USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=9 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 98:sc= 0.667 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.562 USER MOD Single : A 1 CYS N :NH3+ 163:sc= 0.212 (180deg=0.0855) 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 -151:sc= 0.643 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.119 F(o=-5.1!,f=-0.12) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0193 USER MOD Single : A 24 THR OG1 : rot 117:sc= -0.0404 USER MOD Single : A 26 ASN : amide:sc=-0.00759 X(o=-0.0076,f=0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.384 3.182 -2.848 1.00 0.00 N ATOM 2 CA CYS A 1 5.435 1.762 -3.143 1.00 0.00 C ATOM 3 C CYS A 1 4.974 1.546 -4.575 1.00 0.00 C ATOM 4 O CYS A 1 5.650 0.910 -5.379 1.00 0.00 O ATOM 5 CB CYS A 1 4.555 0.976 -2.163 1.00 0.00 C ATOM 6 SG CYS A 1 4.882 1.332 -0.403 1.00 0.00 S ATOM 0 H3 CYS A 1 5.413 3.324 -1.818 1.00 0.00 H new ATOM 0 HA CYS A 1 6.457 1.399 -3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.509 1.195 -2.377 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.700 -0.090 -2.338 1.00 0.00 H new ATOM 11 N GLY A 2 3.826 2.126 -4.890 1.00 0.00 N ATOM 12 CA GLY A 2 3.284 2.027 -6.228 1.00 0.00 C ATOM 13 C GLY A 2 2.413 0.805 -6.422 1.00 0.00 C ATOM 14 O GLY A 2 1.772 0.657 -7.462 1.00 0.00 O ATOM 0 H GLY A 2 3.257 2.667 -4.238 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.700 2.921 -6.445 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.104 2.000 -6.946 1.00 0.00 H new ATOM 18 N GLU A 3 2.390 -0.079 -5.435 1.00 0.00 N ATOM 19 CA GLU A 3 1.588 -1.293 -5.544 1.00 0.00 C ATOM 20 C GLU A 3 0.166 -1.088 -5.062 1.00 0.00 C ATOM 21 O GLU A 3 -0.145 -0.144 -4.327 1.00 0.00 O ATOM 22 CB GLU A 3 2.192 -2.459 -4.774 1.00 0.00 C ATOM 23 CG GLU A 3 3.540 -2.905 -5.291 1.00 0.00 C ATOM 24 CD GLU A 3 4.676 -2.273 -4.523 1.00 0.00 C ATOM 25 OE1 GLU A 3 4.396 -1.447 -3.633 1.00 0.00 O ATOM 26 OE2 GLU A 3 5.843 -2.622 -4.791 1.00 0.00 O ATOM 0 H GLU A 3 2.908 0.017 -4.562 1.00 0.00 H new ATOM 0 HA GLU A 3 1.578 -1.531 -6.608 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.292 -2.176 -3.726 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.503 -3.302 -4.812 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.614 -3.990 -5.221 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.627 -2.647 -6.346 1.00 0.00 H new ATOM 33 N THR A 4 -0.682 -2.008 -5.483 1.00 0.00 N ATOM 34 CA THR A 4 -2.084 -2.003 -5.124 1.00 0.00 C ATOM 35 C THR A 4 -2.396 -3.170 -4.193 1.00 0.00 C ATOM 36 O THR A 4 -1.734 -4.207 -4.238 1.00 0.00 O ATOM 37 CB THR A 4 -2.976 -2.076 -6.378 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.462 -3.058 -7.289 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.053 -0.723 -7.072 1.00 0.00 C ATOM 0 H THR A 4 -0.413 -2.784 -6.088 1.00 0.00 H new ATOM 0 HA THR A 4 -2.296 -1.068 -4.606 1.00 0.00 H new ATOM 0 HB THR A 4 -3.980 -2.361 -6.064 1.00 0.00 H new ATOM 0 HG1 THR A 4 -3.035 -3.100 -8.083 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.689 -0.802 -7.954 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.473 0.014 -6.387 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.053 -0.411 -7.372 1.00 0.00 H new ATOM 47 N CYS A 5 -3.381 -2.987 -3.335 1.00 0.00 N ATOM 48 CA CYS A 5 -3.755 -4.014 -2.375 1.00 0.00 C ATOM 49 C CYS A 5 -5.265 -4.153 -2.270 1.00 0.00 C ATOM 50 O CYS A 5 -5.851 -3.843 -1.240 1.00 0.00 O ATOM 51 CB CYS A 5 -3.170 -3.671 -1.011 1.00 0.00 C ATOM 52 SG CYS A 5 -3.380 -1.922 -0.555 1.00 0.00 S ATOM 0 H CYS A 5 -3.940 -2.135 -3.281 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.355 -4.967 -2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.643 -4.296 -0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.108 -3.915 -1.008 1.00 0.00 H new ATOM 57 N PHE A 6 -5.894 -4.632 -3.332 1.00 0.00 N ATOM 58 CA PHE A 6 -7.342 -4.822 -3.343 1.00 0.00 C ATOM 59 C PHE A 6 -7.780 -5.760 -2.217 1.00 0.00 C ATOM 60 O PHE A 6 -8.909 -5.693 -1.740 1.00 0.00 O ATOM 61 CB PHE A 6 -7.808 -5.371 -4.693 1.00 0.00 C ATOM 62 CG PHE A 6 -7.710 -4.380 -5.824 1.00 0.00 C ATOM 63 CD1 PHE A 6 -6.488 -3.840 -6.198 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.847 -3.986 -6.510 1.00 0.00 C ATOM 65 CE1 PHE A 6 -6.404 -2.928 -7.233 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.769 -3.075 -7.546 1.00 0.00 C ATOM 67 CZ PHE A 6 -7.546 -2.546 -7.909 1.00 0.00 C ATOM 0 H PHE A 6 -5.427 -4.897 -4.199 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.805 -3.848 -3.183 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.213 -6.250 -4.941 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.843 -5.702 -4.602 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.591 -4.136 -5.674 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.807 -4.396 -6.232 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.446 -2.515 -7.513 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.664 -2.777 -8.072 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.483 -1.835 -8.720 1.00 0.00 H new ATOM 77 N THR A 7 -6.871 -6.627 -1.797 1.00 0.00 N ATOM 78 CA THR A 7 -7.141 -7.579 -0.732 1.00 0.00 C ATOM 79 C THR A 7 -6.826 -7.006 0.646 1.00 0.00 C ATOM 80 O THR A 7 -6.937 -7.699 1.656 1.00 0.00 O ATOM 81 CB THR A 7 -6.303 -8.840 -0.937 1.00 0.00 C ATOM 82 OG1 THR A 7 -4.965 -8.475 -1.303 1.00 0.00 O ATOM 83 CG2 THR A 7 -6.914 -9.721 -2.011 1.00 0.00 C ATOM 0 H THR A 7 -5.929 -6.690 -2.184 1.00 0.00 H new ATOM 0 HA THR A 7 -8.205 -7.811 -0.774 1.00 0.00 H new ATOM 0 HB THR A 7 -6.282 -9.402 -0.004 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.392 -8.494 -0.508 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.302 -10.613 -2.141 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.921 -10.012 -1.713 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.958 -9.171 -2.951 1.00 0.00 H new ATOM 91 N GLY A 8 -6.415 -5.749 0.676 1.00 0.00 N ATOM 92 CA GLY A 8 -6.070 -5.105 1.930 1.00 0.00 C ATOM 93 C GLY A 8 -4.816 -5.700 2.529 1.00 0.00 C ATOM 94 O GLY A 8 -4.675 -5.800 3.746 1.00 0.00 O ATOM 0 H GLY A 8 -6.313 -5.158 -0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.925 -4.037 1.765 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.896 -5.209 2.634 1.00 0.00 H new ATOM 98 N THR A 9 -3.909 -6.097 1.657 1.00 0.00 N ATOM 99 CA THR A 9 -2.652 -6.699 2.056 1.00 0.00 C ATOM 100 C THR A 9 -1.584 -6.379 1.025 1.00 0.00 C ATOM 101 O THR A 9 -1.845 -6.435 -0.176 1.00 0.00 O ATOM 102 CB THR A 9 -2.795 -8.227 2.192 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.891 -8.684 1.383 1.00 0.00 O ATOM 104 CG2 THR A 9 -3.020 -8.634 3.641 1.00 0.00 C ATOM 0 H THR A 9 -4.024 -6.010 0.647 1.00 0.00 H new ATOM 0 HA THR A 9 -2.365 -6.290 3.025 1.00 0.00 H new ATOM 0 HB THR A 9 -1.868 -8.688 1.851 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.979 -9.656 1.470 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.117 -9.718 3.704 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.173 -8.310 4.246 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.931 -8.166 4.013 1.00 0.00 H new ATOM 112 N CYS A 10 -0.393 -6.026 1.480 1.00 0.00 N ATOM 113 CA CYS A 10 0.678 -5.692 0.561 1.00 0.00 C ATOM 114 C CYS A 10 1.685 -6.808 0.492 1.00 0.00 C ATOM 115 O CYS A 10 2.000 -7.457 1.487 1.00 0.00 O ATOM 116 CB CYS A 10 1.371 -4.394 0.951 1.00 0.00 C ATOM 117 SG CYS A 10 1.982 -3.466 -0.485 1.00 0.00 S ATOM 0 H CYS A 10 -0.147 -5.964 2.468 1.00 0.00 H new ATOM 0 HA CYS A 10 0.228 -5.553 -0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.675 -3.770 1.512 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.206 -4.618 1.615 1.00 0.00 H new ATOM 122 N TYR A 11 2.176 -7.007 -0.705 1.00 0.00 N ATOM 123 CA TYR A 11 3.160 -8.027 -0.982 1.00 0.00 C ATOM 124 C TYR A 11 4.555 -7.452 -0.796 1.00 0.00 C ATOM 125 O TYR A 11 5.512 -8.176 -0.522 1.00 0.00 O ATOM 126 CB TYR A 11 2.969 -8.536 -2.409 1.00 0.00 C ATOM 127 CG TYR A 11 1.858 -9.557 -2.557 1.00 0.00 C ATOM 128 CD1 TYR A 11 0.577 -9.301 -2.082 1.00 0.00 C ATOM 129 CD2 TYR A 11 2.093 -10.777 -3.180 1.00 0.00 C ATOM 130 CE1 TYR A 11 -0.435 -10.232 -2.219 1.00 0.00 C ATOM 131 CE2 TYR A 11 1.086 -11.712 -3.322 1.00 0.00 C ATOM 132 CZ TYR A 11 -0.177 -11.434 -2.840 1.00 0.00 C ATOM 133 OH TYR A 11 -1.183 -12.362 -2.979 1.00 0.00 O ATOM 0 H TYR A 11 1.903 -6.462 -1.523 1.00 0.00 H new ATOM 0 HA TYR A 11 3.036 -8.862 -0.292 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.758 -7.688 -3.061 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.903 -8.979 -2.754 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.369 -8.358 -1.598 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.080 -10.998 -3.560 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.424 -10.018 -1.841 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.286 -12.656 -3.808 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.836 -13.154 -3.440 1.00 0.00 H new ATOM 143 N THR A 12 4.652 -6.142 -0.950 1.00 0.00 N ATOM 144 CA THR A 12 5.918 -5.447 -0.804 1.00 0.00 C ATOM 145 C THR A 12 6.152 -5.033 0.646 1.00 0.00 C ATOM 146 O THR A 12 5.223 -4.638 1.359 1.00 0.00 O ATOM 147 CB THR A 12 5.976 -4.219 -1.725 1.00 0.00 C ATOM 148 OG1 THR A 12 5.636 -4.621 -3.056 1.00 0.00 O ATOM 149 CG2 THR A 12 7.362 -3.588 -1.725 1.00 0.00 C ATOM 0 H THR A 12 3.863 -5.536 -1.177 1.00 0.00 H new ATOM 0 HA THR A 12 6.711 -6.136 -1.095 1.00 0.00 H new ATOM 0 HB THR A 12 5.268 -3.476 -1.357 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.081 -4.031 -3.700 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.368 -2.722 -2.387 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.618 -3.273 -0.713 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.093 -4.317 -2.075 1.00 0.00 H new ATOM 157 N ASN A 13 7.401 -5.148 1.067 1.00 0.00 N ATOM 158 CA ASN A 13 7.814 -4.815 2.427 1.00 0.00 C ATOM 159 C ASN A 13 7.646 -3.341 2.744 1.00 0.00 C ATOM 160 O ASN A 13 7.747 -2.472 1.875 1.00 0.00 O ATOM 161 CB ASN A 13 9.275 -5.212 2.649 1.00 0.00 C ATOM 162 CG ASN A 13 9.865 -4.634 3.923 1.00 0.00 C ATOM 163 OD1 ASN A 13 10.811 -3.816 3.820 1.00 0.00 O flip ATOM 164 ND2 ASN A 13 9.367 -4.966 5.016 1.00 0.00 N flip ATOM 0 H ASN A 13 8.163 -5.476 0.474 1.00 0.00 H new ATOM 0 HA ASN A 13 7.163 -5.377 3.097 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.348 -6.299 2.683 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.869 -4.879 1.798 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.598 -5.636 5.044 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.728 -4.568 5.883 1.00 0.00 H new ATOM 171 N GLY A 14 7.430 -3.092 4.023 1.00 0.00 N ATOM 172 CA GLY A 14 7.282 -1.751 4.549 1.00 0.00 C ATOM 173 C GLY A 14 6.060 -1.024 4.042 1.00 0.00 C ATOM 174 O GLY A 14 5.844 0.138 4.385 1.00 0.00 O ATOM 0 H GLY A 14 7.352 -3.823 4.730 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.237 -1.801 5.637 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.169 -1.171 4.293 1.00 0.00 H new ATOM 178 N CYS A 15 5.254 -1.686 3.238 1.00 0.00 N ATOM 179 CA CYS A 15 4.067 -1.058 2.716 1.00 0.00 C ATOM 180 C CYS A 15 2.833 -1.697 3.309 1.00 0.00 C ATOM 181 O CYS A 15 2.778 -2.902 3.548 1.00 0.00 O ATOM 182 CB CYS A 15 4.022 -1.124 1.193 1.00 0.00 C ATOM 183 SG CYS A 15 5.502 -0.446 0.368 1.00 0.00 S ATOM 0 H CYS A 15 5.400 -2.649 2.936 1.00 0.00 H new ATOM 0 HA CYS A 15 4.093 -0.006 3.000 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.895 -2.163 0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.144 -0.581 0.843 1.00 0.00 H new ATOM 188 N THR A 16 1.854 -0.868 3.545 1.00 0.00 N ATOM 189 CA THR A 16 0.597 -1.298 4.117 1.00 0.00 C ATOM 190 C THR A 16 -0.555 -0.668 3.357 1.00 0.00 C ATOM 191 O THR A 16 -0.411 0.409 2.766 1.00 0.00 O ATOM 192 CB THR A 16 0.506 -0.970 5.625 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.815 -1.233 6.114 1.00 0.00 O ATOM 194 CG2 THR A 16 0.883 0.476 5.901 1.00 0.00 C ATOM 0 H THR A 16 1.901 0.131 3.347 1.00 0.00 H new ATOM 0 HA THR A 16 0.537 -2.382 4.024 1.00 0.00 H new ATOM 0 HB THR A 16 1.216 -1.612 6.147 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.858 -1.023 7.070 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.809 0.674 6.970 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.906 0.655 5.569 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.205 1.138 5.362 1.00 0.00 H new ATOM 202 N CYS A 17 -1.676 -1.365 3.343 1.00 0.00 N ATOM 203 CA CYS A 17 -2.861 -0.926 2.628 1.00 0.00 C ATOM 204 C CYS A 17 -3.602 0.174 3.370 1.00 0.00 C ATOM 205 O CYS A 17 -4.759 0.005 3.749 1.00 0.00 O ATOM 206 CB CYS A 17 -3.792 -2.105 2.409 1.00 0.00 C ATOM 207 SG CYS A 17 -4.789 -1.969 0.900 1.00 0.00 S ATOM 0 H CYS A 17 -1.791 -2.255 3.829 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.535 -0.519 1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.202 -3.020 2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.457 -2.197 3.268 1.00 0.00 H new ATOM 212 N ASP A 18 -2.945 1.302 3.559 1.00 0.00 N ATOM 213 CA ASP A 18 -3.591 2.427 4.242 1.00 0.00 C ATOM 214 C ASP A 18 -4.636 3.061 3.320 1.00 0.00 C ATOM 215 O ASP A 18 -5.827 3.046 3.630 1.00 0.00 O ATOM 216 CB ASP A 18 -2.590 3.488 4.726 1.00 0.00 C ATOM 217 CG ASP A 18 -1.704 3.007 5.855 1.00 0.00 C ATOM 218 OD1 ASP A 18 -2.163 2.382 6.807 1.00 0.00 O ATOM 219 OD2 ASP A 18 -0.420 3.313 5.763 1.00 0.00 O ATOM 0 H ASP A 18 -1.985 1.471 3.260 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.075 2.028 5.133 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.964 3.795 3.888 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.138 4.371 5.055 1.00 0.00 H new ATOM 224 N PRO A 19 -4.227 3.607 2.155 1.00 0.00 N ATOM 225 CA PRO A 19 -5.147 4.204 1.209 1.00 0.00 C ATOM 226 C PRO A 19 -5.607 3.193 0.167 1.00 0.00 C ATOM 227 O PRO A 19 -5.253 3.295 -1.008 1.00 0.00 O ATOM 228 CB PRO A 19 -4.312 5.300 0.569 1.00 0.00 C ATOM 229 CG PRO A 19 -2.895 4.820 0.645 1.00 0.00 C ATOM 230 CD PRO A 19 -2.852 3.679 1.638 1.00 0.00 C ATOM 0 HA PRO A 19 -6.060 4.571 1.677 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.614 5.470 -0.464 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.435 6.246 1.097 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.550 4.489 -0.334 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.234 5.627 0.960 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.555 2.745 1.161 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.135 3.871 2.436 1.00 0.00 H new ATOM 238 N TRP A 20 -6.379 2.215 0.622 1.00 0.00 N ATOM 239 CA TRP A 20 -6.904 1.154 -0.237 1.00 0.00 C ATOM 240 C TRP A 20 -7.514 1.745 -1.503 1.00 0.00 C ATOM 241 O TRP A 20 -8.168 2.788 -1.469 1.00 0.00 O ATOM 242 CB TRP A 20 -7.954 0.342 0.530 1.00 0.00 C ATOM 243 CG TRP A 20 -8.468 -0.891 -0.179 1.00 0.00 C ATOM 244 CD1 TRP A 20 -8.064 -2.183 0.020 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.475 -0.952 -1.205 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.769 -3.033 -0.798 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.635 -2.303 -1.558 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.256 0.004 -1.853 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.544 -2.720 -2.528 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -11.155 -0.409 -2.818 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.295 -1.760 -3.145 1.00 0.00 C ATOM 0 H TRP A 20 -6.661 2.132 1.599 1.00 0.00 H new ATOM 0 HA TRP A 20 -6.085 0.496 -0.527 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.527 0.039 1.486 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.800 0.992 0.751 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.301 -2.491 0.719 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.662 -4.047 -0.831 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.160 1.051 -1.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.651 -3.764 -2.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.760 0.326 -3.328 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -12.010 -2.051 -3.900 1.00 0.00 H new ATOM 262 N PRO A 21 -7.289 1.085 -2.640 1.00 0.00 N ATOM 263 CA PRO A 21 -6.522 -0.149 -2.705 1.00 0.00 C ATOM 264 C PRO A 21 -5.053 0.090 -3.059 1.00 0.00 C ATOM 265 O PRO A 21 -4.539 -0.480 -4.020 1.00 0.00 O ATOM 266 CB PRO A 21 -7.256 -0.877 -3.826 1.00 0.00 C ATOM 267 CG PRO A 21 -7.655 0.205 -4.780 1.00 0.00 C ATOM 268 CD PRO A 21 -7.782 1.475 -3.970 1.00 0.00 C ATOM 0 HA PRO A 21 -6.472 -0.690 -1.760 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.613 -1.613 -4.308 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.126 -1.413 -3.448 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.910 0.321 -5.567 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.599 -0.038 -5.268 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.189 2.284 -4.396 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.814 1.824 -3.929 1.00 0.00 H new ATOM 276 N VAL A 22 -4.390 0.948 -2.292 1.00 0.00 N ATOM 277 CA VAL A 22 -2.984 1.280 -2.552 1.00 0.00 C ATOM 278 C VAL A 22 -2.113 1.107 -1.303 1.00 0.00 C ATOM 279 O VAL A 22 -2.553 1.353 -0.183 1.00 0.00 O ATOM 280 CB VAL A 22 -2.844 2.734 -3.070 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.406 3.047 -3.455 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.774 2.981 -4.250 1.00 0.00 C ATOM 0 H VAL A 22 -4.796 1.427 -1.488 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.637 0.584 -3.316 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.130 3.402 -2.257 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.341 4.074 -3.814 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.762 2.926 -2.584 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.084 2.366 -4.243 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.658 4.008 -4.596 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.525 2.295 -5.060 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.806 2.817 -3.940 1.00 0.00 H new ATOM 292 N CYS A 23 -0.872 0.685 -1.515 1.00 0.00 N ATOM 293 CA CYS A 23 0.084 0.483 -0.429 1.00 0.00 C ATOM 294 C CYS A 23 0.874 1.756 -0.139 1.00 0.00 C ATOM 295 O CYS A 23 1.135 2.563 -1.032 1.00 0.00 O ATOM 296 CB CYS A 23 1.087 -0.608 -0.793 1.00 0.00 C ATOM 297 SG CYS A 23 0.405 -2.282 -0.981 1.00 0.00 S ATOM 0 H CYS A 23 -0.499 0.473 -2.441 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.494 0.197 0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.576 -0.329 -1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.860 -0.635 -0.025 1.00 0.00 H new ATOM 302 N THR A 24 1.275 1.910 1.113 1.00 0.00 N ATOM 303 CA THR A 24 2.065 3.057 1.541 1.00 0.00 C ATOM 304 C THR A 24 3.199 2.624 2.468 1.00 0.00 C ATOM 305 O THR A 24 2.969 1.929 3.460 1.00 0.00 O ATOM 306 CB THR A 24 1.188 4.103 2.253 1.00 0.00 C ATOM 307 OG1 THR A 24 0.183 3.441 3.028 1.00 0.00 O ATOM 308 CG2 THR A 24 0.532 5.040 1.251 1.00 0.00 C ATOM 0 H THR A 24 1.064 1.247 1.859 1.00 0.00 H new ATOM 0 HA THR A 24 2.491 3.509 0.645 1.00 0.00 H new ATOM 0 HB THR A 24 1.825 4.697 2.908 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.312 3.649 3.977 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.081 5.768 1.781 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.302 5.560 0.681 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.095 4.464 0.571 1.00 0.00 H new ATOM 316 N ARG A 25 4.414 3.051 2.145 1.00 0.00 N ATOM 317 CA ARG A 25 5.586 2.740 2.946 1.00 0.00 C ATOM 318 C ARG A 25 5.752 3.820 3.993 1.00 0.00 C ATOM 319 O ARG A 25 6.062 4.962 3.659 1.00 0.00 O ATOM 320 CB ARG A 25 6.847 2.661 2.073 1.00 0.00 C ATOM 321 CG ARG A 25 8.131 2.442 2.864 1.00 0.00 C ATOM 322 CD ARG A 25 8.658 1.022 2.717 1.00 0.00 C ATOM 323 NE ARG A 25 9.727 0.732 3.679 1.00 0.00 N ATOM 324 CZ ARG A 25 10.343 -0.451 3.784 1.00 0.00 C ATOM 325 NH1 ARG A 25 10.058 -1.435 2.945 1.00 0.00 N ATOM 326 NH2 ARG A 25 11.253 -0.653 4.728 1.00 0.00 N ATOM 0 H ARG A 25 4.612 3.621 1.322 1.00 0.00 H new ATOM 0 HA ARG A 25 5.448 1.768 3.420 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.730 1.849 1.356 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.938 3.583 1.499 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.890 3.147 2.525 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.948 2.653 3.918 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.841 0.315 2.859 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.033 0.877 1.704 1.00 0.00 H new ATOM 0 HE ARG A 25 10.019 1.480 4.308 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.364 -1.294 2.211 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.533 -2.334 3.033 1.00 0.00 H new ATOM 0 HH21 ARG A 25 11.487 0.096 5.380 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.719 -1.557 4.802 1.00 0.00 H new ATOM 340 N ASN A 26 5.512 3.454 5.241 1.00 0.00 N ATOM 341 CA ASN A 26 5.601 4.388 6.366 1.00 0.00 C ATOM 342 C ASN A 26 4.636 5.554 6.132 1.00 0.00 C ATOM 343 O ASN A 26 4.947 6.716 6.380 1.00 0.00 O ATOM 344 CB ASN A 26 7.039 4.895 6.542 1.00 0.00 C ATOM 345 CG ASN A 26 7.378 5.203 7.990 1.00 0.00 C ATOM 346 OD1 ASN A 26 6.668 6.013 8.618 1.00 0.00 O ATOM 347 ND2 ASN A 26 8.358 4.617 8.499 1.00 0.00 N ATOM 0 H ASN A 26 5.250 2.505 5.509 1.00 0.00 H new ATOM 0 HA ASN A 26 5.321 3.871 7.284 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.733 4.146 6.162 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.179 5.793 5.941 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.609 4.793 9.472 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.907 3.963 7.941 1.00 0.00 H new ATOM 354 N GLY A 27 3.452 5.212 5.631 1.00 0.00 N ATOM 355 CA GLY A 27 2.433 6.207 5.349 1.00 0.00 C ATOM 356 C GLY A 27 2.753 7.074 4.144 1.00 0.00 C ATOM 357 O GLY A 27 2.230 8.178 4.013 1.00 0.00 O ATOM 0 H GLY A 27 3.179 4.254 5.414 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.481 5.704 5.182 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.307 6.845 6.223 1.00 0.00 H new ATOM 361 N LEU A 28 3.600 6.574 3.257 1.00 0.00 N ATOM 362 CA LEU A 28 3.975 7.314 2.060 1.00 0.00 C ATOM 363 C LEU A 28 3.706 6.478 0.816 1.00 0.00 C ATOM 364 O LEU A 28 4.054 5.300 0.767 1.00 0.00 O ATOM 365 CB LEU A 28 5.456 7.704 2.108 1.00 0.00 C ATOM 366 CG LEU A 28 5.853 8.647 3.247 1.00 0.00 C ATOM 367 CD1 LEU A 28 7.359 8.852 3.265 1.00 0.00 C ATOM 368 CD2 LEU A 28 5.137 9.983 3.108 1.00 0.00 C ATOM 0 H LEU A 28 4.041 5.658 3.343 1.00 0.00 H new ATOM 0 HA LEU A 28 3.373 8.222 2.019 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.051 6.794 2.189 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.721 8.175 1.161 1.00 0.00 H new ATOM 0 HG LEU A 28 5.554 8.192 4.191 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.625 9.525 4.080 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.855 7.892 3.410 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.678 9.286 2.318 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.431 10.640 3.926 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.407 10.443 2.158 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.059 9.823 3.141 1.00 0.00 H new ATOM 380 N PRO A 29 3.079 7.069 -0.210 1.00 0.00 N ATOM 381 CA PRO A 29 2.761 6.367 -1.460 1.00 0.00 C ATOM 382 C PRO A 29 3.992 6.148 -2.336 1.00 0.00 C ATOM 383 O PRO A 29 3.982 6.435 -3.531 1.00 0.00 O ATOM 384 CB PRO A 29 1.771 7.303 -2.142 1.00 0.00 C ATOM 385 CG PRO A 29 2.126 8.661 -1.643 1.00 0.00 C ATOM 386 CD PRO A 29 2.623 8.473 -0.235 1.00 0.00 C ATOM 0 HA PRO A 29 2.368 5.366 -1.281 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.856 7.246 -3.227 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.743 7.045 -1.888 1.00 0.00 H new ATOM 0 HG2 PRO A 29 2.893 9.118 -2.269 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.260 9.323 -1.665 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.435 9.162 -0.001 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.834 8.651 0.495 1.00 0.00 H new ATOM 394 N VAL A 30 5.047 5.645 -1.725 1.00 0.00 N ATOM 395 CA VAL A 30 6.296 5.390 -2.426 1.00 0.00 C ATOM 396 C VAL A 30 6.489 3.902 -2.703 1.00 0.00 C ATOM 397 O VAL A 30 7.615 3.421 -2.807 1.00 0.00 O ATOM 398 CB VAL A 30 7.508 5.932 -1.633 1.00 0.00 C ATOM 399 CG1 VAL A 30 7.463 7.452 -1.563 1.00 0.00 C ATOM 400 CG2 VAL A 30 7.550 5.336 -0.232 1.00 0.00 C ATOM 0 H VAL A 30 5.066 5.402 -0.735 1.00 0.00 H new ATOM 0 HA VAL A 30 6.235 5.917 -3.378 1.00 0.00 H new ATOM 0 HB VAL A 30 8.417 5.635 -2.157 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.323 7.816 -1.001 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.488 7.864 -2.572 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.546 7.766 -1.065 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.411 5.732 0.306 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.636 5.597 0.302 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.633 4.251 -0.300 1.00 0.00 H new