USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 214 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 12 CYS SG : rot -78:sc= 0.888 USER MOD Set 1.2: A 30 CYS SG : rot 79:sc= -1.33 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.841 USER MOD Single : A 11 THR OG1 : rot 95:sc= 0.674 USER MOD Single : A 13 HIS : no HD1:sc= -1.13! C(o=-1.1!,f=-4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -2.55 K(o=-2.5,f=-5.9!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -105:sc= 0.584 (180deg=-0.0141) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 1.951 2.835 -5.990 1.00 10.00 N ATOM 31 CA ALA A 3 2.063 2.607 -7.440 1.00 10.00 C ATOM 32 C ALA A 3 0.696 2.702 -8.109 1.00 10.00 C ATOM 33 O ALA A 3 0.246 3.807 -8.361 1.00 10.00 O ATOM 34 CB ALA A 3 2.727 1.251 -7.736 1.00 10.00 C ATOM 0 HA ALA A 3 2.699 3.388 -7.856 1.00 10.00 H new ATOM 0 HB1 ALA A 3 2.797 1.108 -8.814 1.00 10.00 H new ATOM 0 HB2 ALA A 3 3.727 1.233 -7.302 1.00 10.00 H new ATOM 0 HB3 ALA A 3 2.128 0.450 -7.302 1.00 10.00 H new ATOM 40 N GLN A 4 -0.008 1.579 -8.285 1.00 10.00 N ATOM 41 CA GLN A 4 -1.353 1.511 -8.865 1.00 10.00 C ATOM 42 C GLN A 4 -2.339 2.439 -8.149 1.00 10.00 C ATOM 43 O GLN A 4 -3.268 2.949 -8.755 1.00 10.00 O ATOM 44 CB GLN A 4 -1.852 0.060 -8.797 1.00 10.00 C ATOM 45 CG GLN A 4 -1.159 -0.843 -9.834 1.00 10.00 C ATOM 46 CD GLN A 4 -0.609 -2.111 -9.198 1.00 10.00 C ATOM 47 OE1 GLN A 4 -1.250 -3.140 -9.125 1.00 10.00 O ATOM 48 NE2 GLN A 4 0.592 -2.064 -8.667 1.00 10.00 N ATOM 0 H GLN A 4 0.354 0.663 -8.019 1.00 10.00 H new ATOM 0 HA GLN A 4 -1.294 1.845 -9.901 1.00 10.00 H new ATOM 0 HB2 GLN A 4 -1.676 -0.336 -7.797 1.00 10.00 H new ATOM 0 HB3 GLN A 4 -2.929 0.040 -8.963 1.00 10.00 H new ATOM 0 HG2 GLN A 4 -1.868 -1.107 -10.618 1.00 10.00 H new ATOM 0 HG3 GLN A 4 -0.347 -0.293 -10.311 1.00 10.00 H new ATOM 0 HE21 GLN A 4 1.141 -1.206 -8.722 1.00 10.00 H new ATOM 0 HE22 GLN A 4 0.976 -2.886 -8.200 1.00 10.00 H new ATOM 57 N PHE A 5 -2.076 2.699 -6.870 1.00 10.00 N ATOM 58 CA PHE A 5 -2.784 3.656 -6.047 1.00 10.00 C ATOM 59 C PHE A 5 -2.271 5.070 -6.228 1.00 10.00 C ATOM 60 O PHE A 5 -3.063 5.970 -6.426 1.00 10.00 O ATOM 61 CB PHE A 5 -2.601 3.240 -4.595 1.00 10.00 C ATOM 62 CG PHE A 5 -3.543 3.959 -3.667 1.00 10.00 C ATOM 63 CD1 PHE A 5 -3.328 5.306 -3.304 1.00 10.00 C ATOM 64 CD2 PHE A 5 -4.646 3.261 -3.152 1.00 10.00 C ATOM 65 CE1 PHE A 5 -4.228 5.949 -2.440 1.00 10.00 C ATOM 66 CE2 PHE A 5 -5.513 3.901 -2.256 1.00 10.00 C ATOM 67 CZ PHE A 5 -5.334 5.254 -1.929 1.00 10.00 C ATOM 0 H PHE A 5 -1.329 2.223 -6.364 1.00 10.00 H new ATOM 0 HA PHE A 5 -3.833 3.658 -6.342 1.00 10.00 H new ATOM 0 HB2 PHE A 5 -2.758 2.165 -4.506 1.00 10.00 H new ATOM 0 HB3 PHE A 5 -1.574 3.439 -4.290 1.00 10.00 H new ATOM 0 HD1 PHE A 5 -2.473 5.841 -3.690 1.00 10.00 H new ATOM 0 HD2 PHE A 5 -4.826 2.237 -3.444 1.00 10.00 H new ATOM 0 HE1 PHE A 5 -4.068 6.982 -2.168 1.00 10.00 H new ATOM 0 HE2 PHE A 5 -6.327 3.347 -1.813 1.00 10.00 H new ATOM 0 HZ PHE A 5 -6.043 5.757 -1.288 1.00 10.00 H new ATOM 77 N LYS A 6 -0.952 5.279 -6.190 1.00 10.00 N ATOM 78 CA LYS A 6 -0.341 6.592 -6.405 1.00 10.00 C ATOM 79 C LYS A 6 -0.720 7.175 -7.760 1.00 10.00 C ATOM 80 O LYS A 6 -0.842 8.378 -7.871 1.00 10.00 O ATOM 81 CB LYS A 6 1.185 6.510 -6.241 1.00 10.00 C ATOM 82 CG LYS A 6 1.704 7.744 -5.493 1.00 10.00 C ATOM 83 CD LYS A 6 3.235 7.783 -5.517 1.00 10.00 C ATOM 84 CE LYS A 6 3.752 8.777 -4.470 1.00 10.00 C ATOM 85 NZ LYS A 6 5.214 8.978 -4.612 1.00 10.00 N ATOM 0 H LYS A 6 -0.275 4.538 -6.008 1.00 10.00 H new ATOM 0 HA LYS A 6 -0.731 7.269 -5.645 1.00 10.00 H new ATOM 0 HB2 LYS A 6 1.451 5.606 -5.694 1.00 10.00 H new ATOM 0 HB3 LYS A 6 1.660 6.442 -7.220 1.00 10.00 H new ATOM 0 HG2 LYS A 6 1.304 8.649 -5.951 1.00 10.00 H new ATOM 0 HG3 LYS A 6 1.351 7.726 -4.462 1.00 10.00 H new ATOM 0 HD2 LYS A 6 3.635 6.789 -5.316 1.00 10.00 H new ATOM 0 HD3 LYS A 6 3.584 8.072 -6.508 1.00 10.00 H new ATOM 0 HE2 LYS A 6 3.237 9.731 -4.582 1.00 10.00 H new ATOM 0 HE3 LYS A 6 3.526 8.408 -3.469 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 5.543 9.654 -3.894 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 5.704 8.070 -4.482 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 5.423 9.351 -5.560 1.00 10.00 H new ATOM 99 N GLU A 7 -0.967 6.317 -8.741 1.00 10.00 N ATOM 100 CA GLU A 7 -1.438 6.691 -10.060 1.00 10.00 C ATOM 101 C GLU A 7 -2.917 7.004 -10.030 1.00 10.00 C ATOM 102 O GLU A 7 -3.314 7.978 -10.631 1.00 10.00 O ATOM 103 CB GLU A 7 -1.131 5.596 -11.099 1.00 10.00 C ATOM 104 CG GLU A 7 -0.168 6.088 -12.187 1.00 10.00 C ATOM 105 CD GLU A 7 -0.932 6.469 -13.453 1.00 10.00 C ATOM 106 OE1 GLU A 7 -1.209 5.546 -14.251 1.00 10.00 O ATOM 107 OE2 GLU A 7 -1.252 7.667 -13.571 1.00 10.00 O ATOM 0 H GLU A 7 -0.840 5.311 -8.633 1.00 10.00 H new ATOM 0 HA GLU A 7 -0.902 7.591 -10.361 1.00 10.00 H new ATOM 0 HB2 GLU A 7 -0.698 4.731 -10.597 1.00 10.00 H new ATOM 0 HB3 GLU A 7 -2.061 5.264 -11.561 1.00 10.00 H new ATOM 0 HG2 GLU A 7 0.392 6.949 -11.822 1.00 10.00 H new ATOM 0 HG3 GLU A 7 0.559 5.309 -12.416 1.00 10.00 H new ATOM 114 N CYS A 8 -3.733 6.269 -9.284 1.00 10.00 N ATOM 115 CA CYS A 8 -5.145 6.556 -9.151 1.00 10.00 C ATOM 116 C CYS A 8 -5.320 7.818 -8.338 1.00 10.00 C ATOM 117 O CYS A 8 -6.104 8.632 -8.731 1.00 10.00 O ATOM 118 CB CYS A 8 -5.847 5.399 -8.456 1.00 10.00 C ATOM 119 SG CYS A 8 -7.502 4.961 -9.045 1.00 10.00 S ATOM 0 H CYS A 8 -3.426 5.454 -8.754 1.00 10.00 H new ATOM 0 HA CYS A 8 -5.582 6.692 -10.140 1.00 10.00 H new ATOM 0 HB2 CYS A 8 -5.213 4.517 -8.544 1.00 10.00 H new ATOM 0 HB3 CYS A 8 -5.918 5.636 -7.394 1.00 10.00 H new ATOM 124 N TYR A 9 -4.584 8.063 -7.267 1.00 10.00 N ATOM 125 CA TYR A 9 -4.652 9.266 -6.452 1.00 10.00 C ATOM 126 C TYR A 9 -4.275 10.512 -7.240 1.00 10.00 C ATOM 127 O TYR A 9 -5.032 11.479 -7.248 1.00 10.00 O ATOM 128 CB TYR A 9 -3.697 9.069 -5.283 1.00 10.00 C ATOM 129 CG TYR A 9 -3.948 10.020 -4.156 1.00 10.00 C ATOM 130 CD1 TYR A 9 -3.414 11.321 -4.180 1.00 10.00 C ATOM 131 CD2 TYR A 9 -4.689 9.570 -3.059 1.00 10.00 C ATOM 132 CE1 TYR A 9 -3.593 12.161 -3.074 1.00 10.00 C ATOM 133 CE2 TYR A 9 -4.837 10.392 -1.946 1.00 10.00 C ATOM 134 CZ TYR A 9 -4.311 11.681 -1.959 1.00 10.00 C ATOM 135 OH TYR A 9 -4.568 12.463 -0.900 1.00 10.00 O ATOM 0 H TYR A 9 -3.890 7.398 -6.926 1.00 10.00 H new ATOM 0 HA TYR A 9 -5.675 9.419 -6.108 1.00 10.00 H new ATOM 0 HB2 TYR A 9 -3.788 8.047 -4.915 1.00 10.00 H new ATOM 0 HB3 TYR A 9 -2.672 9.192 -5.634 1.00 10.00 H new ATOM 0 HD1 TYR A 9 -2.870 11.670 -5.045 1.00 10.00 H new ATOM 0 HD2 TYR A 9 -5.144 8.591 -3.075 1.00 10.00 H new ATOM 0 HE1 TYR A 9 -3.187 13.162 -3.075 1.00 10.00 H new ATOM 0 HE2 TYR A 9 -5.360 10.030 -1.073 1.00 10.00 H new ATOM 0 HH TYR A 9 -5.075 11.954 -0.233 1.00 10.00 H new ATOM 145 N ASP A 10 -3.111 10.481 -7.896 1.00 10.00 N ATOM 146 CA ASP A 10 -2.603 11.600 -8.696 1.00 10.00 C ATOM 147 C ASP A 10 -3.558 11.898 -9.857 1.00 10.00 C ATOM 148 O ASP A 10 -4.067 13.011 -10.029 1.00 10.00 O ATOM 149 CB ASP A 10 -1.195 11.264 -9.230 1.00 10.00 C ATOM 150 CG ASP A 10 -0.313 12.495 -9.461 1.00 10.00 C ATOM 151 OD1 ASP A 10 -0.761 13.618 -9.129 1.00 10.00 O ATOM 152 OD2 ASP A 10 0.840 12.295 -9.899 1.00 10.00 O ATOM 0 H ASP A 10 -2.490 9.672 -7.887 1.00 10.00 H new ATOM 0 HA ASP A 10 -2.539 12.487 -8.066 1.00 10.00 H new ATOM 0 HB2 ASP A 10 -0.698 10.599 -8.524 1.00 10.00 H new ATOM 0 HB3 ASP A 10 -1.293 10.717 -10.168 1.00 10.00 H new ATOM 157 N THR A 11 -3.890 10.849 -10.608 1.00 10.00 N ATOM 158 CA THR A 11 -4.776 10.917 -11.774 1.00 10.00 C ATOM 159 C THR A 11 -6.201 11.270 -11.382 1.00 10.00 C ATOM 160 O THR A 11 -6.810 12.145 -11.995 1.00 10.00 O ATOM 161 CB THR A 11 -4.770 9.604 -12.550 1.00 10.00 C ATOM 162 OG1 THR A 11 -3.451 9.438 -12.964 1.00 10.00 O ATOM 163 CG2 THR A 11 -5.590 9.618 -13.829 1.00 10.00 C ATOM 0 H THR A 11 -3.545 9.908 -10.421 1.00 10.00 H new ATOM 0 HA THR A 11 -4.389 11.710 -12.414 1.00 10.00 H new ATOM 0 HB THR A 11 -5.185 8.832 -11.902 1.00 10.00 H new ATOM 0 HG1 THR A 11 -2.973 8.877 -12.318 1.00 10.00 H new ATOM 0 HG21 THR A 11 -5.527 8.643 -14.313 1.00 10.00 H new ATOM 0 HG22 THR A 11 -6.631 9.838 -13.592 1.00 10.00 H new ATOM 0 HG23 THR A 11 -5.202 10.383 -14.502 1.00 10.00 H new ATOM 171 N CYS A 12 -6.710 10.693 -10.294 1.00 10.00 N ATOM 172 CA CYS A 12 -7.992 11.051 -9.712 1.00 10.00 C ATOM 173 C CYS A 12 -7.937 12.522 -9.359 1.00 10.00 C ATOM 174 O CYS A 12 -8.821 13.237 -9.776 1.00 10.00 O ATOM 175 CB CYS A 12 -8.370 10.199 -8.495 1.00 10.00 C ATOM 176 SG CYS A 12 -10.027 10.492 -7.847 1.00 10.00 S ATOM 0 H CYS A 12 -6.229 9.950 -9.787 1.00 10.00 H new ATOM 0 HA CYS A 12 -8.776 10.853 -10.443 1.00 10.00 H new ATOM 0 HB2 CYS A 12 -8.282 9.147 -8.765 1.00 10.00 H new ATOM 0 HB3 CYS A 12 -7.647 10.385 -7.701 1.00 10.00 H new ATOM 0 HG CYS A 12 -10.032 11.589 -7.149 1.00 10.00 H new ATOM 181 N HIS A 13 -6.870 13.044 -8.739 1.00 10.00 N ATOM 182 CA HIS A 13 -6.723 14.470 -8.425 1.00 10.00 C ATOM 183 C HIS A 13 -6.837 15.370 -9.653 1.00 10.00 C ATOM 184 O HIS A 13 -7.368 16.473 -9.540 1.00 10.00 O ATOM 185 CB HIS A 13 -5.389 14.734 -7.732 1.00 10.00 C ATOM 186 CG HIS A 13 -5.451 15.900 -6.787 1.00 10.00 C ATOM 187 ND1 HIS A 13 -4.867 17.130 -7.000 1.00 10.00 N ATOM 188 CD2 HIS A 13 -6.030 15.898 -5.549 1.00 10.00 C ATOM 189 CE1 HIS A 13 -5.098 17.880 -5.899 1.00 10.00 C ATOM 190 NE2 HIS A 13 -5.815 17.154 -5.007 1.00 10.00 N ATOM 0 H HIS A 13 -6.075 12.480 -8.438 1.00 10.00 H new ATOM 0 HA HIS A 13 -7.549 14.717 -7.758 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -5.086 13.842 -7.184 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -4.623 14.921 -8.485 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -6.554 15.076 -5.084 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -4.764 18.897 -5.753 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -6.140 17.477 -4.095 1.00 10.00 H new ATOM 199 N LYS A 14 -6.319 14.928 -10.798 1.00 10.00 N ATOM 200 CA LYS A 14 -6.488 15.589 -12.094 1.00 10.00 C ATOM 201 C LYS A 14 -7.953 15.745 -12.481 1.00 10.00 C ATOM 202 O LYS A 14 -8.388 16.885 -12.622 1.00 10.00 O ATOM 203 CB LYS A 14 -5.684 14.836 -13.163 1.00 10.00 C ATOM 204 CG LYS A 14 -4.444 15.614 -13.587 1.00 10.00 C ATOM 205 CD LYS A 14 -4.742 16.556 -14.761 1.00 10.00 C ATOM 206 CE LYS A 14 -5.141 17.954 -14.269 1.00 10.00 C ATOM 207 NZ LYS A 14 -4.348 18.991 -14.975 1.00 10.00 N ATOM 0 H LYS A 14 -5.756 14.079 -10.853 1.00 10.00 H new ATOM 0 HA LYS A 14 -6.098 16.604 -12.015 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -5.387 13.861 -12.776 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -6.315 14.655 -14.033 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -4.070 16.192 -12.742 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -3.656 14.917 -13.870 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -3.863 16.631 -15.402 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -5.545 16.140 -15.369 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -6.205 18.119 -14.442 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -4.977 18.030 -13.194 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -4.627 19.933 -14.634 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -3.336 18.841 -14.789 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -4.525 18.927 -15.998 1.00 10.00 H new ATOM 221 N GLU A 15 -8.682 14.638 -12.605 1.00 10.00 N ATOM 222 CA GLU A 15 -10.141 14.654 -12.831 1.00 10.00 C ATOM 223 C GLU A 15 -10.934 15.150 -11.596 1.00 10.00 C ATOM 224 O GLU A 15 -12.121 15.425 -11.641 1.00 10.00 O ATOM 225 CB GLU A 15 -10.606 13.247 -13.235 1.00 10.00 C ATOM 226 CG GLU A 15 -11.929 13.311 -14.022 1.00 10.00 C ATOM 227 CD GLU A 15 -12.929 12.221 -13.603 1.00 10.00 C ATOM 228 OE1 GLU A 15 -13.224 12.119 -12.389 1.00 10.00 O ATOM 229 OE2 GLU A 15 -13.384 11.478 -14.502 1.00 10.00 O ATOM 0 H GLU A 15 -8.285 13.700 -12.553 1.00 10.00 H new ATOM 0 HA GLU A 15 -10.344 15.363 -13.634 1.00 10.00 H new ATOM 0 HB2 GLU A 15 -9.839 12.767 -13.843 1.00 10.00 H new ATOM 0 HB3 GLU A 15 -10.737 12.633 -12.344 1.00 10.00 H new ATOM 0 HG2 GLU A 15 -12.385 14.290 -13.877 1.00 10.00 H new ATOM 0 HG3 GLU A 15 -11.717 13.213 -15.087 1.00 10.00 H new ATOM 236 N CYS A 16 -10.273 15.339 -10.463 1.00 10.00 N ATOM 237 CA CYS A 16 -10.876 15.789 -9.239 1.00 10.00 C ATOM 238 C CYS A 16 -10.931 17.296 -9.245 1.00 10.00 C ATOM 239 O CYS A 16 -12.009 17.840 -9.171 1.00 10.00 O ATOM 240 CB CYS A 16 -10.122 15.318 -8.014 1.00 10.00 C ATOM 241 SG CYS A 16 -10.981 15.694 -6.492 1.00 10.00 S ATOM 0 H CYS A 16 -9.270 15.175 -10.379 1.00 10.00 H new ATOM 0 HA CYS A 16 -11.878 15.363 -9.186 1.00 10.00 H new ATOM 0 HB2 CYS A 16 -9.963 14.242 -8.081 1.00 10.00 H new ATOM 0 HB3 CYS A 16 -9.137 15.785 -7.996 1.00 10.00 H new ATOM 246 N SER A 17 -9.788 17.979 -9.321 1.00 10.00 N ATOM 247 CA SER A 17 -9.715 19.436 -9.432 1.00 10.00 C ATOM 248 C SER A 17 -10.516 19.966 -10.622 1.00 10.00 C ATOM 249 O SER A 17 -10.916 21.121 -10.577 1.00 10.00 O ATOM 250 CB SER A 17 -8.270 19.894 -9.605 1.00 10.00 C ATOM 251 OG SER A 17 -7.965 20.953 -8.718 1.00 10.00 O ATOM 0 H SER A 17 -8.873 17.528 -9.307 1.00 10.00 H new ATOM 0 HA SER A 17 -10.138 19.831 -8.508 1.00 10.00 H new ATOM 0 HB2 SER A 17 -7.595 19.057 -9.424 1.00 10.00 H new ATOM 0 HB3 SER A 17 -8.108 20.218 -10.633 1.00 10.00 H new ATOM 0 HG SER A 17 -7.033 21.229 -8.846 1.00 10.00 H new ATOM 257 N ASP A 18 -10.736 19.148 -11.661 1.00 10.00 N ATOM 258 CA ASP A 18 -11.680 19.404 -12.760 1.00 10.00 C ATOM 259 C ASP A 18 -13.072 19.794 -12.264 1.00 10.00 C ATOM 260 O ASP A 18 -13.638 20.756 -12.769 1.00 10.00 O ATOM 261 CB ASP A 18 -11.782 18.175 -13.664 1.00 10.00 C ATOM 262 CG ASP A 18 -13.045 18.197 -14.534 1.00 10.00 C ATOM 263 OD1 ASP A 18 -12.972 18.846 -15.600 1.00 10.00 O ATOM 264 OD2 ASP A 18 -14.057 17.599 -14.104 1.00 10.00 O ATOM 0 H ASP A 18 -10.245 18.260 -11.764 1.00 10.00 H new ATOM 0 HA ASP A 18 -11.287 20.251 -13.323 1.00 10.00 H new ATOM 0 HB2 ASP A 18 -10.902 18.124 -14.305 1.00 10.00 H new ATOM 0 HB3 ASP A 18 -11.782 17.274 -13.050 1.00 10.00 H new ATOM 269 N LYS A 19 -13.573 19.176 -11.190 1.00 10.00 N ATOM 270 CA LYS A 19 -14.821 19.549 -10.554 1.00 10.00 C ATOM 271 C LYS A 19 -14.851 20.994 -10.063 1.00 10.00 C ATOM 272 O LYS A 19 -15.903 21.459 -9.637 1.00 10.00 O ATOM 273 CB LYS A 19 -15.129 18.550 -9.427 1.00 10.00 C ATOM 274 CG LYS A 19 -16.247 17.572 -9.803 1.00 10.00 C ATOM 275 CD LYS A 19 -17.503 17.804 -8.962 1.00 10.00 C ATOM 276 CE LYS A 19 -17.735 16.607 -8.044 1.00 10.00 C ATOM 277 NZ LYS A 19 -18.864 16.889 -7.128 1.00 10.00 N ATOM 0 H LYS A 19 -13.107 18.390 -10.737 1.00 10.00 H new ATOM 0 HA LYS A 19 -15.606 19.501 -11.309 1.00 10.00 H new ATOM 0 HB2 LYS A 19 -14.226 17.990 -9.185 1.00 10.00 H new ATOM 0 HB3 LYS A 19 -15.415 19.097 -8.529 1.00 10.00 H new ATOM 0 HG2 LYS A 19 -16.490 17.685 -10.860 1.00 10.00 H new ATOM 0 HG3 LYS A 19 -15.899 16.549 -9.663 1.00 10.00 H new ATOM 0 HD2 LYS A 19 -17.393 18.713 -8.370 1.00 10.00 H new ATOM 0 HD3 LYS A 19 -18.366 17.949 -9.612 1.00 10.00 H new ATOM 0 HE2 LYS A 19 -17.949 15.718 -8.637 1.00 10.00 H new ATOM 0 HE3 LYS A 19 -16.833 16.397 -7.470 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 -19.018 16.071 -6.505 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 -18.643 17.726 -6.552 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 -19.725 17.068 -7.683 1.00 10.00 H new ATOM 291 N GLY A 20 -13.707 21.668 -10.046 1.00 10.00 N ATOM 292 CA GLY A 20 -13.498 23.041 -9.624 1.00 10.00 C ATOM 293 C GLY A 20 -13.394 23.156 -8.108 1.00 10.00 C ATOM 294 O GLY A 20 -13.413 24.252 -7.559 1.00 10.00 O ATOM 0 H GLY A 20 -12.837 21.232 -10.351 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -12.587 23.427 -10.081 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -14.321 23.660 -9.980 1.00 10.00 H new ATOM 298 N ASN A 21 -13.352 22.023 -7.409 1.00 10.00 N ATOM 299 CA ASN A 21 -13.117 21.944 -5.983 1.00 10.00 C ATOM 300 C ASN A 21 -11.672 22.326 -5.607 1.00 10.00 C ATOM 301 O ASN A 21 -10.790 22.541 -6.436 1.00 10.00 O ATOM 302 CB ASN A 21 -13.491 20.531 -5.490 1.00 10.00 C ATOM 303 CG ASN A 21 -12.871 19.418 -6.290 1.00 10.00 C ATOM 304 OD1 ASN A 21 -12.019 19.631 -7.115 1.00 10.00 O ATOM 305 ND2 ASN A 21 -13.271 18.193 -6.056 1.00 10.00 N ATOM 0 H ASN A 21 -13.486 21.109 -7.841 1.00 10.00 H new ATOM 0 HA ASN A 21 -13.751 22.675 -5.481 1.00 10.00 H new ATOM 0 HB2 ASN A 21 -13.187 20.429 -4.448 1.00 10.00 H new ATOM 0 HB3 ASN A 21 -14.575 20.423 -5.517 1.00 10.00 H new ATOM 0 HD21 ASN A 21 -12.861 17.415 -6.573 1.00 10.00 H new ATOM 0 HD22 ASN A 21 -13.992 18.017 -5.357 1.00 10.00 H new ATOM 312 N GLY A 22 -11.421 22.348 -4.299 1.00 10.00 N ATOM 313 CA GLY A 22 -10.093 22.607 -3.754 1.00 10.00 C ATOM 314 C GLY A 22 -9.226 21.358 -3.729 1.00 10.00 C ATOM 315 O GLY A 22 -9.731 20.245 -3.620 1.00 10.00 O ATOM 0 H GLY A 22 -12.134 22.186 -3.588 1.00 10.00 H new ATOM 0 HA2 GLY A 22 -9.602 23.376 -4.350 1.00 10.00 H new ATOM 0 HA3 GLY A 22 -10.188 23.001 -2.742 1.00 10.00 H new ATOM 319 N PHE A 23 -7.909 21.553 -3.682 1.00 10.00 N ATOM 320 CA PHE A 23 -6.896 20.501 -3.685 1.00 10.00 C ATOM 321 C PHE A 23 -7.002 19.576 -2.487 1.00 10.00 C ATOM 322 O PHE A 23 -7.078 18.376 -2.697 1.00 10.00 O ATOM 323 CB PHE A 23 -5.500 21.114 -3.658 1.00 10.00 C ATOM 324 CG PHE A 23 -5.319 22.255 -4.613 1.00 10.00 C ATOM 325 CD1 PHE A 23 -5.050 22.007 -5.970 1.00 10.00 C ATOM 326 CD2 PHE A 23 -5.466 23.573 -4.142 1.00 10.00 C ATOM 327 CE1 PHE A 23 -4.895 23.085 -6.855 1.00 10.00 C ATOM 328 CE2 PHE A 23 -5.321 24.648 -5.030 1.00 10.00 C ATOM 329 CZ PHE A 23 -5.026 24.405 -6.384 1.00 10.00 C ATOM 0 H PHE A 23 -7.503 22.488 -3.639 1.00 10.00 H new ATOM 0 HA PHE A 23 -7.067 19.925 -4.594 1.00 10.00 H new ATOM 0 HB2 PHE A 23 -5.286 21.462 -2.647 1.00 10.00 H new ATOM 0 HB3 PHE A 23 -4.769 20.339 -3.890 1.00 10.00 H new ATOM 0 HD1 PHE A 23 -4.963 20.992 -6.330 1.00 10.00 H new ATOM 0 HD2 PHE A 23 -5.689 23.755 -3.101 1.00 10.00 H new ATOM 0 HE1 PHE A 23 -4.675 22.902 -7.896 1.00 10.00 H new ATOM 0 HE2 PHE A 23 -5.436 25.662 -4.675 1.00 10.00 H new ATOM 0 HZ PHE A 23 -4.900 25.234 -7.064 1.00 10.00 H new ATOM 339 N THR A 24 -6.988 20.128 -1.271 1.00 10.00 N ATOM 340 CA THR A 24 -7.121 19.412 0.007 1.00 10.00 C ATOM 341 C THR A 24 -8.353 18.523 0.020 1.00 10.00 C ATOM 342 O THR A 24 -8.265 17.319 0.210 1.00 10.00 O ATOM 343 CB THR A 24 -7.157 20.421 1.168 1.00 10.00 C ATOM 344 OG1 THR A 24 -5.833 20.568 1.600 1.00 10.00 O ATOM 345 CG2 THR A 24 -8.082 20.041 2.333 1.00 10.00 C ATOM 0 H THR A 24 -6.879 21.134 -1.141 1.00 10.00 H new ATOM 0 HA THR A 24 -6.254 18.763 0.130 1.00 10.00 H new ATOM 0 HB THR A 24 -7.585 21.354 0.802 1.00 10.00 H new ATOM 0 HG1 THR A 24 -5.800 21.206 2.343 1.00 10.00 H new ATOM 0 HG21 THR A 24 -8.038 20.814 3.100 1.00 10.00 H new ATOM 0 HG22 THR A 24 -9.106 19.949 1.970 1.00 10.00 H new ATOM 0 HG23 THR A 24 -7.760 19.090 2.758 1.00 10.00 H new ATOM 353 N PHE A 25 -9.521 19.108 -0.230 1.00 10.00 N ATOM 354 CA PHE A 25 -10.758 18.358 -0.340 1.00 10.00 C ATOM 355 C PHE A 25 -10.649 17.292 -1.418 1.00 10.00 C ATOM 356 O PHE A 25 -11.112 16.182 -1.213 1.00 10.00 O ATOM 357 CB PHE A 25 -11.879 19.336 -0.680 1.00 10.00 C ATOM 358 CG PHE A 25 -13.173 18.650 -1.058 1.00 10.00 C ATOM 359 CD1 PHE A 25 -14.037 18.178 -0.053 1.00 10.00 C ATOM 360 CD2 PHE A 25 -13.490 18.435 -2.416 1.00 10.00 C ATOM 361 CE1 PHE A 25 -15.237 17.536 -0.404 1.00 10.00 C ATOM 362 CE2 PHE A 25 -14.697 17.804 -2.764 1.00 10.00 C ATOM 363 CZ PHE A 25 -15.572 17.358 -1.758 1.00 10.00 C ATOM 0 H PHE A 25 -9.631 20.114 -0.361 1.00 10.00 H new ATOM 0 HA PHE A 25 -10.967 17.855 0.604 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -12.057 19.987 0.176 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -11.559 19.974 -1.504 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -13.778 18.309 0.987 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -12.806 18.755 -3.188 1.00 10.00 H new ATOM 0 HE1 PHE A 25 -15.903 17.179 0.368 1.00 10.00 H new ATOM 0 HE2 PHE A 25 -14.952 17.662 -3.804 1.00 10.00 H new ATOM 0 HZ PHE A 25 -16.502 16.878 -2.025 1.00 10.00 H new ATOM 373 N CYS A 26 -10.035 17.619 -2.553 1.00 10.00 N ATOM 374 CA CYS A 26 -9.785 16.659 -3.582 1.00 10.00 C ATOM 375 C CYS A 26 -8.884 15.538 -3.123 1.00 10.00 C ATOM 376 O CYS A 26 -9.068 14.445 -3.595 1.00 10.00 O ATOM 377 CB CYS A 26 -9.126 17.316 -4.778 1.00 10.00 C ATOM 378 SG CYS A 26 -10.236 17.537 -6.121 1.00 10.00 S ATOM 0 H CYS A 26 -9.704 18.560 -2.768 1.00 10.00 H new ATOM 0 HA CYS A 26 -10.758 16.247 -3.849 1.00 10.00 H new ATOM 0 HB2 CYS A 26 -8.724 18.284 -4.480 1.00 10.00 H new ATOM 0 HB3 CYS A 26 -8.283 16.707 -5.104 1.00 10.00 H new ATOM 383 N GLU A 27 -7.923 15.789 -2.249 1.00 10.00 N ATOM 384 CA GLU A 27 -7.031 14.812 -1.661 1.00 10.00 C ATOM 385 C GLU A 27 -7.813 13.867 -0.779 1.00 10.00 C ATOM 386 O GLU A 27 -7.987 12.741 -1.204 1.00 10.00 O ATOM 387 CB GLU A 27 -5.916 15.486 -0.855 1.00 10.00 C ATOM 388 CG GLU A 27 -4.547 15.324 -1.507 1.00 10.00 C ATOM 389 CD GLU A 27 -3.390 15.134 -0.501 1.00 10.00 C ATOM 390 OE1 GLU A 27 -3.635 14.830 0.689 1.00 10.00 O ATOM 391 OE2 GLU A 27 -2.251 15.379 -0.953 1.00 10.00 O ATOM 0 H GLU A 27 -7.737 16.734 -1.914 1.00 10.00 H new ATOM 0 HA GLU A 27 -6.564 14.250 -2.470 1.00 10.00 H new ATOM 0 HB2 GLU A 27 -6.140 16.547 -0.747 1.00 10.00 H new ATOM 0 HB3 GLU A 27 -5.890 15.062 0.149 1.00 10.00 H new ATOM 0 HG2 GLU A 27 -4.575 14.466 -2.179 1.00 10.00 H new ATOM 0 HG3 GLU A 27 -4.342 16.202 -2.120 1.00 10.00 H new ATOM 398 N MET A 28 -8.386 14.331 0.337 1.00 10.00 N ATOM 399 CA MET A 28 -9.176 13.506 1.262 1.00 10.00 C ATOM 400 C MET A 28 -10.271 12.705 0.549 1.00 10.00 C ATOM 401 O MET A 28 -10.707 11.664 1.030 1.00 10.00 O ATOM 402 CB MET A 28 -9.840 14.424 2.305 1.00 10.00 C ATOM 403 CG MET A 28 -9.531 14.004 3.740 1.00 10.00 C ATOM 404 SD MET A 28 -10.814 14.560 4.896 1.00 10.00 S ATOM 405 CE MET A 28 -10.111 13.914 6.429 1.00 10.00 C ATOM 0 H MET A 28 -8.314 15.306 0.629 1.00 10.00 H new ATOM 0 HA MET A 28 -8.495 12.795 1.729 1.00 10.00 H new ATOM 0 HB2 MET A 28 -9.502 15.448 2.150 1.00 10.00 H new ATOM 0 HB3 MET A 28 -10.919 14.418 2.153 1.00 10.00 H new ATOM 0 HG2 MET A 28 -9.442 12.919 3.790 1.00 10.00 H new ATOM 0 HG3 MET A 28 -8.568 14.417 4.040 1.00 10.00 H new ATOM 0 HE1 MET A 28 -10.768 14.161 7.263 1.00 10.00 H new ATOM 0 HE2 MET A 28 -10.010 12.831 6.355 1.00 10.00 H new ATOM 0 HE3 MET A 28 -9.130 14.360 6.596 1.00 10.00 H new ATOM 415 N LYS A 29 -10.740 13.224 -0.590 1.00 10.00 N ATOM 416 CA LYS A 29 -11.686 12.563 -1.461 1.00 10.00 C ATOM 417 C LYS A 29 -11.003 11.546 -2.351 1.00 10.00 C ATOM 418 O LYS A 29 -11.362 10.400 -2.213 1.00 10.00 O ATOM 419 CB LYS A 29 -12.492 13.581 -2.254 1.00 10.00 C ATOM 420 CG LYS A 29 -13.855 13.004 -2.634 1.00 10.00 C ATOM 421 CD LYS A 29 -13.782 12.171 -3.917 1.00 10.00 C ATOM 422 CE LYS A 29 -15.172 11.711 -4.337 1.00 10.00 C ATOM 423 NZ LYS A 29 -15.083 10.778 -5.498 1.00 10.00 N ATOM 0 H LYS A 29 -10.457 14.143 -0.931 1.00 10.00 H new ATOM 0 HA LYS A 29 -12.390 12.007 -0.842 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -12.626 14.487 -1.664 1.00 10.00 H new ATOM 0 HB3 LYS A 29 -11.946 13.864 -3.154 1.00 10.00 H new ATOM 0 HG2 LYS A 29 -14.227 12.384 -1.819 1.00 10.00 H new ATOM 0 HG3 LYS A 29 -14.569 13.816 -2.768 1.00 10.00 H new ATOM 0 HD2 LYS A 29 -13.332 12.761 -4.715 1.00 10.00 H new ATOM 0 HD3 LYS A 29 -13.139 11.305 -3.759 1.00 10.00 H new ATOM 0 HE2 LYS A 29 -15.666 11.215 -3.501 1.00 10.00 H new ATOM 0 HE3 LYS A 29 -15.783 12.574 -4.602 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 -15.378 11.272 -6.364 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 -14.102 10.449 -5.604 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 -15.707 9.962 -5.336 1.00 10.00 H new ATOM 437 N CYS A 30 -10.108 11.927 -3.257 1.00 10.00 N ATOM 438 CA CYS A 30 -9.296 11.048 -4.106 1.00 10.00 C ATOM 439 C CYS A 30 -8.618 9.900 -3.343 1.00 10.00 C ATOM 440 O CYS A 30 -8.411 8.836 -3.912 1.00 10.00 O ATOM 441 CB CYS A 30 -8.200 11.865 -4.777 1.00 10.00 C ATOM 442 SG CYS A 30 -8.765 12.960 -6.079 1.00 10.00 S ATOM 0 H CYS A 30 -9.916 12.913 -3.432 1.00 10.00 H new ATOM 0 HA CYS A 30 -9.985 10.607 -4.826 1.00 10.00 H new ATOM 0 HB2 CYS A 30 -7.693 12.459 -4.017 1.00 10.00 H new ATOM 0 HB3 CYS A 30 -7.460 11.181 -5.193 1.00 10.00 H new ATOM 0 HG CYS A 30 -9.283 14.029 -5.552 1.00 10.00 H new ATOM 447 N ASP A 31 -8.308 10.125 -2.067 1.00 10.00 N ATOM 448 CA ASP A 31 -7.806 9.155 -1.104 1.00 10.00 C ATOM 449 C ASP A 31 -8.792 8.012 -0.933 1.00 10.00 C ATOM 450 O ASP A 31 -8.546 6.880 -1.338 1.00 10.00 O ATOM 451 CB ASP A 31 -7.535 9.864 0.246 1.00 10.00 C ATOM 452 CG ASP A 31 -6.424 9.211 1.060 1.00 10.00 C ATOM 453 OD1 ASP A 31 -6.089 8.044 0.772 1.00 10.00 O ATOM 454 OD2 ASP A 31 -5.882 9.938 1.920 1.00 10.00 O ATOM 0 H ASP A 31 -8.409 11.052 -1.655 1.00 10.00 H new ATOM 0 HA ASP A 31 -6.872 8.731 -1.472 1.00 10.00 H new ATOM 0 HB2 ASP A 31 -7.272 10.904 0.055 1.00 10.00 H new ATOM 0 HB3 ASP A 31 -8.452 9.870 0.835 1.00 10.00 H new ATOM 459 N THR A 32 -9.970 8.357 -0.415 1.00 10.00 N ATOM 460 CA THR A 32 -11.070 7.412 -0.241 1.00 10.00 C ATOM 461 C THR A 32 -11.711 7.016 -1.587 1.00 10.00 C ATOM 462 O THR A 32 -12.447 6.049 -1.673 1.00 10.00 O ATOM 463 CB THR A 32 -12.101 7.988 0.744 1.00 10.00 C ATOM 464 OG1 THR A 32 -11.746 7.657 2.069 1.00 10.00 O ATOM 465 CG2 THR A 32 -13.523 7.465 0.567 1.00 10.00 C ATOM 0 H THR A 32 -10.188 9.303 -0.103 1.00 10.00 H new ATOM 0 HA THR A 32 -10.669 6.491 0.182 1.00 10.00 H new ATOM 0 HB THR A 32 -12.090 9.058 0.539 1.00 10.00 H new ATOM 0 HG1 THR A 32 -12.408 8.030 2.688 1.00 10.00 H new ATOM 0 HG21 THR A 32 -14.176 7.929 1.306 1.00 10.00 H new ATOM 0 HG22 THR A 32 -13.878 7.708 -0.434 1.00 10.00 H new ATOM 0 HG23 THR A 32 -13.532 6.383 0.702 1.00 10.00 H new ATOM 473 N ASP A 33 -11.528 7.768 -2.665 1.00 10.00 N ATOM 474 CA ASP A 33 -12.035 7.454 -3.992 1.00 10.00 C ATOM 475 C ASP A 33 -11.440 6.133 -4.454 1.00 10.00 C ATOM 476 O ASP A 33 -12.115 5.103 -4.474 1.00 10.00 O ATOM 477 CB ASP A 33 -11.696 8.597 -4.958 1.00 10.00 C ATOM 478 CG ASP A 33 -12.206 8.390 -6.383 1.00 10.00 C ATOM 479 OD1 ASP A 33 -11.844 7.382 -7.020 1.00 10.00 O ATOM 480 OD2 ASP A 33 -13.032 9.261 -6.768 1.00 10.00 O ATOM 0 H ASP A 33 -11.004 8.643 -2.637 1.00 10.00 H new ATOM 0 HA ASP A 33 -13.120 7.350 -3.968 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -12.115 9.524 -4.566 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -10.614 8.723 -4.987 1.00 10.00 H new ATOM 485 N CYS A 34 -10.148 6.169 -4.764 1.00 10.00 N ATOM 486 CA CYS A 34 -9.433 4.998 -5.211 1.00 10.00 C ATOM 487 C CYS A 34 -8.948 4.188 -4.000 1.00 10.00 C ATOM 488 O CYS A 34 -7.806 3.737 -3.982 1.00 10.00 O ATOM 489 CB CYS A 34 -8.314 5.417 -6.174 1.00 10.00 C ATOM 490 SG CYS A 34 -8.782 5.992 -7.835 1.00 10.00 S ATOM 0 H CYS A 34 -9.576 7.012 -4.710 1.00 10.00 H new ATOM 0 HA CYS A 34 -10.089 4.333 -5.773 1.00 10.00 H new ATOM 0 HB2 CYS A 34 -7.742 6.212 -5.695 1.00 10.00 H new ATOM 0 HB3 CYS A 34 -7.641 4.568 -6.293 1.00 10.00 H new