USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 VAL C :(NH2R) USER MOD Set 1.1: A 7 THR OG1 : rot 95:sc= 0.719 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.615 USER MOD Single : A 1 CYS N :NH3+ -155:sc= 0 (180deg=-0.132) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -129:sc= -0.297 USER MOD Single : A 13 ASN : amide:sc= -0.667 K(o=-0.67,f=-1.6) USER MOD Single : A 16 THR OG1 : rot -108:sc= 1.2 USER MOD Single : A 24 THR OG1 : rot 128:sc= -1.17 USER MOD Single : A 26 ASN : amide:sc= -0.0814 X(o=-0.081,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.951 3.343 -2.986 1.00 0.00 N ATOM 2 CA CYS A 1 5.322 1.941 -3.100 1.00 0.00 C ATOM 3 C CYS A 1 5.141 1.487 -4.536 1.00 0.00 C ATOM 4 O CYS A 1 5.971 0.775 -5.093 1.00 0.00 O ATOM 5 CB CYS A 1 4.485 1.081 -2.150 1.00 0.00 C ATOM 6 SG CYS A 1 4.660 1.527 -0.390 1.00 0.00 S ATOM 0 H3 CYS A 1 5.445 3.768 -2.176 1.00 0.00 H new ATOM 0 HA CYS A 1 6.369 1.824 -2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.435 1.164 -2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.768 0.036 -2.279 1.00 0.00 H new ATOM 11 N GLY A 2 4.046 1.926 -5.135 1.00 0.00 N ATOM 12 CA GLY A 2 3.758 1.570 -6.505 1.00 0.00 C ATOM 13 C GLY A 2 2.834 0.381 -6.594 1.00 0.00 C ATOM 14 O GLY A 2 2.217 0.139 -7.632 1.00 0.00 O ATOM 0 H GLY A 2 3.349 2.525 -4.693 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.305 2.421 -7.014 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.689 1.346 -7.026 1.00 0.00 H new ATOM 18 N GLU A 3 2.741 -0.366 -5.507 1.00 0.00 N ATOM 19 CA GLU A 3 1.889 -1.544 -5.475 1.00 0.00 C ATOM 20 C GLU A 3 0.472 -1.211 -5.060 1.00 0.00 C ATOM 21 O GLU A 3 0.194 -0.161 -4.469 1.00 0.00 O ATOM 22 CB GLU A 3 2.425 -2.611 -4.529 1.00 0.00 C ATOM 23 CG GLU A 3 3.772 -3.162 -4.927 1.00 0.00 C ATOM 24 CD GLU A 3 4.907 -2.459 -4.217 1.00 0.00 C ATOM 25 OE1 GLU A 3 4.627 -1.521 -3.441 1.00 0.00 O ATOM 26 OE2 GLU A 3 6.071 -2.858 -4.417 1.00 0.00 O ATOM 0 H GLU A 3 3.242 -0.180 -4.638 1.00 0.00 H new ATOM 0 HA GLU A 3 1.887 -1.929 -6.495 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.498 -2.190 -3.526 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.709 -3.431 -4.479 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.808 -4.228 -4.701 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.901 -3.060 -6.005 1.00 0.00 H new ATOM 33 N THR A 4 -0.410 -2.140 -5.363 1.00 0.00 N ATOM 34 CA THR A 4 -1.814 -2.022 -5.034 1.00 0.00 C ATOM 35 C THR A 4 -2.226 -3.186 -4.142 1.00 0.00 C ATOM 36 O THR A 4 -1.620 -4.257 -4.186 1.00 0.00 O ATOM 37 CB THR A 4 -2.685 -1.991 -6.305 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.244 -2.997 -7.227 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.626 -0.624 -6.971 1.00 0.00 C ATOM 0 H THR A 4 -0.171 -3.005 -5.848 1.00 0.00 H new ATOM 0 HA THR A 4 -1.967 -1.082 -4.503 1.00 0.00 H new ATOM 0 HB THR A 4 -3.717 -2.191 -6.015 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.804 -2.972 -8.031 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.249 -0.628 -7.866 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.991 0.134 -6.278 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.596 -0.398 -7.247 1.00 0.00 H new ATOM 47 N CYS A 5 -3.227 -2.970 -3.311 1.00 0.00 N ATOM 48 CA CYS A 5 -3.677 -4.002 -2.392 1.00 0.00 C ATOM 49 C CYS A 5 -5.192 -4.092 -2.347 1.00 0.00 C ATOM 50 O CYS A 5 -5.809 -3.772 -1.339 1.00 0.00 O ATOM 51 CB CYS A 5 -3.131 -3.720 -0.997 1.00 0.00 C ATOM 52 SG CYS A 5 -3.370 -1.999 -0.455 1.00 0.00 S ATOM 0 H CYS A 5 -3.744 -2.093 -3.252 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.299 -4.960 -2.750 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.616 -4.387 -0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.066 -3.953 -0.979 1.00 0.00 H new ATOM 57 N PHE A 6 -5.791 -4.546 -3.438 1.00 0.00 N ATOM 58 CA PHE A 6 -7.243 -4.694 -3.509 1.00 0.00 C ATOM 59 C PHE A 6 -7.744 -5.649 -2.426 1.00 0.00 C ATOM 60 O PHE A 6 -8.893 -5.574 -1.999 1.00 0.00 O ATOM 61 CB PHE A 6 -7.672 -5.202 -4.886 1.00 0.00 C ATOM 62 CG PHE A 6 -7.507 -4.194 -5.994 1.00 0.00 C ATOM 63 CD1 PHE A 6 -6.260 -3.680 -6.312 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.608 -3.760 -6.714 1.00 0.00 C ATOM 65 CE1 PHE A 6 -6.114 -2.754 -7.327 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.468 -2.834 -7.730 1.00 0.00 C ATOM 67 CZ PHE A 6 -7.220 -2.330 -8.036 1.00 0.00 C ATOM 0 H PHE A 6 -5.297 -4.819 -4.288 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.685 -3.711 -3.344 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.092 -6.092 -5.130 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.718 -5.506 -4.839 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.392 -4.007 -5.760 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.587 -4.150 -6.478 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.136 -2.362 -7.565 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.334 -2.505 -8.284 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.109 -1.605 -8.829 1.00 0.00 H new ATOM 77 N THR A 7 -6.869 -6.539 -1.989 1.00 0.00 N ATOM 78 CA THR A 7 -7.203 -7.512 -0.960 1.00 0.00 C ATOM 79 C THR A 7 -6.944 -6.972 0.442 1.00 0.00 C ATOM 80 O THR A 7 -7.113 -7.682 1.432 1.00 0.00 O ATOM 81 CB THR A 7 -6.373 -8.779 -1.156 1.00 0.00 C ATOM 82 OG1 THR A 7 -5.006 -8.424 -1.418 1.00 0.00 O ATOM 83 CG2 THR A 7 -6.923 -9.606 -2.303 1.00 0.00 C ATOM 0 H THR A 7 -5.912 -6.608 -2.335 1.00 0.00 H new ATOM 0 HA THR A 7 -8.267 -7.730 -1.055 1.00 0.00 H new ATOM 0 HB THR A 7 -6.424 -9.376 -0.246 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.497 -8.443 -0.581 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.318 -10.504 -2.427 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.953 -9.889 -2.086 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.894 -9.020 -3.221 1.00 0.00 H new ATOM 91 N GLY A 8 -6.513 -5.724 0.515 1.00 0.00 N ATOM 92 CA GLY A 8 -6.218 -5.107 1.794 1.00 0.00 C ATOM 93 C GLY A 8 -4.964 -5.684 2.412 1.00 0.00 C ATOM 94 O GLY A 8 -4.838 -5.777 3.631 1.00 0.00 O ATOM 0 H GLY A 8 -6.361 -5.121 -0.294 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.098 -4.032 1.661 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.059 -5.253 2.472 1.00 0.00 H new ATOM 98 N THR A 9 -4.038 -6.074 1.554 1.00 0.00 N ATOM 99 CA THR A 9 -2.780 -6.657 1.980 1.00 0.00 C ATOM 100 C THR A 9 -1.690 -6.341 0.968 1.00 0.00 C ATOM 101 O THR A 9 -1.894 -6.495 -0.235 1.00 0.00 O ATOM 102 CB THR A 9 -2.908 -8.186 2.132 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.951 -8.674 1.272 1.00 0.00 O ATOM 104 CG2 THR A 9 -3.205 -8.574 3.574 1.00 0.00 C ATOM 0 H THR A 9 -4.138 -5.995 0.542 1.00 0.00 H new ATOM 0 HA THR A 9 -2.518 -6.228 2.947 1.00 0.00 H new ATOM 0 HB THR A 9 -1.957 -8.637 1.848 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.028 -9.646 1.370 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.290 -9.658 3.649 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.397 -8.228 4.218 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.142 -8.114 3.889 1.00 0.00 H new ATOM 112 N CYS A 10 -0.542 -5.893 1.448 1.00 0.00 N ATOM 113 CA CYS A 10 0.558 -5.563 0.562 1.00 0.00 C ATOM 114 C CYS A 10 1.448 -6.762 0.381 1.00 0.00 C ATOM 115 O CYS A 10 1.686 -7.534 1.309 1.00 0.00 O ATOM 116 CB CYS A 10 1.367 -4.376 1.080 1.00 0.00 C ATOM 117 SG CYS A 10 2.089 -3.369 -0.252 1.00 0.00 S ATOM 0 H CYS A 10 -0.349 -5.751 2.439 1.00 0.00 H new ATOM 0 HA CYS A 10 0.136 -5.276 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.724 -3.747 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.166 -4.742 1.725 1.00 0.00 H new ATOM 122 N TYR A 11 1.919 -6.903 -0.829 1.00 0.00 N ATOM 123 CA TYR A 11 2.787 -7.999 -1.199 1.00 0.00 C ATOM 124 C TYR A 11 4.237 -7.616 -0.961 1.00 0.00 C ATOM 125 O TYR A 11 5.100 -8.473 -0.780 1.00 0.00 O ATOM 126 CB TYR A 11 2.556 -8.356 -2.665 1.00 0.00 C ATOM 127 CG TYR A 11 1.393 -9.300 -2.891 1.00 0.00 C ATOM 128 CD1 TYR A 11 0.141 -9.045 -2.341 1.00 0.00 C ATOM 129 CD2 TYR A 11 1.551 -10.452 -3.652 1.00 0.00 C ATOM 130 CE1 TYR A 11 -0.918 -9.909 -2.545 1.00 0.00 C ATOM 131 CE2 TYR A 11 0.496 -11.320 -3.861 1.00 0.00 C ATOM 132 CZ TYR A 11 -0.735 -11.045 -3.306 1.00 0.00 C ATOM 133 OH TYR A 11 -1.787 -11.909 -3.510 1.00 0.00 O ATOM 0 H TYR A 11 1.713 -6.260 -1.593 1.00 0.00 H new ATOM 0 HA TYR A 11 2.559 -8.870 -0.584 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.382 -7.440 -3.229 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.463 -8.810 -3.066 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.006 -8.157 -1.744 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.514 -10.673 -4.087 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.884 -9.696 -2.111 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.636 -12.210 -4.457 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.491 -12.658 -4.068 1.00 0.00 H new ATOM 143 N THR A 12 4.491 -6.319 -0.954 1.00 0.00 N ATOM 144 CA THR A 12 5.832 -5.815 -0.728 1.00 0.00 C ATOM 145 C THR A 12 5.996 -5.339 0.711 1.00 0.00 C ATOM 146 O THR A 12 5.103 -4.706 1.281 1.00 0.00 O ATOM 147 CB THR A 12 6.170 -4.669 -1.693 1.00 0.00 C ATOM 148 OG1 THR A 12 5.889 -5.076 -3.036 1.00 0.00 O ATOM 149 CG2 THR A 12 7.636 -4.266 -1.586 1.00 0.00 C ATOM 0 H THR A 12 3.786 -5.597 -1.102 1.00 0.00 H new ATOM 0 HA THR A 12 6.523 -6.638 -0.913 1.00 0.00 H new ATOM 0 HB THR A 12 5.557 -3.809 -1.424 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.670 -4.900 -3.601 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.842 -3.453 -2.282 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.849 -3.936 -0.569 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.267 -5.121 -1.830 1.00 0.00 H new ATOM 157 N ASN A 13 7.146 -5.653 1.281 1.00 0.00 N ATOM 158 CA ASN A 13 7.468 -5.276 2.651 1.00 0.00 C ATOM 159 C ASN A 13 7.660 -3.772 2.769 1.00 0.00 C ATOM 160 O ASN A 13 7.970 -3.089 1.791 1.00 0.00 O ATOM 161 CB ASN A 13 8.731 -5.996 3.123 1.00 0.00 C ATOM 162 CG ASN A 13 9.223 -5.501 4.468 1.00 0.00 C ATOM 163 OD1 ASN A 13 8.455 -5.583 5.448 1.00 0.00 O ATOM 164 ND2 ASN A 13 10.365 -5.002 4.532 1.00 0.00 N ATOM 0 H ASN A 13 7.884 -6.176 0.810 1.00 0.00 H new ATOM 0 HA ASN A 13 6.632 -5.572 3.284 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.532 -7.066 3.186 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.519 -5.862 2.382 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.712 -4.635 5.418 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.951 -4.961 3.698 1.00 0.00 H new ATOM 171 N GLY A 14 7.497 -3.278 3.981 1.00 0.00 N ATOM 172 CA GLY A 14 7.668 -1.867 4.256 1.00 0.00 C ATOM 173 C GLY A 14 6.466 -1.029 3.871 1.00 0.00 C ATOM 174 O GLY A 14 6.442 0.175 4.122 1.00 0.00 O ATOM 0 H GLY A 14 7.245 -3.838 4.795 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.869 -1.733 5.319 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.543 -1.503 3.718 1.00 0.00 H new ATOM 178 N CYS A 15 5.461 -1.647 3.269 1.00 0.00 N ATOM 179 CA CYS A 15 4.273 -0.923 2.873 1.00 0.00 C ATOM 180 C CYS A 15 3.046 -1.526 3.527 1.00 0.00 C ATOM 181 O CYS A 15 3.004 -2.715 3.840 1.00 0.00 O ATOM 182 CB CYS A 15 4.110 -0.907 1.355 1.00 0.00 C ATOM 183 SG CYS A 15 5.493 -0.122 0.463 1.00 0.00 S ATOM 0 H CYS A 15 5.448 -2.642 3.047 1.00 0.00 H new ATOM 0 HA CYS A 15 4.383 0.108 3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.000 -1.932 1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.187 -0.383 1.105 1.00 0.00 H new ATOM 188 N THR A 16 2.060 -0.688 3.736 1.00 0.00 N ATOM 189 CA THR A 16 0.818 -1.093 4.363 1.00 0.00 C ATOM 190 C THR A 16 -0.364 -0.608 3.540 1.00 0.00 C ATOM 191 O THR A 16 -0.295 0.437 2.890 1.00 0.00 O ATOM 192 CB THR A 16 0.721 -0.574 5.815 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.595 -0.792 6.337 1.00 0.00 O ATOM 194 CG2 THR A 16 1.079 0.903 5.901 1.00 0.00 C ATOM 0 H THR A 16 2.093 0.298 3.477 1.00 0.00 H new ATOM 0 HA THR A 16 0.799 -2.182 4.403 1.00 0.00 H new ATOM 0 HB THR A 16 1.439 -1.132 6.416 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.067 0.064 6.402 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.001 1.237 6.936 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.100 1.051 5.548 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.393 1.480 5.281 1.00 0.00 H new ATOM 202 N CYS A 17 -1.428 -1.389 3.548 1.00 0.00 N ATOM 203 CA CYS A 17 -2.628 -1.073 2.785 1.00 0.00 C ATOM 204 C CYS A 17 -3.493 -0.047 3.498 1.00 0.00 C ATOM 205 O CYS A 17 -4.636 -0.324 3.859 1.00 0.00 O ATOM 206 CB CYS A 17 -3.434 -2.333 2.532 1.00 0.00 C ATOM 207 SG CYS A 17 -4.599 -2.181 1.145 1.00 0.00 S ATOM 0 H CYS A 17 -1.488 -2.257 4.080 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.310 -0.645 1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.750 -3.158 2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.988 -2.588 3.435 1.00 0.00 H new ATOM 212 N ASP A 18 -2.949 1.134 3.691 1.00 0.00 N ATOM 213 CA ASP A 18 -3.696 2.201 4.355 1.00 0.00 C ATOM 214 C ASP A 18 -4.650 2.893 3.375 1.00 0.00 C ATOM 215 O ASP A 18 -5.863 2.876 3.581 1.00 0.00 O ATOM 216 CB ASP A 18 -2.763 3.216 5.029 1.00 0.00 C ATOM 217 CG ASP A 18 -2.338 2.778 6.418 1.00 0.00 C ATOM 218 OD1 ASP A 18 -1.781 1.699 6.599 1.00 0.00 O ATOM 219 OD2 ASP A 18 -2.598 3.617 7.409 1.00 0.00 O ATOM 0 H ASP A 18 -2.003 1.387 3.405 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.293 1.740 5.142 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.878 3.359 4.409 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.266 4.181 5.093 1.00 0.00 H new ATOM 224 N PRO A 19 -4.141 3.498 2.281 1.00 0.00 N ATOM 225 CA PRO A 19 -4.985 4.154 1.295 1.00 0.00 C ATOM 226 C PRO A 19 -5.449 3.185 0.217 1.00 0.00 C ATOM 227 O PRO A 19 -5.071 3.310 -0.948 1.00 0.00 O ATOM 228 CB PRO A 19 -4.064 5.208 0.710 1.00 0.00 C ATOM 229 CG PRO A 19 -2.703 4.603 0.775 1.00 0.00 C ATOM 230 CD PRO A 19 -2.723 3.583 1.894 1.00 0.00 C ATOM 0 HA PRO A 19 -5.900 4.561 1.726 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.341 5.450 -0.316 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.112 6.136 1.280 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.446 4.130 -0.173 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.950 5.368 0.964 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.343 2.618 1.560 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.100 3.898 2.731 1.00 0.00 H new ATOM 238 N TRP A 20 -6.251 2.216 0.631 1.00 0.00 N ATOM 239 CA TRP A 20 -6.786 1.191 -0.262 1.00 0.00 C ATOM 240 C TRP A 20 -7.354 1.823 -1.529 1.00 0.00 C ATOM 241 O TRP A 20 -7.985 2.881 -1.486 1.00 0.00 O ATOM 242 CB TRP A 20 -7.872 0.392 0.463 1.00 0.00 C ATOM 243 CG TRP A 20 -8.377 -0.828 -0.272 1.00 0.00 C ATOM 244 CD1 TRP A 20 -7.984 -2.125 -0.080 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.362 -0.870 -1.319 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.676 -2.959 -0.925 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.521 -2.215 -1.694 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.124 0.099 -1.973 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.411 -2.615 -2.688 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -11.003 -0.296 -2.961 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.143 -1.643 -3.310 1.00 0.00 C ATOM 0 H TRP A 20 -6.553 2.115 1.600 1.00 0.00 H new ATOM 0 HA TRP A 20 -5.977 0.519 -0.550 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.483 0.077 1.431 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.716 1.053 0.659 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.238 -2.446 0.632 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.574 -3.973 -0.970 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.027 1.142 -1.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.519 -3.655 -2.957 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.593 0.449 -3.474 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.842 -1.920 -4.085 1.00 0.00 H new ATOM 262 N PRO A 21 -7.118 1.184 -2.675 1.00 0.00 N ATOM 263 CA PRO A 21 -6.377 -0.065 -2.752 1.00 0.00 C ATOM 264 C PRO A 21 -4.894 0.147 -3.060 1.00 0.00 C ATOM 265 O PRO A 21 -4.359 -0.433 -4.006 1.00 0.00 O ATOM 266 CB PRO A 21 -7.098 -0.755 -3.907 1.00 0.00 C ATOM 267 CG PRO A 21 -7.469 0.357 -4.840 1.00 0.00 C ATOM 268 CD PRO A 21 -7.572 1.614 -4.005 1.00 0.00 C ATOM 0 HA PRO A 21 -6.364 -0.628 -1.818 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.454 -1.485 -4.397 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.981 -1.292 -3.559 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.718 0.473 -5.621 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.416 0.145 -5.337 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.946 2.412 -4.404 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.593 1.994 -3.977 1.00 0.00 H new ATOM 276 N VAL A 22 -4.243 0.996 -2.273 1.00 0.00 N ATOM 277 CA VAL A 22 -2.825 1.308 -2.485 1.00 0.00 C ATOM 278 C VAL A 22 -2.007 1.145 -1.201 1.00 0.00 C ATOM 279 O VAL A 22 -2.507 1.356 -0.098 1.00 0.00 O ATOM 280 CB VAL A 22 -2.650 2.755 -3.020 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.201 3.036 -3.397 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.563 3.010 -4.211 1.00 0.00 C ATOM 0 H VAL A 22 -4.668 1.482 -1.483 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.455 0.598 -3.225 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.930 3.436 -2.216 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.113 4.057 -3.768 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.566 2.913 -2.520 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.886 2.340 -4.174 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.421 4.031 -4.567 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.322 2.310 -5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.601 2.872 -3.910 1.00 0.00 H new ATOM 292 N CYS A 23 -0.743 0.771 -1.362 1.00 0.00 N ATOM 293 CA CYS A 23 0.174 0.581 -0.239 1.00 0.00 C ATOM 294 C CYS A 23 0.901 1.883 0.106 1.00 0.00 C ATOM 295 O CYS A 23 1.120 2.740 -0.750 1.00 0.00 O ATOM 296 CB CYS A 23 1.212 -0.485 -0.590 1.00 0.00 C ATOM 297 SG CYS A 23 0.551 -2.166 -0.827 1.00 0.00 S ATOM 0 H CYS A 23 -0.323 0.590 -2.274 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.414 0.265 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.726 -0.182 -1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.960 -0.515 0.202 1.00 0.00 H new ATOM 302 N THR A 24 1.284 2.007 1.369 1.00 0.00 N ATOM 303 CA THR A 24 2.000 3.175 1.863 1.00 0.00 C ATOM 304 C THR A 24 3.234 2.759 2.650 1.00 0.00 C ATOM 305 O THR A 24 3.141 1.999 3.612 1.00 0.00 O ATOM 306 CB THR A 24 1.106 4.038 2.771 1.00 0.00 C ATOM 307 OG1 THR A 24 0.130 3.214 3.421 1.00 0.00 O ATOM 308 CG2 THR A 24 0.413 5.133 1.980 1.00 0.00 C ATOM 0 H THR A 24 1.107 1.299 2.082 1.00 0.00 H new ATOM 0 HA THR A 24 2.297 3.759 0.992 1.00 0.00 H new ATOM 0 HB THR A 24 1.741 4.511 3.521 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.157 3.375 4.387 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.211 5.726 2.649 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.161 5.776 1.517 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.209 4.684 1.206 1.00 0.00 H new ATOM 316 N ARG A 25 4.381 3.272 2.243 1.00 0.00 N ATOM 317 CA ARG A 25 5.631 2.982 2.915 1.00 0.00 C ATOM 318 C ARG A 25 5.844 4.032 3.985 1.00 0.00 C ATOM 319 O ARG A 25 6.176 5.173 3.671 1.00 0.00 O ATOM 320 CB ARG A 25 6.792 2.987 1.917 1.00 0.00 C ATOM 321 CG ARG A 25 8.041 2.305 2.446 1.00 0.00 C ATOM 322 CD ARG A 25 9.105 2.161 1.369 1.00 0.00 C ATOM 323 NE ARG A 25 10.045 1.082 1.684 1.00 0.00 N ATOM 324 CZ ARG A 25 9.727 -0.216 1.628 1.00 0.00 C ATOM 325 NH1 ARG A 25 8.559 -0.596 1.125 1.00 0.00 N ATOM 326 NH2 ARG A 25 10.591 -1.138 2.046 1.00 0.00 N ATOM 0 H ARG A 25 4.471 3.897 1.442 1.00 0.00 H new ATOM 0 HA ARG A 25 5.591 1.991 3.367 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.476 2.490 1.000 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.032 4.017 1.655 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.444 2.880 3.280 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.781 1.320 2.834 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.628 1.961 0.409 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.649 3.100 1.265 1.00 0.00 H new ATOM 0 HE ARG A 25 10.994 1.335 1.961 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.901 0.103 0.780 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.320 -1.587 1.084 1.00 0.00 H new ATOM 0 HH21 ARG A 25 11.501 -0.856 2.411 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.343 -2.126 2.001 1.00 0.00 H new ATOM 340 N ASN A 26 5.603 3.648 5.231 1.00 0.00 N ATOM 341 CA ASN A 26 5.724 4.558 6.373 1.00 0.00 C ATOM 342 C ASN A 26 4.770 5.743 6.188 1.00 0.00 C ATOM 343 O ASN A 26 5.073 6.881 6.530 1.00 0.00 O ATOM 344 CB ASN A 26 7.173 5.033 6.549 1.00 0.00 C ATOM 345 CG ASN A 26 7.427 5.624 7.925 1.00 0.00 C ATOM 346 OD1 ASN A 26 7.116 4.943 8.928 1.00 0.00 O ATOM 347 ND2 ASN A 26 7.958 6.753 8.003 1.00 0.00 N ATOM 0 H ASN A 26 5.319 2.701 5.483 1.00 0.00 H new ATOM 0 HA ASN A 26 5.448 4.024 7.282 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.850 4.194 6.387 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.403 5.779 5.788 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.158 7.161 8.916 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.192 7.266 7.153 1.00 0.00 H new ATOM 354 N GLY A 27 3.596 5.445 5.636 1.00 0.00 N ATOM 355 CA GLY A 27 2.591 6.467 5.407 1.00 0.00 C ATOM 356 C GLY A 27 2.756 7.197 4.082 1.00 0.00 C ATOM 357 O GLY A 27 2.033 8.153 3.807 1.00 0.00 O ATOM 0 H GLY A 27 3.323 4.507 5.342 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.603 6.007 5.438 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.631 7.193 6.219 1.00 0.00 H new ATOM 361 N LEU A 28 3.689 6.750 3.249 1.00 0.00 N ATOM 362 CA LEU A 28 3.912 7.384 1.953 1.00 0.00 C ATOM 363 C LEU A 28 3.485 6.453 0.827 1.00 0.00 C ATOM 364 O LEU A 28 4.008 5.348 0.697 1.00 0.00 O ATOM 365 CB LEU A 28 5.387 7.777 1.769 1.00 0.00 C ATOM 366 CG LEU A 28 5.850 9.040 2.510 1.00 0.00 C ATOM 367 CD1 LEU A 28 4.904 10.200 2.242 1.00 0.00 C ATOM 368 CD2 LEU A 28 5.981 8.784 4.005 1.00 0.00 C ATOM 0 H LEU A 28 4.300 5.957 3.445 1.00 0.00 H new ATOM 0 HA LEU A 28 3.308 8.291 1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.007 6.942 2.095 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.574 7.917 0.704 1.00 0.00 H new ATOM 0 HG LEU A 28 6.836 9.308 2.130 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.251 11.084 2.777 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.879 10.409 1.173 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.902 9.939 2.584 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.310 9.696 4.503 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.015 8.479 4.408 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.711 7.993 4.176 1.00 0.00 H new ATOM 380 N PRO A 29 2.530 6.879 -0.010 1.00 0.00 N ATOM 381 CA PRO A 29 2.034 6.069 -1.132 1.00 0.00 C ATOM 382 C PRO A 29 3.016 6.020 -2.298 1.00 0.00 C ATOM 383 O PRO A 29 2.639 6.170 -3.458 1.00 0.00 O ATOM 384 CB PRO A 29 0.752 6.788 -1.536 1.00 0.00 C ATOM 385 CG PRO A 29 0.979 8.211 -1.157 1.00 0.00 C ATOM 386 CD PRO A 29 1.849 8.185 0.072 1.00 0.00 C ATOM 0 HA PRO A 29 1.886 5.026 -0.852 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.563 6.689 -2.605 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.114 6.374 -1.019 1.00 0.00 H new ATOM 0 HG2 PRO A 29 1.465 8.757 -1.966 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.034 8.715 -0.954 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.562 9.009 0.075 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.257 8.272 0.983 1.00 0.00 H new ATOM 394 N VAL A 30 4.276 5.807 -1.974 1.00 0.00 N ATOM 395 CA VAL A 30 5.329 5.737 -2.976 1.00 0.00 C ATOM 396 C VAL A 30 5.853 4.307 -3.097 1.00 0.00 C ATOM 397 O VAL A 30 7.044 4.076 -3.296 1.00 0.00 O ATOM 398 CB VAL A 30 6.497 6.699 -2.639 1.00 0.00 C ATOM 399 CG1 VAL A 30 7.354 6.971 -3.868 1.00 0.00 C ATOM 400 CG2 VAL A 30 5.972 8.006 -2.058 1.00 0.00 C ATOM 0 H VAL A 30 4.601 5.678 -1.016 1.00 0.00 H new ATOM 0 HA VAL A 30 4.899 6.045 -3.929 1.00 0.00 H new ATOM 0 HB VAL A 30 7.121 6.214 -1.889 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.166 7.649 -3.603 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.770 6.033 -4.236 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.741 7.426 -4.646 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.810 8.665 -1.829 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.317 8.490 -2.783 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.413 7.800 -1.145 1.00 0.00 H new TER 410 VAL A 30