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= 0.768 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.651 USER MOD Single : A 1 CYS N :NH3+ -152:sc= -0.0825 (180deg=-0.214) 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 150:sc= 0.0818 USER MOD Single : A 13 ASN : amide:sc= -0.633 K(o=-0.63,f=-2.3!) USER MOD Single : A 16 THR OG1 : rot -114:sc= 1.26 USER MOD Single : A 24 THR OG1 : rot 138:sc= -1.95 USER MOD Single : A 26 ASN : amide:sc= -0.0701 X(o=-0.07,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.930 2.869 -2.702 1.00 0.00 N ATOM 2 CA CYS A 1 5.215 1.445 -2.784 1.00 0.00 C ATOM 3 C CYS A 1 5.131 0.979 -4.226 1.00 0.00 C ATOM 4 O CYS A 1 5.824 0.051 -4.633 1.00 0.00 O ATOM 5 CB CYS A 1 4.243 0.649 -1.916 1.00 0.00 C ATOM 6 SG CYS A 1 4.273 1.126 -0.160 1.00 0.00 S ATOM 0 H3 CYS A 1 5.422 3.275 -1.881 1.00 0.00 H new ATOM 0 HA CYS A 1 6.226 1.273 -2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.232 0.781 -2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.480 -0.412 -2.000 1.00 0.00 H new ATOM 11 N GLY A 2 4.267 1.634 -4.990 1.00 0.00 N ATOM 12 CA GLY A 2 4.088 1.283 -6.383 1.00 0.00 C ATOM 13 C GLY A 2 3.082 0.171 -6.571 1.00 0.00 C ATOM 14 O GLY A 2 2.548 -0.017 -7.663 1.00 0.00 O ATOM 0 H GLY A 2 3.684 2.406 -4.666 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.761 2.163 -6.938 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.046 0.978 -6.804 1.00 0.00 H new ATOM 18 N GLU A 3 2.826 -0.569 -5.505 1.00 0.00 N ATOM 19 CA GLU A 3 1.882 -1.671 -5.556 1.00 0.00 C ATOM 20 C GLU A 3 0.473 -1.231 -5.226 1.00 0.00 C ATOM 21 O GLU A 3 0.209 -0.069 -4.911 1.00 0.00 O ATOM 22 CB GLU A 3 2.279 -2.779 -4.589 1.00 0.00 C ATOM 23 CG GLU A 3 3.297 -3.741 -5.153 1.00 0.00 C ATOM 24 CD GLU A 3 3.652 -4.836 -4.173 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.992 -4.921 -3.110 1.00 0.00 O ATOM 26 OE2 GLU A 3 4.582 -5.614 -4.460 1.00 0.00 O ATOM 0 H GLU A 3 3.260 -0.426 -4.593 1.00 0.00 H new ATOM 0 HA GLU A 3 1.906 -2.043 -6.580 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.681 -2.330 -3.681 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.387 -3.335 -4.302 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.905 -4.187 -6.067 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.199 -3.194 -5.426 1.00 0.00 H new ATOM 33 N THR A 4 -0.411 -2.204 -5.269 1.00 0.00 N ATOM 34 CA THR A 4 -1.810 -2.012 -4.955 1.00 0.00 C ATOM 35 C THR A 4 -2.271 -3.150 -4.059 1.00 0.00 C ATOM 36 O THR A 4 -1.748 -4.260 -4.141 1.00 0.00 O ATOM 37 CB THR A 4 -2.683 -1.952 -6.224 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.285 -2.977 -7.143 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.580 -0.591 -6.896 1.00 0.00 C ATOM 0 H THR A 4 -0.175 -3.163 -5.526 1.00 0.00 H new ATOM 0 HA THR A 4 -1.921 -1.056 -4.443 1.00 0.00 H new ATOM 0 HB THR A 4 -3.720 -2.112 -5.929 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.846 -2.933 -7.945 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.206 -0.577 -7.788 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.916 0.182 -6.205 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.544 -0.401 -7.177 1.00 0.00 H new ATOM 47 N CYS A 5 -3.213 -2.875 -3.181 1.00 0.00 N ATOM 48 CA CYS A 5 -3.685 -3.889 -2.257 1.00 0.00 C ATOM 49 C CYS A 5 -5.201 -4.001 -2.260 1.00 0.00 C ATOM 50 O CYS A 5 -5.850 -3.732 -1.258 1.00 0.00 O ATOM 51 CB CYS A 5 -3.187 -3.571 -0.849 1.00 0.00 C ATOM 52 SG CYS A 5 -3.555 -1.873 -0.305 1.00 0.00 S ATOM 0 H CYS A 5 -3.665 -1.966 -3.086 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.286 -4.850 -2.583 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.637 -4.273 -0.147 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.109 -3.729 -0.811 1.00 0.00 H new ATOM 57 N PHE A 6 -5.766 -4.420 -3.385 1.00 0.00 N ATOM 58 CA PHE A 6 -7.213 -4.582 -3.493 1.00 0.00 C ATOM 59 C PHE A 6 -7.723 -5.563 -2.438 1.00 0.00 C ATOM 60 O PHE A 6 -8.851 -5.457 -1.967 1.00 0.00 O ATOM 61 CB PHE A 6 -7.609 -5.069 -4.891 1.00 0.00 C ATOM 62 CG PHE A 6 -7.431 -4.040 -5.975 1.00 0.00 C ATOM 63 CD1 PHE A 6 -6.179 -3.518 -6.267 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.523 -3.592 -6.701 1.00 0.00 C ATOM 65 CE1 PHE A 6 -6.023 -2.571 -7.261 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.371 -2.646 -7.696 1.00 0.00 C ATOM 67 CZ PHE A 6 -7.119 -2.135 -7.977 1.00 0.00 C ATOM 0 H PHE A 6 -5.249 -4.653 -4.233 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.671 -3.608 -3.323 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.015 -5.949 -5.139 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.652 -5.384 -4.872 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.317 -3.856 -5.711 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.505 -3.987 -6.486 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.043 -2.172 -7.478 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.231 -2.306 -8.254 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.998 -1.396 -8.755 1.00 0.00 H new ATOM 77 N THR A 7 -6.878 -6.511 -2.072 1.00 0.00 N ATOM 78 CA THR A 7 -7.223 -7.512 -1.075 1.00 0.00 C ATOM 79 C THR A 7 -6.861 -7.069 0.339 1.00 0.00 C ATOM 80 O THR A 7 -6.912 -7.861 1.280 1.00 0.00 O ATOM 81 CB THR A 7 -6.492 -8.816 -1.378 1.00 0.00 C ATOM 82 OG1 THR A 7 -5.129 -8.532 -1.734 1.00 0.00 O ATOM 83 CG2 THR A 7 -7.180 -9.558 -2.506 1.00 0.00 C ATOM 0 H THR A 7 -5.938 -6.609 -2.455 1.00 0.00 H new ATOM 0 HA THR A 7 -8.303 -7.652 -1.123 1.00 0.00 H new ATOM 0 HB THR A 7 -6.509 -9.447 -0.489 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.566 -8.576 -0.933 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.646 -10.486 -2.710 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.207 -9.785 -2.219 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.183 -8.937 -3.402 1.00 0.00 H new ATOM 91 N GLY A 8 -6.479 -5.813 0.474 1.00 0.00 N ATOM 92 CA GLY A 8 -6.095 -5.278 1.767 1.00 0.00 C ATOM 93 C GLY A 8 -4.811 -5.899 2.269 1.00 0.00 C ATOM 94 O GLY A 8 -4.623 -6.094 3.468 1.00 0.00 O ATOM 0 H GLY A 8 -6.426 -5.145 -0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.972 -4.198 1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.893 -5.459 2.487 1.00 0.00 H new ATOM 98 N THR A 9 -3.928 -6.215 1.337 1.00 0.00 N ATOM 99 CA THR A 9 -2.650 -6.830 1.649 1.00 0.00 C ATOM 100 C THR A 9 -1.604 -6.424 0.620 1.00 0.00 C ATOM 101 O THR A 9 -1.873 -6.442 -0.580 1.00 0.00 O ATOM 102 CB THR A 9 -2.777 -8.366 1.675 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.888 -8.776 0.862 1.00 0.00 O ATOM 104 CG2 THR A 9 -2.963 -8.879 3.096 1.00 0.00 C ATOM 0 H THR A 9 -4.078 -6.052 0.341 1.00 0.00 H new ATOM 0 HA THR A 9 -2.339 -6.484 2.635 1.00 0.00 H new ATOM 0 HB THR A 9 -1.855 -8.790 1.277 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.964 -9.753 0.880 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.050 -9.965 3.082 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.104 -8.591 3.702 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.869 -8.448 3.523 1.00 0.00 H new ATOM 112 N CYS A 10 -0.424 -6.049 1.089 1.00 0.00 N ATOM 113 CA CYS A 10 0.649 -5.638 0.199 1.00 0.00 C ATOM 114 C CYS A 10 1.595 -6.789 -0.005 1.00 0.00 C ATOM 115 O CYS A 10 1.827 -7.595 0.899 1.00 0.00 O ATOM 116 CB CYS A 10 1.404 -4.433 0.759 1.00 0.00 C ATOM 117 SG CYS A 10 2.009 -3.294 -0.524 1.00 0.00 S ATOM 0 H CYS A 10 -0.186 -6.021 2.080 1.00 0.00 H new ATOM 0 HA CYS A 10 0.213 -5.344 -0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.749 -3.887 1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.250 -4.786 1.348 1.00 0.00 H new ATOM 122 N TYR A 11 2.126 -6.851 -1.194 1.00 0.00 N ATOM 123 CA TYR A 11 3.060 -7.885 -1.568 1.00 0.00 C ATOM 124 C TYR A 11 4.468 -7.424 -1.246 1.00 0.00 C ATOM 125 O TYR A 11 5.358 -8.232 -0.968 1.00 0.00 O ATOM 126 CB TYR A 11 2.910 -8.194 -3.054 1.00 0.00 C ATOM 127 CG TYR A 11 1.786 -9.157 -3.373 1.00 0.00 C ATOM 128 CD1 TYR A 11 0.501 -8.949 -2.886 1.00 0.00 C ATOM 129 CD2 TYR A 11 2.014 -10.275 -4.165 1.00 0.00 C ATOM 130 CE1 TYR A 11 -0.524 -9.828 -3.178 1.00 0.00 C ATOM 131 CE2 TYR A 11 0.993 -11.158 -4.462 1.00 0.00 C ATOM 132 CZ TYR A 11 -0.273 -10.931 -3.967 1.00 0.00 C ATOM 133 OH TYR A 11 -1.290 -11.808 -4.260 1.00 0.00 O ATOM 0 H TYR A 11 1.924 -6.183 -1.938 1.00 0.00 H new ATOM 0 HA TYR A 11 2.856 -8.797 -1.007 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.740 -7.262 -3.593 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.847 -8.610 -3.424 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.300 -8.086 -2.269 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.005 -10.457 -4.555 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.517 -9.652 -2.790 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.187 -12.023 -5.080 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.946 -12.530 -4.827 1.00 0.00 H new ATOM 143 N THR A 12 4.656 -6.115 -1.275 1.00 0.00 N ATOM 144 CA THR A 12 5.950 -5.537 -0.979 1.00 0.00 C ATOM 145 C THR A 12 6.056 -5.196 0.500 1.00 0.00 C ATOM 146 O THR A 12 5.080 -4.790 1.142 1.00 0.00 O ATOM 147 CB THR A 12 6.255 -4.297 -1.848 1.00 0.00 C ATOM 148 OG1 THR A 12 7.627 -3.900 -1.695 1.00 0.00 O ATOM 149 CG2 THR A 12 5.343 -3.127 -1.507 1.00 0.00 C ATOM 0 H THR A 12 3.929 -5.436 -1.500 1.00 0.00 H new ATOM 0 HA THR A 12 6.700 -6.289 -1.224 1.00 0.00 H new ATOM 0 HB THR A 12 6.071 -4.578 -2.885 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.941 -3.484 -2.524 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.591 -2.276 -2.141 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.305 -3.414 -1.675 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.479 -2.852 -0.461 1.00 0.00 H new ATOM 157 N ASN A 13 7.245 -5.391 1.031 1.00 0.00 N ATOM 158 CA ASN A 13 7.519 -5.138 2.440 1.00 0.00 C ATOM 159 C ASN A 13 7.603 -3.647 2.734 1.00 0.00 C ATOM 160 O ASN A 13 7.800 -2.824 1.834 1.00 0.00 O ATOM 161 CB ASN A 13 8.809 -5.845 2.872 1.00 0.00 C ATOM 162 CG ASN A 13 9.171 -5.581 4.322 1.00 0.00 C ATOM 163 OD1 ASN A 13 8.297 -5.771 5.196 1.00 0.00 O ATOM 164 ND2 ASN A 13 10.322 -5.176 4.584 1.00 0.00 N ATOM 0 H ASN A 13 8.050 -5.728 0.504 1.00 0.00 H new ATOM 0 HA ASN A 13 6.688 -5.543 3.017 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.697 -6.919 2.721 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.629 -5.517 2.233 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.587 -4.983 5.550 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.997 -5.038 3.832 1.00 0.00 H new ATOM 171 N GLY A 14 7.451 -3.319 4.003 1.00 0.00 N ATOM 172 CA GLY A 14 7.507 -1.945 4.445 1.00 0.00 C ATOM 173 C GLY A 14 6.327 -1.132 3.960 1.00 0.00 C ATOM 174 O GLY A 14 6.415 0.090 3.848 1.00 0.00 O ATOM 0 H GLY A 14 7.287 -3.995 4.749 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.540 -1.918 5.534 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.430 -1.489 4.087 1.00 0.00 H new ATOM 178 N CYS A 15 5.216 -1.802 3.679 1.00 0.00 N ATOM 179 CA CYS A 15 4.026 -1.117 3.217 1.00 0.00 C ATOM 180 C CYS A 15 2.793 -1.666 3.899 1.00 0.00 C ATOM 181 O CYS A 15 2.755 -2.817 4.333 1.00 0.00 O ATOM 182 CB CYS A 15 3.867 -1.229 1.705 1.00 0.00 C ATOM 183 SG CYS A 15 5.199 -0.433 0.752 1.00 0.00 S ATOM 0 H CYS A 15 5.119 -2.814 3.764 1.00 0.00 H new ATOM 0 HA CYS A 15 4.140 -0.064 3.474 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.822 -2.284 1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.914 -0.784 1.417 1.00 0.00 H new ATOM 188 N THR A 16 1.792 -0.825 3.983 1.00 0.00 N ATOM 189 CA THR A 16 0.532 -1.173 4.604 1.00 0.00 C ATOM 190 C THR A 16 -0.612 -0.684 3.736 1.00 0.00 C ATOM 191 O THR A 16 -0.487 0.327 3.046 1.00 0.00 O ATOM 192 CB THR A 16 0.425 -0.594 6.032 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.907 -0.743 6.534 1.00 0.00 O ATOM 194 CG2 THR A 16 0.837 0.872 6.065 1.00 0.00 C ATOM 0 H THR A 16 1.826 0.128 3.621 1.00 0.00 H new ATOM 0 HA THR A 16 0.477 -2.258 4.693 1.00 0.00 H new ATOM 0 HB THR A 16 1.109 -1.153 6.671 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.311 0.141 6.657 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.751 1.251 7.083 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.869 0.968 5.728 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.186 1.448 5.407 1.00 0.00 H new ATOM 202 N CYS A 17 -1.709 -1.420 3.747 1.00 0.00 N ATOM 203 CA CYS A 17 -2.871 -1.079 2.940 1.00 0.00 C ATOM 204 C CYS A 17 -3.724 -0.022 3.618 1.00 0.00 C ATOM 205 O CYS A 17 -4.874 -0.268 3.977 1.00 0.00 O ATOM 206 CB CYS A 17 -3.706 -2.317 2.670 1.00 0.00 C ATOM 207 SG CYS A 17 -4.826 -2.143 1.250 1.00 0.00 S ATOM 0 H CYS A 17 -1.821 -2.264 4.309 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.511 -0.673 1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.041 -3.163 2.496 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.293 -2.550 3.559 1.00 0.00 H new ATOM 212 N ASP A 18 -3.158 1.153 3.789 1.00 0.00 N ATOM 213 CA ASP A 18 -3.891 2.249 4.424 1.00 0.00 C ATOM 214 C ASP A 18 -4.807 2.955 3.421 1.00 0.00 C ATOM 215 O ASP A 18 -6.025 2.965 3.598 1.00 0.00 O ATOM 216 CB ASP A 18 -2.951 3.251 5.108 1.00 0.00 C ATOM 217 CG ASP A 18 -2.566 2.823 6.511 1.00 0.00 C ATOM 218 OD1 ASP A 18 -2.001 1.752 6.714 1.00 0.00 O ATOM 219 OD2 ASP A 18 -2.869 3.660 7.490 1.00 0.00 O ATOM 0 H ASP A 18 -2.206 1.382 3.505 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.514 1.807 5.202 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.049 3.367 4.507 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.434 4.227 5.149 1.00 0.00 H new ATOM 224 N PRO A 19 -4.261 3.546 2.338 1.00 0.00 N ATOM 225 CA PRO A 19 -5.067 4.219 1.333 1.00 0.00 C ATOM 226 C PRO A 19 -5.535 3.262 0.246 1.00 0.00 C ATOM 227 O PRO A 19 -5.164 3.403 -0.918 1.00 0.00 O ATOM 228 CB PRO A 19 -4.110 5.249 0.763 1.00 0.00 C ATOM 229 CG PRO A 19 -2.760 4.619 0.869 1.00 0.00 C ATOM 230 CD PRO A 19 -2.830 3.602 1.986 1.00 0.00 C ATOM 0 HA PRO A 19 -5.979 4.648 1.747 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.355 5.486 -0.272 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.155 6.183 1.323 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.483 4.141 -0.071 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.000 5.371 1.080 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.462 2.629 1.662 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.222 3.905 2.839 1.00 0.00 H new ATOM 238 N TRP A 20 -6.335 2.285 0.652 1.00 0.00 N ATOM 239 CA TRP A 20 -6.871 1.269 -0.252 1.00 0.00 C ATOM 240 C TRP A 20 -7.435 1.915 -1.514 1.00 0.00 C ATOM 241 O TRP A 20 -8.065 2.974 -1.463 1.00 0.00 O ATOM 242 CB TRP A 20 -7.960 0.459 0.461 1.00 0.00 C ATOM 243 CG TRP A 20 -8.465 -0.751 -0.294 1.00 0.00 C ATOM 244 CD1 TRP A 20 -8.080 -2.052 -0.116 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.442 -0.773 -1.349 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.768 -2.872 -0.977 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.604 -2.113 -1.743 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.194 0.206 -1.997 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.487 -2.496 -2.749 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -11.067 -0.172 -2.998 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.210 -1.514 -3.365 1.00 0.00 C ATOM 0 H TRP A 20 -6.633 2.172 1.621 1.00 0.00 H new ATOM 0 HA TRP A 20 -6.062 0.599 -0.543 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.572 0.129 1.425 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.804 1.117 0.665 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.342 -2.386 0.598 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.670 -3.886 -1.034 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.095 1.245 -1.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.597 -3.532 -3.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.650 0.582 -3.506 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.904 -1.779 -4.149 1.00 0.00 H new ATOM 262 N PRO A 21 -7.195 1.287 -2.666 1.00 0.00 N ATOM 263 CA PRO A 21 -6.455 0.036 -2.749 1.00 0.00 C ATOM 264 C PRO A 21 -4.965 0.248 -3.023 1.00 0.00 C ATOM 265 O PRO A 21 -4.400 -0.353 -3.938 1.00 0.00 O ATOM 266 CB PRO A 21 -7.155 -0.632 -3.929 1.00 0.00 C ATOM 267 CG PRO A 21 -7.498 0.494 -4.851 1.00 0.00 C ATOM 268 CD PRO A 21 -7.643 1.732 -3.994 1.00 0.00 C ATOM 0 HA PRO A 21 -6.462 -0.542 -1.825 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.505 -1.359 -4.416 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.048 -1.168 -3.608 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.718 0.632 -5.600 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.423 0.285 -5.389 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.032 2.553 -4.369 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.674 2.086 -3.972 1.00 0.00 H new ATOM 276 N VAL A 22 -4.341 1.116 -2.238 1.00 0.00 N ATOM 277 CA VAL A 22 -2.921 1.427 -2.412 1.00 0.00 C ATOM 278 C VAL A 22 -2.134 1.230 -1.114 1.00 0.00 C ATOM 279 O VAL A 22 -2.660 1.404 -0.019 1.00 0.00 O ATOM 280 CB VAL A 22 -2.728 2.884 -2.910 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.273 3.160 -3.265 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.626 3.174 -4.104 1.00 0.00 C ATOM 0 H VAL A 22 -4.792 1.619 -1.474 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.537 0.734 -3.161 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.010 3.549 -2.094 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.172 4.189 -3.610 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.649 3.010 -2.384 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.956 2.479 -4.055 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.472 4.201 -4.434 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.382 2.491 -4.917 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.669 3.038 -3.817 1.00 0.00 H new ATOM 292 N CYS A 23 -0.869 0.860 -1.260 1.00 0.00 N ATOM 293 CA CYS A 23 0.026 0.634 -0.126 1.00 0.00 C ATOM 294 C CYS A 23 0.758 1.918 0.269 1.00 0.00 C ATOM 295 O CYS A 23 1.048 2.768 -0.574 1.00 0.00 O ATOM 296 CB CYS A 23 1.071 -0.417 -0.502 1.00 0.00 C ATOM 297 SG CYS A 23 0.416 -2.075 -0.866 1.00 0.00 S ATOM 0 H CYS A 23 -0.431 0.707 -2.168 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.580 0.296 0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.620 -0.063 -1.374 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.788 -0.500 0.315 1.00 0.00 H new ATOM 302 N THR A 24 1.073 2.030 1.550 1.00 0.00 N ATOM 303 CA THR A 24 1.795 3.181 2.077 1.00 0.00 C ATOM 304 C THR A 24 3.072 2.743 2.778 1.00 0.00 C ATOM 305 O THR A 24 3.044 1.920 3.694 1.00 0.00 O ATOM 306 CB THR A 24 0.938 3.991 3.068 1.00 0.00 C ATOM 307 OG1 THR A 24 -0.076 3.156 3.642 1.00 0.00 O ATOM 308 CG2 THR A 24 0.301 5.189 2.385 1.00 0.00 C ATOM 0 H THR A 24 0.837 1.329 2.253 1.00 0.00 H new ATOM 0 HA THR A 24 2.039 3.815 1.224 1.00 0.00 H new ATOM 0 HB THR A 24 1.591 4.357 3.861 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.149 3.343 4.601 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.298 5.743 3.107 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.081 5.838 1.987 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.337 4.847 1.570 1.00 0.00 H new ATOM 316 N ARG A 25 4.177 3.319 2.348 1.00 0.00 N ATOM 317 CA ARG A 25 5.479 3.044 2.915 1.00 0.00 C ATOM 318 C ARG A 25 5.914 4.264 3.701 1.00 0.00 C ATOM 319 O ARG A 25 6.090 5.337 3.128 1.00 0.00 O ATOM 320 CB ARG A 25 6.477 2.729 1.798 1.00 0.00 C ATOM 321 CG ARG A 25 7.901 2.486 2.269 1.00 0.00 C ATOM 322 CD ARG A 25 8.739 1.885 1.152 1.00 0.00 C ATOM 323 NE ARG A 25 8.349 0.502 0.869 1.00 0.00 N ATOM 324 CZ ARG A 25 8.588 -0.128 -0.282 1.00 0.00 C ATOM 325 NH1 ARG A 25 9.128 0.528 -1.306 1.00 0.00 N ATOM 326 NH2 ARG A 25 8.267 -1.409 -0.411 1.00 0.00 N ATOM 0 H ARG A 25 4.195 3.998 1.587 1.00 0.00 H new ATOM 0 HA ARG A 25 5.436 2.178 3.576 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.132 1.847 1.259 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.480 3.556 1.088 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.346 3.425 2.600 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.896 1.815 3.128 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.629 2.487 0.250 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.793 1.917 1.429 1.00 0.00 H new ATOM 0 HE ARG A 25 7.862 -0.014 1.602 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.361 1.517 -1.213 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.309 0.042 -2.184 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.839 -1.909 0.369 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.448 -1.894 -1.290 1.00 0.00 H new ATOM 340 N ASN A 26 6.037 4.096 5.010 1.00 0.00 N ATOM 341 CA ASN A 26 6.412 5.187 5.913 1.00 0.00 C ATOM 342 C ASN A 26 5.383 6.319 5.815 1.00 0.00 C ATOM 343 O ASN A 26 5.701 7.496 5.938 1.00 0.00 O ATOM 344 CB ASN A 26 7.827 5.694 5.603 1.00 0.00 C ATOM 345 CG ASN A 26 8.429 6.477 6.756 1.00 0.00 C ATOM 346 OD1 ASN A 26 8.446 5.943 7.887 1.00 0.00 O ATOM 347 ND2 ASN A 26 8.908 7.606 6.525 1.00 0.00 N ATOM 0 H ASN A 26 5.881 3.204 5.480 1.00 0.00 H new ATOM 0 HA ASN A 26 6.418 4.811 6.936 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.470 4.846 5.369 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.797 6.326 4.715 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.340 8.140 7.279 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.867 7.994 5.583 1.00 0.00 H new ATOM 354 N GLY A 27 4.129 5.928 5.597 1.00 0.00 N ATOM 355 CA GLY A 27 3.044 6.887 5.489 1.00 0.00 C ATOM 356 C GLY A 27 2.953 7.556 4.126 1.00 0.00 C ATOM 357 O GLY A 27 2.234 8.540 3.964 1.00 0.00 O ATOM 0 H GLY A 27 3.845 4.954 5.493 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.102 6.381 5.699 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.172 7.654 6.253 1.00 0.00 H new ATOM 361 N LEU A 28 3.660 7.019 3.140 1.00 0.00 N ATOM 362 CA LEU A 28 3.636 7.575 1.790 1.00 0.00 C ATOM 363 C LEU A 28 3.340 6.479 0.776 1.00 0.00 C ATOM 364 O LEU A 28 3.948 5.413 0.817 1.00 0.00 O ATOM 365 CB LEU A 28 4.974 8.247 1.434 1.00 0.00 C ATOM 366 CG LEU A 28 5.198 9.664 1.985 1.00 0.00 C ATOM 367 CD1 LEU A 28 3.986 10.544 1.724 1.00 0.00 C ATOM 368 CD2 LEU A 28 5.536 9.633 3.468 1.00 0.00 C ATOM 0 H LEU A 28 4.257 6.199 3.248 1.00 0.00 H new ATOM 0 HA LEU A 28 2.850 8.330 1.759 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.782 7.610 1.793 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.058 8.286 0.348 1.00 0.00 H new ATOM 0 HG LEU A 28 6.050 10.094 1.459 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.168 11.542 2.123 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.808 10.609 0.651 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.111 10.113 2.211 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.689 10.651 3.828 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.716 9.173 4.019 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.446 9.053 3.622 1.00 0.00 H new ATOM 380 N PRO A 29 2.398 6.716 -0.149 1.00 0.00 N ATOM 381 CA PRO A 29 2.020 5.740 -1.179 1.00 0.00 C ATOM 382 C PRO A 29 3.094 5.579 -2.256 1.00 0.00 C ATOM 383 O PRO A 29 2.810 5.627 -3.451 1.00 0.00 O ATOM 384 CB PRO A 29 0.739 6.323 -1.790 1.00 0.00 C ATOM 385 CG PRO A 29 0.347 7.464 -0.907 1.00 0.00 C ATOM 386 CD PRO A 29 1.615 7.950 -0.269 1.00 0.00 C ATOM 0 HA PRO A 29 1.888 4.745 -0.754 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.912 6.661 -2.812 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.050 5.573 -1.832 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.128 8.258 -1.483 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.371 7.144 -0.152 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.121 8.694 -0.885 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.431 8.411 0.702 1.00 0.00 H new ATOM 394 N VAL A 30 4.325 5.390 -1.818 1.00 0.00 N ATOM 395 CA VAL A 30 5.455 5.231 -2.724 1.00 0.00 C ATOM 396 C VAL A 30 5.892 3.771 -2.811 1.00 0.00 C ATOM 397 O VAL A 30 7.072 3.467 -2.985 1.00 0.00 O ATOM 398 CB VAL A 30 6.653 6.103 -2.286 1.00 0.00 C ATOM 399 CG1 VAL A 30 6.323 7.580 -2.445 1.00 0.00 C ATOM 400 CG2 VAL A 30 7.050 5.798 -0.846 1.00 0.00 C ATOM 0 H VAL A 30 4.572 5.342 -0.830 1.00 0.00 H new ATOM 0 HA VAL A 30 5.123 5.560 -3.709 1.00 0.00 H new ATOM 0 HB VAL A 30 7.500 5.864 -2.930 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.178 8.180 -2.132 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.095 7.791 -3.490 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.460 7.829 -1.827 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.895 6.424 -0.561 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.208 6.003 -0.185 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.331 4.748 -0.761 1.00 0.00 H new TER 410 VAL A 30