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 96:sc= 0.775 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.666 USER MOD Single : A 1 CYS N :NH3+ -159:sc= 0 (180deg=-0.135) 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 -130:sc= -0.2 USER MOD Single : A 13 ASN : amide:sc= -0.542 K(o=-0.54,f=-1.9) USER MOD Single : A 16 THR OG1 : rot -107:sc= 0.0894 USER MOD Single : A 24 THR OG1 : rot 139:sc= -0.822 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0.031) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.980 3.153 -2.813 1.00 0.00 N ATOM 2 CA CYS A 1 5.197 1.726 -2.963 1.00 0.00 C ATOM 3 C CYS A 1 5.106 1.368 -4.428 1.00 0.00 C ATOM 4 O CYS A 1 5.969 0.690 -4.970 1.00 0.00 O ATOM 5 CB CYS A 1 4.176 0.910 -2.164 1.00 0.00 C ATOM 6 SG CYS A 1 4.247 1.173 -0.364 1.00 0.00 S ATOM 0 H3 CYS A 1 5.378 3.471 -1.907 1.00 0.00 H new ATOM 0 HA CYS A 1 6.186 1.485 -2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.175 1.158 -2.516 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.333 -0.149 -2.371 1.00 0.00 H new ATOM 11 N GLY A 2 4.042 1.848 -5.054 1.00 0.00 N ATOM 12 CA GLY A 2 3.814 1.579 -6.457 1.00 0.00 C ATOM 13 C GLY A 2 2.877 0.409 -6.630 1.00 0.00 C ATOM 14 O GLY A 2 2.278 0.222 -7.688 1.00 0.00 O ATOM 0 H GLY A 2 3.327 2.424 -4.610 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.394 2.462 -6.938 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.763 1.368 -6.951 1.00 0.00 H new ATOM 18 N GLU A 3 2.759 -0.379 -5.574 1.00 0.00 N ATOM 19 CA GLU A 3 1.901 -1.551 -5.582 1.00 0.00 C ATOM 20 C GLU A 3 0.489 -1.227 -5.132 1.00 0.00 C ATOM 21 O GLU A 3 0.211 -0.149 -4.597 1.00 0.00 O ATOM 22 CB GLU A 3 2.465 -2.653 -4.692 1.00 0.00 C ATOM 23 CG GLU A 3 3.727 -3.290 -5.232 1.00 0.00 C ATOM 24 CD GLU A 3 4.965 -2.458 -4.960 1.00 0.00 C ATOM 25 OE1 GLU A 3 5.225 -2.149 -3.775 1.00 0.00 O ATOM 26 OE2 GLU A 3 5.681 -2.127 -5.920 1.00 0.00 O ATOM 0 H GLU A 3 3.251 -0.226 -4.694 1.00 0.00 H new ATOM 0 HA GLU A 3 1.866 -1.898 -6.615 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.672 -2.239 -3.705 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.707 -3.425 -4.562 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.851 -4.276 -4.785 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.623 -3.438 -6.307 1.00 0.00 H new ATOM 33 N THR A 4 -0.390 -2.188 -5.345 1.00 0.00 N ATOM 34 CA THR A 4 -1.785 -2.066 -4.970 1.00 0.00 C ATOM 35 C THR A 4 -2.183 -3.208 -4.042 1.00 0.00 C ATOM 36 O THR A 4 -1.597 -4.290 -4.087 1.00 0.00 O ATOM 37 CB THR A 4 -2.694 -2.058 -6.216 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.262 -3.061 -7.145 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.679 -0.694 -6.891 1.00 0.00 C ATOM 0 H THR A 4 -0.155 -3.078 -5.785 1.00 0.00 H new ATOM 0 HA THR A 4 -1.913 -1.119 -4.446 1.00 0.00 H new ATOM 0 HB THR A 4 -3.713 -2.275 -5.895 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.845 -3.051 -7.932 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.328 -0.714 -7.767 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.037 0.062 -6.192 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.662 -0.451 -7.198 1.00 0.00 H new ATOM 47 N CYS A 5 -3.159 -2.962 -3.184 1.00 0.00 N ATOM 48 CA CYS A 5 -3.607 -3.968 -2.234 1.00 0.00 C ATOM 49 C CYS A 5 -5.122 -4.080 -2.212 1.00 0.00 C ATOM 50 O CYS A 5 -5.757 -3.767 -1.213 1.00 0.00 O ATOM 51 CB CYS A 5 -3.093 -3.637 -0.834 1.00 0.00 C ATOM 52 SG CYS A 5 -3.365 -1.905 -0.340 1.00 0.00 S ATOM 0 H CYS A 5 -3.657 -2.074 -3.125 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.201 -4.928 -2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.583 -4.292 -0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.026 -3.855 -0.788 1.00 0.00 H new ATOM 57 N PHE A 6 -5.702 -4.540 -3.313 1.00 0.00 N ATOM 58 CA PHE A 6 -7.152 -4.702 -3.401 1.00 0.00 C ATOM 59 C PHE A 6 -7.661 -5.647 -2.312 1.00 0.00 C ATOM 60 O PHE A 6 -8.808 -5.559 -1.885 1.00 0.00 O ATOM 61 CB PHE A 6 -7.563 -5.229 -4.778 1.00 0.00 C ATOM 62 CG PHE A 6 -7.410 -4.225 -5.891 1.00 0.00 C ATOM 63 CD1 PHE A 6 -6.169 -3.698 -6.214 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.516 -3.807 -6.613 1.00 0.00 C ATOM 65 CE1 PHE A 6 -6.035 -2.776 -7.234 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.389 -2.886 -7.634 1.00 0.00 C ATOM 67 CZ PHE A 6 -7.147 -2.370 -7.946 1.00 0.00 C ATOM 0 H PHE A 6 -5.195 -4.807 -4.156 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.602 -3.720 -3.254 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.964 -6.109 -5.012 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.603 -5.553 -4.736 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.296 -4.012 -5.661 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.490 -4.207 -6.374 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.062 -2.373 -7.474 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.260 -2.570 -8.188 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.045 -1.651 -8.745 1.00 0.00 H new ATOM 77 N THR A 7 -6.796 -6.543 -1.869 1.00 0.00 N ATOM 78 CA THR A 7 -7.140 -7.505 -0.834 1.00 0.00 C ATOM 79 C THR A 7 -6.862 -6.964 0.565 1.00 0.00 C ATOM 80 O THR A 7 -6.994 -7.682 1.556 1.00 0.00 O ATOM 81 CB THR A 7 -6.334 -8.786 -1.028 1.00 0.00 C ATOM 82 OG1 THR A 7 -4.965 -8.456 -1.308 1.00 0.00 O ATOM 83 CG2 THR A 7 -6.911 -9.612 -2.162 1.00 0.00 C ATOM 0 H THR A 7 -5.840 -6.625 -2.214 1.00 0.00 H new ATOM 0 HA THR A 7 -8.208 -7.704 -0.922 1.00 0.00 H new ATOM 0 HB THR A 7 -6.384 -9.375 -0.112 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.445 -8.485 -0.478 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.323 -10.522 -2.285 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.943 -9.876 -1.931 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.882 -9.033 -3.085 1.00 0.00 H new ATOM 91 N GLY A 8 -6.456 -5.708 0.632 1.00 0.00 N ATOM 92 CA GLY A 8 -6.141 -5.090 1.906 1.00 0.00 C ATOM 93 C GLY A 8 -4.876 -5.668 2.501 1.00 0.00 C ATOM 94 O GLY A 8 -4.717 -5.743 3.717 1.00 0.00 O ATOM 0 H GLY A 8 -6.337 -5.099 -0.178 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.024 -4.015 1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.970 -5.236 2.598 1.00 0.00 H new ATOM 98 N THR A 9 -3.978 -6.077 1.623 1.00 0.00 N ATOM 99 CA THR A 9 -2.712 -6.666 2.016 1.00 0.00 C ATOM 100 C THR A 9 -1.661 -6.367 0.961 1.00 0.00 C ATOM 101 O THR A 9 -1.918 -6.516 -0.234 1.00 0.00 O ATOM 102 CB THR A 9 -2.847 -8.192 2.190 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.914 -8.682 1.361 1.00 0.00 O ATOM 104 CG2 THR A 9 -3.113 -8.561 3.643 1.00 0.00 C ATOM 0 H THR A 9 -4.107 -6.009 0.614 1.00 0.00 H new ATOM 0 HA THR A 9 -2.412 -6.233 2.970 1.00 0.00 H new ATOM 0 HB THR A 9 -1.906 -8.653 1.890 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.996 -9.652 1.473 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.203 -9.644 3.733 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.287 -8.213 4.264 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.039 -8.091 3.974 1.00 0.00 H new ATOM 112 N CYS A 10 -0.489 -5.932 1.389 1.00 0.00 N ATOM 113 CA CYS A 10 0.570 -5.614 0.453 1.00 0.00 C ATOM 114 C CYS A 10 1.477 -6.803 0.274 1.00 0.00 C ATOM 115 O CYS A 10 1.754 -7.550 1.211 1.00 0.00 O ATOM 116 CB CYS A 10 1.377 -4.399 0.903 1.00 0.00 C ATOM 117 SG CYS A 10 2.013 -3.415 -0.489 1.00 0.00 S ATOM 0 H CYS A 10 -0.249 -5.792 2.371 1.00 0.00 H new ATOM 0 HA CYS A 10 0.106 -5.367 -0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.751 -3.766 1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.213 -4.732 1.518 1.00 0.00 H new ATOM 122 N TYR A 11 1.918 -6.960 -0.947 1.00 0.00 N ATOM 123 CA TYR A 11 2.798 -8.044 -1.320 1.00 0.00 C ATOM 124 C TYR A 11 4.242 -7.623 -1.126 1.00 0.00 C ATOM 125 O TYR A 11 5.130 -8.453 -0.935 1.00 0.00 O ATOM 126 CB TYR A 11 2.536 -8.430 -2.773 1.00 0.00 C ATOM 127 CG TYR A 11 1.369 -9.378 -2.959 1.00 0.00 C ATOM 128 CD1 TYR A 11 0.127 -9.109 -2.394 1.00 0.00 C ATOM 129 CD2 TYR A 11 1.513 -10.545 -3.696 1.00 0.00 C ATOM 130 CE1 TYR A 11 -0.936 -9.975 -2.560 1.00 0.00 C ATOM 131 CE2 TYR A 11 0.454 -11.417 -3.868 1.00 0.00 C ATOM 132 CZ TYR A 11 -0.767 -11.127 -3.298 1.00 0.00 C ATOM 133 OH TYR A 11 -1.824 -11.993 -3.466 1.00 0.00 O ATOM 0 H TYR A 11 1.677 -6.337 -1.718 1.00 0.00 H new ATOM 0 HA TYR A 11 2.606 -8.910 -0.687 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.351 -7.524 -3.351 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.434 -8.891 -3.183 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.009 -8.207 -1.815 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.469 -10.776 -4.143 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.894 -9.751 -2.114 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.583 -12.320 -4.446 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.539 -12.755 -4.012 1.00 0.00 H new ATOM 143 N THR A 12 4.464 -6.321 -1.166 1.00 0.00 N ATOM 144 CA THR A 12 5.795 -5.773 -0.983 1.00 0.00 C ATOM 145 C THR A 12 6.003 -5.351 0.464 1.00 0.00 C ATOM 146 O THR A 12 5.106 -4.779 1.091 1.00 0.00 O ATOM 147 CB THR A 12 6.037 -4.567 -1.900 1.00 0.00 C ATOM 148 OG1 THR A 12 5.613 -4.880 -3.227 1.00 0.00 O ATOM 149 CG2 THR A 12 7.507 -4.174 -1.920 1.00 0.00 C ATOM 0 H THR A 12 3.737 -5.623 -1.324 1.00 0.00 H new ATOM 0 HA THR A 12 6.507 -6.557 -1.243 1.00 0.00 H new ATOM 0 HB THR A 12 5.462 -3.726 -1.512 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.325 -4.651 -3.860 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.645 -3.317 -2.579 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.827 -3.912 -0.912 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.103 -5.011 -2.284 1.00 0.00 H new ATOM 157 N ASN A 13 7.188 -5.631 0.979 1.00 0.00 N ATOM 158 CA ASN A 13 7.534 -5.280 2.347 1.00 0.00 C ATOM 159 C ASN A 13 7.695 -3.775 2.491 1.00 0.00 C ATOM 160 O ASN A 13 7.916 -3.054 1.508 1.00 0.00 O ATOM 161 CB ASN A 13 8.810 -5.999 2.789 1.00 0.00 C ATOM 162 CG ASN A 13 9.243 -5.618 4.192 1.00 0.00 C ATOM 163 OD1 ASN A 13 8.408 -5.709 5.117 1.00 0.00 O ATOM 164 ND2 ASN A 13 10.411 -5.216 4.362 1.00 0.00 N ATOM 0 H ASN A 13 7.932 -6.104 0.466 1.00 0.00 H new ATOM 0 HA ASN A 13 6.719 -5.603 2.994 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.649 -7.076 2.743 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.613 -5.767 2.090 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.726 -4.942 5.293 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.052 -5.162 3.570 1.00 0.00 H new ATOM 171 N GLY A 14 7.581 -3.317 3.720 1.00 0.00 N ATOM 172 CA GLY A 14 7.706 -1.910 4.016 1.00 0.00 C ATOM 173 C GLY A 14 6.516 -1.112 3.528 1.00 0.00 C ATOM 174 O GLY A 14 6.618 0.095 3.320 1.00 0.00 O ATOM 0 H GLY A 14 7.401 -3.905 4.534 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.814 -1.776 5.092 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.614 -1.523 3.554 1.00 0.00 H new ATOM 178 N CYS A 15 5.382 -1.781 3.356 1.00 0.00 N ATOM 179 CA CYS A 15 4.173 -1.116 2.904 1.00 0.00 C ATOM 180 C CYS A 15 2.963 -1.654 3.637 1.00 0.00 C ATOM 181 O CYS A 15 2.925 -2.810 4.054 1.00 0.00 O ATOM 182 CB CYS A 15 3.948 -1.286 1.404 1.00 0.00 C ATOM 183 SG CYS A 15 5.190 -0.484 0.346 1.00 0.00 S ATOM 0 H CYS A 15 5.278 -2.782 3.523 1.00 0.00 H new ATOM 0 HA CYS A 15 4.304 -0.055 3.119 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.929 -2.351 1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.965 -0.887 1.152 1.00 0.00 H new ATOM 188 N THR A 16 1.978 -0.802 3.769 1.00 0.00 N ATOM 189 CA THR A 16 0.736 -1.146 4.426 1.00 0.00 C ATOM 190 C THR A 16 -0.427 -0.625 3.602 1.00 0.00 C ATOM 191 O THR A 16 -0.302 0.383 2.909 1.00 0.00 O ATOM 192 CB THR A 16 0.682 -0.608 5.872 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.601 -0.862 6.457 1.00 0.00 O ATOM 194 CG2 THR A 16 0.991 0.882 5.922 1.00 0.00 C ATOM 0 H THR A 16 2.012 0.157 3.422 1.00 0.00 H new ATOM 0 HA THR A 16 0.669 -2.232 4.497 1.00 0.00 H new ATOM 0 HB THR A 16 1.445 -1.133 6.447 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.102 -0.023 6.523 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.945 1.229 6.954 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.990 1.060 5.524 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.260 1.425 5.323 1.00 0.00 H new ATOM 202 N CYS A 17 -1.536 -1.336 3.646 1.00 0.00 N ATOM 203 CA CYS A 17 -2.714 -0.967 2.875 1.00 0.00 C ATOM 204 C CYS A 17 -3.503 0.135 3.562 1.00 0.00 C ATOM 205 O CYS A 17 -4.639 -0.068 3.988 1.00 0.00 O ATOM 206 CB CYS A 17 -3.601 -2.182 2.656 1.00 0.00 C ATOM 207 SG CYS A 17 -4.680 -2.045 1.199 1.00 0.00 S ATOM 0 H CYS A 17 -1.649 -2.178 4.210 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.376 -0.590 1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.972 -3.066 2.550 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.218 -2.335 3.541 1.00 0.00 H new ATOM 212 N ASP A 18 -2.894 1.298 3.668 1.00 0.00 N ATOM 213 CA ASP A 18 -3.557 2.438 4.306 1.00 0.00 C ATOM 214 C ASP A 18 -4.573 3.078 3.353 1.00 0.00 C ATOM 215 O ASP A 18 -5.770 3.077 3.637 1.00 0.00 O ATOM 216 CB ASP A 18 -2.546 3.481 4.802 1.00 0.00 C ATOM 217 CG ASP A 18 -1.765 3.027 6.020 1.00 0.00 C ATOM 218 OD1 ASP A 18 -2.190 1.935 6.637 1.00 0.00 O ATOM 219 OD2 ASP A 18 -0.784 3.663 6.407 1.00 0.00 O ATOM 0 H ASP A 18 -1.951 1.487 3.328 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.090 2.059 5.178 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.848 3.712 3.997 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.074 4.404 5.041 1.00 0.00 H new ATOM 224 N PRO A 19 -4.134 3.624 2.199 1.00 0.00 N ATOM 225 CA PRO A 19 -5.030 4.235 1.237 1.00 0.00 C ATOM 226 C PRO A 19 -5.486 3.239 0.180 1.00 0.00 C ATOM 227 O PRO A 19 -5.113 3.348 -0.988 1.00 0.00 O ATOM 228 CB PRO A 19 -4.162 5.317 0.616 1.00 0.00 C ATOM 229 CG PRO A 19 -2.769 4.771 0.661 1.00 0.00 C ATOM 230 CD PRO A 19 -2.744 3.688 1.718 1.00 0.00 C ATOM 0 HA PRO A 19 -5.948 4.610 1.690 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.469 5.530 -0.408 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.238 6.251 1.172 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.483 4.367 -0.310 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.055 5.559 0.901 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.421 2.733 1.303 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.054 3.934 2.525 1.00 0.00 H new ATOM 238 N TRP A 20 -6.277 2.269 0.613 1.00 0.00 N ATOM 239 CA TRP A 20 -6.801 1.224 -0.263 1.00 0.00 C ATOM 240 C TRP A 20 -7.372 1.830 -1.541 1.00 0.00 C ATOM 241 O TRP A 20 -8.016 2.880 -1.516 1.00 0.00 O ATOM 242 CB TRP A 20 -7.879 0.424 0.471 1.00 0.00 C ATOM 243 CG TRP A 20 -8.375 -0.809 -0.251 1.00 0.00 C ATOM 244 CD1 TRP A 20 -7.977 -2.100 -0.040 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.354 -0.868 -1.303 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.659 -2.949 -0.878 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.504 -2.219 -1.661 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.119 0.087 -1.972 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.387 -2.637 -2.653 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -10.991 -0.326 -2.960 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.121 -1.678 -3.291 1.00 0.00 C ATOM 0 H TRP A 20 -6.576 2.181 1.584 1.00 0.00 H new ATOM 0 HA TRP A 20 -5.985 0.556 -0.537 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.486 0.123 1.442 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.729 1.080 0.661 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.234 -2.408 0.681 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.551 -3.963 -0.909 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.031 1.134 -1.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.488 -3.681 -2.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.583 0.408 -3.486 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.815 -1.970 -4.066 1.00 0.00 H new ATOM 262 N PRO A 21 -7.125 1.176 -2.676 1.00 0.00 N ATOM 263 CA PRO A 21 -6.369 -0.067 -2.731 1.00 0.00 C ATOM 264 C PRO A 21 -4.887 0.160 -3.034 1.00 0.00 C ATOM 265 O PRO A 21 -4.333 -0.440 -3.956 1.00 0.00 O ATOM 266 CB PRO A 21 -7.074 -0.779 -3.880 1.00 0.00 C ATOM 267 CG PRO A 21 -7.451 0.313 -4.831 1.00 0.00 C ATOM 268 CD PRO A 21 -7.580 1.581 -4.015 1.00 0.00 C ATOM 0 HA PRO A 21 -6.356 -0.618 -1.790 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.418 -1.509 -4.355 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.953 -1.320 -3.530 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.694 0.428 -5.607 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.390 0.080 -5.334 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.966 2.384 -4.422 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.608 1.944 -3.997 1.00 0.00 H new ATOM 276 N VAL A 22 -4.257 1.041 -2.266 1.00 0.00 N ATOM 277 CA VAL A 22 -2.843 1.368 -2.473 1.00 0.00 C ATOM 278 C VAL A 22 -2.019 1.173 -1.196 1.00 0.00 C ATOM 279 O VAL A 22 -2.517 1.351 -0.088 1.00 0.00 O ATOM 280 CB VAL A 22 -2.678 2.829 -2.970 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.233 3.129 -3.341 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.597 3.105 -4.153 1.00 0.00 C ATOM 0 H VAL A 22 -4.698 1.543 -1.495 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.471 0.681 -3.233 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.959 3.489 -2.149 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.152 4.160 -3.685 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.596 2.987 -2.468 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.914 2.455 -4.136 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.464 4.135 -4.484 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.352 2.426 -4.970 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.633 2.951 -3.852 1.00 0.00 H new ATOM 292 N CYS A 23 -0.756 0.802 -1.374 1.00 0.00 N ATOM 293 CA CYS A 23 0.166 0.581 -0.263 1.00 0.00 C ATOM 294 C CYS A 23 0.937 1.860 0.082 1.00 0.00 C ATOM 295 O CYS A 23 1.181 2.705 -0.782 1.00 0.00 O ATOM 296 CB CYS A 23 1.173 -0.508 -0.634 1.00 0.00 C ATOM 297 SG CYS A 23 0.471 -2.164 -0.929 1.00 0.00 S ATOM 0 H CYS A 23 -0.341 0.646 -2.293 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.424 0.277 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.706 -0.194 -1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.911 -0.583 0.165 1.00 0.00 H new ATOM 302 N THR A 24 1.330 1.984 1.345 1.00 0.00 N ATOM 303 CA THR A 24 2.086 3.140 1.816 1.00 0.00 C ATOM 304 C THR A 24 3.307 2.727 2.639 1.00 0.00 C ATOM 305 O THR A 24 3.200 1.926 3.570 1.00 0.00 O ATOM 306 CB THR A 24 1.210 4.069 2.677 1.00 0.00 C ATOM 307 OG1 THR A 24 0.306 3.294 3.475 1.00 0.00 O ATOM 308 CG2 THR A 24 0.433 5.048 1.813 1.00 0.00 C ATOM 0 H THR A 24 1.135 1.291 2.068 1.00 0.00 H new ATOM 0 HA THR A 24 2.419 3.669 0.923 1.00 0.00 H new ATOM 0 HB THR A 24 1.867 4.642 3.332 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.248 3.681 4.373 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.176 5.690 2.449 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.130 5.660 1.240 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.213 4.497 1.129 1.00 0.00 H new ATOM 316 N ARG A 25 4.454 3.312 2.310 1.00 0.00 N ATOM 317 CA ARG A 25 5.693 3.061 3.033 1.00 0.00 C ATOM 318 C ARG A 25 5.781 4.062 4.170 1.00 0.00 C ATOM 319 O ARG A 25 6.325 5.150 3.996 1.00 0.00 O ATOM 320 CB ARG A 25 6.920 3.202 2.117 1.00 0.00 C ATOM 321 CG ARG A 25 6.922 2.240 0.942 1.00 0.00 C ATOM 322 CD ARG A 25 8.192 2.344 0.107 1.00 0.00 C ATOM 323 NE ARG A 25 8.082 1.596 -1.153 1.00 0.00 N ATOM 324 CZ ARG A 25 8.039 0.260 -1.244 1.00 0.00 C ATOM 325 NH1 ARG A 25 8.228 -0.494 -0.161 1.00 0.00 N ATOM 326 NH2 ARG A 25 7.822 -0.320 -2.424 1.00 0.00 N ATOM 0 H ARG A 25 4.550 3.971 1.537 1.00 0.00 H new ATOM 0 HA ARG A 25 5.687 2.039 3.412 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.964 4.223 1.738 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.822 3.042 2.707 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.816 1.220 1.311 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.057 2.442 0.310 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.399 3.392 -0.110 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.037 1.964 0.682 1.00 0.00 H new ATOM 0 HE ARG A 25 8.035 2.132 -2.020 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.406 -0.054 0.742 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.194 -1.511 -0.235 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.689 0.253 -3.257 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.789 -1.337 -2.494 1.00 0.00 H new ATOM 340 N ASN A 26 5.194 3.698 5.304 1.00 0.00 N ATOM 341 CA ASN A 26 5.149 4.564 6.484 1.00 0.00 C ATOM 342 C ASN A 26 4.337 5.821 6.169 1.00 0.00 C ATOM 343 O ASN A 26 4.783 6.950 6.363 1.00 0.00 O ATOM 344 CB ASN A 26 6.557 4.928 6.973 1.00 0.00 C ATOM 345 CG ASN A 26 6.608 5.155 8.475 1.00 0.00 C ATOM 346 OD1 ASN A 26 5.862 6.019 8.980 1.00 0.00 O ATOM 347 ND2 ASN A 26 7.391 4.454 9.152 1.00 0.00 N ATOM 0 H ASN A 26 4.735 2.796 5.435 1.00 0.00 H new ATOM 0 HA ASN A 26 4.662 4.018 7.292 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.249 4.130 6.705 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.895 5.829 6.460 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.440 4.576 10.164 1.00 0.00 H new ATOM 0 HD22 ASN A 26 7.981 3.760 8.693 1.00 0.00 H new ATOM 354 N GLY A 27 3.126 5.599 5.663 1.00 0.00 N ATOM 355 CA GLY A 27 2.237 6.696 5.319 1.00 0.00 C ATOM 356 C GLY A 27 2.583 7.379 4.004 1.00 0.00 C ATOM 357 O GLY A 27 1.994 8.404 3.664 1.00 0.00 O ATOM 0 H GLY A 27 2.743 4.671 5.484 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.215 6.320 5.264 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.262 7.436 6.119 1.00 0.00 H new ATOM 361 N LEU A 28 3.521 6.817 3.255 1.00 0.00 N ATOM 362 CA LEU A 28 3.912 7.400 1.976 1.00 0.00 C ATOM 363 C LEU A 28 3.531 6.471 0.831 1.00 0.00 C ATOM 364 O LEU A 28 4.007 5.343 0.760 1.00 0.00 O ATOM 365 CB LEU A 28 5.418 7.669 1.950 1.00 0.00 C ATOM 366 CG LEU A 28 5.927 8.644 3.014 1.00 0.00 C ATOM 367 CD1 LEU A 28 7.442 8.752 2.955 1.00 0.00 C ATOM 368 CD2 LEU A 28 5.289 10.015 2.832 1.00 0.00 C ATOM 0 H LEU A 28 4.023 5.965 3.506 1.00 0.00 H new ATOM 0 HA LEU A 28 3.383 8.345 1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.942 6.721 2.070 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.684 8.058 0.967 1.00 0.00 H new ATOM 0 HG LEU A 28 5.645 8.260 3.995 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.787 9.449 3.718 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.884 7.772 3.133 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.743 9.113 1.971 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.663 10.695 3.598 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.540 10.405 1.846 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.206 9.927 2.922 1.00 0.00 H new ATOM 380 N PRO A 29 2.666 6.927 -0.087 1.00 0.00 N ATOM 381 CA PRO A 29 2.221 6.121 -1.235 1.00 0.00 C ATOM 382 C PRO A 29 3.303 5.958 -2.299 1.00 0.00 C ATOM 383 O PRO A 29 3.050 6.087 -3.495 1.00 0.00 O ATOM 384 CB PRO A 29 1.040 6.916 -1.781 1.00 0.00 C ATOM 385 CG PRO A 29 1.320 8.327 -1.396 1.00 0.00 C ATOM 386 CD PRO A 29 2.046 8.265 -0.079 1.00 0.00 C ATOM 0 HA PRO A 29 1.970 5.101 -0.943 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.958 6.810 -2.863 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.099 6.569 -1.355 1.00 0.00 H new ATOM 0 HG2 PRO A 29 1.927 8.824 -2.153 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.395 8.897 -1.305 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.794 9.053 0.004 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.363 8.385 0.762 1.00 0.00 H new ATOM 394 N VAL A 30 4.506 5.672 -1.846 1.00 0.00 N ATOM 395 CA VAL A 30 5.643 5.492 -2.729 1.00 0.00 C ATOM 396 C VAL A 30 5.997 4.002 -2.861 1.00 0.00 C ATOM 397 O VAL A 30 7.157 3.621 -3.028 1.00 0.00 O ATOM 398 CB VAL A 30 6.855 6.324 -2.227 1.00 0.00 C ATOM 399 CG1 VAL A 30 7.400 5.779 -0.914 1.00 0.00 C ATOM 400 CG2 VAL A 30 7.948 6.412 -3.287 1.00 0.00 C ATOM 0 H VAL A 30 4.725 5.558 -0.856 1.00 0.00 H new ATOM 0 HA VAL A 30 5.377 5.855 -3.722 1.00 0.00 H new ATOM 0 HB VAL A 30 6.498 7.337 -2.038 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.247 6.385 -0.592 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.620 5.813 -0.154 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.724 4.748 -1.055 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.781 7.001 -2.903 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.296 5.409 -3.535 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.549 6.889 -4.182 1.00 0.00 H new