USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 320 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 30 CYS SG : rot -129:sc= 1.06 USER MOD Set 1.2: A 52 CYS SG : rot 50:sc= 1.03 USER MOD Set 2.1: A 28 GLN : amide:sc= -0.218 X(o=0.59,f=0.24) USER MOD Set 2.2: A 29 THR OG1 : rot 41:sc= 0.806 USER MOD Single : A 1 ASN : amide:sc= 0.893 K(o=0.89,f=-6.9!) USER MOD Single : A 1 ASN N :NH3+ -176:sc= 0.707 (180deg=0.704) USER MOD Single : A 7 THR OG1 : rot 47:sc= 0.141 USER MOD Single : A 10 THR OG1 : rot -170:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -170:sc= 0.137 USER MOD Single : A 17 ASN : amide:sc= -0.013 X(o=-0.013,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc=-0.00828 USER MOD Single : A 21 THR OG1 : rot 96:sc= 0.91 USER MOD Single : A 22 THR OG1 : rot 179:sc= 0.881 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.276 USER MOD Single : A 25 THR OG1 : rot -73:sc= 1.14 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0217 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.0558 K(o=-0.056,f=-2!) USER MOD Single : A 47 GLN : amide:sc= -2.53 K(o=-2.5,f=-9.4!) USER MOD Single : A 48 MET CE :methyl 165:sc= -0.0164 (180deg=-0.0881) USER MOD Single : A 49 SER OG : rot -34:sc= 0.00703 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.097) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.948 7.967 -5.275 1.00 0.00 N ATOM 2 CA ASN A 1 -7.644 7.809 -5.949 1.00 0.00 C ATOM 3 C ASN A 1 -6.586 7.482 -4.901 1.00 0.00 C ATOM 4 O ASN A 1 -6.739 7.895 -3.756 1.00 0.00 O ATOM 5 CB ASN A 1 -7.228 9.046 -6.766 1.00 0.00 C ATOM 6 CG ASN A 1 -6.906 10.195 -5.833 1.00 0.00 C ATOM 7 OD1 ASN A 1 -5.797 10.285 -5.335 1.00 0.00 O ATOM 8 ND2 ASN A 1 -7.871 11.041 -5.533 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.690 8.123 -5.987 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.165 7.107 -4.732 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.909 8.782 -4.631 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.739 6.994 -6.667 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -6.359 8.811 -7.381 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.032 9.331 -7.445 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -7.699 11.796 -4.868 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -8.789 10.941 -5.965 1.00 0.00 H new ATOM 15 N PRO A 2 -5.519 6.753 -5.252 1.00 0.00 N ATOM 16 CA PRO A 2 -4.516 6.327 -4.287 1.00 0.00 C ATOM 17 C PRO A 2 -3.592 7.436 -3.758 1.00 0.00 C ATOM 18 O PRO A 2 -2.793 7.169 -2.867 1.00 0.00 O ATOM 19 CB PRO A 2 -3.786 5.156 -4.955 1.00 0.00 C ATOM 20 CG PRO A 2 -4.021 5.321 -6.448 1.00 0.00 C ATOM 21 CD PRO A 2 -5.320 6.111 -6.542 1.00 0.00 C ATOM 0 HA PRO A 2 -4.994 6.019 -3.357 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.721 5.175 -4.722 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.173 4.200 -4.601 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.197 5.853 -6.924 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.106 4.355 -6.946 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.264 6.853 -7.338 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.156 5.453 -6.779 1.00 0.00 H new ATOM 29 N GLU A 3 -3.696 8.684 -4.215 1.00 0.00 N ATOM 30 CA GLU A 3 -2.962 9.795 -3.599 1.00 0.00 C ATOM 31 C GLU A 3 -3.727 10.304 -2.365 1.00 0.00 C ATOM 32 O GLU A 3 -3.140 10.558 -1.308 1.00 0.00 O ATOM 33 CB GLU A 3 -2.681 10.912 -4.629 1.00 0.00 C ATOM 34 CG GLU A 3 -2.028 10.384 -5.921 1.00 0.00 C ATOM 35 CD GLU A 3 -1.087 11.352 -6.656 1.00 0.00 C ATOM 36 OE1 GLU A 3 -0.612 12.369 -6.102 1.00 0.00 O ATOM 37 OE2 GLU A 3 -0.736 11.037 -7.818 1.00 0.00 O ATOM 0 H GLU A 3 -4.279 8.953 -5.007 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.989 9.441 -3.260 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.616 11.413 -4.879 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.029 11.660 -4.178 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.467 9.482 -5.676 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.821 10.090 -6.609 1.00 0.00 H new ATOM 44 N ASP A 4 -5.059 10.337 -2.462 1.00 0.00 N ATOM 45 CA ASP A 4 -5.965 10.782 -1.397 1.00 0.00 C ATOM 46 C ASP A 4 -5.931 9.849 -0.186 1.00 0.00 C ATOM 47 O ASP A 4 -6.398 10.225 0.892 1.00 0.00 O ATOM 48 CB ASP A 4 -7.411 10.803 -1.917 1.00 0.00 C ATOM 49 CG ASP A 4 -7.969 12.181 -2.234 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.657 13.176 -1.548 1.00 0.00 O ATOM 51 OD2 ASP A 4 -8.782 12.231 -3.189 1.00 0.00 O ATOM 0 H ASP A 4 -5.552 10.047 -3.307 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.632 11.776 -1.096 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.464 10.192 -2.818 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.054 10.331 -1.174 1.00 0.00 H new ATOM 56 N TRP A 5 -5.428 8.623 -0.340 1.00 0.00 N ATOM 57 CA TRP A 5 -5.405 7.617 0.719 1.00 0.00 C ATOM 58 C TRP A 5 -4.015 7.385 1.303 1.00 0.00 C ATOM 59 O TRP A 5 -3.881 6.593 2.224 1.00 0.00 O ATOM 60 CB TRP A 5 -6.010 6.328 0.201 1.00 0.00 C ATOM 61 CG TRP A 5 -7.416 6.439 -0.284 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.405 7.124 0.324 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.994 5.875 -1.489 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.549 7.028 -0.435 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.349 6.289 -1.582 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.498 5.040 -2.504 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -10.163 5.911 -2.659 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -8.298 4.650 -3.594 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.629 5.098 -3.675 1.00 0.00 C ATOM 0 H TRP A 5 -5.020 8.298 -1.217 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.005 7.997 1.546 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.389 5.955 -0.614 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.974 5.583 0.996 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.314 7.661 1.256 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.440 7.453 -0.179 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.478 4.689 -2.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.190 6.241 -2.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.892 4.010 -4.364 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -10.242 4.817 -4.519 1.00 0.00 H new ATOM 80 N PHE A 6 -2.994 8.045 0.769 1.00 0.00 N ATOM 81 CA PHE A 6 -1.608 7.962 1.188 1.00 0.00 C ATOM 82 C PHE A 6 -1.472 8.491 2.627 1.00 0.00 C ATOM 83 O PHE A 6 -1.646 9.698 2.820 1.00 0.00 O ATOM 84 CB PHE A 6 -0.825 8.792 0.166 1.00 0.00 C ATOM 85 CG PHE A 6 0.669 8.789 0.340 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.417 7.687 -0.106 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.312 9.895 0.924 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.813 7.697 0.024 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.707 9.905 1.053 1.00 0.00 C ATOM 90 CZ PHE A 6 3.450 8.805 0.603 1.00 0.00 C ATOM 0 H PHE A 6 -3.123 8.688 -0.012 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.223 6.943 1.211 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.058 8.422 -0.832 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.177 9.822 0.214 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.919 6.836 -0.547 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.731 10.736 1.273 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.396 6.855 -0.320 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.206 10.754 1.496 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.525 8.810 0.703 1.00 0.00 H new ATOM 100 N THR A 7 -1.186 7.630 3.614 1.00 0.00 N ATOM 101 CA THR A 7 -0.979 8.003 5.014 1.00 0.00 C ATOM 102 C THR A 7 0.490 7.744 5.404 1.00 0.00 C ATOM 103 O THR A 7 0.856 6.606 5.710 1.00 0.00 O ATOM 104 CB THR A 7 -1.989 7.288 5.930 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.979 5.897 5.716 1.00 0.00 O ATOM 106 CG2 THR A 7 -3.420 7.767 5.709 1.00 0.00 C ATOM 0 H THR A 7 -1.090 6.627 3.452 1.00 0.00 H new ATOM 0 HA THR A 7 -1.166 9.069 5.145 1.00 0.00 H new ATOM 0 HB THR A 7 -1.676 7.527 6.946 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.053 5.576 5.693 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.091 7.231 6.380 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.481 8.836 5.913 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.712 7.577 4.676 1.00 0.00 H new ATOM 114 N PRO A 8 1.367 8.759 5.412 1.00 0.00 N ATOM 115 CA PRO A 8 2.820 8.579 5.450 1.00 0.00 C ATOM 116 C PRO A 8 3.342 8.058 6.796 1.00 0.00 C ATOM 117 O PRO A 8 4.490 7.619 6.877 1.00 0.00 O ATOM 118 CB PRO A 8 3.393 9.949 5.081 1.00 0.00 C ATOM 119 CG PRO A 8 2.342 10.888 5.665 1.00 0.00 C ATOM 120 CD PRO A 8 1.048 10.169 5.321 1.00 0.00 C ATOM 0 HA PRO A 8 3.137 7.803 4.753 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.378 10.113 5.519 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.499 10.072 4.003 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.463 11.017 6.741 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.388 11.881 5.217 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.251 10.439 6.013 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.704 10.432 4.321 1.00 0.00 H new ATOM 128 N ASP A 9 2.526 8.092 7.856 1.00 0.00 N ATOM 129 CA ASP A 9 2.858 7.698 9.222 1.00 0.00 C ATOM 130 C ASP A 9 3.478 6.309 9.236 1.00 0.00 C ATOM 131 O ASP A 9 4.547 6.110 9.815 1.00 0.00 O ATOM 132 CB ASP A 9 1.630 7.672 10.161 1.00 0.00 C ATOM 133 CG ASP A 9 0.470 8.588 9.795 1.00 0.00 C ATOM 134 OD1 ASP A 9 -0.141 8.393 8.714 1.00 0.00 O ATOM 135 OD2 ASP A 9 0.140 9.461 10.622 1.00 0.00 O ATOM 0 H ASP A 9 1.562 8.414 7.774 1.00 0.00 H new ATOM 0 HA ASP A 9 3.558 8.450 9.586 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.256 6.649 10.203 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.964 7.931 11.166 1.00 0.00 H new ATOM 140 N THR A 10 2.821 5.345 8.584 1.00 0.00 N ATOM 141 CA THR A 10 3.237 3.944 8.599 1.00 0.00 C ATOM 142 C THR A 10 3.977 3.538 7.317 1.00 0.00 C ATOM 143 O THR A 10 4.628 2.484 7.274 1.00 0.00 O ATOM 144 CB THR A 10 2.033 3.028 8.900 1.00 0.00 C ATOM 145 OG1 THR A 10 0.958 3.247 8.005 1.00 0.00 O ATOM 146 CG2 THR A 10 1.499 3.215 10.322 1.00 0.00 C ATOM 0 H THR A 10 1.983 5.518 8.029 1.00 0.00 H new ATOM 0 HA THR A 10 3.960 3.820 9.405 1.00 0.00 H new ATOM 0 HB THR A 10 2.415 2.014 8.781 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.165 2.767 8.322 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.652 2.548 10.483 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.286 2.983 11.040 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.178 4.248 10.457 1.00 0.00 H new ATOM 154 N CYS A 11 3.897 4.384 6.282 1.00 0.00 N ATOM 155 CA CYS A 11 4.535 4.145 5.006 1.00 0.00 C ATOM 156 C CYS A 11 5.982 4.625 5.060 1.00 0.00 C ATOM 157 O CYS A 11 6.252 5.759 5.461 1.00 0.00 O ATOM 158 CB CYS A 11 3.779 4.884 3.901 1.00 0.00 C ATOM 159 SG CYS A 11 3.940 4.074 2.298 1.00 0.00 S ATOM 0 H CYS A 11 3.378 5.261 6.320 1.00 0.00 H new ATOM 0 HA CYS A 11 4.520 3.077 4.790 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.724 4.950 4.168 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.154 5.905 3.828 1.00 0.00 H new ATOM 164 N ALA A 12 6.922 3.790 4.626 1.00 0.00 N ATOM 165 CA ALA A 12 8.326 4.151 4.467 1.00 0.00 C ATOM 166 C ALA A 12 8.594 4.852 3.127 1.00 0.00 C ATOM 167 O ALA A 12 9.688 5.375 2.916 1.00 0.00 O ATOM 168 CB ALA A 12 9.160 2.874 4.551 1.00 0.00 C ATOM 0 H ALA A 12 6.724 2.823 4.370 1.00 0.00 H new ATOM 0 HA ALA A 12 8.596 4.851 5.258 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.215 3.120 4.434 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.003 2.400 5.520 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.858 2.189 3.759 1.00 0.00 H new ATOM 174 N TYR A 13 7.636 4.840 2.202 1.00 0.00 N ATOM 175 CA TYR A 13 7.739 5.452 0.883 1.00 0.00 C ATOM 176 C TYR A 13 7.116 6.846 0.928 1.00 0.00 C ATOM 177 O TYR A 13 6.209 7.092 1.726 1.00 0.00 O ATOM 178 CB TYR A 13 7.023 4.548 -0.126 1.00 0.00 C ATOM 179 CG TYR A 13 7.862 3.381 -0.608 1.00 0.00 C ATOM 180 CD1 TYR A 13 8.394 2.423 0.280 1.00 0.00 C ATOM 181 CD2 TYR A 13 8.127 3.263 -1.979 1.00 0.00 C ATOM 182 CE1 TYR A 13 9.192 1.369 -0.196 1.00 0.00 C ATOM 183 CE2 TYR A 13 8.931 2.218 -2.459 1.00 0.00 C ATOM 184 CZ TYR A 13 9.468 1.262 -1.574 1.00 0.00 C ATOM 185 OH TYR A 13 10.257 0.265 -2.061 1.00 0.00 O ATOM 0 H TYR A 13 6.735 4.387 2.358 1.00 0.00 H new ATOM 0 HA TYR A 13 8.780 5.559 0.579 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.110 4.163 0.329 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.722 5.146 -0.986 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.186 2.500 1.337 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.710 3.981 -2.670 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.594 0.641 0.494 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.140 2.146 -3.516 1.00 0.00 H new ATOM 0 HH TYR A 13 10.332 0.353 -3.034 1.00 0.00 H new ATOM 195 N GLY A 14 7.583 7.747 0.060 1.00 0.00 N ATOM 196 CA GLY A 14 7.125 9.130 -0.007 1.00 0.00 C ATOM 197 C GLY A 14 6.213 9.399 -1.204 1.00 0.00 C ATOM 198 O GLY A 14 5.604 10.465 -1.266 1.00 0.00 O ATOM 0 H GLY A 14 8.304 7.528 -0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.592 9.375 0.912 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.990 9.791 -0.060 1.00 0.00 H new ATOM 202 N ASP A 15 6.069 8.445 -2.130 1.00 0.00 N ATOM 203 CA ASP A 15 5.223 8.577 -3.312 1.00 0.00 C ATOM 204 C ASP A 15 4.103 7.563 -3.250 1.00 0.00 C ATOM 205 O ASP A 15 4.332 6.387 -2.976 1.00 0.00 O ATOM 206 CB ASP A 15 5.990 8.315 -4.605 1.00 0.00 C ATOM 207 CG ASP A 15 6.890 9.426 -5.107 1.00 0.00 C ATOM 208 OD1 ASP A 15 6.408 10.557 -5.343 1.00 0.00 O ATOM 209 OD2 ASP A 15 8.078 9.129 -5.367 1.00 0.00 O ATOM 0 H ASP A 15 6.547 7.546 -2.074 1.00 0.00 H new ATOM 0 HA ASP A 15 4.848 9.601 -3.316 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.600 7.423 -4.462 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.267 8.085 -5.387 1.00 0.00 H new ATOM 214 N SER A 16 2.906 8.017 -3.589 1.00 0.00 N ATOM 215 CA SER A 16 1.669 7.268 -3.608 1.00 0.00 C ATOM 216 C SER A 16 1.655 6.142 -4.661 1.00 0.00 C ATOM 217 O SER A 16 1.422 4.993 -4.285 1.00 0.00 O ATOM 218 CB SER A 16 0.526 8.291 -3.720 1.00 0.00 C ATOM 219 OG SER A 16 0.897 9.439 -4.489 1.00 0.00 O ATOM 0 H SER A 16 2.769 8.986 -3.877 1.00 0.00 H new ATOM 0 HA SER A 16 1.541 6.705 -2.684 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.341 7.815 -4.178 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.226 8.607 -2.721 1.00 0.00 H new ATOM 0 HG SER A 16 0.205 10.128 -4.404 1.00 0.00 H new ATOM 225 N ASN A 17 1.957 6.406 -5.946 1.00 0.00 N ATOM 226 CA ASN A 17 2.001 5.369 -6.998 1.00 0.00 C ATOM 227 C ASN A 17 3.144 4.423 -6.726 1.00 0.00 C ATOM 228 O ASN A 17 3.018 3.236 -7.006 1.00 0.00 O ATOM 229 CB ASN A 17 2.192 5.960 -8.411 1.00 0.00 C ATOM 230 CG ASN A 17 0.894 6.343 -9.119 1.00 0.00 C ATOM 231 OD1 ASN A 17 0.695 7.486 -9.516 1.00 0.00 O ATOM 232 ND2 ASN A 17 0.001 5.404 -9.367 1.00 0.00 N ATOM 0 H ASN A 17 2.177 7.342 -6.285 1.00 0.00 H new ATOM 0 HA ASN A 17 1.041 4.853 -6.972 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.826 6.844 -8.339 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.726 5.235 -9.025 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.847 5.631 -9.886 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.159 4.451 -9.040 1.00 0.00 H new ATOM 239 N THR A 18 4.258 4.923 -6.207 1.00 0.00 N ATOM 240 CA THR A 18 5.373 4.077 -5.850 1.00 0.00 C ATOM 241 C THR A 18 4.924 3.125 -4.741 1.00 0.00 C ATOM 242 O THR A 18 4.936 1.916 -4.956 1.00 0.00 O ATOM 243 CB THR A 18 6.583 4.944 -5.498 1.00 0.00 C ATOM 244 OG1 THR A 18 6.758 5.929 -6.507 1.00 0.00 O ATOM 245 CG2 THR A 18 7.884 4.157 -5.354 1.00 0.00 C ATOM 0 H THR A 18 4.407 5.916 -6.026 1.00 0.00 H new ATOM 0 HA THR A 18 5.696 3.453 -6.684 1.00 0.00 H new ATOM 0 HB THR A 18 6.372 5.391 -4.526 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.531 6.489 -6.287 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.696 4.839 -5.104 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.775 3.416 -4.562 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.110 3.653 -6.293 1.00 0.00 H new ATOM 253 N ALA A 19 4.466 3.657 -3.603 1.00 0.00 N ATOM 254 CA ALA A 19 4.105 2.865 -2.437 1.00 0.00 C ATOM 255 C ALA A 19 3.001 1.869 -2.775 1.00 0.00 C ATOM 256 O ALA A 19 3.184 0.689 -2.508 1.00 0.00 O ATOM 257 CB ALA A 19 3.652 3.745 -1.271 1.00 0.00 C ATOM 0 H ALA A 19 4.337 4.660 -3.471 1.00 0.00 H new ATOM 0 HA ALA A 19 5.001 2.323 -2.134 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.391 3.116 -0.420 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.460 4.420 -0.989 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.781 4.327 -1.572 1.00 0.00 H new ATOM 263 N TRP A 20 1.898 2.309 -3.398 1.00 0.00 N ATOM 264 CA TRP A 20 0.827 1.448 -3.890 1.00 0.00 C ATOM 265 C TRP A 20 1.426 0.264 -4.645 1.00 0.00 C ATOM 266 O TRP A 20 1.180 -0.880 -4.292 1.00 0.00 O ATOM 267 CB TRP A 20 -0.116 2.271 -4.779 1.00 0.00 C ATOM 268 CG TRP A 20 -1.216 1.513 -5.455 1.00 0.00 C ATOM 269 CD1 TRP A 20 -1.096 0.840 -6.613 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.609 1.362 -5.068 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.310 0.303 -6.980 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.294 0.622 -6.073 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.362 1.782 -3.963 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.669 0.362 -6.007 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.738 1.523 -3.873 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.395 0.837 -4.907 1.00 0.00 C ATOM 0 H TRP A 20 1.727 3.299 -3.575 1.00 0.00 H new ATOM 0 HA TRP A 20 0.248 1.051 -3.056 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.565 3.055 -4.169 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.481 2.766 -5.545 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.179 0.736 -7.175 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.460 -0.259 -7.817 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.872 2.317 -3.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -5.161 -0.195 -6.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.293 1.852 -3.007 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.462 0.675 -4.854 1.00 0.00 H new ATOM 287 N THR A 21 2.239 0.517 -5.668 1.00 0.00 N ATOM 288 CA THR A 21 2.811 -0.522 -6.509 1.00 0.00 C ATOM 289 C THR A 21 3.816 -1.413 -5.751 1.00 0.00 C ATOM 290 O THR A 21 3.906 -2.612 -6.033 1.00 0.00 O ATOM 291 CB THR A 21 3.396 0.207 -7.717 1.00 0.00 C ATOM 292 OG1 THR A 21 2.366 0.917 -8.378 1.00 0.00 O ATOM 293 CG2 THR A 21 3.991 -0.670 -8.793 1.00 0.00 C ATOM 0 H THR A 21 2.520 1.460 -5.936 1.00 0.00 H new ATOM 0 HA THR A 21 2.060 -1.241 -6.836 1.00 0.00 H new ATOM 0 HB THR A 21 4.188 0.821 -7.288 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.356 1.846 -8.065 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.375 -0.046 -9.600 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.805 -1.261 -8.372 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.223 -1.337 -9.184 1.00 0.00 H new ATOM 301 N THR A 22 4.523 -0.894 -4.745 1.00 0.00 N ATOM 302 CA THR A 22 5.284 -1.719 -3.815 1.00 0.00 C ATOM 303 C THR A 22 4.327 -2.606 -3.012 1.00 0.00 C ATOM 304 O THR A 22 4.555 -3.809 -2.914 1.00 0.00 O ATOM 305 CB THR A 22 6.169 -0.835 -2.924 1.00 0.00 C ATOM 306 OG1 THR A 22 6.939 0.040 -3.720 1.00 0.00 O ATOM 307 CG2 THR A 22 7.114 -1.633 -2.025 1.00 0.00 C ATOM 0 H THR A 22 4.582 0.107 -4.556 1.00 0.00 H new ATOM 0 HA THR A 22 5.955 -2.381 -4.363 1.00 0.00 H new ATOM 0 HB THR A 22 5.487 -0.281 -2.279 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.487 0.611 -3.142 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.709 -0.947 -1.423 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.532 -2.280 -1.369 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.775 -2.242 -2.642 1.00 0.00 H new ATOM 315 N CYS A 23 3.234 -2.058 -2.483 1.00 0.00 N ATOM 316 CA CYS A 23 2.229 -2.821 -1.771 1.00 0.00 C ATOM 317 C CYS A 23 1.521 -3.832 -2.679 1.00 0.00 C ATOM 318 O CYS A 23 0.976 -4.798 -2.156 1.00 0.00 O ATOM 319 CB CYS A 23 1.159 -1.915 -1.154 1.00 0.00 C ATOM 320 SG CYS A 23 1.530 -0.471 -0.114 1.00 0.00 S ATOM 0 H CYS A 23 3.026 -1.061 -2.541 1.00 0.00 H new ATOM 0 HA CYS A 23 2.768 -3.350 -0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.556 -1.546 -1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.517 -2.564 -0.558 1.00 0.00 H new ATOM 325 N THR A 24 1.496 -3.669 -4.006 1.00 0.00 N ATOM 326 CA THR A 24 0.729 -4.562 -4.863 1.00 0.00 C ATOM 327 C THR A 24 1.574 -5.589 -5.615 1.00 0.00 C ATOM 328 O THR A 24 0.982 -6.496 -6.209 1.00 0.00 O ATOM 329 CB THR A 24 -0.249 -3.799 -5.774 1.00 0.00 C ATOM 330 OG1 THR A 24 0.404 -2.970 -6.704 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.298 -2.976 -5.017 1.00 0.00 C ATOM 0 H THR A 24 1.996 -2.931 -4.502 1.00 0.00 H new ATOM 0 HA THR A 24 0.121 -5.160 -4.185 1.00 0.00 H new ATOM 0 HB THR A 24 -0.772 -4.592 -6.308 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.262 -2.511 -7.257 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.948 -2.469 -5.731 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.895 -3.637 -4.389 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.798 -2.236 -4.392 1.00 0.00 H new ATOM 339 N THR A 25 2.909 -5.517 -5.560 1.00 0.00 N ATOM 340 CA THR A 25 3.794 -6.444 -6.264 1.00 0.00 C ATOM 341 C THR A 25 4.725 -7.125 -5.245 1.00 0.00 C ATOM 342 O THR A 25 4.999 -6.539 -4.192 1.00 0.00 O ATOM 343 CB THR A 25 4.511 -5.719 -7.421 1.00 0.00 C ATOM 344 OG1 THR A 25 5.436 -4.736 -6.985 1.00 0.00 O ATOM 345 CG2 THR A 25 3.542 -5.023 -8.388 1.00 0.00 C ATOM 0 H THR A 25 3.406 -4.808 -5.021 1.00 0.00 H new ATOM 0 HA THR A 25 3.231 -7.246 -6.741 1.00 0.00 H new ATOM 0 HB THR A 25 5.040 -6.524 -7.931 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.949 -3.959 -6.639 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.108 -4.531 -9.179 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.872 -5.762 -8.827 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.957 -4.280 -7.845 1.00 0.00 H new ATOM 353 N PRO A 26 5.197 -8.364 -5.486 1.00 0.00 N ATOM 354 CA PRO A 26 5.842 -9.167 -4.450 1.00 0.00 C ATOM 355 C PRO A 26 7.123 -8.502 -3.948 1.00 0.00 C ATOM 356 O PRO A 26 7.855 -7.889 -4.730 1.00 0.00 O ATOM 357 CB PRO A 26 6.111 -10.537 -5.077 1.00 0.00 C ATOM 358 CG PRO A 26 6.134 -10.243 -6.573 1.00 0.00 C ATOM 359 CD PRO A 26 5.105 -9.125 -6.722 1.00 0.00 C ATOM 0 HA PRO A 26 5.205 -9.267 -3.571 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.057 -10.956 -4.735 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.333 -11.256 -4.821 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.123 -9.928 -6.907 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.864 -11.120 -7.160 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.323 -8.500 -7.588 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.102 -9.528 -6.864 1.00 0.00 H new ATOM 367 N GLY A 27 7.404 -8.627 -2.654 1.00 0.00 N ATOM 368 CA GLY A 27 8.523 -7.960 -2.017 1.00 0.00 C ATOM 369 C GLY A 27 8.424 -8.039 -0.502 1.00 0.00 C ATOM 370 O GLY A 27 7.603 -8.764 0.062 1.00 0.00 O ATOM 0 H GLY A 27 6.852 -9.201 -2.016 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.456 -8.416 -2.347 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.551 -6.916 -2.328 1.00 0.00 H new ATOM 374 N GLN A 28 9.286 -7.284 0.175 1.00 0.00 N ATOM 375 CA GLN A 28 9.357 -7.211 1.630 1.00 0.00 C ATOM 376 C GLN A 28 8.052 -6.758 2.287 1.00 0.00 C ATOM 377 O GLN A 28 7.740 -7.225 3.387 1.00 0.00 O ATOM 378 CB GLN A 28 10.555 -6.347 2.050 1.00 0.00 C ATOM 379 CG GLN A 28 10.693 -4.964 1.393 1.00 0.00 C ATOM 380 CD GLN A 28 9.892 -3.847 2.035 1.00 0.00 C ATOM 381 OE1 GLN A 28 9.954 -3.638 3.244 1.00 0.00 O ATOM 382 NE2 GLN A 28 9.163 -3.092 1.234 1.00 0.00 N ATOM 0 H GLN A 28 9.974 -6.690 -0.288 1.00 0.00 H new ATOM 0 HA GLN A 28 9.510 -8.225 1.999 1.00 0.00 H new ATOM 0 HB2 GLN A 28 10.505 -6.204 3.129 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.465 -6.910 1.844 1.00 0.00 H new ATOM 0 HG2 GLN A 28 11.746 -4.682 1.401 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.393 -5.047 0.348 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.132 -3.291 0.234 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.631 -2.310 1.615 1.00 0.00 H new ATOM 391 N THR A 29 7.277 -5.901 1.621 1.00 0.00 N ATOM 392 CA THR A 29 5.943 -5.528 2.051 1.00 0.00 C ATOM 393 C THR A 29 5.124 -5.376 0.764 1.00 0.00 C ATOM 394 O THR A 29 5.060 -4.281 0.200 1.00 0.00 O ATOM 395 CB THR A 29 5.960 -4.260 2.936 1.00 0.00 C ATOM 396 OG1 THR A 29 6.430 -3.134 2.221 1.00 0.00 O ATOM 397 CG2 THR A 29 6.806 -4.387 4.204 1.00 0.00 C ATOM 0 H THR A 29 7.569 -5.444 0.757 1.00 0.00 H new ATOM 0 HA THR A 29 5.491 -6.283 2.694 1.00 0.00 H new ATOM 0 HB THR A 29 4.919 -4.133 3.232 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.055 -3.141 1.316 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.762 -3.454 4.765 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.419 -5.199 4.820 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.840 -4.599 3.932 1.00 0.00 H new ATOM 405 N CYS A 30 4.564 -6.479 0.270 1.00 0.00 N ATOM 406 CA CYS A 30 3.509 -6.455 -0.733 1.00 0.00 C ATOM 407 C CYS A 30 2.214 -6.138 0.007 1.00 0.00 C ATOM 408 O CYS A 30 2.224 -5.210 0.800 1.00 0.00 O ATOM 409 CB CYS A 30 3.509 -7.763 -1.531 1.00 0.00 C ATOM 410 SG CYS A 30 2.363 -7.804 -2.930 1.00 0.00 S ATOM 0 H CYS A 30 4.834 -7.419 0.559 1.00 0.00 H new ATOM 0 HA CYS A 30 3.654 -5.686 -1.492 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.518 -7.945 -1.901 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.264 -8.583 -0.856 1.00 0.00 H new ATOM 0 HG CYS A 30 1.638 -8.881 -2.865 1.00 0.00 H new ATOM 415 N TYR A 31 1.140 -6.896 -0.202 1.00 0.00 N ATOM 416 CA TYR A 31 -0.195 -6.782 0.375 1.00 0.00 C ATOM 417 C TYR A 31 -0.192 -6.140 1.764 1.00 0.00 C ATOM 418 O TYR A 31 -0.895 -5.173 2.013 1.00 0.00 O ATOM 419 CB TYR A 31 -0.770 -8.202 0.361 1.00 0.00 C ATOM 420 CG TYR A 31 -2.136 -8.423 0.964 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.281 -8.637 2.347 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.261 -8.481 0.127 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.538 -8.965 2.882 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.527 -8.751 0.660 1.00 0.00 C ATOM 425 CZ TYR A 31 -4.669 -9.024 2.035 1.00 0.00 C ATOM 426 OH TYR A 31 -5.897 -9.370 2.502 1.00 0.00 O ATOM 0 H TYR A 31 1.190 -7.686 -0.846 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.821 -6.105 -0.206 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.805 -8.537 -0.676 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.067 -8.851 0.882 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.424 -8.549 2.999 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.149 -8.316 -0.935 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.640 -9.172 3.937 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.395 -8.750 0.017 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.544 -9.352 1.766 1.00 0.00 H new ATOM 436 N THR A 32 0.663 -6.589 2.675 1.00 0.00 N ATOM 437 CA THR A 32 0.703 -6.021 4.017 1.00 0.00 C ATOM 438 C THR A 32 0.915 -4.488 4.046 1.00 0.00 C ATOM 439 O THR A 32 0.302 -3.795 4.856 1.00 0.00 O ATOM 440 CB THR A 32 1.776 -6.735 4.840 1.00 0.00 C ATOM 441 OG1 THR A 32 1.837 -8.134 4.580 1.00 0.00 O ATOM 442 CG2 THR A 32 1.435 -6.501 6.305 1.00 0.00 C ATOM 0 H THR A 32 1.334 -7.340 2.511 1.00 0.00 H new ATOM 0 HA THR A 32 -0.281 -6.183 4.458 1.00 0.00 H new ATOM 0 HB THR A 32 2.754 -6.334 4.572 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.539 -8.539 5.131 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.176 -6.994 6.934 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.437 -5.431 6.513 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.448 -6.910 6.519 1.00 0.00 H new ATOM 450 N CYS A 33 1.733 -3.936 3.149 1.00 0.00 N ATOM 451 CA CYS A 33 1.964 -2.505 2.971 1.00 0.00 C ATOM 452 C CYS A 33 0.664 -1.751 2.710 1.00 0.00 C ATOM 453 O CYS A 33 0.543 -0.660 3.252 1.00 0.00 O ATOM 454 CB CYS A 33 3.041 -2.319 1.882 1.00 0.00 C ATOM 455 SG CYS A 33 3.250 -0.800 0.922 1.00 0.00 S ATOM 0 H CYS A 33 2.277 -4.502 2.498 1.00 0.00 H new ATOM 0 HA CYS A 33 2.344 -2.060 3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.999 -2.509 2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.884 -3.119 1.158 1.00 0.00 H new ATOM 460 N CYS A 34 -0.325 -2.349 2.024 1.00 0.00 N ATOM 461 CA CYS A 34 -1.674 -1.791 1.852 1.00 0.00 C ATOM 462 C CYS A 34 -2.244 -1.265 3.179 1.00 0.00 C ATOM 463 O CYS A 34 -2.854 -0.193 3.218 1.00 0.00 O ATOM 464 CB CYS A 34 -2.629 -2.820 1.266 1.00 0.00 C ATOM 465 SG CYS A 34 -2.184 -3.429 -0.386 1.00 0.00 S ATOM 0 H CYS A 34 -0.205 -3.252 1.565 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.579 -0.957 1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.686 -3.670 1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.626 -2.382 1.219 1.00 0.00 H new ATOM 470 N SER A 35 -1.994 -2.022 4.250 1.00 0.00 N ATOM 471 CA SER A 35 -2.473 -1.843 5.609 1.00 0.00 C ATOM 472 C SER A 35 -1.594 -0.919 6.459 1.00 0.00 C ATOM 473 O SER A 35 -2.069 -0.333 7.435 1.00 0.00 O ATOM 474 CB SER A 35 -2.538 -3.235 6.248 1.00 0.00 C ATOM 475 OG SER A 35 -3.839 -3.626 6.629 1.00 0.00 O ATOM 0 H SER A 35 -1.398 -2.846 4.174 1.00 0.00 H new ATOM 0 HA SER A 35 -3.448 -1.358 5.569 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.140 -3.966 5.545 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.892 -3.252 7.126 1.00 0.00 H new ATOM 0 HG SER A 35 -3.808 -4.521 7.027 1.00 0.00 H new ATOM 481 N SER A 36 -0.327 -0.758 6.099 1.00 0.00 N ATOM 482 CA SER A 36 0.664 0.035 6.813 1.00 0.00 C ATOM 483 C SER A 36 1.309 0.995 5.805 1.00 0.00 C ATOM 484 O SER A 36 2.530 1.018 5.624 1.00 0.00 O ATOM 485 CB SER A 36 1.655 -0.903 7.510 1.00 0.00 C ATOM 486 OG SER A 36 1.009 -1.648 8.534 1.00 0.00 O ATOM 0 H SER A 36 0.055 -1.198 5.262 1.00 0.00 H new ATOM 0 HA SER A 36 0.222 0.641 7.604 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.094 -1.584 6.780 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.473 -0.323 7.937 1.00 0.00 H new ATOM 0 HG SER A 36 1.658 -2.242 8.966 1.00 0.00 H new ATOM 492 N CYS A 37 0.457 1.736 5.090 1.00 0.00 N ATOM 493 CA CYS A 37 0.830 2.843 4.225 1.00 0.00 C ATOM 494 C CYS A 37 -0.377 3.741 3.849 1.00 0.00 C ATOM 495 O CYS A 37 -0.151 4.894 3.464 1.00 0.00 O ATOM 496 CB CYS A 37 1.530 2.289 2.955 1.00 0.00 C ATOM 497 SG CYS A 37 2.036 3.550 1.769 1.00 0.00 S ATOM 0 H CYS A 37 -0.549 1.569 5.103 1.00 0.00 H new ATOM 0 HA CYS A 37 1.521 3.481 4.776 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.409 1.721 3.259 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.855 1.591 2.459 1.00 0.00 H new ATOM 502 N PHE A 38 -1.629 3.247 3.887 1.00 0.00 N ATOM 503 CA PHE A 38 -2.827 3.963 3.417 1.00 0.00 C ATOM 504 C PHE A 38 -3.941 3.923 4.469 1.00 0.00 C ATOM 505 O PHE A 38 -3.998 3.023 5.314 1.00 0.00 O ATOM 506 CB PHE A 38 -3.353 3.389 2.079 1.00 0.00 C ATOM 507 CG PHE A 38 -2.693 3.834 0.767 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.310 4.054 0.618 1.00 0.00 C ATOM 509 CD2 PHE A 38 -3.495 3.977 -0.374 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.744 4.452 -0.605 1.00 0.00 C ATOM 511 CE2 PHE A 38 -2.947 4.387 -1.595 1.00 0.00 C ATOM 512 CZ PHE A 38 -1.571 4.636 -1.719 1.00 0.00 C ATOM 0 H PHE A 38 -1.839 2.319 4.254 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.530 4.999 3.251 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.276 2.303 2.134 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.414 3.630 2.012 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.663 3.912 1.471 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.553 3.767 -0.310 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.321 4.615 -0.685 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.591 4.513 -2.453 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.157 4.965 -2.661 1.00 0.00 H new ATOM 522 N ASP A 39 -4.892 4.862 4.394 1.00 0.00 N ATOM 523 CA ASP A 39 -6.156 4.772 5.130 1.00 0.00 C ATOM 524 C ASP A 39 -6.842 3.473 4.781 1.00 0.00 C ATOM 525 O ASP A 39 -6.693 2.969 3.673 1.00 0.00 O ATOM 526 CB ASP A 39 -7.204 5.816 4.720 1.00 0.00 C ATOM 527 CG ASP A 39 -6.853 7.279 4.914 1.00 0.00 C ATOM 528 OD1 ASP A 39 -6.250 7.884 4.009 1.00 0.00 O ATOM 529 OD2 ASP A 39 -7.350 7.860 5.909 1.00 0.00 O ATOM 0 H ASP A 39 -4.806 5.703 3.823 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.869 4.896 6.174 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.435 5.663 3.666 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.117 5.613 5.280 1.00 0.00 H new ATOM 534 N VAL A 40 -7.758 3.064 5.646 1.00 0.00 N ATOM 535 CA VAL A 40 -8.692 1.982 5.434 1.00 0.00 C ATOM 536 C VAL A 40 -9.336 2.016 4.032 1.00 0.00 C ATOM 537 O VAL A 40 -9.476 0.981 3.379 1.00 0.00 O ATOM 538 CB VAL A 40 -9.708 2.033 6.587 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.496 3.357 6.640 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.661 0.843 6.512 1.00 0.00 C ATOM 0 H VAL A 40 -7.871 3.504 6.559 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.176 1.022 5.448 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.134 1.977 7.512 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.196 3.331 7.475 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.803 4.188 6.774 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -11.047 3.490 5.709 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.373 0.895 7.335 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.199 0.867 5.564 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.092 -0.084 6.582 1.00 0.00 H new ATOM 550 N VAL A 41 -9.709 3.205 3.549 1.00 0.00 N ATOM 551 CA VAL A 41 -10.401 3.382 2.279 1.00 0.00 C ATOM 552 C VAL A 41 -9.489 2.907 1.141 1.00 0.00 C ATOM 553 O VAL A 41 -9.953 2.248 0.207 1.00 0.00 O ATOM 554 CB VAL A 41 -10.821 4.864 2.113 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.851 5.025 0.986 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.437 5.448 3.398 1.00 0.00 C ATOM 0 H VAL A 41 -9.534 4.081 4.040 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.311 2.783 2.253 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.905 5.405 1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -12.127 6.075 0.893 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.420 4.678 0.047 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.738 4.436 1.217 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.714 6.488 3.228 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.324 4.876 3.669 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.709 5.394 4.208 1.00 0.00 H new ATOM 566 N GLY A 42 -8.194 3.212 1.214 1.00 0.00 N ATOM 567 CA GLY A 42 -7.241 2.876 0.177 1.00 0.00 C ATOM 568 C GLY A 42 -6.571 1.539 0.435 1.00 0.00 C ATOM 569 O GLY A 42 -6.176 0.869 -0.509 1.00 0.00 O ATOM 0 H GLY A 42 -7.781 3.704 2.006 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.749 2.847 -0.787 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.482 3.656 0.115 1.00 0.00 H new ATOM 573 N GLU A 43 -6.467 1.127 1.692 1.00 0.00 N ATOM 574 CA GLU A 43 -6.024 -0.181 2.152 1.00 0.00 C ATOM 575 C GLU A 43 -6.844 -1.242 1.437 1.00 0.00 C ATOM 576 O GLU A 43 -6.248 -2.045 0.729 1.00 0.00 O ATOM 577 CB GLU A 43 -6.180 -0.263 3.680 1.00 0.00 C ATOM 578 CG GLU A 43 -5.979 -1.651 4.302 1.00 0.00 C ATOM 579 CD GLU A 43 -6.272 -1.642 5.817 1.00 0.00 C ATOM 580 OE1 GLU A 43 -5.632 -0.885 6.594 1.00 0.00 O ATOM 581 OE2 GLU A 43 -7.176 -2.403 6.235 1.00 0.00 O ATOM 0 H GLU A 43 -6.707 1.741 2.470 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.971 -0.345 1.922 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.467 0.424 4.136 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.177 0.091 3.943 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.633 -2.370 3.809 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.955 -1.982 4.131 1.00 0.00 H new ATOM 588 N GLN A 44 -8.181 -1.189 1.514 1.00 0.00 N ATOM 589 CA GLN A 44 -9.064 -2.165 0.910 1.00 0.00 C ATOM 590 C GLN A 44 -8.844 -2.153 -0.603 1.00 0.00 C ATOM 591 O GLN A 44 -8.779 -3.206 -1.236 1.00 0.00 O ATOM 592 CB GLN A 44 -10.498 -1.758 1.307 1.00 0.00 C ATOM 593 CG GLN A 44 -11.558 -2.764 0.859 1.00 0.00 C ATOM 594 CD GLN A 44 -11.637 -4.025 1.724 1.00 0.00 C ATOM 595 OE1 GLN A 44 -10.708 -4.374 2.452 1.00 0.00 O ATOM 596 NE2 GLN A 44 -12.740 -4.757 1.647 1.00 0.00 N ATOM 0 H GLN A 44 -8.677 -0.448 2.010 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.875 -3.183 1.249 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.549 -1.645 2.390 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.725 -0.784 0.873 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -12.532 -2.274 0.863 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -11.352 -3.056 -0.171 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -13.506 -4.462 1.042 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -12.822 -5.615 2.193 1.00 0.00 H new ATOM 605 N ALA A 45 -8.709 -0.957 -1.190 1.00 0.00 N ATOM 606 CA ALA A 45 -8.497 -0.806 -2.620 1.00 0.00 C ATOM 607 C ALA A 45 -7.151 -1.393 -3.078 1.00 0.00 C ATOM 608 O ALA A 45 -7.038 -1.889 -4.200 1.00 0.00 O ATOM 609 CB ALA A 45 -8.635 0.662 -3.025 1.00 0.00 C ATOM 0 H ALA A 45 -8.745 -0.074 -0.681 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.270 -1.380 -3.130 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.474 0.760 -4.099 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.635 1.016 -2.775 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -7.895 1.258 -2.491 1.00 0.00 H new ATOM 615 N CYS A 46 -6.138 -1.347 -2.219 1.00 0.00 N ATOM 616 CA CYS A 46 -4.820 -1.893 -2.462 1.00 0.00 C ATOM 617 C CYS A 46 -4.850 -3.402 -2.254 1.00 0.00 C ATOM 618 O CYS A 46 -4.437 -4.104 -3.172 1.00 0.00 O ATOM 619 CB CYS A 46 -3.825 -1.164 -1.560 1.00 0.00 C ATOM 620 SG CYS A 46 -2.126 -1.767 -1.557 1.00 0.00 S ATOM 0 H CYS A 46 -6.222 -0.910 -1.301 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.499 -1.736 -3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.811 -0.114 -1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.201 -1.206 -0.538 1.00 0.00 H new ATOM 625 N GLN A 47 -5.379 -3.921 -1.136 1.00 0.00 N ATOM 626 CA GLN A 47 -5.552 -5.355 -0.905 1.00 0.00 C ATOM 627 C GLN A 47 -6.219 -6.044 -2.113 1.00 0.00 C ATOM 628 O GLN A 47 -5.803 -7.137 -2.492 1.00 0.00 O ATOM 629 CB GLN A 47 -6.333 -5.643 0.392 1.00 0.00 C ATOM 630 CG GLN A 47 -5.776 -5.204 1.768 1.00 0.00 C ATOM 631 CD GLN A 47 -4.354 -5.652 2.124 1.00 0.00 C ATOM 632 OE1 GLN A 47 -3.515 -5.798 1.255 1.00 0.00 O ATOM 633 NE2 GLN A 47 -4.021 -5.816 3.402 1.00 0.00 N ATOM 0 H GLN A 47 -5.702 -3.345 -0.359 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.554 -5.776 -0.784 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.315 -5.183 0.283 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.489 -6.721 0.439 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -5.809 -4.115 1.814 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.450 -5.576 2.539 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.723 -5.694 4.132 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.064 -6.064 3.652 1.00 0.00 H new ATOM 642 N MET A 48 -7.196 -5.412 -2.779 1.00 0.00 N ATOM 643 CA MET A 48 -7.861 -5.966 -3.971 1.00 0.00 C ATOM 644 C MET A 48 -7.077 -5.835 -5.287 1.00 0.00 C ATOM 645 O MET A 48 -7.553 -6.230 -6.353 1.00 0.00 O ATOM 646 CB MET A 48 -9.239 -5.328 -4.151 1.00 0.00 C ATOM 647 CG MET A 48 -9.184 -3.862 -4.585 1.00 0.00 C ATOM 648 SD MET A 48 -10.577 -3.218 -5.545 1.00 0.00 S ATOM 649 CE MET A 48 -9.771 -1.721 -6.179 1.00 0.00 C ATOM 0 H MET A 48 -7.551 -4.496 -2.505 1.00 0.00 H new ATOM 0 HA MET A 48 -7.934 -7.035 -3.771 1.00 0.00 H new ATOM 0 HB2 MET A 48 -9.799 -5.897 -4.893 1.00 0.00 H new ATOM 0 HB3 MET A 48 -9.789 -5.400 -3.212 1.00 0.00 H new ATOM 0 HG2 MET A 48 -9.083 -3.250 -3.689 1.00 0.00 H new ATOM 0 HG3 MET A 48 -8.277 -3.720 -5.172 1.00 0.00 H new ATOM 0 HE1 MET A 48 -10.357 -1.313 -7.002 1.00 0.00 H new ATOM 0 HE2 MET A 48 -9.700 -0.981 -5.382 1.00 0.00 H new ATOM 0 HE3 MET A 48 -8.771 -1.969 -6.534 1.00 0.00 H new ATOM 659 N SER A 49 -5.946 -5.150 -5.248 1.00 0.00 N ATOM 660 CA SER A 49 -4.994 -5.011 -6.349 1.00 0.00 C ATOM 661 C SER A 49 -3.723 -5.828 -6.072 1.00 0.00 C ATOM 662 O SER A 49 -2.945 -6.091 -6.995 1.00 0.00 O ATOM 663 CB SER A 49 -4.685 -3.523 -6.585 1.00 0.00 C ATOM 664 OG SER A 49 -4.050 -3.301 -7.845 1.00 0.00 O ATOM 0 H SER A 49 -5.648 -4.650 -4.410 1.00 0.00 H new ATOM 0 HA SER A 49 -5.436 -5.410 -7.262 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.611 -2.949 -6.540 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.042 -3.155 -5.785 1.00 0.00 H new ATOM 0 HG SER A 49 -3.474 -4.064 -8.060 1.00 0.00 H new ATOM 670 N ALA A 50 -3.477 -6.181 -4.810 1.00 0.00 N ATOM 671 CA ALA A 50 -2.195 -6.636 -4.322 1.00 0.00 C ATOM 672 C ALA A 50 -2.004 -8.118 -4.581 1.00 0.00 C ATOM 673 O ALA A 50 -2.635 -8.955 -3.933 1.00 0.00 O ATOM 674 CB ALA A 50 -2.065 -6.282 -2.839 1.00 0.00 C ATOM 0 H ALA A 50 -4.193 -6.154 -4.084 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.398 -6.128 -4.865 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.099 -6.624 -2.467 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.140 -5.202 -2.715 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.863 -6.768 -2.278 1.00 0.00 H new ATOM 680 N GLN A 51 -1.139 -8.441 -5.539 1.00 0.00 N ATOM 681 CA GLN A 51 -0.909 -9.795 -5.995 1.00 0.00 C ATOM 682 C GLN A 51 0.587 -10.051 -5.918 1.00 0.00 C ATOM 683 O GLN A 51 1.337 -9.918 -6.888 1.00 0.00 O ATOM 684 CB GLN A 51 -1.509 -10.007 -7.386 1.00 0.00 C ATOM 685 CG GLN A 51 -3.040 -9.924 -7.324 1.00 0.00 C ATOM 686 CD GLN A 51 -3.703 -9.992 -8.693 1.00 0.00 C ATOM 687 OE1 GLN A 51 -3.238 -10.652 -9.624 1.00 0.00 O ATOM 688 NE2 GLN A 51 -4.804 -9.283 -8.846 1.00 0.00 N ATOM 0 H GLN A 51 -0.570 -7.749 -6.026 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.413 -10.526 -5.363 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.125 -9.254 -8.074 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -1.206 -10.979 -7.776 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -3.416 -10.738 -6.705 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.327 -8.993 -6.835 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -5.175 -8.742 -8.065 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -5.285 -9.275 -9.746 1.00 0.00 H new ATOM 697 N CYS A 52 0.992 -10.436 -4.716 1.00 0.00 N ATOM 698 CA CYS A 52 2.163 -11.241 -4.485 1.00 0.00 C ATOM 699 C CYS A 52 1.816 -12.603 -5.048 1.00 0.00 C ATOM 700 O CYS A 52 0.879 -13.251 -4.527 1.00 0.00 O ATOM 701 CB CYS A 52 2.529 -11.287 -2.993 1.00 0.00 C ATOM 702 SG CYS A 52 1.218 -10.848 -1.825 1.00 0.00 S ATOM 0 H CYS A 52 0.497 -10.186 -3.860 1.00 0.00 H new ATOM 0 HA CYS A 52 3.050 -10.833 -4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 52 2.873 -12.294 -2.757 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.372 -10.616 -2.828 1.00 0.00 H new ATOM 0 HG CYS A 52 0.143 -11.523 -2.106 1.00 0.00 H new TER 707 CYS A 52