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.213 -1.676 -6.106 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.034 -3.600 -7.094 1.00 0.00 N ATOM 0 H GLN A 34 2.509 -3.574 -1.830 1.00 0.00 H new ATOM 0 HA GLN A 34 0.541 -1.596 -2.856 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.770 -3.241 -4.375 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.084 -4.573 -3.466 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.746 -4.510 -4.829 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.144 -2.934 -4.174 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.240 -4.597 -7.026 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.170 -3.182 -8.002 1.00 0.00 H new ATOM 466 N CYS A 35 -1.609 -2.480 -2.012 1.00 0.00 N ATOM 467 CA CYS A 35 -2.866 -2.865 -1.320 1.00 0.00 C ATOM 468 C CYS A 35 -3.508 -4.037 -2.062 1.00 0.00 C ATOM 469 O CYS A 35 -3.886 -3.907 -3.208 1.00 0.00 O ATOM 470 CB CYS A 35 -3.832 -1.680 -1.354 1.00 0.00 C ATOM 471 SG CYS A 35 -3.768 -0.518 0.018 1.00 0.00 S ATOM 0 H CYS A 35 -1.706 -1.724 -2.690 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.648 -3.148 -0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.651 -1.125 -2.274 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.846 -2.074 -1.414 1.00 0.00 H new ATOM 476 N LEU A 36 -3.610 -5.159 -1.403 1.00 0.00 N ATOM 477 CA LEU A 36 -4.200 -6.362 -2.070 1.00 0.00 C ATOM 478 C LEU A 36 -5.139 -7.101 -1.115 1.00 0.00 C ATOM 479 O LEU A 36 -6.262 -7.330 -1.531 1.00 0.00 O ATOM 480 CB LEU A 36 -3.058 -7.310 -2.477 1.00 0.00 C ATOM 481 CG LEU A 36 -2.131 -6.609 -3.494 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.858 -7.436 -3.664 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.840 -6.467 -4.855 1.00 0.00 C ATOM 484 OXT LEU A 36 -4.681 -7.396 -0.024 1.00 0.00 O ATOM 0 H LEU A 36 -3.313 -5.298 -0.437 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.767 -6.042 -2.944 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.488 -7.606 -1.596 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.468 -8.221 -2.913 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.881 -5.615 -3.124 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.199 -6.946 -4.381 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.349 -7.522 -2.704 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.116 -8.430 -4.029 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.175 -5.971 -5.562 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.101 -7.455 -5.234 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.747 -5.874 -4.733 1.00 0.00 H new TER 496 LEU A 36