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 93:sc= 0.85 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.7 USER MOD Single : A 1 CYS N :NH3+ 173:sc= 0.109 (180deg=0.00764) 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 -170:sc= -0.847 USER MOD Single : A 13 ASN : amide:sc= -0.539 K(o=-0.54,f=-1.8) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 122:sc= 0.28 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.390 2.688 -2.786 1.00 0.00 N ATOM 2 CA CYS A 1 5.474 1.240 -2.822 1.00 0.00 C ATOM 3 C CYS A 1 5.314 0.749 -4.248 1.00 0.00 C ATOM 4 O CYS A 1 5.948 -0.220 -4.659 1.00 0.00 O ATOM 5 CB CYS A 1 4.406 0.621 -1.923 1.00 0.00 C ATOM 6 SG CYS A 1 4.506 1.171 -0.191 1.00 0.00 S ATOM 0 H3 CYS A 1 5.381 3.011 -1.797 1.00 0.00 H new ATOM 0 HA CYS A 1 6.453 0.935 -2.451 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.421 0.870 -2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.499 -0.465 -1.957 1.00 0.00 H new ATOM 11 N GLY A 2 4.464 1.434 -4.999 1.00 0.00 N ATOM 12 CA GLY A 2 4.225 1.071 -6.380 1.00 0.00 C ATOM 13 C GLY A 2 3.150 0.019 -6.528 1.00 0.00 C ATOM 14 O GLY A 2 2.487 -0.056 -7.558 1.00 0.00 O ATOM 0 H GLY A 2 3.932 2.241 -4.673 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.937 1.960 -6.941 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.152 0.703 -6.820 1.00 0.00 H new ATOM 18 N GLU A 3 2.981 -0.790 -5.497 1.00 0.00 N ATOM 19 CA GLU A 3 1.980 -1.848 -5.521 1.00 0.00 C ATOM 20 C GLU A 3 0.645 -1.416 -4.963 1.00 0.00 C ATOM 21 O GLU A 3 0.499 -0.340 -4.369 1.00 0.00 O ATOM 22 CB GLU A 3 2.455 -3.096 -4.786 1.00 0.00 C ATOM 23 CG GLU A 3 3.116 -4.107 -5.699 1.00 0.00 C ATOM 24 CD GLU A 3 2.093 -4.910 -6.483 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.110 -4.307 -6.975 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.267 -6.139 -6.601 1.00 0.00 O ATOM 0 H GLU A 3 3.521 -0.737 -4.634 1.00 0.00 H new ATOM 0 HA GLU A 3 1.841 -2.083 -6.576 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.158 -2.805 -4.006 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.605 -3.564 -4.290 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.782 -3.591 -6.391 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.733 -4.783 -5.107 1.00 0.00 H new ATOM 33 N THR A 4 -0.316 -2.292 -5.159 1.00 0.00 N ATOM 34 CA THR A 4 -1.670 -2.083 -4.698 1.00 0.00 C ATOM 35 C THR A 4 -2.045 -3.144 -3.671 1.00 0.00 C ATOM 36 O THR A 4 -1.252 -4.036 -3.370 1.00 0.00 O ATOM 37 CB THR A 4 -2.668 -2.121 -5.872 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.484 -3.318 -6.639 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.496 -0.905 -6.772 1.00 0.00 C ATOM 0 H THR A 4 -0.178 -3.177 -5.647 1.00 0.00 H new ATOM 0 HA THR A 4 -1.719 -1.097 -4.235 1.00 0.00 H new ATOM 0 HB THR A 4 -3.676 -2.108 -5.458 1.00 0.00 H new ATOM 0 HG1 THR A 4 -3.124 -3.333 -7.381 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.212 -0.956 -7.593 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.670 0.003 -6.194 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.483 -0.890 -7.174 1.00 0.00 H new ATOM 47 N CYS A 5 -3.242 -3.040 -3.120 1.00 0.00 N ATOM 48 CA CYS A 5 -3.690 -3.993 -2.119 1.00 0.00 C ATOM 49 C CYS A 5 -5.202 -4.146 -2.133 1.00 0.00 C ATOM 50 O CYS A 5 -5.860 -3.914 -1.127 1.00 0.00 O ATOM 51 CB CYS A 5 -3.224 -3.556 -0.734 1.00 0.00 C ATOM 52 SG CYS A 5 -3.576 -1.812 -0.359 1.00 0.00 S ATOM 0 H CYS A 5 -3.918 -2.310 -3.347 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.252 -4.961 -2.360 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.705 -4.184 0.016 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.151 -3.726 -0.651 1.00 0.00 H new ATOM 57 N PHE A 6 -5.751 -4.548 -3.272 1.00 0.00 N ATOM 58 CA PHE A 6 -7.196 -4.738 -3.396 1.00 0.00 C ATOM 59 C PHE A 6 -7.703 -5.730 -2.351 1.00 0.00 C ATOM 60 O PHE A 6 -8.834 -5.635 -1.884 1.00 0.00 O ATOM 61 CB PHE A 6 -7.567 -5.225 -4.799 1.00 0.00 C ATOM 62 CG PHE A 6 -7.400 -4.187 -5.876 1.00 0.00 C ATOM 63 CD1 PHE A 6 -6.159 -3.630 -6.147 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.492 -3.765 -6.617 1.00 0.00 C ATOM 65 CE1 PHE A 6 -6.012 -2.676 -7.134 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.350 -2.810 -7.606 1.00 0.00 C ATOM 67 CZ PHE A 6 -7.109 -2.265 -7.864 1.00 0.00 C ATOM 0 H PHE A 6 -5.223 -4.749 -4.121 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.673 -3.773 -3.226 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.952 -6.090 -5.046 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.604 -5.562 -4.792 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.297 -3.947 -5.579 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.466 -4.187 -6.419 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.039 -2.252 -7.335 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.210 -2.491 -8.176 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.996 -1.518 -8.636 1.00 0.00 H new ATOM 77 N THR A 7 -6.856 -6.676 -1.988 1.00 0.00 N ATOM 78 CA THR A 7 -7.202 -7.684 -1.002 1.00 0.00 C ATOM 79 C THR A 7 -6.834 -7.257 0.415 1.00 0.00 C ATOM 80 O THR A 7 -6.833 -8.070 1.340 1.00 0.00 O ATOM 81 CB THR A 7 -6.479 -8.986 -1.323 1.00 0.00 C ATOM 82 OG1 THR A 7 -5.142 -8.696 -1.758 1.00 0.00 O ATOM 83 CG2 THR A 7 -7.224 -9.752 -2.399 1.00 0.00 C ATOM 0 H THR A 7 -5.913 -6.767 -2.366 1.00 0.00 H new ATOM 0 HA THR A 7 -8.283 -7.819 -1.047 1.00 0.00 H new ATOM 0 HB THR A 7 -6.440 -9.603 -0.425 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.534 -8.730 -0.991 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.695 -10.680 -2.617 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.231 -9.982 -2.051 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.282 -9.146 -3.303 1.00 0.00 H new ATOM 91 N GLY A 8 -6.503 -5.987 0.572 1.00 0.00 N ATOM 92 CA GLY A 8 -6.116 -5.465 1.870 1.00 0.00 C ATOM 93 C GLY A 8 -4.811 -6.068 2.338 1.00 0.00 C ATOM 94 O GLY A 8 -4.596 -6.284 3.529 1.00 0.00 O ATOM 0 H GLY A 8 -6.495 -5.300 -0.182 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.019 -4.381 1.814 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.899 -5.678 2.598 1.00 0.00 H new ATOM 98 N THR A 9 -3.944 -6.341 1.381 1.00 0.00 N ATOM 99 CA THR A 9 -2.646 -6.930 1.645 1.00 0.00 C ATOM 100 C THR A 9 -1.646 -6.429 0.619 1.00 0.00 C ATOM 101 O THR A 9 -1.941 -6.393 -0.574 1.00 0.00 O ATOM 102 CB THR A 9 -2.718 -8.469 1.594 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.827 -8.876 0.775 1.00 0.00 O ATOM 104 CG2 THR A 9 -2.863 -9.059 2.990 1.00 0.00 C ATOM 0 H THR A 9 -4.122 -6.159 0.393 1.00 0.00 H new ATOM 0 HA THR A 9 -2.328 -6.636 2.645 1.00 0.00 H new ATOM 0 HB THR A 9 -1.788 -8.841 1.163 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.869 -9.855 0.744 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.911 -10.146 2.922 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.005 -8.771 3.598 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.777 -8.683 3.451 1.00 0.00 H new ATOM 112 N CYS A 10 -0.481 -6.015 1.082 1.00 0.00 N ATOM 113 CA CYS A 10 0.536 -5.493 0.191 1.00 0.00 C ATOM 114 C CYS A 10 1.505 -6.565 -0.232 1.00 0.00 C ATOM 115 O CYS A 10 1.861 -7.458 0.536 1.00 0.00 O ATOM 116 CB CYS A 10 1.299 -4.341 0.836 1.00 0.00 C ATOM 117 SG CYS A 10 1.993 -3.183 -0.382 1.00 0.00 S ATOM 0 H CYS A 10 -0.217 -6.030 2.067 1.00 0.00 H new ATOM 0 HA CYS A 10 0.019 -5.123 -0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.631 -3.799 1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.106 -4.744 1.448 1.00 0.00 H new ATOM 122 N TYR A 11 1.928 -6.437 -1.465 1.00 0.00 N ATOM 123 CA TYR A 11 2.876 -7.345 -2.064 1.00 0.00 C ATOM 124 C TYR A 11 4.284 -6.841 -1.790 1.00 0.00 C ATOM 125 O TYR A 11 5.242 -7.610 -1.734 1.00 0.00 O ATOM 126 CB TYR A 11 2.618 -7.424 -3.566 1.00 0.00 C ATOM 127 CG TYR A 11 1.467 -8.330 -3.953 1.00 0.00 C ATOM 128 CD1 TYR A 11 0.205 -8.173 -3.391 1.00 0.00 C ATOM 129 CD2 TYR A 11 1.645 -9.341 -4.888 1.00 0.00 C ATOM 130 CE1 TYR A 11 -0.844 -8.998 -3.748 1.00 0.00 C ATOM 131 CE2 TYR A 11 0.601 -10.170 -5.252 1.00 0.00 C ATOM 132 CZ TYR A 11 -0.640 -9.995 -4.679 1.00 0.00 C ATOM 133 OH TYR A 11 -1.683 -10.817 -5.040 1.00 0.00 O ATOM 0 H TYR A 11 1.621 -5.691 -2.089 1.00 0.00 H new ATOM 0 HA TYR A 11 2.766 -8.342 -1.637 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.418 -6.421 -3.942 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.524 -7.775 -4.061 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.042 -7.392 -2.663 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.616 -9.482 -5.339 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.818 -8.863 -3.301 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.757 -10.951 -5.982 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.373 -11.465 -5.706 1.00 0.00 H new ATOM 143 N THR A 12 4.390 -5.531 -1.601 1.00 0.00 N ATOM 144 CA THR A 12 5.666 -4.903 -1.308 1.00 0.00 C ATOM 145 C THR A 12 5.874 -4.809 0.199 1.00 0.00 C ATOM 146 O THR A 12 4.961 -4.432 0.937 1.00 0.00 O ATOM 147 CB THR A 12 5.745 -3.489 -1.906 1.00 0.00 C ATOM 148 OG1 THR A 12 5.167 -3.480 -3.214 1.00 0.00 O ATOM 149 CG2 THR A 12 7.188 -3.014 -1.989 1.00 0.00 C ATOM 0 H THR A 12 3.603 -4.884 -1.646 1.00 0.00 H new ATOM 0 HA THR A 12 6.444 -5.521 -1.756 1.00 0.00 H new ATOM 0 HB THR A 12 5.191 -2.813 -1.254 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.359 -2.624 -3.651 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.217 -2.011 -2.415 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.623 -2.996 -0.990 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.759 -3.694 -2.621 1.00 0.00 H new ATOM 157 N ASN A 13 7.074 -5.143 0.646 1.00 0.00 N ATOM 158 CA ASN A 13 7.405 -5.086 2.064 1.00 0.00 C ATOM 159 C ASN A 13 7.547 -3.647 2.529 1.00 0.00 C ATOM 160 O ASN A 13 7.807 -2.739 1.730 1.00 0.00 O ATOM 161 CB ASN A 13 8.685 -5.866 2.365 1.00 0.00 C ATOM 162 CG ASN A 13 9.109 -5.754 3.817 1.00 0.00 C ATOM 163 OD1 ASN A 13 8.273 -6.035 4.702 1.00 0.00 O ATOM 164 ND2 ASN A 13 10.268 -5.369 4.069 1.00 0.00 N ATOM 0 H ASN A 13 7.838 -5.457 0.047 1.00 0.00 H new ATOM 0 HA ASN A 13 6.585 -5.550 2.612 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.533 -6.916 2.115 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.488 -5.499 1.726 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.573 -5.270 5.037 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.911 -5.153 3.307 1.00 0.00 H new ATOM 171 N GLY A 14 7.369 -3.460 3.822 1.00 0.00 N ATOM 172 CA GLY A 14 7.462 -2.148 4.422 1.00 0.00 C ATOM 173 C GLY A 14 6.330 -1.244 3.984 1.00 0.00 C ATOM 174 O GLY A 14 6.469 -0.021 3.970 1.00 0.00 O ATOM 0 H GLY A 14 7.157 -4.209 4.481 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.450 -2.244 5.508 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.415 -1.693 4.153 1.00 0.00 H new ATOM 178 N CYS A 15 5.203 -1.848 3.628 1.00 0.00 N ATOM 179 CA CYS A 15 4.045 -1.095 3.191 1.00 0.00 C ATOM 180 C CYS A 15 2.786 -1.642 3.829 1.00 0.00 C ATOM 181 O CYS A 15 2.710 -2.817 4.189 1.00 0.00 O ATOM 182 CB CYS A 15 3.905 -1.134 1.674 1.00 0.00 C ATOM 183 SG CYS A 15 5.316 -0.421 0.769 1.00 0.00 S ATOM 0 H CYS A 15 5.071 -2.859 3.635 1.00 0.00 H new ATOM 0 HA CYS A 15 4.187 -0.060 3.502 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.774 -2.169 1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.999 -0.598 1.391 1.00 0.00 H new ATOM 188 N THR A 16 1.806 -0.781 3.961 1.00 0.00 N ATOM 189 CA THR A 16 0.534 -1.146 4.550 1.00 0.00 C ATOM 190 C THR A 16 -0.604 -0.571 3.723 1.00 0.00 C ATOM 191 O THR A 16 -0.471 0.501 3.120 1.00 0.00 O ATOM 192 CB THR A 16 0.435 -0.690 6.026 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.914 -0.798 6.494 1.00 0.00 O ATOM 194 CG2 THR A 16 0.936 0.735 6.199 1.00 0.00 C ATOM 0 H THR A 16 1.865 0.193 3.664 1.00 0.00 H new ATOM 0 HA THR A 16 0.457 -2.233 4.547 1.00 0.00 H new ATOM 0 HB THR A 16 1.070 -1.347 6.620 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.960 -0.508 7.429 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.853 1.025 7.246 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.979 0.794 5.887 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.336 1.409 5.587 1.00 0.00 H new ATOM 202 N CYS A 17 -1.702 -1.306 3.671 1.00 0.00 N ATOM 203 CA CYS A 17 -2.870 -0.913 2.900 1.00 0.00 C ATOM 204 C CYS A 17 -3.688 0.142 3.623 1.00 0.00 C ATOM 205 O CYS A 17 -4.839 -0.092 3.985 1.00 0.00 O ATOM 206 CB CYS A 17 -3.739 -2.129 2.623 1.00 0.00 C ATOM 207 SG CYS A 17 -4.857 -1.924 1.206 1.00 0.00 S ATOM 0 H CYS A 17 -1.809 -2.193 4.163 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.520 -0.485 1.961 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.096 -2.991 2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.330 -2.351 3.511 1.00 0.00 H new ATOM 212 N ASP A 18 -3.095 1.302 3.825 1.00 0.00 N ATOM 213 CA ASP A 18 -3.807 2.388 4.503 1.00 0.00 C ATOM 214 C ASP A 18 -4.857 2.998 3.569 1.00 0.00 C ATOM 215 O ASP A 18 -6.052 2.930 3.851 1.00 0.00 O ATOM 216 CB ASP A 18 -2.865 3.482 5.029 1.00 0.00 C ATOM 217 CG ASP A 18 -1.961 3.016 6.151 1.00 0.00 C ATOM 218 OD1 ASP A 18 -2.401 2.378 7.104 1.00 0.00 O ATOM 219 OD2 ASP A 18 -0.687 3.349 6.052 1.00 0.00 O ATOM 0 H ASP A 18 -2.141 1.523 3.539 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.299 1.949 5.371 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.250 3.847 4.206 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.461 4.325 5.380 1.00 0.00 H new ATOM 224 N PRO A 19 -4.446 3.589 2.426 1.00 0.00 N ATOM 225 CA PRO A 19 -5.371 4.171 1.476 1.00 0.00 C ATOM 226 C PRO A 19 -5.775 3.174 0.400 1.00 0.00 C ATOM 227 O PRO A 19 -5.390 3.313 -0.760 1.00 0.00 O ATOM 228 CB PRO A 19 -4.567 5.316 0.876 1.00 0.00 C ATOM 229 CG PRO A 19 -3.131 4.908 0.994 1.00 0.00 C ATOM 230 CD PRO A 19 -3.064 3.732 1.943 1.00 0.00 C ATOM 0 HA PRO A 19 -6.306 4.487 1.938 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.842 5.484 -0.165 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.754 6.248 1.410 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.729 4.635 0.018 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.528 5.736 1.367 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.722 2.829 1.437 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.371 3.919 2.763 1.00 0.00 H new ATOM 238 N TRP A 20 -6.536 2.168 0.808 1.00 0.00 N ATOM 239 CA TRP A 20 -7.008 1.117 -0.093 1.00 0.00 C ATOM 240 C TRP A 20 -7.598 1.727 -1.361 1.00 0.00 C ATOM 241 O TRP A 20 -8.275 2.756 -1.317 1.00 0.00 O ATOM 242 CB TRP A 20 -8.054 0.253 0.619 1.00 0.00 C ATOM 243 CG TRP A 20 -8.529 -0.964 -0.146 1.00 0.00 C ATOM 244 CD1 TRP A 20 -8.115 -2.259 0.021 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.506 -1.003 -1.203 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.783 -3.087 -0.847 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.635 -2.343 -1.607 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.282 -0.037 -1.843 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.509 -2.738 -2.618 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -11.144 -0.428 -2.848 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.255 -1.770 -3.225 1.00 0.00 C ATOM 0 H TRP A 20 -6.846 2.054 1.773 1.00 0.00 H new ATOM 0 HA TRP A 20 -6.163 0.489 -0.376 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.639 -0.078 1.571 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.919 0.876 0.848 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.370 -2.582 0.733 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.661 -4.098 -0.912 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.210 1.002 -1.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.593 -3.774 -2.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.743 0.316 -3.352 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.943 -2.045 -4.010 1.00 0.00 H new ATOM 262 N PRO A 21 -7.329 1.104 -2.507 1.00 0.00 N ATOM 263 CA PRO A 21 -6.533 -0.113 -2.585 1.00 0.00 C ATOM 264 C PRO A 21 -5.062 0.169 -2.886 1.00 0.00 C ATOM 265 O PRO A 21 -4.489 -0.397 -3.820 1.00 0.00 O ATOM 266 CB PRO A 21 -7.219 -0.826 -3.745 1.00 0.00 C ATOM 267 CG PRO A 21 -7.627 0.272 -4.678 1.00 0.00 C ATOM 268 CD PRO A 21 -7.796 1.519 -3.838 1.00 0.00 C ATOM 0 HA PRO A 21 -6.498 -0.681 -1.655 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.544 -1.529 -4.232 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.082 -1.397 -3.404 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.872 0.425 -5.449 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.557 0.020 -5.188 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.207 2.349 -4.229 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.835 1.849 -3.814 1.00 0.00 H new ATOM 276 N VAL A 22 -4.463 1.064 -2.106 1.00 0.00 N ATOM 277 CA VAL A 22 -3.064 1.447 -2.313 1.00 0.00 C ATOM 278 C VAL A 22 -2.217 1.265 -1.048 1.00 0.00 C ATOM 279 O VAL A 22 -2.691 1.449 0.070 1.00 0.00 O ATOM 280 CB VAL A 22 -2.959 2.919 -2.787 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.526 3.284 -3.153 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.886 3.176 -3.967 1.00 0.00 C ATOM 0 H VAL A 22 -4.920 1.538 -1.327 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.674 0.782 -3.084 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.268 3.553 -1.956 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.488 4.323 -3.481 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.884 3.155 -2.282 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.180 2.636 -3.958 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.795 4.216 -4.282 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.612 2.521 -4.794 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.916 2.976 -3.671 1.00 0.00 H new ATOM 292 N CYS A 23 -0.956 0.906 -1.251 1.00 0.00 N ATOM 293 CA CYS A 23 0.001 0.701 -0.164 1.00 0.00 C ATOM 294 C CYS A 23 0.729 1.997 0.173 1.00 0.00 C ATOM 295 O CYS A 23 0.930 2.855 -0.685 1.00 0.00 O ATOM 296 CB CYS A 23 1.044 -0.332 -0.585 1.00 0.00 C ATOM 297 SG CYS A 23 0.410 -2.010 -0.870 1.00 0.00 S ATOM 0 H CYS A 23 -0.563 0.747 -2.179 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.553 0.357 0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.526 0.016 -1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.815 -0.379 0.184 1.00 0.00 H new ATOM 302 N THR A 24 1.145 2.115 1.423 1.00 0.00 N ATOM 303 CA THR A 24 1.880 3.283 1.877 1.00 0.00 C ATOM 304 C THR A 24 3.064 2.880 2.746 1.00 0.00 C ATOM 305 O THR A 24 2.909 2.178 3.747 1.00 0.00 O ATOM 306 CB THR A 24 0.973 4.247 2.662 1.00 0.00 C ATOM 307 OG1 THR A 24 -0.052 3.506 3.333 1.00 0.00 O ATOM 308 CG2 THR A 24 0.348 5.282 1.741 1.00 0.00 C ATOM 0 H THR A 24 0.985 1.412 2.145 1.00 0.00 H new ATOM 0 HA THR A 24 2.248 3.795 0.988 1.00 0.00 H new ATOM 0 HB THR A 24 1.583 4.772 3.397 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.001 3.673 4.297 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.288 5.950 2.322 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.135 5.860 1.257 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.252 4.779 0.982 1.00 0.00 H new ATOM 316 N ARG A 25 4.236 3.351 2.361 1.00 0.00 N ATOM 317 CA ARG A 25 5.461 3.094 3.087 1.00 0.00 C ATOM 318 C ARG A 25 5.723 4.278 3.994 1.00 0.00 C ATOM 319 O ARG A 25 6.048 5.362 3.513 1.00 0.00 O ATOM 320 CB ARG A 25 6.626 2.912 2.115 1.00 0.00 C ATOM 321 CG ARG A 25 7.949 2.589 2.791 1.00 0.00 C ATOM 322 CD ARG A 25 9.102 2.607 1.797 1.00 0.00 C ATOM 323 NE ARG A 25 8.848 1.764 0.623 1.00 0.00 N ATOM 324 CZ ARG A 25 8.732 0.433 0.656 1.00 0.00 C ATOM 325 NH1 ARG A 25 8.876 -0.231 1.798 1.00 0.00 N ATOM 326 NH2 ARG A 25 8.482 -0.235 -0.462 1.00 0.00 N ATOM 0 H ARG A 25 4.363 3.927 1.529 1.00 0.00 H new ATOM 0 HA ARG A 25 5.364 2.180 3.673 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.382 2.112 1.416 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.742 3.823 1.528 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.140 3.312 3.584 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.888 1.608 3.262 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.281 3.632 1.472 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.011 2.267 2.294 1.00 0.00 H new ATOM 0 HE ARG A 25 8.753 2.226 -0.281 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.077 0.275 2.660 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.785 -1.247 1.812 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.379 0.267 -1.344 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.393 -1.251 -0.440 1.00 0.00 H new ATOM 340 N ASN A 26 5.548 4.070 5.290 1.00 0.00 N ATOM 341 CA ASN A 26 5.735 5.127 6.287 1.00 0.00 C ATOM 342 C ASN A 26 4.823 6.315 5.959 1.00 0.00 C ATOM 343 O ASN A 26 5.219 7.476 6.027 1.00 0.00 O ATOM 344 CB ASN A 26 7.203 5.567 6.350 1.00 0.00 C ATOM 345 CG ASN A 26 7.614 6.028 7.738 1.00 0.00 C ATOM 346 OD1 ASN A 26 6.957 6.930 8.295 1.00 0.00 O ATOM 347 ND2 ASN A 26 8.599 5.473 8.274 1.00 0.00 N ATOM 0 H ASN A 26 5.274 3.170 5.685 1.00 0.00 H new ATOM 0 HA ASN A 26 5.465 4.736 7.268 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.841 4.738 6.042 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.367 6.376 5.639 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.897 5.754 9.208 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.104 4.739 7.777 1.00 0.00 H new ATOM 354 N GLY A 27 3.585 5.995 5.588 1.00 0.00 N ATOM 355 CA GLY A 27 2.606 7.014 5.246 1.00 0.00 C ATOM 356 C GLY A 27 2.853 7.676 3.899 1.00 0.00 C ATOM 357 O GLY A 27 2.316 8.748 3.625 1.00 0.00 O ATOM 0 H GLY A 27 3.240 5.038 5.518 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.613 6.564 5.242 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.606 7.780 6.022 1.00 0.00 H new ATOM 361 N LEU A 28 3.648 7.040 3.051 1.00 0.00 N ATOM 362 CA LEU A 28 3.946 7.582 1.730 1.00 0.00 C ATOM 363 C LEU A 28 3.689 6.534 0.654 1.00 0.00 C ATOM 364 O LEU A 28 4.123 5.394 0.781 1.00 0.00 O ATOM 365 CB LEU A 28 5.404 8.051 1.659 1.00 0.00 C ATOM 366 CG LEU A 28 5.779 9.182 2.620 1.00 0.00 C ATOM 367 CD1 LEU A 28 7.272 9.459 2.557 1.00 0.00 C ATOM 368 CD2 LEU A 28 4.992 10.444 2.293 1.00 0.00 C ATOM 0 H LEU A 28 4.099 6.148 3.253 1.00 0.00 H new ATOM 0 HA LEU A 28 3.291 8.436 1.556 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.052 7.198 1.859 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.613 8.378 0.641 1.00 0.00 H new ATOM 0 HG LEU A 28 5.526 8.870 3.633 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.522 10.266 3.246 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.821 8.560 2.837 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.546 9.750 1.543 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.272 11.237 2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.215 10.758 1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.925 10.241 2.385 1.00 0.00 H new ATOM 380 N PRO A 29 2.972 6.896 -0.420 1.00 0.00 N ATOM 381 CA PRO A 29 2.649 5.974 -1.521 1.00 0.00 C ATOM 382 C PRO A 29 3.858 5.635 -2.394 1.00 0.00 C ATOM 383 O PRO A 29 3.790 5.676 -3.620 1.00 0.00 O ATOM 384 CB PRO A 29 1.600 6.736 -2.341 1.00 0.00 C ATOM 385 CG PRO A 29 1.215 7.919 -1.514 1.00 0.00 C ATOM 386 CD PRO A 29 2.402 8.226 -0.650 1.00 0.00 C ATOM 0 HA PRO A 29 2.301 5.014 -1.140 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.007 7.048 -3.303 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.735 6.107 -2.550 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.962 8.771 -2.146 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.337 7.701 -0.907 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.108 8.890 -1.149 1.00 0.00 H new ATOM 0 HD3 PRO A 29 2.112 8.711 0.282 1.00 0.00 H new ATOM 394 N VAL A 30 4.960 5.294 -1.751 1.00 0.00 N ATOM 395 CA VAL A 30 6.190 4.945 -2.448 1.00 0.00 C ATOM 396 C VAL A 30 6.424 3.435 -2.431 1.00 0.00 C ATOM 397 O VAL A 30 7.515 2.954 -2.111 1.00 0.00 O ATOM 398 CB VAL A 30 7.412 5.678 -1.846 1.00 0.00 C ATOM 399 CG1 VAL A 30 7.359 7.160 -2.181 1.00 0.00 C ATOM 400 CG2 VAL A 30 7.481 5.479 -0.338 1.00 0.00 C ATOM 0 H VAL A 30 5.030 5.250 -0.734 1.00 0.00 H new ATOM 0 HA VAL A 30 6.074 5.268 -3.483 1.00 0.00 H new ATOM 0 HB VAL A 30 8.313 5.250 -2.286 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.226 7.662 -1.750 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.366 7.289 -3.263 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.447 7.594 -1.770 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.349 6.005 0.059 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.576 5.874 0.123 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.568 4.416 -0.115 1.00 0.00 H new