USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 226 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot -159:sc= -2.05! USER MOD Set 1.2: A 34 GLN : amide:sc= -2.37! C(o=-4.4!,f=-8!) USER MOD Set 2.1: A 2 GLN : amide:sc= -2.99! C(o=-2.5!,f=-2.9!) USER MOD Set 2.2: A 13 TYR OH : rot 177:sc= 0.505 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0057 USER MOD Single : A 4 HIS : no HD1:sc= -5.64! C(o=-5.6!,f=-5.5!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.784 K(o=0.78,f=-1.9!) USER MOD Single : A 14 SER OG : rot 81:sc= 1.12 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 57:sc= 0.709 USER MOD Single : A 24 THR OG1 : rot 46:sc= 0.542 USER MOD Single : A 26 GLN : amide:sc= -1.3 X(o=-1.3,f=-1.4) USER MOD Single : A 29 ASN : amide:sc= -5.4! C(o=-5.4!,f=-5!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.474 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -6.611 4.378 0.535 1.00 0.00 N ATOM 18 CA GLN A 2 -6.020 3.923 -0.761 1.00 0.00 C ATOM 19 C GLN A 2 -7.053 3.088 -1.518 1.00 0.00 C ATOM 20 O GLN A 2 -8.226 3.120 -1.199 1.00 0.00 O ATOM 21 CB GLN A 2 -4.772 3.075 -0.480 1.00 0.00 C ATOM 22 CG GLN A 2 -3.798 3.186 -1.668 1.00 0.00 C ATOM 23 CD GLN A 2 -2.830 4.351 -1.454 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.900 5.067 -0.477 1.00 0.00 O ATOM 25 NE2 GLN A 2 -1.908 4.571 -2.353 1.00 0.00 N ATOM 0 HA GLN A 2 -5.740 4.787 -1.364 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.287 3.415 0.435 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.054 2.034 -0.323 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -3.240 2.256 -1.778 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.356 3.333 -2.592 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.845 3.972 -3.176 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.251 5.342 -2.232 1.00 0.00 H new ATOM 34 N SER A 3 -6.605 2.362 -2.502 1.00 0.00 N ATOM 35 CA SER A 3 -7.548 1.533 -3.283 1.00 0.00 C ATOM 36 C SER A 3 -6.914 0.192 -3.648 1.00 0.00 C ATOM 37 O SER A 3 -5.749 -0.045 -3.399 1.00 0.00 O ATOM 38 CB SER A 3 -7.909 2.277 -4.553 1.00 0.00 C ATOM 39 OG SER A 3 -7.187 3.495 -4.463 1.00 0.00 O ATOM 0 H SER A 3 -5.629 2.310 -2.795 1.00 0.00 H new ATOM 0 HA SER A 3 -8.438 1.343 -2.683 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.625 1.711 -5.440 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.982 2.455 -4.618 1.00 0.00 H new ATOM 0 HG SER A 3 -7.366 4.041 -5.257 1.00 0.00 H new ATOM 45 N HIS A 4 -7.708 -0.653 -4.232 1.00 0.00 N ATOM 46 CA HIS A 4 -7.209 -1.996 -4.629 1.00 0.00 C ATOM 47 C HIS A 4 -5.941 -1.855 -5.504 1.00 0.00 C ATOM 48 O HIS A 4 -5.885 -1.018 -6.383 1.00 0.00 O ATOM 49 CB HIS A 4 -8.334 -2.679 -5.424 1.00 0.00 C ATOM 50 CG HIS A 4 -8.003 -4.148 -5.706 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.702 -4.904 -6.421 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.974 -4.945 -5.235 1.00 0.00 C ATOM 53 CE1 HIS A 4 -8.230 -6.081 -6.452 1.00 0.00 C ATOM 54 NE2 HIS A 4 -7.122 -6.200 -5.727 1.00 0.00 N ATOM 0 H HIS A 4 -8.687 -0.472 -4.454 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.943 -2.587 -3.753 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.268 -2.615 -4.865 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.489 -2.152 -6.365 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.180 -4.619 -4.580 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.677 -6.894 -7.005 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.536 -7.022 -5.579 1.00 0.00 H new ATOM 62 N TYR A 5 -4.949 -2.665 -5.211 1.00 0.00 N ATOM 63 CA TYR A 5 -3.661 -2.628 -5.989 1.00 0.00 C ATOM 64 C TYR A 5 -2.987 -1.251 -5.894 1.00 0.00 C ATOM 65 O TYR A 5 -2.205 -0.889 -6.752 1.00 0.00 O ATOM 66 CB TYR A 5 -3.922 -2.953 -7.467 1.00 0.00 C ATOM 67 CG TYR A 5 -4.182 -4.441 -7.639 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.163 -5.338 -7.455 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.432 -4.905 -7.988 1.00 0.00 C ATOM 70 CE1 TYR A 5 -3.382 -6.692 -7.609 1.00 0.00 C ATOM 71 CE2 TYR A 5 -5.657 -6.256 -8.150 1.00 0.00 C ATOM 72 CZ TYR A 5 -4.633 -7.161 -7.960 1.00 0.00 C ATOM 73 OH TYR A 5 -4.855 -8.514 -8.125 1.00 0.00 O ATOM 0 H TYR A 5 -4.974 -3.356 -4.461 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.997 -3.375 -5.555 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.779 -2.383 -7.827 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.064 -2.654 -8.070 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.179 -4.982 -7.187 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.241 -4.205 -8.136 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.571 -7.388 -7.454 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.640 -6.607 -8.427 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.792 -8.664 -8.370 1.00 0.00 H new ATOM 83 N GLY A 6 -3.295 -0.516 -4.848 1.00 0.00 N ATOM 84 CA GLY A 6 -2.677 0.834 -4.683 1.00 0.00 C ATOM 85 C GLY A 6 -1.519 0.798 -3.664 1.00 0.00 C ATOM 86 O GLY A 6 -1.576 0.089 -2.680 1.00 0.00 O ATOM 0 H GLY A 6 -3.942 -0.793 -4.110 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.307 1.187 -5.645 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.434 1.545 -4.352 1.00 0.00 H new ATOM 90 N GLN A 7 -0.489 1.566 -3.927 1.00 0.00 N ATOM 91 CA GLN A 7 0.669 1.586 -2.985 1.00 0.00 C ATOM 92 C GLN A 7 0.285 2.213 -1.644 1.00 0.00 C ATOM 93 O GLN A 7 0.039 3.399 -1.564 1.00 0.00 O ATOM 94 CB GLN A 7 1.789 2.410 -3.584 1.00 0.00 C ATOM 95 CG GLN A 7 2.811 2.668 -2.480 1.00 0.00 C ATOM 96 CD GLN A 7 4.185 2.895 -3.089 1.00 0.00 C ATOM 97 OE1 GLN A 7 4.341 3.008 -4.288 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.208 2.965 -2.293 1.00 0.00 N ATOM 0 H GLN A 7 -0.402 2.172 -4.743 1.00 0.00 H new ATOM 0 HA GLN A 7 0.983 0.555 -2.821 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.251 1.881 -4.418 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.404 3.351 -3.978 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.515 3.539 -1.895 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.842 1.820 -1.796 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.078 2.870 -1.286 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.142 3.115 -2.675 1.00 0.00 H new ATOM 107 N CYS A 8 0.251 1.411 -0.612 1.00 0.00 N ATOM 108 CA CYS A 8 -0.092 1.955 0.713 1.00 0.00 C ATOM 109 C CYS A 8 1.171 2.302 1.490 1.00 0.00 C ATOM 110 O CYS A 8 1.135 3.105 2.397 1.00 0.00 O ATOM 111 CB CYS A 8 -0.864 0.903 1.488 1.00 0.00 C ATOM 112 SG CYS A 8 -0.423 -0.831 1.214 1.00 0.00 S ATOM 0 H CYS A 8 0.446 0.410 -0.639 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.690 2.857 0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.747 1.115 2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.922 1.022 1.254 1.00 0.00 H new ATOM 117 N GLY A 9 2.274 1.699 1.122 1.00 0.00 N ATOM 118 CA GLY A 9 3.524 1.994 1.873 1.00 0.00 C ATOM 119 C GLY A 9 4.779 1.796 1.016 1.00 0.00 C ATOM 120 O GLY A 9 4.697 1.518 -0.164 1.00 0.00 O ATOM 0 H GLY A 9 2.360 1.033 0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.493 3.021 2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.580 1.348 2.749 1.00 0.00 H new ATOM 124 N GLY A 10 5.917 1.944 1.650 1.00 0.00 N ATOM 125 CA GLY A 10 7.202 1.782 0.925 1.00 0.00 C ATOM 126 C GLY A 10 8.080 3.028 1.099 1.00 0.00 C ATOM 127 O GLY A 10 7.601 4.136 1.025 1.00 0.00 O ATOM 0 H GLY A 10 6.005 2.171 2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.729 0.904 1.299 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.009 1.611 -0.134 1.00 0.00 H new ATOM 131 N ILE A 11 9.346 2.824 1.320 1.00 0.00 N ATOM 132 CA ILE A 11 10.242 4.000 1.502 1.00 0.00 C ATOM 133 C ILE A 11 9.995 5.028 0.395 1.00 0.00 C ATOM 134 O ILE A 11 9.604 4.685 -0.705 1.00 0.00 O ATOM 135 CB ILE A 11 11.704 3.532 1.466 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.952 2.624 2.680 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.636 4.759 1.535 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.391 2.109 2.652 1.00 0.00 C ATOM 0 H ILE A 11 9.795 1.910 1.382 1.00 0.00 H new ATOM 0 HA ILE A 11 10.032 4.468 2.464 1.00 0.00 H new ATOM 0 HB ILE A 11 11.904 2.985 0.544 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.771 3.176 3.602 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.255 1.786 2.668 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.675 4.429 1.510 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.442 5.412 0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.451 5.305 2.460 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.564 1.465 3.514 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.557 1.541 1.736 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.080 2.953 2.685 1.00 0.00 H new ATOM 150 N GLY A 12 10.233 6.268 0.714 1.00 0.00 N ATOM 151 CA GLY A 12 10.026 7.344 -0.294 1.00 0.00 C ATOM 152 C GLY A 12 8.527 7.601 -0.565 1.00 0.00 C ATOM 153 O GLY A 12 8.180 8.347 -1.459 1.00 0.00 O ATOM 0 H GLY A 12 10.561 6.583 1.627 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.494 8.264 0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.521 7.069 -1.225 1.00 0.00 H new ATOM 157 N TYR A 13 7.678 6.974 0.207 1.00 0.00 N ATOM 158 CA TYR A 13 6.209 7.172 0.003 1.00 0.00 C ATOM 159 C TYR A 13 5.651 8.198 0.994 1.00 0.00 C ATOM 160 O TYR A 13 5.853 8.084 2.188 1.00 0.00 O ATOM 161 CB TYR A 13 5.521 5.826 0.231 1.00 0.00 C ATOM 162 CG TYR A 13 4.003 5.956 0.056 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.458 6.371 -1.143 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.156 5.653 1.103 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.091 6.475 -1.290 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.797 5.759 0.955 1.00 0.00 C ATOM 167 CZ TYR A 13 1.250 6.167 -0.241 1.00 0.00 C ATOM 168 OH TYR A 13 -0.119 6.261 -0.390 1.00 0.00 O ATOM 0 H TYR A 13 7.933 6.339 0.963 1.00 0.00 H new ATOM 0 HA TYR A 13 6.028 7.543 -1.006 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.911 5.089 -0.471 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.747 5.462 1.233 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.107 6.616 -1.971 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.568 5.329 2.048 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.676 6.800 -2.233 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.149 5.520 1.785 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.559 5.960 0.432 1.00 0.00 H new ATOM 178 N SER A 14 4.954 9.183 0.469 1.00 0.00 N ATOM 179 CA SER A 14 4.354 10.233 1.353 1.00 0.00 C ATOM 180 C SER A 14 2.832 10.248 1.190 1.00 0.00 C ATOM 181 O SER A 14 2.251 11.265 0.861 1.00 0.00 O ATOM 182 CB SER A 14 4.916 11.600 0.956 1.00 0.00 C ATOM 183 OG SER A 14 4.236 11.926 -0.247 1.00 0.00 O ATOM 0 H SER A 14 4.777 9.303 -0.528 1.00 0.00 H new ATOM 0 HA SER A 14 4.600 10.013 2.392 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.733 12.345 1.730 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.994 11.557 0.804 1.00 0.00 H new ATOM 0 HG SER A 14 3.347 12.279 -0.035 1.00 0.00 H new ATOM 189 N GLY A 15 2.222 9.111 1.422 1.00 0.00 N ATOM 190 CA GLY A 15 0.744 9.020 1.284 1.00 0.00 C ATOM 191 C GLY A 15 0.136 8.158 2.411 1.00 0.00 C ATOM 192 O GLY A 15 0.844 7.656 3.263 1.00 0.00 O ATOM 0 H GLY A 15 2.687 8.247 1.700 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.310 10.020 1.311 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.491 8.589 0.315 1.00 0.00 H new ATOM 196 N PRO A 16 -1.176 8.011 2.385 1.00 0.00 N ATOM 197 CA PRO A 16 -1.883 7.220 3.398 1.00 0.00 C ATOM 198 C PRO A 16 -1.512 5.746 3.289 1.00 0.00 C ATOM 199 O PRO A 16 -1.090 5.295 2.248 1.00 0.00 O ATOM 200 CB PRO A 16 -3.372 7.402 3.084 1.00 0.00 C ATOM 201 CG PRO A 16 -3.466 8.186 1.749 1.00 0.00 C ATOM 202 CD PRO A 16 -2.038 8.611 1.358 1.00 0.00 C ATOM 0 HA PRO A 16 -1.626 7.543 4.407 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.868 6.435 2.998 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.871 7.946 3.886 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.907 7.564 0.970 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.108 9.059 1.862 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.777 8.252 0.363 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.938 9.696 1.342 1.00 0.00 H new ATOM 210 N THR A 17 -1.709 5.024 4.359 1.00 0.00 N ATOM 211 CA THR A 17 -1.346 3.570 4.351 1.00 0.00 C ATOM 212 C THR A 17 -2.553 2.688 4.671 1.00 0.00 C ATOM 213 O THR A 17 -2.406 1.507 4.918 1.00 0.00 O ATOM 214 CB THR A 17 -0.255 3.330 5.402 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.741 3.965 6.582 1.00 0.00 O ATOM 216 CG2 THR A 17 1.039 4.064 5.052 1.00 0.00 C ATOM 0 H THR A 17 -2.102 5.371 5.234 1.00 0.00 H new ATOM 0 HA THR A 17 -0.991 3.308 3.354 1.00 0.00 H new ATOM 0 HB THR A 17 -0.052 2.262 5.487 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.091 3.851 7.306 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.787 3.869 5.820 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.408 3.712 4.089 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.846 5.135 4.997 1.00 0.00 H new ATOM 224 N VAL A 18 -3.720 3.265 4.664 1.00 0.00 N ATOM 225 CA VAL A 18 -4.934 2.448 4.958 1.00 0.00 C ATOM 226 C VAL A 18 -5.548 1.929 3.654 1.00 0.00 C ATOM 227 O VAL A 18 -5.977 2.702 2.820 1.00 0.00 O ATOM 228 CB VAL A 18 -5.965 3.318 5.690 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.134 2.440 6.159 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.305 3.965 6.910 1.00 0.00 C ATOM 0 H VAL A 18 -3.888 4.252 4.471 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.651 1.601 5.582 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.334 4.090 5.015 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.867 3.057 6.679 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.604 1.968 5.296 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.762 1.670 6.835 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.034 4.584 7.433 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.941 3.188 7.582 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.469 4.585 6.586 1.00 0.00 H new ATOM 240 N CYS A 19 -5.574 0.630 3.503 1.00 0.00 N ATOM 241 CA CYS A 19 -6.170 0.054 2.263 1.00 0.00 C ATOM 242 C CYS A 19 -7.700 0.103 2.360 1.00 0.00 C ATOM 243 O CYS A 19 -8.261 -0.052 3.425 1.00 0.00 O ATOM 244 CB CYS A 19 -5.722 -1.387 2.105 1.00 0.00 C ATOM 245 SG CYS A 19 -3.978 -1.704 1.699 1.00 0.00 S ATOM 0 H CYS A 19 -5.214 -0.048 4.175 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.840 0.634 1.401 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.948 -1.910 3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.333 -1.842 1.326 1.00 0.00 H new ATOM 250 N ALA A 20 -8.343 0.325 1.247 1.00 0.00 N ATOM 251 CA ALA A 20 -9.834 0.397 1.264 1.00 0.00 C ATOM 252 C ALA A 20 -10.438 -0.925 1.748 1.00 0.00 C ATOM 253 O ALA A 20 -9.775 -1.941 1.772 1.00 0.00 O ATOM 254 CB ALA A 20 -10.330 0.686 -0.152 1.00 0.00 C ATOM 0 H ALA A 20 -7.907 0.459 0.334 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.141 1.189 1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.419 0.741 -0.152 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.919 1.635 -0.495 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.007 -0.112 -0.821 1.00 0.00 H new ATOM 260 N SER A 21 -11.690 -0.878 2.128 1.00 0.00 N ATOM 261 CA SER A 21 -12.359 -2.119 2.608 1.00 0.00 C ATOM 262 C SER A 21 -12.234 -3.231 1.563 1.00 0.00 C ATOM 263 O SER A 21 -12.217 -2.973 0.377 1.00 0.00 O ATOM 264 CB SER A 21 -13.839 -1.820 2.848 1.00 0.00 C ATOM 265 OG SER A 21 -13.850 -1.050 4.040 1.00 0.00 O ATOM 0 H SER A 21 -12.271 -0.040 2.126 1.00 0.00 H new ATOM 0 HA SER A 21 -11.883 -2.449 3.531 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.274 -1.269 2.014 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.417 -2.737 2.961 1.00 0.00 H new ATOM 0 HG SER A 21 -14.773 -0.812 4.267 1.00 0.00 H new ATOM 271 N GLY A 22 -12.147 -4.447 2.026 1.00 0.00 N ATOM 272 CA GLY A 22 -12.024 -5.581 1.082 1.00 0.00 C ATOM 273 C GLY A 22 -10.554 -5.857 0.740 1.00 0.00 C ATOM 274 O GLY A 22 -10.215 -6.925 0.269 1.00 0.00 O ATOM 0 H GLY A 22 -12.156 -4.699 3.014 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.473 -6.473 1.520 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.578 -5.360 0.169 1.00 0.00 H new ATOM 278 N THR A 23 -9.721 -4.878 0.988 1.00 0.00 N ATOM 279 CA THR A 23 -8.266 -5.037 0.691 1.00 0.00 C ATOM 280 C THR A 23 -7.421 -4.824 1.942 1.00 0.00 C ATOM 281 O THR A 23 -7.912 -4.427 2.979 1.00 0.00 O ATOM 282 CB THR A 23 -7.868 -3.991 -0.353 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.752 -2.899 -0.130 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.172 -4.471 -1.762 1.00 0.00 C ATOM 0 H THR A 23 -9.986 -3.976 1.383 1.00 0.00 H new ATOM 0 HA THR A 23 -8.092 -6.048 0.324 1.00 0.00 H new ATOM 0 HB THR A 23 -6.806 -3.763 -0.266 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.666 -2.593 0.797 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.877 -3.705 -2.479 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.617 -5.388 -1.962 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.240 -4.666 -1.858 1.00 0.00 H new ATOM 292 N THR A 24 -6.158 -5.096 1.801 1.00 0.00 N ATOM 293 CA THR A 24 -5.225 -4.922 2.951 1.00 0.00 C ATOM 294 C THR A 24 -3.838 -4.549 2.427 1.00 0.00 C ATOM 295 O THR A 24 -3.544 -4.751 1.268 1.00 0.00 O ATOM 296 CB THR A 24 -5.147 -6.224 3.745 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.667 -7.220 2.870 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.093 -6.201 4.944 1.00 0.00 C ATOM 0 H THR A 24 -5.727 -5.432 0.939 1.00 0.00 H new ATOM 0 HA THR A 24 -5.589 -4.127 3.602 1.00 0.00 H new ATOM 0 HB THR A 24 -4.126 -6.390 4.089 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.274 -7.110 1.979 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.014 -7.142 5.488 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.824 -5.376 5.604 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.118 -6.068 4.597 1.00 0.00 H new ATOM 306 N CYS A 25 -3.008 -4.022 3.286 1.00 0.00 N ATOM 307 CA CYS A 25 -1.651 -3.608 2.820 1.00 0.00 C ATOM 308 C CYS A 25 -0.648 -4.759 2.925 1.00 0.00 C ATOM 309 O CYS A 25 -0.613 -5.471 3.909 1.00 0.00 O ATOM 310 CB CYS A 25 -1.171 -2.437 3.670 1.00 0.00 C ATOM 311 SG CYS A 25 0.218 -1.471 3.026 1.00 0.00 S ATOM 0 H CYS A 25 -3.204 -3.862 4.274 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.720 -3.316 1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.012 -1.761 3.822 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.890 -2.822 4.650 1.00 0.00 H new ATOM 316 N GLN A 26 0.148 -4.911 1.889 1.00 0.00 N ATOM 317 CA GLN A 26 1.173 -5.996 1.884 1.00 0.00 C ATOM 318 C GLN A 26 2.539 -5.429 1.497 1.00 0.00 C ATOM 319 O GLN A 26 2.725 -4.935 0.394 1.00 0.00 O ATOM 320 CB GLN A 26 0.772 -7.061 0.859 1.00 0.00 C ATOM 321 CG GLN A 26 -0.549 -7.704 1.279 1.00 0.00 C ATOM 322 CD GLN A 26 -0.692 -9.061 0.586 1.00 0.00 C ATOM 323 OE1 GLN A 26 0.259 -9.809 0.462 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.859 -9.417 0.122 1.00 0.00 N ATOM 0 H GLN A 26 0.129 -4.330 1.051 1.00 0.00 H new ATOM 0 HA GLN A 26 1.233 -6.433 2.881 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.671 -6.610 -0.128 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.550 -7.820 0.785 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.578 -7.830 2.361 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.384 -7.056 1.012 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.660 -8.794 0.223 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.970 -10.319 -0.342 1.00 0.00 H new ATOM 333 N VAL A 27 3.469 -5.503 2.410 1.00 0.00 N ATOM 334 CA VAL A 27 4.830 -4.980 2.111 1.00 0.00 C ATOM 335 C VAL A 27 5.408 -5.718 0.904 1.00 0.00 C ATOM 336 O VAL A 27 5.597 -6.918 0.940 1.00 0.00 O ATOM 337 CB VAL A 27 5.734 -5.201 3.329 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.111 -4.594 3.049 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.122 -4.507 4.549 1.00 0.00 C ATOM 0 H VAL A 27 3.346 -5.900 3.342 1.00 0.00 H new ATOM 0 HA VAL A 27 4.772 -3.915 1.887 1.00 0.00 H new ATOM 0 HB VAL A 27 5.831 -6.269 3.523 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.759 -4.748 3.912 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.550 -5.075 2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.006 -3.526 2.860 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.764 -4.663 5.416 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.031 -3.439 4.352 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.135 -4.924 4.748 1.00 0.00 H new ATOM 349 N LEU A 28 5.682 -4.986 -0.139 1.00 0.00 N ATOM 350 CA LEU A 28 6.228 -5.635 -1.355 1.00 0.00 C ATOM 351 C LEU A 28 7.752 -5.749 -1.157 1.00 0.00 C ATOM 352 O LEU A 28 8.315 -6.824 -1.204 1.00 0.00 O ATOM 353 CB LEU A 28 5.906 -4.716 -2.570 1.00 0.00 C ATOM 354 CG LEU A 28 5.767 -5.499 -3.913 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.555 -6.765 -3.946 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.304 -5.811 -4.150 1.00 0.00 C ATOM 0 H LEU A 28 5.552 -3.976 -0.199 1.00 0.00 H new ATOM 0 HA LEU A 28 5.800 -6.622 -1.529 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.979 -4.177 -2.374 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.694 -3.970 -2.672 1.00 0.00 H new ATOM 0 HG LEU A 28 6.169 -4.861 -4.700 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.412 -7.258 -4.908 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.612 -6.539 -3.807 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.217 -7.425 -3.147 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.196 -6.358 -5.086 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.924 -6.418 -3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.738 -4.881 -4.206 1.00 0.00 H new ATOM 368 N ASN A 29 8.371 -4.618 -0.942 1.00 0.00 N ATOM 369 CA ASN A 29 9.846 -4.592 -0.700 1.00 0.00 C ATOM 370 C ASN A 29 10.167 -3.328 0.134 1.00 0.00 C ATOM 371 O ASN A 29 9.272 -2.563 0.438 1.00 0.00 O ATOM 372 CB ASN A 29 10.592 -4.559 -2.047 1.00 0.00 C ATOM 373 CG ASN A 29 9.693 -5.092 -3.163 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.771 -6.247 -3.528 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.836 -4.293 -3.736 1.00 0.00 N ATOM 0 H ASN A 29 7.916 -3.705 -0.923 1.00 0.00 H new ATOM 0 HA ASN A 29 10.166 -5.483 -0.160 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.901 -3.539 -2.275 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.499 -5.160 -1.983 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.237 -4.640 -4.485 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.765 -3.321 -3.435 1.00 0.00 H new ATOM 382 N PRO A 30 11.427 -3.116 0.498 1.00 0.00 N ATOM 383 CA PRO A 30 11.788 -1.943 1.305 1.00 0.00 C ATOM 384 C PRO A 30 11.655 -0.651 0.492 1.00 0.00 C ATOM 385 O PRO A 30 12.287 0.342 0.791 1.00 0.00 O ATOM 386 CB PRO A 30 13.267 -2.162 1.682 1.00 0.00 C ATOM 387 CG PRO A 30 13.685 -3.548 1.108 1.00 0.00 C ATOM 388 CD PRO A 30 12.553 -4.006 0.172 1.00 0.00 C ATOM 0 HA PRO A 30 11.137 -1.842 2.173 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.891 -1.370 1.269 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.396 -2.138 2.764 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.627 -3.473 0.566 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.837 -4.269 1.912 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.842 -3.915 -0.875 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.295 -5.051 0.342 1.00 0.00 H new ATOM 396 N TYR A 31 10.834 -0.694 -0.520 1.00 0.00 N ATOM 397 CA TYR A 31 10.645 0.511 -1.362 1.00 0.00 C ATOM 398 C TYR A 31 9.248 0.507 -1.989 1.00 0.00 C ATOM 399 O TYR A 31 8.965 1.295 -2.868 1.00 0.00 O ATOM 400 CB TYR A 31 11.676 0.476 -2.496 1.00 0.00 C ATOM 401 CG TYR A 31 13.075 0.787 -1.954 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.885 -0.225 -1.478 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.552 2.084 -1.943 1.00 0.00 C ATOM 404 CE1 TYR A 31 15.148 0.055 -0.996 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.815 2.363 -1.461 1.00 0.00 C ATOM 406 CZ TYR A 31 15.621 1.351 -0.982 1.00 0.00 C ATOM 407 OH TYR A 31 16.887 1.629 -0.507 1.00 0.00 O ATOM 0 H TYR A 31 10.289 -1.511 -0.797 1.00 0.00 H new ATOM 0 HA TYR A 31 10.764 1.402 -0.745 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.672 -0.506 -2.970 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.407 1.201 -3.264 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.527 -1.244 -1.483 1.00 0.00 H new ATOM 0 HD2 TYR A 31 12.931 2.886 -2.315 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.771 -0.747 -0.627 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.175 3.381 -1.459 1.00 0.00 H new ATOM 0 HH TYR A 31 17.056 2.592 -0.572 1.00 0.00 H new ATOM 417 N TYR A 32 8.392 -0.379 -1.526 1.00 0.00 N ATOM 418 CA TYR A 32 7.030 -0.440 -2.137 1.00 0.00 C ATOM 419 C TYR A 32 6.107 -1.405 -1.373 1.00 0.00 C ATOM 420 O TYR A 32 6.525 -2.463 -0.950 1.00 0.00 O ATOM 421 CB TYR A 32 7.218 -0.941 -3.581 1.00 0.00 C ATOM 422 CG TYR A 32 5.889 -1.331 -4.244 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.720 -0.613 -4.027 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.849 -2.421 -5.085 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.546 -0.992 -4.654 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.680 -2.787 -5.705 1.00 0.00 C ATOM 427 CZ TYR A 32 3.523 -2.077 -5.499 1.00 0.00 C ATOM 428 OH TYR A 32 2.367 -2.422 -6.159 1.00 0.00 O ATOM 0 H TYR A 32 8.573 -1.043 -0.773 1.00 0.00 H new ATOM 0 HA TYR A 32 6.562 0.544 -2.102 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.701 -0.163 -4.172 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.886 -1.802 -3.580 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.727 0.242 -3.368 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.748 -2.994 -5.259 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.640 -0.431 -4.478 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.670 -3.644 -6.363 1.00 0.00 H new ATOM 0 HH TYR A 32 2.416 -3.361 -6.435 1.00 0.00 H new ATOM 438 N SER A 33 4.872 -1.000 -1.190 1.00 0.00 N ATOM 439 CA SER A 33 3.891 -1.890 -0.497 1.00 0.00 C ATOM 440 C SER A 33 2.547 -1.793 -1.196 1.00 0.00 C ATOM 441 O SER A 33 1.912 -0.753 -1.177 1.00 0.00 O ATOM 442 CB SER A 33 3.724 -1.462 0.938 1.00 0.00 C ATOM 443 OG SER A 33 5.013 -1.618 1.509 1.00 0.00 O ATOM 0 H SER A 33 4.504 -0.097 -1.489 1.00 0.00 H new ATOM 0 HA SER A 33 4.260 -2.915 -0.528 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.382 -0.429 1.007 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.985 -2.077 1.452 1.00 0.00 H new ATOM 0 HG SER A 33 4.987 -1.355 2.453 1.00 0.00 H new ATOM 449 N GLN A 34 2.127 -2.896 -1.758 1.00 0.00 N ATOM 450 CA GLN A 34 0.836 -2.905 -2.542 1.00 0.00 C ATOM 451 C GLN A 34 -0.401 -3.260 -1.668 1.00 0.00 C ATOM 452 O GLN A 34 -0.290 -3.953 -0.676 1.00 0.00 O ATOM 453 CB GLN A 34 1.010 -3.941 -3.665 1.00 0.00 C ATOM 454 CG GLN A 34 -0.230 -3.974 -4.566 1.00 0.00 C ATOM 455 CD GLN A 34 0.197 -3.840 -6.024 1.00 0.00 C ATOM 456 OE1 GLN A 34 1.076 -4.537 -6.493 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.398 -2.959 -6.774 1.00 0.00 N ATOM 0 H GLN A 34 2.613 -3.792 -1.714 1.00 0.00 H new ATOM 0 HA GLN A 34 0.643 -1.906 -2.933 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.891 -3.697 -4.259 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.179 -4.928 -3.234 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.774 -4.907 -4.420 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.909 -3.164 -4.299 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.136 -2.372 -6.384 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.127 -2.855 -7.752 1.00 0.00 H new ATOM 466 N CYS A 35 -1.563 -2.758 -2.083 1.00 0.00 N ATOM 467 CA CYS A 35 -2.840 -3.027 -1.316 1.00 0.00 C ATOM 468 C CYS A 35 -3.664 -4.144 -1.977 1.00 0.00 C ATOM 469 O CYS A 35 -4.329 -3.902 -2.963 1.00 0.00 O ATOM 470 CB CYS A 35 -3.710 -1.760 -1.339 1.00 0.00 C ATOM 471 SG CYS A 35 -3.606 -0.599 0.049 1.00 0.00 S ATOM 0 H CYS A 35 -1.677 -2.178 -2.914 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.565 -3.320 -0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.466 -1.210 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.750 -2.076 -1.427 1.00 0.00 H new ATOM 476 N LEU A 36 -3.630 -5.334 -1.414 1.00 0.00 N ATOM 477 CA LEU A 36 -4.432 -6.456 -2.014 1.00 0.00 C ATOM 478 C LEU A 36 -5.516 -6.895 -1.028 1.00 0.00 C ATOM 479 O LEU A 36 -5.162 -7.061 0.128 1.00 0.00 O ATOM 480 CB LEU A 36 -3.542 -7.659 -2.322 1.00 0.00 C ATOM 481 CG LEU A 36 -2.392 -7.286 -3.295 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.892 -6.401 -4.463 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.251 -6.587 -2.527 1.00 0.00 C ATOM 484 OXT LEU A 36 -6.637 -7.037 -1.486 1.00 0.00 O ATOM 0 H LEU A 36 -3.093 -5.574 -0.581 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.880 -6.095 -2.940 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.122 -8.049 -1.394 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.145 -8.456 -2.759 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.010 -8.209 -3.731 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.057 -6.162 -5.121 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.655 -6.938 -5.026 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.316 -5.479 -4.065 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.450 -6.330 -3.220 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.631 -5.679 -2.059 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.865 -7.257 -1.759 1.00 0.00 H new