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 -133:sc= 0.71 USER MOD Set 1.2: A 52 CYS SG : rot 24:sc= 0.893 USER MOD Single : A 1 ASN : amide:sc= 0.788 K(o=0.79,f=-1) USER MOD Single : A 1 ASN N :NH3+ -157:sc= 1.1 (180deg=0.694) USER MOD Single : A 7 THR OG1 : rot 22:sc= 1.22 USER MOD Single : A 10 THR OG1 : rot -18:sc= 0.0155 USER MOD Single : A 13 TYR OH : rot 168:sc= 0 USER MOD Single : A 16 SER OG : rot -60:sc= 0.521 USER MOD Single : A 17 ASN : amide:sc= 0.911 K(o=0.91,f=-0.065) USER MOD Single : A 18 THR OG1 : rot 180:sc=-0.00153 USER MOD Single : A 21 THR OG1 : rot 80:sc= 1.28 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc=-0.00924 USER MOD Single : A 25 THR OG1 : rot -79:sc= 1.29 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 42:sc= 0.274 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00347 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0713 USER MOD Single : A 44 GLN : amide:sc= -0.0392 K(o=-0.039,f=-1.2) USER MOD Single : A 47 GLN : amide:sc= 0.228 X(o=0.23,f=-0.25) USER MOD Single : A 48 MET CE :methyl 173:sc= 0 (180deg=-0.0285) USER MOD Single : A 49 SER OG : rot -36:sc= 0.0148 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.056) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.770 6.584 -5.549 1.00 0.00 N ATOM 2 CA ASN A 1 -7.498 7.052 -6.115 1.00 0.00 C ATOM 3 C ASN A 1 -6.429 7.004 -5.039 1.00 0.00 C ATOM 4 O ASN A 1 -6.632 7.570 -3.971 1.00 0.00 O ATOM 5 CB ASN A 1 -7.594 8.452 -6.750 1.00 0.00 C ATOM 6 CG ASN A 1 -8.079 9.507 -5.761 1.00 0.00 C ATOM 7 OD1 ASN A 1 -9.211 9.442 -5.297 1.00 0.00 O ATOM 8 ND2 ASN A 1 -7.268 10.496 -5.425 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.386 6.244 -6.315 1.00 0.00 H new ATOM 0 H2 ASN A 1 -8.588 5.808 -4.881 1.00 0.00 H new ATOM 0 H3 ASN A 1 -9.237 7.368 -5.050 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.230 6.383 -6.932 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -6.616 8.741 -7.135 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.274 8.416 -7.601 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -7.583 11.215 -4.773 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -6.328 10.540 -5.817 1.00 0.00 H new ATOM 15 N PRO A 2 -5.294 6.332 -5.282 1.00 0.00 N ATOM 16 CA PRO A 2 -4.287 6.092 -4.254 1.00 0.00 C ATOM 17 C PRO A 2 -3.586 7.342 -3.704 1.00 0.00 C ATOM 18 O PRO A 2 -2.938 7.259 -2.665 1.00 0.00 O ATOM 19 CB PRO A 2 -3.338 5.046 -4.842 1.00 0.00 C ATOM 20 CG PRO A 2 -3.560 5.091 -6.343 1.00 0.00 C ATOM 21 CD PRO A 2 -4.999 5.569 -6.487 1.00 0.00 C ATOM 0 HA PRO A 2 -4.767 5.726 -3.347 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.302 5.273 -4.592 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.552 4.054 -4.444 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.862 5.772 -6.830 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.417 4.111 -6.797 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.117 6.186 -7.378 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.681 4.725 -6.591 1.00 0.00 H new ATOM 29 N GLU A 3 -3.763 8.512 -4.319 1.00 0.00 N ATOM 30 CA GLU A 3 -3.212 9.768 -3.813 1.00 0.00 C ATOM 31 C GLU A 3 -4.065 10.317 -2.663 1.00 0.00 C ATOM 32 O GLU A 3 -3.615 11.187 -1.924 1.00 0.00 O ATOM 33 CB GLU A 3 -3.124 10.778 -4.970 1.00 0.00 C ATOM 34 CG GLU A 3 -1.992 10.419 -5.944 1.00 0.00 C ATOM 35 CD GLU A 3 -2.130 11.137 -7.286 1.00 0.00 C ATOM 36 OE1 GLU A 3 -2.155 12.387 -7.340 1.00 0.00 O ATOM 37 OE2 GLU A 3 -2.303 10.451 -8.323 1.00 0.00 O ATOM 0 H GLU A 3 -4.294 8.615 -5.184 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.213 9.591 -3.416 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.073 10.803 -5.506 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.958 11.778 -4.570 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.033 10.677 -5.494 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.987 9.342 -6.110 1.00 0.00 H new ATOM 44 N ASP A 4 -5.297 9.830 -2.501 1.00 0.00 N ATOM 45 CA ASP A 4 -6.247 10.307 -1.493 1.00 0.00 C ATOM 46 C ASP A 4 -6.105 9.558 -0.173 1.00 0.00 C ATOM 47 O ASP A 4 -6.691 9.956 0.834 1.00 0.00 O ATOM 48 CB ASP A 4 -7.669 10.089 -2.014 1.00 0.00 C ATOM 49 CG ASP A 4 -8.436 11.395 -2.185 1.00 0.00 C ATOM 50 OD1 ASP A 4 -8.255 12.058 -3.235 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.318 11.708 -1.358 1.00 0.00 O ATOM 0 H ASP A 4 -5.670 9.077 -3.079 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.041 11.362 -1.314 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.626 9.569 -2.971 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.210 9.442 -1.324 1.00 0.00 H new ATOM 56 N TRP A 5 -5.375 8.442 -0.190 1.00 0.00 N ATOM 57 CA TRP A 5 -5.288 7.496 0.920 1.00 0.00 C ATOM 58 C TRP A 5 -3.874 7.422 1.495 1.00 0.00 C ATOM 59 O TRP A 5 -3.625 6.647 2.414 1.00 0.00 O ATOM 60 CB TRP A 5 -5.736 6.128 0.432 1.00 0.00 C ATOM 61 CG TRP A 5 -7.080 6.081 -0.213 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.203 6.691 0.222 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.460 5.348 -1.402 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.253 6.377 -0.614 1.00 0.00 N ATOM 65 CE2 TRP A 5 -8.853 5.511 -1.614 1.00 0.00 C ATOM 66 CE3 TRP A 5 -6.757 4.515 -2.285 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -9.512 4.844 -2.654 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.401 3.869 -3.357 1.00 0.00 C ATOM 69 CH2 TRP A 5 -8.788 4.018 -3.528 1.00 0.00 C ATOM 0 H TRP A 5 -4.815 8.165 -0.996 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.939 7.839 1.724 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.998 5.757 -0.279 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.735 5.442 1.279 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.269 7.328 1.092 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.202 6.737 -0.508 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -5.697 4.366 -2.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -10.577 4.965 -2.784 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -6.832 3.262 -4.045 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -9.295 3.499 -4.328 1.00 0.00 H new ATOM 80 N PHE A 6 -2.947 8.174 0.905 1.00 0.00 N ATOM 81 CA PHE A 6 -1.525 8.161 1.209 1.00 0.00 C ATOM 82 C PHE A 6 -1.277 8.584 2.662 1.00 0.00 C ATOM 83 O PHE A 6 -1.580 9.727 3.007 1.00 0.00 O ATOM 84 CB PHE A 6 -0.840 9.116 0.224 1.00 0.00 C ATOM 85 CG PHE A 6 0.664 9.230 0.385 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.485 8.152 0.011 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.250 10.414 0.874 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.882 8.254 0.103 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.651 10.520 0.963 1.00 0.00 C ATOM 90 CZ PHE A 6 3.464 9.442 0.570 1.00 0.00 C ATOM 0 H PHE A 6 -3.182 8.839 0.168 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.116 7.156 1.103 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.058 8.785 -0.791 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.279 10.107 0.337 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.037 7.238 -0.350 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.625 11.240 1.180 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.506 7.421 -0.185 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.101 11.429 1.333 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.539 9.529 0.628 1.00 0.00 H new ATOM 100 N THR A 7 -0.699 7.715 3.502 1.00 0.00 N ATOM 101 CA THR A 7 -0.377 8.047 4.891 1.00 0.00 C ATOM 102 C THR A 7 1.104 7.738 5.190 1.00 0.00 C ATOM 103 O THR A 7 1.429 6.637 5.640 1.00 0.00 O ATOM 104 CB THR A 7 -1.382 7.387 5.863 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.518 5.990 5.709 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.801 7.917 5.685 1.00 0.00 C ATOM 0 H THR A 7 -0.443 6.764 3.236 1.00 0.00 H new ATOM 0 HA THR A 7 -0.490 9.119 5.049 1.00 0.00 H new ATOM 0 HB THR A 7 -0.954 7.632 6.835 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.718 5.630 5.272 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.466 7.421 6.392 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.814 8.991 5.868 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.139 7.718 4.668 1.00 0.00 H new ATOM 114 N PRO A 8 2.036 8.685 4.962 1.00 0.00 N ATOM 115 CA PRO A 8 3.470 8.483 5.196 1.00 0.00 C ATOM 116 C PRO A 8 3.792 8.266 6.684 1.00 0.00 C ATOM 117 O PRO A 8 4.837 7.715 7.027 1.00 0.00 O ATOM 118 CB PRO A 8 4.160 9.714 4.608 1.00 0.00 C ATOM 119 CG PRO A 8 3.095 10.801 4.726 1.00 0.00 C ATOM 120 CD PRO A 8 1.784 10.052 4.536 1.00 0.00 C ATOM 0 HA PRO A 8 3.830 7.573 4.715 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.062 9.973 5.162 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.457 9.552 3.572 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.135 11.296 5.696 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.227 11.574 3.968 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.988 10.504 5.127 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.465 10.083 3.494 1.00 0.00 H new ATOM 128 N ASP A 9 2.841 8.584 7.565 1.00 0.00 N ATOM 129 CA ASP A 9 2.810 8.207 8.974 1.00 0.00 C ATOM 130 C ASP A 9 3.125 6.733 9.170 1.00 0.00 C ATOM 131 O ASP A 9 3.919 6.375 10.040 1.00 0.00 O ATOM 132 CB ASP A 9 1.414 8.493 9.537 1.00 0.00 C ATOM 133 CG ASP A 9 1.393 9.823 10.257 1.00 0.00 C ATOM 134 OD1 ASP A 9 1.580 10.862 9.593 1.00 0.00 O ATOM 135 OD2 ASP A 9 1.214 9.824 11.496 1.00 0.00 O ATOM 0 H ASP A 9 2.030 9.141 7.297 1.00 0.00 H new ATOM 0 HA ASP A 9 3.569 8.790 9.496 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.684 8.500 8.728 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.122 7.697 10.223 1.00 0.00 H new ATOM 140 N THR A 10 2.559 5.878 8.322 1.00 0.00 N ATOM 141 CA THR A 10 2.703 4.437 8.404 1.00 0.00 C ATOM 142 C THR A 10 3.441 3.892 7.169 1.00 0.00 C ATOM 143 O THR A 10 3.888 2.748 7.208 1.00 0.00 O ATOM 144 CB THR A 10 1.308 3.835 8.703 1.00 0.00 C ATOM 145 OG1 THR A 10 1.321 2.440 8.945 1.00 0.00 O ATOM 146 CG2 THR A 10 0.290 4.123 7.602 1.00 0.00 C ATOM 0 H THR A 10 1.975 6.181 7.542 1.00 0.00 H new ATOM 0 HA THR A 10 3.346 4.127 9.228 1.00 0.00 H new ATOM 0 HB THR A 10 1.007 4.339 9.621 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.155 2.056 8.602 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.668 3.677 7.867 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.170 5.201 7.490 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.641 3.698 6.662 1.00 0.00 H new ATOM 154 N CYS A 11 3.656 4.691 6.112 1.00 0.00 N ATOM 155 CA CYS A 11 4.303 4.263 4.874 1.00 0.00 C ATOM 156 C CYS A 11 5.748 4.757 4.791 1.00 0.00 C ATOM 157 O CYS A 11 6.015 5.942 4.976 1.00 0.00 O ATOM 158 CB CYS A 11 3.521 4.798 3.672 1.00 0.00 C ATOM 159 SG CYS A 11 3.751 3.853 2.149 1.00 0.00 S ATOM 0 H CYS A 11 3.377 5.672 6.100 1.00 0.00 H new ATOM 0 HA CYS A 11 4.313 3.173 4.865 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.460 4.810 3.921 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.818 5.831 3.492 1.00 0.00 H new ATOM 164 N ALA A 12 6.678 3.885 4.397 1.00 0.00 N ATOM 165 CA ALA A 12 8.109 4.161 4.331 1.00 0.00 C ATOM 166 C ALA A 12 8.501 4.951 3.075 1.00 0.00 C ATOM 167 O ALA A 12 9.694 5.140 2.825 1.00 0.00 O ATOM 168 CB ALA A 12 8.869 2.827 4.373 1.00 0.00 C ATOM 0 H ALA A 12 6.445 2.936 4.106 1.00 0.00 H new ATOM 0 HA ALA A 12 8.373 4.783 5.186 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.941 3.017 4.324 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.635 2.304 5.300 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.571 2.212 3.524 1.00 0.00 H new ATOM 174 N TYR A 13 7.536 5.380 2.257 1.00 0.00 N ATOM 175 CA TYR A 13 7.772 5.927 0.928 1.00 0.00 C ATOM 176 C TYR A 13 7.230 7.346 0.807 1.00 0.00 C ATOM 177 O TYR A 13 6.342 7.736 1.569 1.00 0.00 O ATOM 178 CB TYR A 13 7.142 4.999 -0.105 1.00 0.00 C ATOM 179 CG TYR A 13 7.853 3.666 -0.164 1.00 0.00 C ATOM 180 CD1 TYR A 13 9.090 3.579 -0.822 1.00 0.00 C ATOM 181 CD2 TYR A 13 7.281 2.517 0.405 1.00 0.00 C ATOM 182 CE1 TYR A 13 9.743 2.340 -0.949 1.00 0.00 C ATOM 183 CE2 TYR A 13 7.936 1.279 0.295 1.00 0.00 C ATOM 184 CZ TYR A 13 9.175 1.181 -0.377 1.00 0.00 C ATOM 185 OH TYR A 13 9.785 -0.025 -0.530 1.00 0.00 O ATOM 0 H TYR A 13 6.548 5.354 2.511 1.00 0.00 H new ATOM 0 HA TYR A 13 8.845 5.988 0.749 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.092 4.841 0.140 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.173 5.472 -1.087 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.543 4.469 -1.233 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.338 2.585 0.927 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.679 2.275 -1.484 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.489 0.396 0.727 1.00 0.00 H new ATOM 0 HH TYR A 13 9.375 -0.678 0.075 1.00 0.00 H new ATOM 195 N GLY A 14 7.748 8.088 -0.173 1.00 0.00 N ATOM 196 CA GLY A 14 7.443 9.493 -0.408 1.00 0.00 C ATOM 197 C GLY A 14 6.606 9.723 -1.667 1.00 0.00 C ATOM 198 O GLY A 14 6.457 10.865 -2.094 1.00 0.00 O ATOM 0 H GLY A 14 8.414 7.710 -0.846 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.908 9.892 0.454 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.375 10.052 -0.492 1.00 0.00 H new ATOM 202 N ASP A 15 6.052 8.676 -2.285 1.00 0.00 N ATOM 203 CA ASP A 15 5.161 8.815 -3.435 1.00 0.00 C ATOM 204 C ASP A 15 4.017 7.835 -3.264 1.00 0.00 C ATOM 205 O ASP A 15 4.255 6.676 -2.912 1.00 0.00 O ATOM 206 CB ASP A 15 5.881 8.493 -4.751 1.00 0.00 C ATOM 207 CG ASP A 15 5.878 9.626 -5.766 1.00 0.00 C ATOM 208 OD1 ASP A 15 6.818 10.459 -5.730 1.00 0.00 O ATOM 209 OD2 ASP A 15 4.996 9.639 -6.662 1.00 0.00 O ATOM 0 H ASP A 15 6.210 7.709 -2.000 1.00 0.00 H new ATOM 0 HA ASP A 15 4.810 9.846 -3.480 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.914 8.224 -4.529 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.413 7.618 -5.201 1.00 0.00 H new ATOM 214 N SER A 16 2.799 8.270 -3.570 1.00 0.00 N ATOM 215 CA SER A 16 1.602 7.438 -3.481 1.00 0.00 C ATOM 216 C SER A 16 1.646 6.306 -4.517 1.00 0.00 C ATOM 217 O SER A 16 1.229 5.180 -4.243 1.00 0.00 O ATOM 218 CB SER A 16 0.355 8.317 -3.673 1.00 0.00 C ATOM 219 OG SER A 16 0.517 9.549 -2.992 1.00 0.00 O ATOM 0 H SER A 16 2.612 9.220 -3.890 1.00 0.00 H new ATOM 0 HA SER A 16 1.559 6.975 -2.495 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.189 8.499 -4.735 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.527 7.798 -3.297 1.00 0.00 H new ATOM 0 HG SER A 16 0.646 9.379 -2.035 1.00 0.00 H new ATOM 225 N ASN A 17 2.220 6.605 -5.688 1.00 0.00 N ATOM 226 CA ASN A 17 2.419 5.712 -6.822 1.00 0.00 C ATOM 227 C ASN A 17 3.349 4.621 -6.359 1.00 0.00 C ATOM 228 O ASN A 17 2.972 3.451 -6.359 1.00 0.00 O ATOM 229 CB ASN A 17 3.018 6.486 -8.016 1.00 0.00 C ATOM 230 CG ASN A 17 2.199 7.711 -8.395 1.00 0.00 C ATOM 231 OD1 ASN A 17 1.196 7.607 -9.094 1.00 0.00 O ATOM 232 ND2 ASN A 17 2.590 8.898 -7.954 1.00 0.00 N ATOM 0 H ASN A 17 2.580 7.541 -5.875 1.00 0.00 H new ATOM 0 HA ASN A 17 1.474 5.288 -7.162 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.034 6.796 -7.770 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.087 5.821 -8.876 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.056 9.733 -8.195 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.425 8.977 -7.373 1.00 0.00 H new ATOM 239 N THR A 18 4.554 5.000 -5.944 1.00 0.00 N ATOM 240 CA THR A 18 5.579 4.083 -5.510 1.00 0.00 C ATOM 241 C THR A 18 5.012 3.199 -4.398 1.00 0.00 C ATOM 242 O THR A 18 4.948 1.982 -4.585 1.00 0.00 O ATOM 243 CB THR A 18 6.830 4.882 -5.110 1.00 0.00 C ATOM 244 OG1 THR A 18 7.024 5.921 -6.055 1.00 0.00 O ATOM 245 CG2 THR A 18 8.103 4.036 -5.089 1.00 0.00 C ATOM 0 H THR A 18 4.842 5.978 -5.903 1.00 0.00 H new ATOM 0 HA THR A 18 5.891 3.410 -6.309 1.00 0.00 H new ATOM 0 HB THR A 18 6.658 5.258 -4.101 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.818 6.441 -5.811 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.949 4.659 -4.799 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.988 3.224 -4.372 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.281 3.621 -6.081 1.00 0.00 H new ATOM 253 N ALA A 19 4.491 3.813 -3.323 1.00 0.00 N ATOM 254 CA ALA A 19 3.937 3.140 -2.158 1.00 0.00 C ATOM 255 C ALA A 19 2.952 2.046 -2.558 1.00 0.00 C ATOM 256 O ALA A 19 3.162 0.876 -2.228 1.00 0.00 O ATOM 257 CB ALA A 19 3.258 4.160 -1.241 1.00 0.00 C ATOM 0 H ALA A 19 4.447 4.829 -3.248 1.00 0.00 H new ATOM 0 HA ALA A 19 4.757 2.663 -1.621 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.846 3.649 -0.371 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.989 4.899 -0.915 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.455 4.659 -1.783 1.00 0.00 H new ATOM 263 N TRP A 20 1.895 2.422 -3.283 1.00 0.00 N ATOM 264 CA TRP A 20 0.891 1.505 -3.796 1.00 0.00 C ATOM 265 C TRP A 20 1.556 0.365 -4.560 1.00 0.00 C ATOM 266 O TRP A 20 1.289 -0.794 -4.269 1.00 0.00 O ATOM 267 CB TRP A 20 -0.067 2.290 -4.694 1.00 0.00 C ATOM 268 CG TRP A 20 -1.117 1.504 -5.413 1.00 0.00 C ATOM 269 CD1 TRP A 20 -0.965 0.870 -6.595 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.506 1.296 -5.037 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.184 0.380 -7.012 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.181 0.645 -6.104 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.266 1.619 -3.902 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.564 0.408 -6.082 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.655 1.396 -3.860 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.307 0.808 -4.960 1.00 0.00 C ATOM 0 H TRP A 20 1.716 3.395 -3.531 1.00 0.00 H new ATOM 0 HA TRP A 20 0.331 1.061 -2.973 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.565 3.042 -4.083 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.525 2.824 -5.437 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.033 0.763 -7.131 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.329 -0.119 -7.889 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.774 2.048 -3.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -5.050 -0.075 -6.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.221 1.676 -2.984 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.377 0.665 -4.941 1.00 0.00 H new ATOM 287 N THR A 21 2.429 0.677 -5.519 1.00 0.00 N ATOM 288 CA THR A 21 3.023 -0.321 -6.389 1.00 0.00 C ATOM 289 C THR A 21 3.893 -1.297 -5.593 1.00 0.00 C ATOM 290 O THR A 21 3.836 -2.501 -5.831 1.00 0.00 O ATOM 291 CB THR A 21 3.810 0.341 -7.531 1.00 0.00 C ATOM 292 OG1 THR A 21 3.229 1.535 -8.027 1.00 0.00 O ATOM 293 CG2 THR A 21 3.793 -0.573 -8.743 1.00 0.00 C ATOM 0 H THR A 21 2.740 1.630 -5.709 1.00 0.00 H new ATOM 0 HA THR A 21 2.217 -0.899 -6.841 1.00 0.00 H new ATOM 0 HB THR A 21 4.793 0.542 -7.104 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.446 2.278 -7.427 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.350 -0.109 -9.557 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.254 -1.527 -8.486 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.763 -0.741 -9.058 1.00 0.00 H new ATOM 301 N THR A 22 4.666 -0.830 -4.612 1.00 0.00 N ATOM 302 CA THR A 22 5.353 -1.715 -3.688 1.00 0.00 C ATOM 303 C THR A 22 4.325 -2.613 -2.990 1.00 0.00 C ATOM 304 O THR A 22 4.464 -3.835 -3.023 1.00 0.00 O ATOM 305 CB THR A 22 6.226 -0.887 -2.735 1.00 0.00 C ATOM 306 OG1 THR A 22 7.344 -0.393 -3.456 1.00 0.00 O ATOM 307 CG2 THR A 22 6.765 -1.689 -1.554 1.00 0.00 C ATOM 0 H THR A 22 4.829 0.162 -4.441 1.00 0.00 H new ATOM 0 HA THR A 22 6.036 -2.384 -4.211 1.00 0.00 H new ATOM 0 HB THR A 22 5.592 -0.093 -2.342 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.909 0.140 -2.858 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.373 -1.042 -0.922 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.932 -2.085 -0.973 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.375 -2.514 -1.922 1.00 0.00 H new ATOM 315 N CYS A 23 3.265 -2.040 -2.420 1.00 0.00 N ATOM 316 CA CYS A 23 2.259 -2.813 -1.715 1.00 0.00 C ATOM 317 C CYS A 23 1.505 -3.806 -2.609 1.00 0.00 C ATOM 318 O CYS A 23 0.979 -4.782 -2.070 1.00 0.00 O ATOM 319 CB CYS A 23 1.266 -1.884 -1.017 1.00 0.00 C ATOM 320 SG CYS A 23 1.887 -0.766 0.269 1.00 0.00 S ATOM 0 H CYS A 23 3.086 -1.036 -2.437 1.00 0.00 H new ATOM 0 HA CYS A 23 2.799 -3.407 -0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.787 -1.275 -1.783 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.489 -2.504 -0.571 1.00 0.00 H new ATOM 325 N THR A 24 1.453 -3.615 -3.932 1.00 0.00 N ATOM 326 CA THR A 24 0.770 -4.530 -4.837 1.00 0.00 C ATOM 327 C THR A 24 1.709 -5.546 -5.505 1.00 0.00 C ATOM 328 O THR A 24 1.206 -6.459 -6.168 1.00 0.00 O ATOM 329 CB THR A 24 -0.094 -3.762 -5.860 1.00 0.00 C ATOM 330 OG1 THR A 24 0.666 -2.904 -6.681 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.214 -2.931 -5.217 1.00 0.00 C ATOM 0 H THR A 24 1.886 -2.819 -4.400 1.00 0.00 H new ATOM 0 HA THR A 24 0.098 -5.129 -4.222 1.00 0.00 H new ATOM 0 HB THR A 24 -0.541 -4.551 -6.464 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.073 -2.443 -7.311 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.780 -2.419 -5.995 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.879 -3.588 -4.658 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.779 -2.195 -4.541 1.00 0.00 H new ATOM 339 N THR A 25 3.034 -5.447 -5.317 1.00 0.00 N ATOM 340 CA THR A 25 4.019 -6.304 -5.979 1.00 0.00 C ATOM 341 C THR A 25 4.792 -7.139 -4.947 1.00 0.00 C ATOM 342 O THR A 25 5.003 -6.670 -3.826 1.00 0.00 O ATOM 343 CB THR A 25 4.957 -5.453 -6.859 1.00 0.00 C ATOM 344 OG1 THR A 25 5.632 -4.459 -6.115 1.00 0.00 O ATOM 345 CG2 THR A 25 4.226 -4.761 -8.012 1.00 0.00 C ATOM 0 H THR A 25 3.453 -4.759 -4.692 1.00 0.00 H new ATOM 0 HA THR A 25 3.501 -7.005 -6.633 1.00 0.00 H new ATOM 0 HB THR A 25 5.675 -6.166 -7.265 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.028 -3.704 -5.954 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.938 -4.177 -8.596 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.762 -5.512 -8.651 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.457 -4.100 -7.611 1.00 0.00 H new ATOM 353 N PRO A 26 5.251 -8.360 -5.286 1.00 0.00 N ATOM 354 CA PRO A 26 5.879 -9.260 -4.328 1.00 0.00 C ATOM 355 C PRO A 26 7.195 -8.657 -3.839 1.00 0.00 C ATOM 356 O PRO A 26 8.076 -8.326 -4.640 1.00 0.00 O ATOM 357 CB PRO A 26 6.056 -10.598 -5.050 1.00 0.00 C ATOM 358 CG PRO A 26 6.083 -10.224 -6.528 1.00 0.00 C ATOM 359 CD PRO A 26 5.219 -8.966 -6.608 1.00 0.00 C ATOM 0 HA PRO A 26 5.276 -9.413 -3.433 1.00 0.00 H new ATOM 0 HB2 PRO A 26 6.978 -11.095 -4.748 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.237 -11.282 -4.827 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.099 -10.033 -6.873 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.681 -11.024 -7.149 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.604 -8.278 -7.360 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.198 -9.214 -6.897 1.00 0.00 H new ATOM 367 N GLY A 27 7.314 -8.482 -2.526 1.00 0.00 N ATOM 368 CA GLY A 27 8.387 -7.741 -1.893 1.00 0.00 C ATOM 369 C GLY A 27 8.295 -7.862 -0.378 1.00 0.00 C ATOM 370 O GLY A 27 7.443 -8.594 0.132 1.00 0.00 O ATOM 0 H GLY A 27 6.644 -8.865 -1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.350 -8.119 -2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.334 -6.692 -2.184 1.00 0.00 H new ATOM 374 N GLN A 28 9.145 -7.122 0.343 1.00 0.00 N ATOM 375 CA GLN A 28 9.185 -7.110 1.808 1.00 0.00 C ATOM 376 C GLN A 28 7.822 -6.843 2.463 1.00 0.00 C ATOM 377 O GLN A 28 7.572 -7.260 3.598 1.00 0.00 O ATOM 378 CB GLN A 28 10.214 -6.074 2.302 1.00 0.00 C ATOM 379 CG GLN A 28 9.952 -4.612 1.882 1.00 0.00 C ATOM 380 CD GLN A 28 10.866 -4.145 0.758 1.00 0.00 C ATOM 381 OE1 GLN A 28 12.047 -3.885 0.972 1.00 0.00 O ATOM 382 NE2 GLN A 28 10.364 -4.042 -0.461 1.00 0.00 N ATOM 0 H GLN A 28 9.836 -6.504 -0.083 1.00 0.00 H new ATOM 0 HA GLN A 28 9.482 -8.114 2.111 1.00 0.00 H new ATOM 0 HB2 GLN A 28 10.251 -6.118 3.390 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.199 -6.366 1.937 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.914 -4.511 1.565 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.086 -3.962 2.746 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.382 -4.260 -0.628 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.959 -3.744 -1.234 1.00 0.00 H new ATOM 391 N THR A 29 6.971 -6.106 1.759 1.00 0.00 N ATOM 392 CA THR A 29 5.690 -5.568 2.158 1.00 0.00 C ATOM 393 C THR A 29 4.920 -5.478 0.824 1.00 0.00 C ATOM 394 O THR A 29 4.864 -4.414 0.205 1.00 0.00 O ATOM 395 CB THR A 29 5.920 -4.212 2.894 1.00 0.00 C ATOM 396 OG1 THR A 29 6.675 -3.292 2.130 1.00 0.00 O ATOM 397 CG2 THR A 29 6.675 -4.356 4.219 1.00 0.00 C ATOM 0 H THR A 29 7.191 -5.848 0.797 1.00 0.00 H new ATOM 0 HA THR A 29 5.119 -6.161 2.872 1.00 0.00 H new ATOM 0 HB THR A 29 4.906 -3.851 3.064 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.379 -3.322 1.196 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.799 -3.374 4.676 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.109 -5.000 4.892 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.655 -4.796 4.034 1.00 0.00 H new ATOM 405 N CYS A 30 4.392 -6.604 0.335 1.00 0.00 N ATOM 406 CA CYS A 30 3.217 -6.647 -0.533 1.00 0.00 C ATOM 407 C CYS A 30 1.991 -6.634 0.386 1.00 0.00 C ATOM 408 O CYS A 30 2.146 -6.266 1.544 1.00 0.00 O ATOM 409 CB CYS A 30 3.276 -7.876 -1.453 1.00 0.00 C ATOM 410 SG CYS A 30 2.119 -7.837 -2.851 1.00 0.00 S ATOM 0 H CYS A 30 4.778 -7.526 0.536 1.00 0.00 H new ATOM 0 HA CYS A 30 3.169 -5.789 -1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.290 -7.973 -1.841 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.076 -8.767 -0.858 1.00 0.00 H new ATOM 0 HG CYS A 30 1.510 -8.982 -2.942 1.00 0.00 H new ATOM 415 N TYR A 31 0.823 -7.078 -0.081 1.00 0.00 N ATOM 416 CA TYR A 31 -0.574 -6.848 0.325 1.00 0.00 C ATOM 417 C TYR A 31 -0.819 -6.408 1.772 1.00 0.00 C ATOM 418 O TYR A 31 -1.624 -5.515 2.012 1.00 0.00 O ATOM 419 CB TYR A 31 -1.267 -8.199 0.055 1.00 0.00 C ATOM 420 CG TYR A 31 -2.732 -8.377 0.420 1.00 0.00 C ATOM 421 CD1 TYR A 31 -3.110 -8.539 1.766 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.709 -8.534 -0.581 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.436 -8.839 2.116 1.00 0.00 C ATOM 424 CE2 TYR A 31 -5.043 -8.812 -0.236 1.00 0.00 C ATOM 425 CZ TYR A 31 -5.419 -8.980 1.113 1.00 0.00 C ATOM 426 OH TYR A 31 -6.723 -9.238 1.421 1.00 0.00 O ATOM 0 H TYR A 31 0.836 -7.709 -0.882 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.961 -5.999 -0.238 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.168 -8.409 -1.010 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.703 -8.967 0.585 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.367 -8.431 2.543 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.432 -8.440 -1.621 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.704 -8.962 3.155 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.789 -8.898 -1.013 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.248 -9.300 0.596 1.00 0.00 H new ATOM 436 N THR A 32 -0.133 -6.976 2.748 1.00 0.00 N ATOM 437 CA THR A 32 -0.130 -6.459 4.119 1.00 0.00 C ATOM 438 C THR A 32 0.182 -4.945 4.164 1.00 0.00 C ATOM 439 O THR A 32 -0.503 -4.162 4.820 1.00 0.00 O ATOM 440 CB THR A 32 0.899 -7.259 4.922 1.00 0.00 C ATOM 441 OG1 THR A 32 0.698 -8.654 4.766 1.00 0.00 O ATOM 442 CG2 THR A 32 0.813 -6.851 6.382 1.00 0.00 C ATOM 0 H THR A 32 0.440 -7.810 2.620 1.00 0.00 H new ATOM 0 HA THR A 32 -1.122 -6.577 4.554 1.00 0.00 H new ATOM 0 HB THR A 32 1.898 -7.038 4.547 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.369 -9.142 5.288 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.543 -7.416 6.961 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.023 -5.785 6.475 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.188 -7.058 6.759 1.00 0.00 H new ATOM 450 N CYS A 33 1.186 -4.536 3.393 1.00 0.00 N ATOM 451 CA CYS A 33 1.652 -3.188 3.127 1.00 0.00 C ATOM 452 C CYS A 33 0.521 -2.216 2.869 1.00 0.00 C ATOM 453 O CYS A 33 0.591 -1.092 3.341 1.00 0.00 O ATOM 454 CB CYS A 33 2.528 -3.282 1.887 1.00 0.00 C ATOM 455 SG CYS A 33 3.341 -1.790 1.270 1.00 0.00 S ATOM 0 H CYS A 33 1.750 -5.219 2.887 1.00 0.00 H new ATOM 0 HA CYS A 33 2.187 -2.809 3.998 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.305 -4.020 2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.913 -3.679 1.079 1.00 0.00 H new ATOM 460 N CYS A 34 -0.518 -2.642 2.151 1.00 0.00 N ATOM 461 CA CYS A 34 -1.681 -1.826 1.854 1.00 0.00 C ATOM 462 C CYS A 34 -2.200 -1.128 3.117 1.00 0.00 C ATOM 463 O CYS A 34 -2.456 0.078 3.099 1.00 0.00 O ATOM 464 CB CYS A 34 -2.723 -2.726 1.239 1.00 0.00 C ATOM 465 SG CYS A 34 -2.225 -3.414 -0.367 1.00 0.00 S ATOM 0 H CYS A 34 -0.570 -3.581 1.756 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.423 -1.031 1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.937 -3.545 1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.649 -2.165 1.114 1.00 0.00 H new ATOM 470 N SER A 35 -2.299 -1.895 4.204 1.00 0.00 N ATOM 471 CA SER A 35 -2.662 -1.443 5.540 1.00 0.00 C ATOM 472 C SER A 35 -1.547 -0.570 6.113 1.00 0.00 C ATOM 473 O SER A 35 -1.792 0.537 6.589 1.00 0.00 O ATOM 474 CB SER A 35 -2.907 -2.683 6.417 1.00 0.00 C ATOM 475 OG SER A 35 -3.327 -2.348 7.723 1.00 0.00 O ATOM 0 H SER A 35 -2.118 -2.898 4.170 1.00 0.00 H new ATOM 0 HA SER A 35 -3.569 -0.840 5.509 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.662 -3.313 5.947 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.991 -3.271 6.473 1.00 0.00 H new ATOM 0 HG SER A 35 -3.471 -3.168 8.241 1.00 0.00 H new ATOM 481 N SER A 36 -0.311 -1.055 6.081 1.00 0.00 N ATOM 482 CA SER A 36 0.871 -0.416 6.649 1.00 0.00 C ATOM 483 C SER A 36 1.431 0.657 5.696 1.00 0.00 C ATOM 484 O SER A 36 2.643 0.823 5.575 1.00 0.00 O ATOM 485 CB SER A 36 1.879 -1.501 7.084 1.00 0.00 C ATOM 486 OG SER A 36 1.613 -2.781 6.516 1.00 0.00 O ATOM 0 H SER A 36 -0.095 -1.948 5.637 1.00 0.00 H new ATOM 0 HA SER A 36 0.614 0.137 7.553 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.884 -1.188 6.801 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.866 -1.584 8.171 1.00 0.00 H new ATOM 0 HG SER A 36 2.285 -3.423 6.827 1.00 0.00 H new ATOM 492 N CYS A 37 0.546 1.380 4.999 1.00 0.00 N ATOM 493 CA CYS A 37 0.891 2.507 4.148 1.00 0.00 C ATOM 494 C CYS A 37 -0.263 3.494 3.990 1.00 0.00 C ATOM 495 O CYS A 37 0.010 4.695 3.939 1.00 0.00 O ATOM 496 CB CYS A 37 1.363 2.037 2.763 1.00 0.00 C ATOM 497 SG CYS A 37 3.167 1.942 2.586 1.00 0.00 S ATOM 0 H CYS A 37 -0.455 1.186 5.017 1.00 0.00 H new ATOM 0 HA CYS A 37 1.709 3.025 4.648 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.937 1.055 2.560 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.970 2.717 2.007 1.00 0.00 H new ATOM 502 N PHE A 38 -1.518 3.044 3.882 1.00 0.00 N ATOM 503 CA PHE A 38 -2.671 3.884 3.550 1.00 0.00 C ATOM 504 C PHE A 38 -3.712 3.815 4.658 1.00 0.00 C ATOM 505 O PHE A 38 -3.719 2.869 5.450 1.00 0.00 O ATOM 506 CB PHE A 38 -3.287 3.444 2.210 1.00 0.00 C ATOM 507 CG PHE A 38 -2.602 3.869 0.916 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.312 4.437 0.858 1.00 0.00 C ATOM 509 CD2 PHE A 38 -3.295 3.674 -0.288 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.725 4.786 -0.369 1.00 0.00 C ATOM 511 CE2 PHE A 38 -2.745 4.102 -1.503 1.00 0.00 C ATOM 512 CZ PHE A 38 -1.452 4.642 -1.557 1.00 0.00 C ATOM 0 H PHE A 38 -1.764 2.065 4.026 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.332 4.916 3.454 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.342 2.355 2.213 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.311 3.815 2.179 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.766 4.607 1.774 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.260 3.190 -0.278 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.286 5.165 -0.396 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.324 4.015 -2.410 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.023 4.943 -2.501 1.00 0.00 H new ATOM 522 N ASP A 39 -4.635 4.782 4.675 1.00 0.00 N ATOM 523 CA ASP A 39 -5.862 4.655 5.459 1.00 0.00 C ATOM 524 C ASP A 39 -6.655 3.468 4.922 1.00 0.00 C ATOM 525 O ASP A 39 -6.537 3.098 3.754 1.00 0.00 O ATOM 526 CB ASP A 39 -6.810 5.856 5.333 1.00 0.00 C ATOM 527 CG ASP A 39 -6.271 7.199 5.809 1.00 0.00 C ATOM 528 OD1 ASP A 39 -6.005 7.337 7.025 1.00 0.00 O ATOM 529 OD2 ASP A 39 -6.243 8.146 4.994 1.00 0.00 O ATOM 0 H ASP A 39 -4.554 5.657 4.156 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.543 4.558 6.497 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.098 5.955 4.286 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.718 5.634 5.894 1.00 0.00 H new ATOM 534 N VAL A 40 -7.587 2.994 5.737 1.00 0.00 N ATOM 535 CA VAL A 40 -8.541 1.925 5.504 1.00 0.00 C ATOM 536 C VAL A 40 -9.157 1.928 4.091 1.00 0.00 C ATOM 537 O VAL A 40 -9.226 0.889 3.431 1.00 0.00 O ATOM 538 CB VAL A 40 -9.571 1.996 6.654 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.150 3.405 6.909 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.725 1.021 6.440 1.00 0.00 C ATOM 0 H VAL A 40 -7.703 3.390 6.670 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.037 0.959 5.519 1.00 0.00 H new ATOM 0 HB VAL A 40 -8.999 1.716 7.539 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -10.863 3.362 7.732 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.342 4.090 7.165 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -10.654 3.759 6.010 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.428 1.101 7.270 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.236 1.261 5.507 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.337 0.004 6.390 1.00 0.00 H new ATOM 550 N VAL A 41 -9.593 3.091 3.596 1.00 0.00 N ATOM 551 CA VAL A 41 -10.254 3.200 2.295 1.00 0.00 C ATOM 552 C VAL A 41 -9.314 2.756 1.165 1.00 0.00 C ATOM 553 O VAL A 41 -9.764 2.197 0.157 1.00 0.00 O ATOM 554 CB VAL A 41 -10.750 4.646 2.073 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.676 4.702 0.845 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.516 5.183 3.295 1.00 0.00 C ATOM 0 H VAL A 41 -9.497 3.980 4.086 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.117 2.535 2.284 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.870 5.269 1.915 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -12.021 5.725 0.696 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.130 4.371 -0.038 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.534 4.050 1.006 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.847 6.202 3.098 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.383 4.551 3.488 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.861 5.177 4.166 1.00 0.00 H new ATOM 566 N GLY A 42 -8.014 2.995 1.345 1.00 0.00 N ATOM 567 CA GLY A 42 -6.974 2.679 0.398 1.00 0.00 C ATOM 568 C GLY A 42 -6.255 1.389 0.731 1.00 0.00 C ATOM 569 O GLY A 42 -5.770 0.759 -0.203 1.00 0.00 O ATOM 0 H GLY A 42 -7.655 3.432 2.194 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.407 2.602 -0.599 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.253 3.496 0.370 1.00 0.00 H new ATOM 573 N GLU A 43 -6.228 0.960 1.997 1.00 0.00 N ATOM 574 CA GLU A 43 -5.910 -0.410 2.376 1.00 0.00 C ATOM 575 C GLU A 43 -6.723 -1.353 1.498 1.00 0.00 C ATOM 576 O GLU A 43 -6.127 -2.111 0.742 1.00 0.00 O ATOM 577 CB GLU A 43 -6.179 -0.681 3.869 1.00 0.00 C ATOM 578 CG GLU A 43 -5.993 -2.172 4.230 1.00 0.00 C ATOM 579 CD GLU A 43 -6.480 -2.549 5.631 1.00 0.00 C ATOM 580 OE1 GLU A 43 -7.391 -1.888 6.184 1.00 0.00 O ATOM 581 OE2 GLU A 43 -6.050 -3.601 6.149 1.00 0.00 O ATOM 0 H GLU A 43 -6.430 1.566 2.793 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.844 -0.578 2.224 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.505 -0.075 4.475 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.195 -0.372 4.116 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.525 -2.780 3.498 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.936 -2.424 4.146 1.00 0.00 H new ATOM 588 N GLN A 44 -8.058 -1.303 1.566 1.00 0.00 N ATOM 589 CA GLN A 44 -8.931 -2.276 0.951 1.00 0.00 C ATOM 590 C GLN A 44 -8.714 -2.255 -0.561 1.00 0.00 C ATOM 591 O GLN A 44 -8.605 -3.300 -1.203 1.00 0.00 O ATOM 592 CB GLN A 44 -10.371 -1.900 1.346 1.00 0.00 C ATOM 593 CG GLN A 44 -11.378 -2.992 0.991 1.00 0.00 C ATOM 594 CD GLN A 44 -11.406 -4.104 2.039 1.00 0.00 C ATOM 595 OE1 GLN A 44 -10.461 -4.877 2.166 1.00 0.00 O ATOM 596 NE2 GLN A 44 -12.461 -4.174 2.832 1.00 0.00 N ATOM 0 H GLN A 44 -8.559 -0.566 2.062 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.725 -3.292 1.287 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.412 -1.707 2.418 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.652 -0.974 0.844 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -12.372 -2.554 0.900 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -11.126 -3.416 0.019 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -13.235 -3.522 2.709 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -12.501 -4.880 3.567 1.00 0.00 H new ATOM 605 N ALA A 45 -8.629 -1.049 -1.131 1.00 0.00 N ATOM 606 CA ALA A 45 -8.458 -0.888 -2.558 1.00 0.00 C ATOM 607 C ALA A 45 -7.090 -1.398 -3.026 1.00 0.00 C ATOM 608 O ALA A 45 -6.985 -1.990 -4.098 1.00 0.00 O ATOM 609 CB ALA A 45 -8.655 0.583 -2.936 1.00 0.00 C ATOM 0 H ALA A 45 -8.677 -0.172 -0.613 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.211 -1.491 -3.065 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.526 0.703 -4.012 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.659 0.900 -2.654 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -7.921 1.195 -2.412 1.00 0.00 H new ATOM 615 N CYS A 46 -6.040 -1.185 -2.236 1.00 0.00 N ATOM 616 CA CYS A 46 -4.720 -1.715 -2.516 1.00 0.00 C ATOM 617 C CYS A 46 -4.761 -3.230 -2.393 1.00 0.00 C ATOM 618 O CYS A 46 -4.385 -3.895 -3.346 1.00 0.00 O ATOM 619 CB CYS A 46 -3.701 -1.064 -1.580 1.00 0.00 C ATOM 620 SG CYS A 46 -2.037 -1.769 -1.556 1.00 0.00 S ATOM 0 H CYS A 46 -6.088 -0.635 -1.379 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.409 -1.480 -3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.618 -0.011 -1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.100 -1.103 -0.566 1.00 0.00 H new ATOM 625 N GLN A 47 -5.232 -3.789 -1.274 1.00 0.00 N ATOM 626 CA GLN A 47 -5.304 -5.231 -1.058 1.00 0.00 C ATOM 627 C GLN A 47 -6.024 -5.937 -2.210 1.00 0.00 C ATOM 628 O GLN A 47 -5.513 -6.934 -2.717 1.00 0.00 O ATOM 629 CB GLN A 47 -5.906 -5.562 0.324 1.00 0.00 C ATOM 630 CG GLN A 47 -4.926 -5.159 1.437 1.00 0.00 C ATOM 631 CD GLN A 47 -5.181 -5.691 2.846 1.00 0.00 C ATOM 632 OE1 GLN A 47 -6.320 -5.922 3.254 1.00 0.00 O ATOM 633 NE2 GLN A 47 -4.126 -5.859 3.644 1.00 0.00 N ATOM 0 H GLN A 47 -5.577 -3.243 -0.485 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.287 -5.623 -1.052 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.852 -5.035 0.453 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.124 -6.628 0.389 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -3.929 -5.479 1.135 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.910 -4.070 1.489 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.187 -5.665 3.296 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.258 -6.182 4.603 1.00 0.00 H new ATOM 642 N MET A 48 -7.150 -5.409 -2.692 1.00 0.00 N ATOM 643 CA MET A 48 -7.849 -6.028 -3.817 1.00 0.00 C ATOM 644 C MET A 48 -7.065 -5.892 -5.137 1.00 0.00 C ATOM 645 O MET A 48 -7.193 -6.742 -6.018 1.00 0.00 O ATOM 646 CB MET A 48 -9.298 -5.522 -3.890 1.00 0.00 C ATOM 647 CG MET A 48 -9.500 -4.100 -4.418 1.00 0.00 C ATOM 648 SD MET A 48 -10.401 -3.948 -5.985 1.00 0.00 S ATOM 649 CE MET A 48 -12.045 -4.532 -5.489 1.00 0.00 C ATOM 0 H MET A 48 -7.592 -4.566 -2.326 1.00 0.00 H new ATOM 0 HA MET A 48 -7.905 -7.103 -3.645 1.00 0.00 H new ATOM 0 HB2 MET A 48 -9.866 -6.204 -4.522 1.00 0.00 H new ATOM 0 HB3 MET A 48 -9.730 -5.579 -2.891 1.00 0.00 H new ATOM 0 HG2 MET A 48 -10.032 -3.525 -3.660 1.00 0.00 H new ATOM 0 HG3 MET A 48 -8.521 -3.637 -4.540 1.00 0.00 H new ATOM 0 HE1 MET A 48 -12.747 -4.383 -6.309 1.00 0.00 H new ATOM 0 HE2 MET A 48 -11.995 -5.593 -5.243 1.00 0.00 H new ATOM 0 HE3 MET A 48 -12.382 -3.972 -4.617 1.00 0.00 H new ATOM 659 N SER A 49 -6.217 -4.867 -5.274 1.00 0.00 N ATOM 660 CA SER A 49 -5.279 -4.690 -6.383 1.00 0.00 C ATOM 661 C SER A 49 -3.981 -5.503 -6.188 1.00 0.00 C ATOM 662 O SER A 49 -3.214 -5.644 -7.145 1.00 0.00 O ATOM 663 CB SER A 49 -4.975 -3.185 -6.544 1.00 0.00 C ATOM 664 OG SER A 49 -4.382 -2.855 -7.798 1.00 0.00 O ATOM 0 H SER A 49 -6.165 -4.112 -4.590 1.00 0.00 H new ATOM 0 HA SER A 49 -5.742 -5.072 -7.293 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.901 -2.621 -6.429 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.308 -2.869 -5.742 1.00 0.00 H new ATOM 0 HG SER A 49 -3.780 -3.577 -8.075 1.00 0.00 H new ATOM 670 N ALA A 50 -3.687 -6.005 -4.985 1.00 0.00 N ATOM 671 CA ALA A 50 -2.367 -6.468 -4.585 1.00 0.00 C ATOM 672 C ALA A 50 -2.236 -7.953 -4.881 1.00 0.00 C ATOM 673 O ALA A 50 -2.891 -8.780 -4.243 1.00 0.00 O ATOM 674 CB ALA A 50 -2.112 -6.152 -3.105 1.00 0.00 C ATOM 0 H ALA A 50 -4.384 -6.101 -4.247 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.605 -5.941 -5.160 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.120 -6.505 -2.823 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.172 -5.075 -2.947 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.863 -6.651 -2.492 1.00 0.00 H new ATOM 680 N GLN A 51 -1.405 -8.291 -5.866 1.00 0.00 N ATOM 681 CA GLN A 51 -1.275 -9.641 -6.388 1.00 0.00 C ATOM 682 C GLN A 51 0.212 -9.958 -6.530 1.00 0.00 C ATOM 683 O GLN A 51 0.836 -9.648 -7.551 1.00 0.00 O ATOM 684 CB GLN A 51 -2.056 -9.790 -7.703 1.00 0.00 C ATOM 685 CG GLN A 51 -3.548 -9.428 -7.565 1.00 0.00 C ATOM 686 CD GLN A 51 -4.413 -10.115 -8.615 1.00 0.00 C ATOM 687 OE1 GLN A 51 -4.402 -11.338 -8.736 1.00 0.00 O ATOM 688 NE2 GLN A 51 -5.198 -9.377 -9.383 1.00 0.00 N ATOM 0 H GLN A 51 -0.794 -7.618 -6.329 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.712 -10.367 -5.703 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.602 -9.153 -8.462 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -1.969 -10.818 -8.056 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -3.897 -9.709 -6.571 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.666 -8.348 -7.651 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -5.205 -8.362 -9.280 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -5.797 -9.823 -10.078 1.00 0.00 H new ATOM 697 N CYS A 52 0.780 -10.509 -5.459 1.00 0.00 N ATOM 698 CA CYS A 52 2.108 -11.086 -5.407 1.00 0.00 C ATOM 699 C CYS A 52 2.101 -12.491 -5.989 1.00 0.00 C ATOM 700 O CYS A 52 3.203 -13.010 -6.236 1.00 0.00 O ATOM 701 CB CYS A 52 2.601 -11.124 -3.955 1.00 0.00 C ATOM 702 SG CYS A 52 1.362 -11.284 -2.643 1.00 0.00 S ATOM 0 H CYS A 52 0.296 -10.564 -4.563 1.00 0.00 H new ATOM 0 HA CYS A 52 2.782 -10.468 -6.000 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.298 -11.957 -3.860 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.168 -10.211 -3.770 1.00 0.00 H new ATOM 0 HG CYS A 52 0.289 -11.838 -3.125 1.00 0.00 H new TER 707 CYS A 52