USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 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 Set 1.1: A 29 ASN : amide:sc= -0.0491 K(o=0.42,f=-4!) USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= 0.467 F(o=-0.53,f=0.42) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.784 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0272 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -4.19! USER MOD Single : A 27 GLN : amide:sc= -0.141 X(o=-0.14,f=-0.019) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.748 -17.520 -0.777 1.00 0.00 N ATOM 2 CA GLY A 1 10.314 -16.694 -1.937 1.00 0.00 C ATOM 3 C GLY A 1 8.821 -16.426 -1.932 1.00 0.00 C ATOM 4 O GLY A 1 8.387 -15.296 -1.708 1.00 0.00 O ATOM 0 H1 GLY A 1 11.775 -17.675 -0.826 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.514 -17.026 0.108 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.258 -18.437 -0.801 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.850 -15.745 -1.924 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.586 -17.202 -2.863 1.00 0.00 H new ATOM 10 N SER A 2 8.034 -17.469 -2.180 1.00 0.00 N ATOM 11 CA SER A 2 6.580 -17.345 -2.203 1.00 0.00 C ATOM 12 C SER A 2 6.137 -16.282 -3.206 1.00 0.00 C ATOM 13 O SER A 2 6.095 -15.093 -2.886 1.00 0.00 O ATOM 14 CB SER A 2 6.048 -16.999 -0.811 1.00 0.00 C ATOM 15 OG SER A 2 7.099 -16.907 0.135 1.00 0.00 O ATOM 0 H SER A 2 8.379 -18.410 -2.368 1.00 0.00 H new ATOM 0 HA SER A 2 6.169 -18.306 -2.512 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.508 -16.053 -0.851 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.335 -17.760 -0.493 1.00 0.00 H new ATOM 0 HG SER A 2 6.729 -16.683 1.014 1.00 0.00 H new ATOM 21 N GLN A 3 5.807 -16.716 -4.418 1.00 0.00 N ATOM 22 CA GLN A 3 5.368 -15.809 -5.464 1.00 0.00 C ATOM 23 C GLN A 3 3.902 -16.060 -5.808 1.00 0.00 C ATOM 24 O GLN A 3 3.508 -17.192 -6.090 1.00 0.00 O ATOM 25 CB GLN A 3 6.242 -15.987 -6.705 1.00 0.00 C ATOM 26 CG GLN A 3 5.798 -15.149 -7.887 1.00 0.00 C ATOM 27 CD GLN A 3 6.912 -14.921 -8.891 1.00 0.00 C ATOM 28 OE1 GLN A 3 7.470 -13.827 -8.979 1.00 0.00 O ATOM 29 NE2 GLN A 3 7.242 -15.956 -9.654 1.00 0.00 N ATOM 0 H GLN A 3 5.837 -17.696 -4.698 1.00 0.00 H new ATOM 0 HA GLN A 3 5.466 -14.784 -5.105 1.00 0.00 H new ATOM 0 HB2 GLN A 3 7.271 -15.729 -6.454 1.00 0.00 H new ATOM 0 HB3 GLN A 3 6.238 -17.038 -6.994 1.00 0.00 H new ATOM 0 HG2 GLN A 3 4.962 -15.641 -8.383 1.00 0.00 H new ATOM 0 HG3 GLN A 3 5.434 -14.186 -7.529 1.00 0.00 H new ATOM 0 HE21 GLN A 3 6.753 -16.845 -9.547 1.00 0.00 H new ATOM 0 HE22 GLN A 3 7.985 -15.863 -10.347 1.00 0.00 H new ATOM 38 N ILE A 4 3.097 -15.002 -5.779 1.00 0.00 N ATOM 39 CA ILE A 4 1.683 -15.111 -6.084 1.00 0.00 C ATOM 40 C ILE A 4 1.123 -13.774 -6.556 1.00 0.00 C ATOM 41 O ILE A 4 1.613 -12.713 -6.169 1.00 0.00 O ATOM 42 CB ILE A 4 0.864 -15.589 -4.865 1.00 0.00 C ATOM 43 CG1 ILE A 4 1.533 -15.204 -3.539 1.00 0.00 C ATOM 44 CG2 ILE A 4 0.643 -17.093 -4.931 1.00 0.00 C ATOM 45 CD1 ILE A 4 1.393 -13.735 -3.195 1.00 0.00 C ATOM 0 H ILE A 4 3.406 -14.058 -5.546 1.00 0.00 H new ATOM 0 HA ILE A 4 1.594 -15.851 -6.879 1.00 0.00 H new ATOM 0 HB ILE A 4 -0.102 -15.085 -4.902 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.099 -15.800 -2.736 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.592 -15.458 -3.588 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.064 -17.414 -4.065 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.100 -17.341 -5.843 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.607 -17.603 -4.933 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.889 -13.535 -2.245 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.852 -13.132 -3.979 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.337 -13.480 -3.113 1.00 0.00 H new ATOM 57 N THR A 5 0.089 -13.830 -7.391 1.00 0.00 N ATOM 58 CA THR A 5 -0.537 -12.619 -7.909 1.00 0.00 C ATOM 59 C THR A 5 -1.175 -11.816 -6.780 1.00 0.00 C ATOM 60 O THR A 5 -1.899 -12.364 -5.947 1.00 0.00 O ATOM 61 CB THR A 5 -1.593 -12.968 -8.959 1.00 0.00 C ATOM 62 OG1 THR A 5 -2.332 -14.116 -8.572 1.00 0.00 O ATOM 63 CG2 THR A 5 -1.007 -13.233 -10.329 1.00 0.00 C ATOM 0 H THR A 5 -0.331 -14.698 -7.722 1.00 0.00 H new ATOM 0 HA THR A 5 0.238 -12.012 -8.376 1.00 0.00 H new ATOM 0 HB THR A 5 -2.238 -12.092 -9.022 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.002 -14.320 -9.257 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.809 -13.475 -11.027 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.478 -12.345 -10.677 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.311 -14.070 -10.271 1.00 0.00 H new ATOM 71 N GLY A 6 -0.900 -10.517 -6.754 1.00 0.00 N ATOM 72 CA GLY A 6 -1.454 -9.663 -5.720 1.00 0.00 C ATOM 73 C GLY A 6 -0.496 -9.466 -4.563 1.00 0.00 C ATOM 74 O GLY A 6 -0.676 -10.048 -3.494 1.00 0.00 O ATOM 0 H GLY A 6 -0.304 -10.040 -7.430 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.706 -8.693 -6.149 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.382 -10.099 -5.350 1.00 0.00 H new ATOM 78 N THR A 7 0.527 -8.645 -4.777 1.00 0.00 N ATOM 79 CA THR A 7 1.516 -8.376 -3.751 1.00 0.00 C ATOM 80 C THR A 7 1.050 -7.257 -2.837 1.00 0.00 C ATOM 81 O THR A 7 1.045 -7.400 -1.615 1.00 0.00 O ATOM 82 CB THR A 7 2.851 -8.004 -4.395 1.00 0.00 C ATOM 83 OG1 THR A 7 3.218 -8.958 -5.375 1.00 0.00 O ATOM 84 CG2 THR A 7 3.983 -7.905 -3.402 1.00 0.00 C ATOM 0 H THR A 7 0.689 -8.155 -5.657 1.00 0.00 H new ATOM 0 HA THR A 7 1.647 -9.278 -3.153 1.00 0.00 H new ATOM 0 HB THR A 7 2.695 -7.022 -4.842 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.074 -8.701 -5.777 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.902 -7.638 -3.923 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.751 -7.140 -2.661 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.115 -8.865 -2.903 1.00 0.00 H new ATOM 92 N CYS A 8 0.665 -6.137 -3.435 1.00 0.00 N ATOM 93 CA CYS A 8 0.207 -4.998 -2.660 1.00 0.00 C ATOM 94 C CYS A 8 -1.192 -5.247 -2.136 1.00 0.00 C ATOM 95 O CYS A 8 -2.071 -5.668 -2.889 1.00 0.00 O ATOM 96 CB CYS A 8 0.197 -3.725 -3.494 1.00 0.00 C ATOM 97 SG CYS A 8 1.747 -3.421 -4.414 1.00 0.00 S ATOM 0 H CYS A 8 0.661 -5.996 -4.445 1.00 0.00 H new ATOM 0 HA CYS A 8 0.901 -4.871 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.629 -3.775 -4.203 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.004 -2.876 -2.838 1.00 0.00 H new ATOM 102 N PRO A 9 -1.446 -4.979 -0.848 1.00 0.00 N ATOM 103 CA PRO A 9 -2.769 -5.174 -0.283 1.00 0.00 C ATOM 104 C PRO A 9 -3.794 -4.340 -1.028 1.00 0.00 C ATOM 105 O PRO A 9 -3.559 -3.176 -1.339 1.00 0.00 O ATOM 106 CB PRO A 9 -2.634 -4.699 1.162 1.00 0.00 C ATOM 107 CG PRO A 9 -1.178 -4.742 1.449 1.00 0.00 C ATOM 108 CD PRO A 9 -0.493 -4.453 0.147 1.00 0.00 C ATOM 0 HA PRO A 9 -3.106 -6.208 -0.352 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.030 -3.691 1.284 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.189 -5.344 1.843 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.907 -4.005 2.205 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.885 -5.718 1.836 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.315 -3.386 0.012 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.475 -4.949 0.081 1.00 0.00 H new ATOM 116 N SER A 10 -4.926 -4.947 -1.310 1.00 0.00 N ATOM 117 CA SER A 10 -6.014 -4.277 -2.023 1.00 0.00 C ATOM 118 C SER A 10 -6.299 -2.906 -1.420 1.00 0.00 C ATOM 119 O SER A 10 -6.703 -1.962 -2.110 1.00 0.00 O ATOM 120 CB SER A 10 -7.286 -5.131 -2.004 1.00 0.00 C ATOM 121 OG SER A 10 -8.357 -4.460 -2.644 1.00 0.00 O ATOM 0 H SER A 10 -5.127 -5.914 -1.057 1.00 0.00 H new ATOM 0 HA SER A 10 -5.698 -4.143 -3.058 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.098 -6.082 -2.503 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.559 -5.360 -0.974 1.00 0.00 H new ATOM 0 HG SER A 10 -9.157 -5.025 -2.621 1.00 0.00 H new ATOM 127 N VAL A 11 -6.080 -2.810 -0.121 1.00 0.00 N ATOM 128 CA VAL A 11 -6.306 -1.568 0.596 1.00 0.00 C ATOM 129 C VAL A 11 -5.469 -0.456 -0.006 1.00 0.00 C ATOM 130 O VAL A 11 -5.844 0.715 0.049 1.00 0.00 O ATOM 131 CB VAL A 11 -5.992 -1.677 2.108 1.00 0.00 C ATOM 132 CG1 VAL A 11 -7.149 -2.336 2.848 1.00 0.00 C ATOM 133 CG2 VAL A 11 -4.690 -2.425 2.370 1.00 0.00 C ATOM 0 H VAL A 11 -5.745 -3.579 0.460 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.368 -1.343 0.496 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.863 -0.663 2.487 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.910 -2.404 3.909 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.052 -1.740 2.717 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.314 -3.337 2.448 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.510 -2.477 3.444 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.762 -3.434 1.965 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.865 -1.899 1.889 1.00 0.00 H new ATOM 143 N CYS A 12 -4.344 -0.826 -0.605 1.00 0.00 N ATOM 144 CA CYS A 12 -3.488 0.147 -1.235 1.00 0.00 C ATOM 145 C CYS A 12 -4.128 0.664 -2.510 1.00 0.00 C ATOM 146 O CYS A 12 -3.816 1.764 -2.968 1.00 0.00 O ATOM 147 CB CYS A 12 -2.125 -0.466 -1.526 1.00 0.00 C ATOM 148 SG CYS A 12 -1.075 -0.625 -0.056 1.00 0.00 S ATOM 0 H CYS A 12 -4.012 -1.789 -0.663 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.350 0.989 -0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.266 -1.451 -1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.610 0.147 -2.266 1.00 0.00 H new ATOM 153 N SER A 13 -5.061 -0.108 -3.058 1.00 0.00 N ATOM 154 CA SER A 13 -5.767 0.321 -4.245 1.00 0.00 C ATOM 155 C SER A 13 -6.658 1.475 -3.833 1.00 0.00 C ATOM 156 O SER A 13 -6.830 2.448 -4.567 1.00 0.00 O ATOM 157 CB SER A 13 -6.601 -0.820 -4.831 1.00 0.00 C ATOM 158 OG SER A 13 -6.689 -0.715 -6.242 1.00 0.00 O ATOM 0 H SER A 13 -5.339 -1.022 -2.700 1.00 0.00 H new ATOM 0 HA SER A 13 -5.063 0.627 -5.019 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.154 -1.777 -4.562 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.601 -0.803 -4.399 1.00 0.00 H new ATOM 0 HG SER A 13 -7.225 -1.457 -6.592 1.00 0.00 H new ATOM 164 N GLY A 14 -7.185 1.368 -2.615 1.00 0.00 N ATOM 165 CA GLY A 14 -8.009 2.418 -2.085 1.00 0.00 C ATOM 166 C GLY A 14 -7.227 3.370 -1.196 1.00 0.00 C ATOM 167 O GLY A 14 -6.707 4.378 -1.672 1.00 0.00 O ATOM 0 H GLY A 14 -7.051 0.570 -1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.456 2.977 -2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.828 1.981 -1.514 1.00 0.00 H new ATOM 171 N ASP A 15 -7.136 3.057 0.097 1.00 0.00 N ATOM 172 CA ASP A 15 -6.409 3.896 1.031 1.00 0.00 C ATOM 173 C ASP A 15 -4.924 3.637 1.013 1.00 0.00 C ATOM 174 O ASP A 15 -4.452 2.620 1.522 1.00 0.00 O ATOM 175 CB ASP A 15 -6.916 3.743 2.433 1.00 0.00 C ATOM 176 CG ASP A 15 -8.429 3.691 2.519 1.00 0.00 C ATOM 177 OD1 ASP A 15 -9.020 2.709 2.019 1.00 0.00 O ATOM 178 OD2 ASP A 15 -9.024 4.632 3.086 1.00 0.00 O ATOM 0 H ASP A 15 -7.559 2.228 0.514 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.584 4.918 0.695 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.503 2.831 2.864 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.553 4.575 3.037 1.00 0.00 H new ATOM 183 N CYS A 16 -4.193 4.562 0.463 1.00 0.00 N ATOM 184 CA CYS A 16 -2.745 4.441 0.422 1.00 0.00 C ATOM 185 C CYS A 16 -2.100 4.898 1.720 1.00 0.00 C ATOM 186 O CYS A 16 -1.292 5.828 1.734 1.00 0.00 O ATOM 187 CB CYS A 16 -2.156 5.158 -0.795 1.00 0.00 C ATOM 188 SG CYS A 16 -0.326 5.142 -0.859 1.00 0.00 S ATOM 0 H CYS A 16 -4.564 5.410 0.035 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.513 3.382 0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.545 4.692 -1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.500 6.192 -0.795 1.00 0.00 H new ATOM 193 N TYR A 17 -2.448 4.232 2.806 1.00 0.00 N ATOM 194 CA TYR A 17 -1.877 4.573 4.102 1.00 0.00 C ATOM 195 C TYR A 17 -0.402 4.171 4.165 1.00 0.00 C ATOM 196 O TYR A 17 0.067 3.352 3.374 1.00 0.00 O ATOM 197 CB TYR A 17 -2.628 3.953 5.300 1.00 0.00 C ATOM 198 CG TYR A 17 -3.623 2.846 5.020 1.00 0.00 C ATOM 199 CD1 TYR A 17 -3.237 1.683 4.371 1.00 0.00 C ATOM 200 CD2 TYR A 17 -4.940 2.935 5.473 1.00 0.00 C ATOM 201 CE1 TYR A 17 -4.114 0.657 4.180 1.00 0.00 C ATOM 202 CE2 TYR A 17 -5.833 1.903 5.271 1.00 0.00 C ATOM 203 CZ TYR A 17 -5.414 0.764 4.627 1.00 0.00 C ATOM 204 OH TYR A 17 -6.294 -0.273 4.442 1.00 0.00 O ATOM 0 H TYR A 17 -3.115 3.460 2.821 1.00 0.00 H new ATOM 0 HA TYR A 17 -1.980 5.655 4.189 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.884 3.565 5.996 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.157 4.755 5.814 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.223 1.588 4.010 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.265 3.826 5.990 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.790 -0.242 3.677 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.853 1.990 5.616 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.167 -0.032 4.818 1.00 0.00 H new ATOM 214 N PRO A 18 0.346 4.765 5.110 1.00 0.00 N ATOM 215 CA PRO A 18 1.779 4.506 5.298 1.00 0.00 C ATOM 216 C PRO A 18 2.177 3.033 5.195 1.00 0.00 C ATOM 217 O PRO A 18 3.339 2.725 4.933 1.00 0.00 O ATOM 218 CB PRO A 18 2.032 5.012 6.715 1.00 0.00 C ATOM 219 CG PRO A 18 1.047 6.111 6.911 1.00 0.00 C ATOM 220 CD PRO A 18 -0.155 5.768 6.069 1.00 0.00 C ATOM 0 HA PRO A 18 2.365 4.991 4.517 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.890 4.219 7.449 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.054 5.373 6.829 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.771 6.201 7.962 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.470 7.069 6.610 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.965 5.367 6.677 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.546 6.647 5.557 1.00 0.00 H new ATOM 228 N GLU A 19 1.232 2.120 5.408 1.00 0.00 N ATOM 229 CA GLU A 19 1.553 0.689 5.336 1.00 0.00 C ATOM 230 C GLU A 19 1.831 0.261 3.898 1.00 0.00 C ATOM 231 O GLU A 19 2.445 -0.777 3.653 1.00 0.00 O ATOM 232 CB GLU A 19 0.425 -0.179 5.918 1.00 0.00 C ATOM 233 CG GLU A 19 0.714 -0.690 7.320 1.00 0.00 C ATOM 234 CD GLU A 19 0.270 -2.126 7.521 1.00 0.00 C ATOM 235 OE1 GLU A 19 0.853 -3.023 6.874 1.00 0.00 O ATOM 236 OE2 GLU A 19 -0.660 -2.355 8.321 1.00 0.00 O ATOM 0 H GLU A 19 0.259 2.333 5.627 1.00 0.00 H new ATOM 0 HA GLU A 19 2.450 0.538 5.936 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.497 0.401 5.935 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.255 -1.030 5.258 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.783 -0.613 7.517 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.209 -0.053 8.046 1.00 0.00 H new ATOM 243 N CYS A 20 1.344 1.054 2.958 1.00 0.00 N ATOM 244 CA CYS A 20 1.497 0.760 1.544 1.00 0.00 C ATOM 245 C CYS A 20 2.940 0.858 1.065 1.00 0.00 C ATOM 246 O CYS A 20 3.590 1.895 1.196 1.00 0.00 O ATOM 247 CB CYS A 20 0.628 1.716 0.744 1.00 0.00 C ATOM 248 SG CYS A 20 -1.121 1.241 0.731 1.00 0.00 S ATOM 0 H CYS A 20 0.834 1.916 3.153 1.00 0.00 H new ATOM 0 HA CYS A 20 1.186 -0.273 1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.723 2.719 1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.995 1.760 -0.282 1.00 0.00 H new ATOM 253 N PRO A 21 3.439 -0.236 0.469 1.00 0.00 N ATOM 254 CA PRO A 21 4.794 -0.297 -0.076 1.00 0.00 C ATOM 255 C PRO A 21 5.019 0.766 -1.150 1.00 0.00 C ATOM 256 O PRO A 21 4.071 1.373 -1.645 1.00 0.00 O ATOM 257 CB PRO A 21 4.892 -1.691 -0.709 1.00 0.00 C ATOM 258 CG PRO A 21 3.737 -2.475 -0.182 1.00 0.00 C ATOM 259 CD PRO A 21 2.698 -1.492 0.282 1.00 0.00 C ATOM 0 HA PRO A 21 5.540 -0.119 0.698 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.854 -1.627 -1.796 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.837 -2.169 -0.450 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.330 -3.126 -0.956 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.052 -3.117 0.641 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.902 -1.378 -0.454 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.229 -1.818 1.210 1.00 0.00 H new ATOM 267 N PRO A 22 6.284 0.986 -1.540 1.00 0.00 N ATOM 268 CA PRO A 22 6.642 1.957 -2.574 1.00 0.00 C ATOM 269 C PRO A 22 6.132 1.543 -3.954 1.00 0.00 C ATOM 270 O PRO A 22 6.414 0.443 -4.429 1.00 0.00 O ATOM 271 CB PRO A 22 8.187 1.967 -2.556 1.00 0.00 C ATOM 272 CG PRO A 22 8.575 1.257 -1.308 1.00 0.00 C ATOM 273 CD PRO A 22 7.464 0.294 -1.022 1.00 0.00 C ATOM 0 HA PRO A 22 6.198 2.934 -2.380 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.593 1.466 -3.435 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.573 2.986 -2.564 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.523 0.734 -1.435 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.706 1.958 -0.484 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.621 -0.663 -1.520 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.374 0.087 0.044 1.00 0.00 H new ATOM 281 N GLY A 23 5.416 2.452 -4.607 1.00 0.00 N ATOM 282 CA GLY A 23 4.912 2.204 -5.944 1.00 0.00 C ATOM 283 C GLY A 23 3.724 1.272 -6.008 1.00 0.00 C ATOM 284 O GLY A 23 3.381 0.785 -7.086 1.00 0.00 O ATOM 0 H GLY A 23 5.174 3.367 -4.228 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.634 3.156 -6.395 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.717 1.787 -6.549 1.00 0.00 H new ATOM 288 N CYS A 24 3.063 1.041 -4.880 1.00 0.00 N ATOM 289 CA CYS A 24 1.888 0.190 -4.883 1.00 0.00 C ATOM 290 C CYS A 24 0.644 0.989 -5.233 1.00 0.00 C ATOM 291 O CYS A 24 -0.135 0.609 -6.107 1.00 0.00 O ATOM 292 CB CYS A 24 1.692 -0.525 -3.541 1.00 0.00 C ATOM 293 SG CYS A 24 2.725 -2.008 -3.326 1.00 0.00 S ATOM 0 H CYS A 24 3.317 1.424 -3.970 1.00 0.00 H new ATOM 0 HA CYS A 24 2.049 -0.572 -5.646 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.909 0.175 -2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.644 -0.809 -3.443 1.00 0.00 H new ATOM 298 N CYS A 25 0.456 2.080 -4.512 1.00 0.00 N ATOM 299 CA CYS A 25 -0.680 2.930 -4.677 1.00 0.00 C ATOM 300 C CYS A 25 -0.492 3.970 -5.771 1.00 0.00 C ATOM 301 O CYS A 25 0.626 4.380 -6.083 1.00 0.00 O ATOM 302 CB CYS A 25 -1.031 3.603 -3.375 1.00 0.00 C ATOM 303 SG CYS A 25 0.148 4.870 -2.816 1.00 0.00 S ATOM 0 H CYS A 25 1.104 2.393 -3.789 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.503 2.288 -4.989 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.014 4.063 -3.476 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.114 2.840 -2.601 1.00 0.00 H new ATOM 308 N GLY A 26 -1.607 4.379 -6.345 1.00 0.00 N ATOM 309 CA GLY A 26 -1.599 5.357 -7.402 1.00 0.00 C ATOM 310 C GLY A 26 -2.835 6.232 -7.382 1.00 0.00 C ATOM 311 O GLY A 26 -3.800 5.974 -8.102 1.00 0.00 O ATOM 0 H GLY A 26 -2.535 4.042 -6.090 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.711 5.983 -7.309 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.531 4.849 -8.364 1.00 0.00 H new ATOM 315 N GLN A 27 -2.805 7.269 -6.555 1.00 0.00 N ATOM 316 CA GLN A 27 -3.930 8.188 -6.443 1.00 0.00 C ATOM 317 C GLN A 27 -3.485 9.622 -6.701 1.00 0.00 C ATOM 318 O GLN A 27 -3.019 10.312 -5.795 1.00 0.00 O ATOM 319 CB GLN A 27 -4.577 8.082 -5.059 1.00 0.00 C ATOM 320 CG GLN A 27 -5.470 6.861 -4.896 1.00 0.00 C ATOM 321 CD GLN A 27 -6.906 7.224 -4.570 1.00 0.00 C ATOM 322 OE1 GLN A 27 -7.840 6.754 -5.218 1.00 0.00 O ATOM 323 NE2 GLN A 27 -7.088 8.066 -3.560 1.00 0.00 N ATOM 0 H GLN A 27 -2.014 7.495 -5.952 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.666 7.911 -7.197 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.793 8.052 -4.302 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.166 8.980 -4.873 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.448 6.275 -5.815 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.071 6.228 -4.104 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.284 8.432 -3.050 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.032 8.347 -3.294 1.00 0.00 H new ATOM 332 N VAL A 28 -3.633 10.063 -7.946 1.00 0.00 N ATOM 333 CA VAL A 28 -3.249 11.418 -8.328 1.00 0.00 C ATOM 334 C VAL A 28 -4.447 12.177 -8.886 1.00 0.00 C ATOM 335 O VAL A 28 -5.199 11.653 -9.707 1.00 0.00 O ATOM 336 CB VAL A 28 -2.109 11.430 -9.376 1.00 0.00 C ATOM 337 CG1 VAL A 28 -1.025 12.419 -8.974 1.00 0.00 C ATOM 338 CG2 VAL A 28 -1.516 10.039 -9.569 1.00 0.00 C ATOM 0 H VAL A 28 -4.016 9.503 -8.707 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.887 11.907 -7.424 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.536 11.746 -10.328 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.232 12.414 -9.722 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.452 13.419 -8.905 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.613 12.133 -8.006 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -0.719 10.083 -10.311 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.111 9.681 -8.622 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.293 9.356 -9.912 1.00 0.00 H new ATOM 348 N ASN A 29 -4.621 13.412 -8.431 1.00 0.00 N ATOM 349 CA ASN A 29 -5.733 14.241 -8.882 1.00 0.00 C ATOM 350 C ASN A 29 -5.283 15.685 -9.106 1.00 0.00 C ATOM 351 O ASN A 29 -4.908 16.377 -8.160 1.00 0.00 O ATOM 352 CB ASN A 29 -6.867 14.203 -7.855 1.00 0.00 C ATOM 353 CG ASN A 29 -8.232 14.080 -8.503 1.00 0.00 C ATOM 354 OD1 ASN A 29 -8.345 13.727 -9.676 1.00 0.00 O ATOM 355 ND2 ASN A 29 -9.277 14.371 -7.738 1.00 0.00 N ATOM 0 H ASN A 29 -4.008 13.861 -7.751 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.092 13.842 -9.830 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.712 13.363 -7.178 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.836 15.109 -7.250 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.221 14.306 -8.118 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.136 14.660 -6.770 1.00 0.00 H new ATOM 362 N LEU A 30 -5.327 16.137 -10.357 1.00 0.00 N ATOM 363 CA LEU A 30 -4.928 17.499 -10.686 1.00 0.00 C ATOM 364 C LEU A 30 -6.151 18.383 -10.913 1.00 0.00 C ATOM 365 O LEU A 30 -6.092 19.365 -11.652 1.00 0.00 O ATOM 366 CB LEU A 30 -4.032 17.515 -11.928 1.00 0.00 C ATOM 367 CG LEU A 30 -4.461 16.577 -13.060 1.00 0.00 C ATOM 368 CD1 LEU A 30 -5.803 17.006 -13.630 1.00 0.00 C ATOM 369 CD2 LEU A 30 -3.402 16.547 -14.152 1.00 0.00 C ATOM 0 H LEU A 30 -5.634 15.581 -11.155 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.364 17.896 -9.842 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.996 18.533 -12.316 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.018 17.253 -11.627 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.568 15.571 -12.654 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.091 16.327 -14.433 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.558 16.979 -12.844 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.724 18.020 -14.022 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.721 15.876 -14.950 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.266 17.551 -14.555 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.459 16.193 -13.735 1.00 0.00 H new ATOM 381 N ASN A 31 -7.260 18.025 -10.271 1.00 0.00 N ATOM 382 CA ASN A 31 -8.499 18.784 -10.400 1.00 0.00 C ATOM 383 C ASN A 31 -9.139 19.013 -9.036 1.00 0.00 C ATOM 384 O ASN A 31 -8.502 18.670 -8.018 1.00 0.00 O ATOM 385 CB ASN A 31 -9.477 18.050 -11.319 1.00 0.00 C ATOM 386 CG ASN A 31 -9.684 16.605 -10.909 1.00 0.00 C ATOM 387 OD1 ASN A 31 -10.616 16.378 -9.991 1.00 0.00 O flip ATOM 388 ND2 ASN A 31 -9.014 15.702 -11.411 1.00 0.00 N flip ATOM 389 OXT ASN A 31 -10.274 19.534 -8.996 1.00 0.00 O ATOM 0 H ASN A 31 -7.325 17.214 -9.656 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.259 19.754 -10.837 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.436 18.568 -11.311 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -9.104 18.084 -12.343 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.308 15.921 -12.114 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.165 14.735 -11.124 1.00 0.00 H new TER 396 ASN A 31