USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.704 (180deg=-0.704) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00424 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -170:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -113:sc= 0.711 (180deg=-2.57!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= 0 F(o=-1.4,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.392 7.971 0.013 1.00 0.00 N ATOM 2 CA GLY A 1 4.983 9.015 -0.898 1.00 0.00 C ATOM 3 C GLY A 1 4.718 8.499 -2.300 1.00 0.00 C ATOM 4 O GLY A 1 3.808 8.976 -2.974 1.00 0.00 O ATOM 0 H2 GLY A 1 5.560 8.378 0.955 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.081 9.493 -0.515 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.758 9.781 -0.938 1.00 0.00 H new ATOM 8 N THR A 2 5.509 7.531 -2.754 1.00 0.00 N ATOM 9 CA THR A 2 5.328 6.989 -4.100 1.00 0.00 C ATOM 10 C THR A 2 4.580 5.661 -4.066 1.00 0.00 C ATOM 11 O THR A 2 5.077 4.696 -3.505 1.00 0.00 O ATOM 12 CB THR A 2 6.685 6.800 -4.806 1.00 0.00 C ATOM 13 OG1 THR A 2 7.614 6.168 -3.917 1.00 0.00 O ATOM 14 CG2 THR A 2 7.247 8.137 -5.268 1.00 0.00 C ATOM 0 H THR A 2 6.270 7.110 -2.221 1.00 0.00 H new ATOM 0 HA THR A 2 4.734 7.710 -4.661 1.00 0.00 H new ATOM 0 HB THR A 2 6.530 6.168 -5.681 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.474 6.050 -4.372 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.205 7.977 -5.763 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.551 8.603 -5.966 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.388 8.790 -4.406 1.00 0.00 H new ATOM 22 N PRO A 3 3.376 5.594 -4.666 1.00 0.00 N ATOM 23 CA PRO A 3 2.557 4.371 -4.692 1.00 0.00 C ATOM 24 C PRO A 3 3.361 3.118 -5.045 1.00 0.00 C ATOM 25 O PRO A 3 4.140 3.117 -5.996 1.00 0.00 O ATOM 26 CB PRO A 3 1.524 4.671 -5.775 1.00 0.00 C ATOM 27 CG PRO A 3 1.365 6.151 -5.737 1.00 0.00 C ATOM 28 CD PRO A 3 2.713 6.711 -5.364 1.00 0.00 C ATOM 0 HA PRO A 3 2.128 4.150 -3.715 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.865 4.333 -6.754 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.580 4.165 -5.574 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.040 6.532 -6.705 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.608 6.442 -5.009 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.275 7.022 -6.245 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.619 7.586 -4.720 1.00 0.00 H new ATOM 36 N CYS A 4 3.168 2.059 -4.264 1.00 0.00 N ATOM 37 CA CYS A 4 3.882 0.800 -4.475 1.00 0.00 C ATOM 38 C CYS A 4 3.210 -0.051 -5.548 1.00 0.00 C ATOM 39 O CYS A 4 3.437 -1.256 -5.624 1.00 0.00 O ATOM 40 CB CYS A 4 3.953 0.011 -3.164 1.00 0.00 C ATOM 41 SG CYS A 4 4.649 0.954 -1.768 1.00 0.00 S ATOM 0 H CYS A 4 2.521 2.046 -3.476 1.00 0.00 H new ATOM 0 HA CYS A 4 4.889 1.042 -4.814 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.950 -0.324 -2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.556 -0.883 -3.322 1.00 0.00 H new ATOM 46 N GLY A 5 2.389 0.587 -6.373 1.00 0.00 N ATOM 47 CA GLY A 5 1.695 -0.115 -7.435 1.00 0.00 C ATOM 48 C GLY A 5 0.742 -1.174 -6.913 1.00 0.00 C ATOM 49 O GLY A 5 0.503 -2.176 -7.578 1.00 0.00 O ATOM 0 H GLY A 5 2.191 1.586 -6.324 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.139 0.604 -8.037 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.426 -0.583 -8.094 1.00 0.00 H new ATOM 53 N GLU A 6 0.193 -0.938 -5.727 1.00 0.00 N ATOM 54 CA GLU A 6 -0.747 -1.870 -5.116 1.00 0.00 C ATOM 55 C GLU A 6 -1.629 -1.136 -4.112 1.00 0.00 C ATOM 56 O GLU A 6 -1.235 -0.105 -3.555 1.00 0.00 O ATOM 57 CB GLU A 6 -0.007 -3.035 -4.442 1.00 0.00 C ATOM 58 CG GLU A 6 -0.939 -4.079 -3.837 1.00 0.00 C ATOM 59 CD GLU A 6 -1.996 -4.562 -4.818 1.00 0.00 C ATOM 60 OE1 GLU A 6 -1.646 -5.310 -5.750 1.00 0.00 O ATOM 61 OE2 GLU A 6 -3.176 -4.160 -4.666 1.00 0.00 O ATOM 0 H GLU A 6 0.384 -0.106 -5.168 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.380 -2.288 -5.899 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.639 -3.518 -5.175 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.640 -2.640 -3.659 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.351 -4.930 -3.495 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.429 -3.657 -2.960 1.00 0.00 H new ATOM 68 N SER A 7 -2.821 -1.661 -3.903 1.00 0.00 N ATOM 69 CA SER A 7 -3.781 -1.075 -2.991 1.00 0.00 C ATOM 70 C SER A 7 -3.835 -1.827 -1.663 1.00 0.00 C ATOM 71 O SER A 7 -3.090 -2.777 -1.432 1.00 0.00 O ATOM 72 CB SER A 7 -5.163 -1.073 -3.645 1.00 0.00 C ATOM 73 OG SER A 7 -5.531 -2.374 -4.083 1.00 0.00 O ATOM 0 H SER A 7 -3.151 -2.509 -4.363 1.00 0.00 H new ATOM 0 HA SER A 7 -3.466 -0.054 -2.777 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.903 -0.704 -2.935 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.165 -0.388 -4.493 1.00 0.00 H new ATOM 0 HG SER A 7 -6.419 -2.341 -4.495 1.00 0.00 H new ATOM 79 N CYS A 8 -4.740 -1.389 -0.804 1.00 0.00 N ATOM 80 CA CYS A 8 -4.942 -1.995 0.502 1.00 0.00 C ATOM 81 C CYS A 8 -6.393 -1.806 0.924 1.00 0.00 C ATOM 82 O CYS A 8 -6.691 -1.477 2.070 1.00 0.00 O ATOM 83 CB CYS A 8 -3.989 -1.386 1.540 1.00 0.00 C ATOM 84 SG CYS A 8 -3.965 0.440 1.560 1.00 0.00 S ATOM 0 H CYS A 8 -5.358 -0.600 -0.993 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.723 -3.061 0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.272 -1.745 2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.980 -1.749 1.346 1.00 0.00 H new ATOM 89 N VAL A 9 -7.293 -1.996 -0.037 1.00 0.00 N ATOM 90 CA VAL A 9 -8.723 -1.833 0.199 1.00 0.00 C ATOM 91 C VAL A 9 -9.272 -2.939 1.092 1.00 0.00 C ATOM 92 O VAL A 9 -10.075 -2.692 1.988 1.00 0.00 O ATOM 93 CB VAL A 9 -9.508 -1.817 -1.125 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.947 -1.377 -0.896 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.828 -0.925 -2.153 1.00 0.00 C ATOM 0 H VAL A 9 -7.054 -2.265 -0.992 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.851 -0.875 0.704 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.522 -2.833 -1.519 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.482 -1.373 -1.846 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.434 -2.068 -0.208 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.957 -0.374 -0.470 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.404 -0.932 -3.079 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.770 0.094 -1.769 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.822 -1.297 -2.349 1.00 0.00 H new ATOM 105 N TYR A 10 -8.834 -4.158 0.831 1.00 0.00 N ATOM 106 CA TYR A 10 -9.280 -5.313 1.606 1.00 0.00 C ATOM 107 C TYR A 10 -8.123 -5.927 2.382 1.00 0.00 C ATOM 108 O TYR A 10 -8.241 -6.215 3.571 1.00 0.00 O ATOM 109 CB TYR A 10 -9.908 -6.376 0.696 1.00 0.00 C ATOM 110 CG TYR A 10 -11.289 -6.025 0.183 1.00 0.00 C ATOM 111 CD1 TYR A 10 -11.487 -4.957 -0.684 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.396 -6.774 0.562 1.00 0.00 C ATOM 113 CE1 TYR A 10 -12.747 -4.644 -1.154 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.660 -6.467 0.094 1.00 0.00 C ATOM 115 CZ TYR A 10 -13.829 -5.401 -0.763 1.00 0.00 C ATOM 116 OH TYR A 10 -15.086 -5.093 -1.230 1.00 0.00 O ATOM 0 H TYR A 10 -8.170 -4.379 0.089 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.033 -4.962 2.311 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.249 -6.542 -0.156 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.965 -7.317 1.243 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.641 -4.362 -0.995 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.267 -7.610 1.233 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -12.883 -3.809 -1.825 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.510 -7.059 0.398 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.737 -5.725 -0.859 1.00 0.00 H new ATOM 126 N ILE A 11 -7.008 -6.133 1.700 1.00 0.00 N ATOM 127 CA ILE A 11 -5.834 -6.719 2.323 1.00 0.00 C ATOM 128 C ILE A 11 -4.776 -5.657 2.590 1.00 0.00 C ATOM 129 O ILE A 11 -4.596 -4.737 1.794 1.00 0.00 O ATOM 130 CB ILE A 11 -5.227 -7.844 1.453 1.00 0.00 C ATOM 131 CG1 ILE A 11 -4.918 -7.329 0.042 1.00 0.00 C ATOM 132 CG2 ILE A 11 -6.176 -9.035 1.398 1.00 0.00 C ATOM 133 CD1 ILE A 11 -4.211 -8.342 -0.835 1.00 0.00 C ATOM 0 H ILE A 11 -6.892 -5.902 0.713 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.158 -7.152 3.270 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.290 -8.168 1.906 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.850 -7.033 -0.439 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.300 -6.434 0.119 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.738 -9.821 0.783 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.343 -9.414 2.406 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.127 -8.723 0.966 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.026 -7.907 -1.817 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.262 -8.621 -0.377 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.836 -9.229 -0.943 1.00 0.00 H new ATOM 145 N PRO A 12 -4.062 -5.770 3.720 1.00 0.00 N ATOM 146 CA PRO A 12 -3.013 -4.823 4.089 1.00 0.00 C ATOM 147 C PRO A 12 -1.823 -4.903 3.142 1.00 0.00 C ATOM 148 O PRO A 12 -1.631 -5.911 2.458 1.00 0.00 O ATOM 149 CB PRO A 12 -2.599 -5.248 5.504 1.00 0.00 C ATOM 150 CG PRO A 12 -3.648 -6.206 5.962 1.00 0.00 C ATOM 151 CD PRO A 12 -4.215 -6.832 4.721 1.00 0.00 C ATOM 0 HA PRO A 12 -3.364 -3.792 4.039 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.615 -5.717 5.500 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.538 -4.387 6.169 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.223 -6.963 6.620 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.425 -5.691 6.528 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.672 -7.734 4.439 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.259 -7.116 4.852 1.00 0.00 H new ATOM 159 N CYS A 13 -1.036 -3.838 3.101 1.00 0.00 N ATOM 160 CA CYS A 13 0.135 -3.778 2.233 1.00 0.00 C ATOM 161 C CYS A 13 1.120 -4.894 2.560 1.00 0.00 C ATOM 162 O CYS A 13 1.806 -4.846 3.581 1.00 0.00 O ATOM 163 CB CYS A 13 0.828 -2.423 2.385 1.00 0.00 C ATOM 164 SG CYS A 13 -0.262 -0.997 2.083 1.00 0.00 S ATOM 0 H CYS A 13 -1.187 -2.999 3.661 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.201 -3.905 1.204 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.238 -2.347 3.392 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.669 -2.377 1.694 1.00 0.00 H new ATOM 169 N ILE A 14 1.187 -5.892 1.684 1.00 0.00 N ATOM 170 CA ILE A 14 2.090 -7.020 1.875 1.00 0.00 C ATOM 171 C ILE A 14 3.542 -6.550 1.870 1.00 0.00 C ATOM 172 O ILE A 14 4.363 -7.017 2.655 1.00 0.00 O ATOM 173 CB ILE A 14 1.891 -8.136 0.811 1.00 0.00 C ATOM 174 CG1 ILE A 14 2.159 -7.634 -0.623 1.00 0.00 C ATOM 175 CG2 ILE A 14 0.490 -8.724 0.919 1.00 0.00 C ATOM 176 CD1 ILE A 14 1.066 -6.756 -1.207 1.00 0.00 C ATOM 0 H ILE A 14 0.625 -5.942 0.834 1.00 0.00 H new ATOM 0 HA ILE A 14 1.848 -7.452 2.846 1.00 0.00 H new ATOM 0 HB ILE A 14 2.624 -8.916 1.018 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.095 -7.076 -0.628 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.299 -8.497 -1.274 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.364 -9.504 0.168 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.350 -9.150 1.912 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.248 -7.939 0.754 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.344 -6.452 -2.216 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.130 -7.314 -1.240 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.939 -5.871 -0.584 1.00 0.00 H new ATOM 188 N SER A 15 3.846 -5.604 0.991 1.00 0.00 N ATOM 189 CA SER A 15 5.188 -5.055 0.892 1.00 0.00 C ATOM 190 C SER A 15 5.379 -3.918 1.897 1.00 0.00 C ATOM 191 O SER A 15 6.259 -3.077 1.738 1.00 0.00 O ATOM 192 CB SER A 15 5.431 -4.549 -0.531 1.00 0.00 C ATOM 193 OG SER A 15 5.001 -5.505 -1.485 1.00 0.00 O ATOM 0 H SER A 15 3.177 -5.201 0.335 1.00 0.00 H new ATOM 0 HA SER A 15 5.909 -5.840 1.123 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.898 -3.611 -0.684 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.492 -4.340 -0.671 1.00 0.00 H new ATOM 0 HG SER A 15 5.163 -5.162 -2.388 1.00 0.00 H new ATOM 199 N GLY A 16 4.555 -3.904 2.940 1.00 0.00 N ATOM 200 CA GLY A 16 4.649 -2.871 3.958 1.00 0.00 C ATOM 201 C GLY A 16 6.004 -2.845 4.630 1.00 0.00 C ATOM 202 O GLY A 16 6.449 -1.806 5.115 1.00 0.00 O ATOM 0 H GLY A 16 3.820 -4.593 3.100 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.453 -1.899 3.505 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.877 -3.034 4.710 1.00 0.00 H new ATOM 206 N VAL A 17 6.657 -3.998 4.650 1.00 0.00 N ATOM 207 CA VAL A 17 7.969 -4.141 5.262 1.00 0.00 C ATOM 208 C VAL A 17 9.019 -3.275 4.565 1.00 0.00 C ATOM 209 O VAL A 17 10.034 -2.915 5.158 1.00 0.00 O ATOM 210 CB VAL A 17 8.417 -5.624 5.273 1.00 0.00 C ATOM 211 CG1 VAL A 17 8.585 -6.159 3.857 1.00 0.00 C ATOM 212 CG2 VAL A 17 9.697 -5.807 6.078 1.00 0.00 C ATOM 0 H VAL A 17 6.292 -4.859 4.243 1.00 0.00 H new ATOM 0 HA VAL A 17 7.881 -3.794 6.292 1.00 0.00 H new ATOM 0 HB VAL A 17 7.630 -6.202 5.759 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.900 -7.202 3.897 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.636 -6.087 3.326 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.340 -5.572 3.333 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.986 -6.858 6.067 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.493 -5.207 5.637 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.529 -5.487 7.106 1.00 0.00 H new ATOM 222 N ILE A 18 8.774 -2.933 3.308 1.00 0.00 N ATOM 223 CA ILE A 18 9.723 -2.106 2.565 1.00 0.00 C ATOM 224 C ILE A 18 9.408 -0.619 2.720 1.00 0.00 C ATOM 225 O ILE A 18 10.075 0.226 2.126 1.00 0.00 O ATOM 226 CB ILE A 18 9.791 -2.469 1.061 1.00 0.00 C ATOM 227 CG1 ILE A 18 8.550 -1.975 0.312 1.00 0.00 C ATOM 228 CG2 ILE A 18 9.957 -3.973 0.888 1.00 0.00 C ATOM 229 CD1 ILE A 18 8.610 -2.201 -1.185 1.00 0.00 C ATOM 0 H ILE A 18 7.942 -3.208 2.786 1.00 0.00 H new ATOM 0 HA ILE A 18 10.700 -2.314 3.000 1.00 0.00 H new ATOM 0 HB ILE A 18 10.659 -1.968 0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.671 -2.480 0.712 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.421 -0.910 0.505 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.003 -4.214 -0.174 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.878 -4.296 1.374 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.109 -4.487 1.340 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.697 -1.826 -1.647 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.469 -1.673 -1.599 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.707 -3.267 -1.388 1.00 0.00 H new ATOM 241 N GLY A 19 8.405 -0.301 3.532 1.00 0.00 N ATOM 242 CA GLY A 19 8.052 1.088 3.749 1.00 0.00 C ATOM 243 C GLY A 19 6.664 1.437 3.252 1.00 0.00 C ATOM 244 O GLY A 19 6.138 2.506 3.566 1.00 0.00 O ATOM 0 H GLY A 19 7.834 -0.976 4.040 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.116 1.310 4.814 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.781 1.724 3.247 1.00 0.00 H new ATOM 248 N CYS A 20 6.070 0.545 2.469 1.00 0.00 N ATOM 249 CA CYS A 20 4.734 0.784 1.931 1.00 0.00 C ATOM 250 C CYS A 20 3.709 0.899 3.050 1.00 0.00 C ATOM 251 O CYS A 20 3.551 -0.002 3.870 1.00 0.00 O ATOM 252 CB CYS A 20 4.317 -0.324 0.967 1.00 0.00 C ATOM 253 SG CYS A 20 5.375 -0.466 -0.510 1.00 0.00 S ATOM 0 H CYS A 20 6.487 -0.344 2.193 1.00 0.00 H new ATOM 0 HA CYS A 20 4.771 1.726 1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.325 -1.275 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.290 -0.146 0.649 1.00 0.00 H new ATOM 258 N SER A 21 3.015 2.017 3.065 1.00 0.00 N ATOM 259 CA SER A 21 1.999 2.285 4.064 1.00 0.00 C ATOM 260 C SER A 21 0.641 2.424 3.396 1.00 0.00 C ATOM 261 O SER A 21 0.539 2.979 2.299 1.00 0.00 O ATOM 262 CB SER A 21 2.342 3.567 4.819 1.00 0.00 C ATOM 263 OG SER A 21 3.695 3.560 5.241 1.00 0.00 O ATOM 0 H SER A 21 3.138 2.767 2.385 1.00 0.00 H new ATOM 0 HA SER A 21 1.964 1.455 4.769 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.161 4.430 4.178 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.688 3.670 5.685 1.00 0.00 H new ATOM 0 HG SER A 21 3.892 4.391 5.721 1.00 0.00 H new ATOM 269 N CYS A 22 -0.396 1.921 4.048 1.00 0.00 N ATOM 270 CA CYS A 22 -1.736 2.003 3.497 1.00 0.00 C ATOM 271 C CYS A 22 -2.241 3.438 3.570 1.00 0.00 C ATOM 272 O CYS A 22 -2.490 3.969 4.651 1.00 0.00 O ATOM 273 CB CYS A 22 -2.685 1.059 4.242 1.00 0.00 C ATOM 274 SG CYS A 22 -4.343 0.926 3.495 1.00 0.00 S ATOM 0 H CYS A 22 -0.335 1.455 4.953 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.704 1.695 2.452 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.236 0.067 4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.789 1.403 5.271 1.00 0.00 H new ATOM 279 N THR A 23 -2.380 4.057 2.412 1.00 0.00 N ATOM 280 CA THR A 23 -2.845 5.426 2.321 1.00 0.00 C ATOM 281 C THR A 23 -4.139 5.487 1.520 1.00 0.00 C ATOM 282 O THR A 23 -4.127 5.370 0.296 1.00 0.00 O ATOM 283 CB THR A 23 -1.782 6.319 1.655 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.491 6.019 2.203 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.097 7.794 1.867 1.00 0.00 C ATOM 0 H THR A 23 -2.174 3.625 1.511 1.00 0.00 H new ATOM 0 HA THR A 23 -3.027 5.793 3.331 1.00 0.00 H new ATOM 0 HB THR A 23 -1.785 6.118 0.584 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.157 6.688 1.899 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.331 8.402 1.387 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.069 8.025 1.432 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.117 8.012 2.935 1.00 0.00 H new ATOM 293 N ASP A 24 -5.244 5.653 2.236 1.00 0.00 N ATOM 294 CA ASP A 24 -6.578 5.725 1.643 1.00 0.00 C ATOM 295 C ASP A 24 -6.809 4.607 0.627 1.00 0.00 C ATOM 296 O ASP A 24 -7.042 4.854 -0.555 1.00 0.00 O ATOM 297 CB ASP A 24 -6.851 7.089 1.007 1.00 0.00 C ATOM 298 CG ASP A 24 -8.340 7.317 0.818 1.00 0.00 C ATOM 299 OD1 ASP A 24 -9.081 7.271 1.827 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.790 7.510 -0.327 1.00 0.00 O ATOM 0 H ASP A 24 -5.242 5.742 3.252 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.285 5.590 2.462 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.437 7.876 1.637 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.345 7.152 0.043 1.00 0.00 H new ATOM 305 N LYS A 25 -6.747 3.375 1.123 1.00 0.00 N ATOM 306 CA LYS A 25 -6.964 2.161 0.322 1.00 0.00 C ATOM 307 C LYS A 25 -5.860 1.914 -0.714 1.00 0.00 C ATOM 308 O LYS A 25 -5.965 0.977 -1.503 1.00 0.00 O ATOM 309 CB LYS A 25 -8.327 2.189 -0.399 1.00 0.00 C ATOM 310 CG LYS A 25 -9.491 2.692 0.446 1.00 0.00 C ATOM 311 CD LYS A 25 -9.973 4.043 -0.060 1.00 0.00 C ATOM 312 CE LYS A 25 -10.934 4.714 0.904 1.00 0.00 C ATOM 313 NZ LYS A 25 -11.099 6.159 0.585 1.00 0.00 N ATOM 0 H LYS A 25 -6.543 3.183 2.104 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.944 1.341 1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.240 2.820 -1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.558 1.182 -0.747 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.309 1.972 0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.182 2.777 1.488 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.114 4.694 -0.224 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.463 3.913 -1.025 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.903 4.217 0.860 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.565 4.604 1.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.692 6.732 1.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.609 6.376 -0.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.111 6.380 0.487 1.00 0.00 H new ATOM 327 N VAL A 26 -4.808 2.726 -0.723 1.00 0.00 N ATOM 328 CA VAL A 26 -3.718 2.536 -1.684 1.00 0.00 C ATOM 329 C VAL A 26 -2.364 2.561 -0.973 1.00 0.00 C ATOM 330 O VAL A 26 -2.094 3.450 -0.176 1.00 0.00 O ATOM 331 CB VAL A 26 -3.738 3.613 -2.794 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.633 3.362 -3.811 1.00 0.00 C ATOM 333 CG2 VAL A 26 -5.094 3.657 -3.486 1.00 0.00 C ATOM 0 H VAL A 26 -4.684 3.513 -0.086 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.867 1.562 -2.150 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.562 4.580 -2.324 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.666 4.132 -4.582 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.665 3.391 -3.311 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.776 2.383 -4.269 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.082 4.422 -4.262 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.304 2.687 -3.936 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.868 3.893 -2.756 1.00 0.00 H new ATOM 343 N CYS A 27 -1.519 1.577 -1.249 1.00 0.00 N ATOM 344 CA CYS A 27 -0.209 1.504 -0.609 1.00 0.00 C ATOM 345 C CYS A 27 0.790 2.480 -1.228 1.00 0.00 C ATOM 346 O CYS A 27 1.033 2.459 -2.438 1.00 0.00 O ATOM 347 CB CYS A 27 0.337 0.078 -0.692 1.00 0.00 C ATOM 348 SG CYS A 27 -0.725 -1.161 0.115 1.00 0.00 S ATOM 0 H CYS A 27 -1.713 0.822 -1.907 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.341 1.787 0.435 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.464 -0.193 -1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.326 0.050 -0.234 1.00 0.00 H new ATOM 353 N TYR A 28 1.384 3.318 -0.384 1.00 0.00 N ATOM 354 CA TYR A 28 2.377 4.287 -0.830 1.00 0.00 C ATOM 355 C TYR A 28 3.718 4.000 -0.182 1.00 0.00 C ATOM 356 O TYR A 28 3.792 3.635 0.989 1.00 0.00 O ATOM 357 CB TYR A 28 1.983 5.725 -0.487 1.00 0.00 C ATOM 358 CG TYR A 28 0.895 6.327 -1.353 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.327 5.693 -1.528 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.098 7.543 -1.991 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.313 6.255 -2.315 1.00 0.00 C ATOM 362 CE2 TYR A 28 0.116 8.110 -2.779 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.088 7.462 -2.937 1.00 0.00 C ATOM 364 OH TYR A 28 -2.070 8.020 -3.721 1.00 0.00 O ATOM 0 H TYR A 28 1.193 3.345 0.618 1.00 0.00 H new ATOM 0 HA TYR A 28 2.439 4.190 -1.914 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.655 5.755 0.552 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.870 6.354 -0.559 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.510 4.746 -1.042 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.041 8.055 -1.869 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.258 5.749 -2.442 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.292 9.057 -3.269 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.752 8.872 -4.086 1.00 0.00 H new ATOM 374 N LEU A 29 4.766 4.205 -0.942 1.00 0.00 N ATOM 375 CA LEU A 29 6.121 4.014 -0.471 1.00 0.00 C ATOM 376 C LEU A 29 6.662 5.358 -0.034 1.00 0.00 C ATOM 377 O LEU A 29 7.318 6.060 -0.810 1.00 0.00 O ATOM 378 CB LEU A 29 7.007 3.408 -1.567 1.00 0.00 C ATOM 379 CG LEU A 29 8.441 3.084 -1.145 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.451 2.028 -0.053 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.256 2.620 -2.344 1.00 0.00 C ATOM 0 H LEU A 29 4.705 4.512 -1.913 1.00 0.00 H new ATOM 0 HA LEU A 29 6.122 3.317 0.367 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.536 2.493 -1.927 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.041 4.101 -2.408 1.00 0.00 H new ATOM 0 HG LEU A 29 8.896 3.991 -0.748 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.480 1.811 0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.903 2.396 0.814 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.978 1.118 -0.422 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.274 2.394 -2.026 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.801 1.725 -2.769 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.278 3.408 -3.096 1.00 0.00 H new ATOM 393 N ASN A 30 6.326 5.724 1.200 1.00 0.00 N ATOM 394 CA ASN A 30 6.728 7.003 1.791 1.00 0.00 C ATOM 395 C ASN A 30 6.372 8.179 0.882 1.00 0.00 C ATOM 396 O ASN A 30 6.974 9.246 0.965 1.00 0.00 O ATOM 397 CB ASN A 30 8.233 7.017 2.087 1.00 0.00 C ATOM 398 CG ASN A 30 8.639 6.102 3.236 1.00 0.00 C ATOM 399 OD1 ASN A 30 7.676 5.431 3.854 1.00 0.00 O flip ATOM 400 ND2 ASN A 30 9.818 6.002 3.570 1.00 0.00 N flip ATOM 0 H ASN A 30 5.765 5.142 1.823 1.00 0.00 H new ATOM 0 HA ASN A 30 6.178 7.113 2.726 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.774 6.720 1.189 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.539 8.037 2.320 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.535 6.532 3.074 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.079 5.389 4.343 1.00 0.00 H new TER 407 ASN A 30