USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 195 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 33 THR C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD Set 1.1: A 21 SER OG : rot -156:sc= 0.943 USER MOD Set 1.2: A 26 THR OG1 : rot -109:sc= 0.983 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0271 USER MOD Single : A 14 ASN :FLIP amide:sc= 0 F(o=-0.97,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0238 USER MOD Single : A 28 ASN : amide:sc= -1.21 K(o=-1.2,f=-1.8) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.319 6.513 3.545 1.00 0.00 N ATOM 2 CA GLY A 1 -13.123 5.414 4.017 1.00 0.00 C ATOM 3 C GLY A 1 -12.251 4.317 4.564 1.00 0.00 C ATOM 4 O GLY A 1 -12.350 3.945 5.745 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.938 7.260 3.171 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.807 5.763 4.791 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.735 5.027 3.202 1.00 0.00 H new ATOM 8 N GLY A 2 -11.384 3.814 3.723 1.00 0.00 N ATOM 9 CA GLY A 2 -10.468 2.807 4.109 1.00 0.00 C ATOM 10 C GLY A 2 -9.149 3.035 3.444 1.00 0.00 C ATOM 11 O GLY A 2 -8.737 4.177 3.258 1.00 0.00 O ATOM 0 H GLY A 2 -11.305 4.103 2.748 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -10.344 2.812 5.192 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -10.857 1.826 3.837 1.00 0.00 H new ATOM 15 N GLY A 3 -8.531 1.994 3.024 1.00 0.00 N ATOM 16 CA GLY A 3 -7.228 2.095 2.437 1.00 0.00 C ATOM 17 C GLY A 3 -6.193 1.551 3.376 1.00 0.00 C ATOM 18 O GLY A 3 -6.522 0.740 4.249 1.00 0.00 O ATOM 0 H GLY A 3 -8.904 1.046 3.073 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -7.201 1.545 1.496 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -7.006 3.136 2.203 1.00 0.00 H new ATOM 22 N CYS A 4 -4.977 2.003 3.250 1.00 0.00 N ATOM 23 CA CYS A 4 -3.903 1.490 4.061 1.00 0.00 C ATOM 24 C CYS A 4 -2.811 2.493 4.317 1.00 0.00 C ATOM 25 O CYS A 4 -2.420 3.244 3.439 1.00 0.00 O ATOM 26 CB CYS A 4 -3.284 0.251 3.416 1.00 0.00 C ATOM 27 SG CYS A 4 -4.083 -1.325 3.845 1.00 0.00 S ATOM 0 H CYS A 4 -4.701 2.730 2.590 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.356 1.241 5.020 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.313 0.372 2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.234 0.198 3.703 1.00 0.00 H new ATOM 32 N GLY A 5 -2.329 2.488 5.538 1.00 0.00 N ATOM 33 CA GLY A 5 -1.140 3.225 5.904 1.00 0.00 C ATOM 34 C GLY A 5 -0.003 2.232 6.032 1.00 0.00 C ATOM 35 O GLY A 5 1.023 2.477 6.684 1.00 0.00 O ATOM 0 H GLY A 5 -2.752 1.971 6.309 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.908 3.976 5.149 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.293 3.755 6.844 1.00 0.00 H new ATOM 39 N GLU A 6 -0.238 1.080 5.434 1.00 0.00 N ATOM 40 CA GLU A 6 0.674 -0.040 5.426 1.00 0.00 C ATOM 41 C GLU A 6 1.727 0.175 4.371 1.00 0.00 C ATOM 42 O GLU A 6 1.617 1.094 3.555 1.00 0.00 O ATOM 43 CB GLU A 6 -0.095 -1.326 5.107 1.00 0.00 C ATOM 44 CG GLU A 6 -1.190 -1.658 6.098 1.00 0.00 C ATOM 45 CD GLU A 6 -0.655 -1.829 7.483 1.00 0.00 C ATOM 46 OE1 GLU A 6 -0.134 -2.915 7.802 1.00 0.00 O ATOM 47 OE2 GLU A 6 -0.724 -0.887 8.275 1.00 0.00 O ATOM 0 H GLU A 6 -1.101 0.895 4.923 1.00 0.00 H new ATOM 0 HA GLU A 6 1.145 -0.125 6.405 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.535 -1.236 4.114 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.609 -2.157 5.069 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.937 -0.864 6.093 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.695 -2.573 5.788 1.00 0.00 H new ATOM 54 N THR A 7 2.721 -0.650 4.361 1.00 0.00 N ATOM 55 CA THR A 7 3.738 -0.545 3.401 1.00 0.00 C ATOM 56 C THR A 7 3.877 -1.843 2.603 1.00 0.00 C ATOM 57 O THR A 7 3.470 -2.913 3.062 1.00 0.00 O ATOM 58 CB THR A 7 5.050 -0.171 4.072 1.00 0.00 C ATOM 59 OG1 THR A 7 5.272 -0.987 5.233 1.00 0.00 O ATOM 60 CG2 THR A 7 5.092 1.291 4.454 1.00 0.00 C ATOM 0 H THR A 7 2.840 -1.414 5.026 1.00 0.00 H new ATOM 0 HA THR A 7 3.472 0.244 2.697 1.00 0.00 H new ATOM 0 HB THR A 7 5.845 -0.350 3.348 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.121 -0.735 5.652 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.046 1.515 4.930 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.980 1.904 3.560 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.280 1.509 5.148 1.00 0.00 H new ATOM 68 N CYS A 8 4.417 -1.740 1.416 1.00 0.00 N ATOM 69 CA CYS A 8 4.607 -2.872 0.547 1.00 0.00 C ATOM 70 C CYS A 8 6.024 -2.915 0.084 1.00 0.00 C ATOM 71 O CYS A 8 6.318 -3.317 -1.035 1.00 0.00 O ATOM 72 CB CYS A 8 3.683 -2.777 -0.639 1.00 0.00 C ATOM 73 SG CYS A 8 3.786 -1.242 -1.618 1.00 0.00 S ATOM 0 H CYS A 8 4.741 -0.857 1.021 1.00 0.00 H new ATOM 0 HA CYS A 8 4.379 -3.785 1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.886 -3.619 -1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.658 -2.890 -0.285 1.00 0.00 H new ATOM 78 N VAL A 9 6.904 -2.575 0.997 1.00 0.00 N ATOM 79 CA VAL A 9 8.348 -2.488 0.746 1.00 0.00 C ATOM 80 C VAL A 9 8.898 -3.840 0.258 1.00 0.00 C ATOM 81 O VAL A 9 9.861 -3.895 -0.513 1.00 0.00 O ATOM 82 CB VAL A 9 9.136 -2.066 2.017 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.571 -1.694 1.672 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.446 -0.933 2.753 1.00 0.00 C ATOM 0 H VAL A 9 6.645 -2.344 1.956 1.00 0.00 H new ATOM 0 HA VAL A 9 8.484 -1.727 -0.022 1.00 0.00 H new ATOM 0 HB VAL A 9 9.159 -2.926 2.686 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.100 -1.403 2.580 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.071 -2.551 1.220 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.572 -0.861 0.969 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.027 -0.666 3.636 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.366 -0.067 2.095 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.449 -1.251 3.057 1.00 0.00 H new ATOM 94 N GLY A 10 8.269 -4.908 0.699 1.00 0.00 N ATOM 95 CA GLY A 10 8.658 -6.236 0.311 1.00 0.00 C ATOM 96 C GLY A 10 8.256 -6.567 -1.115 1.00 0.00 C ATOM 97 O GLY A 10 8.855 -7.450 -1.738 1.00 0.00 O ATOM 0 H GLY A 10 7.474 -4.874 1.337 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.738 -6.339 0.414 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.203 -6.957 0.990 1.00 0.00 H new ATOM 101 N GLY A 11 7.266 -5.859 -1.641 1.00 0.00 N ATOM 102 CA GLY A 11 6.834 -6.110 -2.989 1.00 0.00 C ATOM 103 C GLY A 11 5.365 -5.828 -3.224 1.00 0.00 C ATOM 104 O GLY A 11 4.985 -5.382 -4.313 1.00 0.00 O ATOM 0 H GLY A 11 6.760 -5.119 -1.155 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.425 -5.497 -3.670 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.039 -7.151 -3.238 1.00 0.00 H new ATOM 108 N THR A 12 4.534 -6.115 -2.251 1.00 0.00 N ATOM 109 CA THR A 12 3.128 -5.926 -2.364 1.00 0.00 C ATOM 110 C THR A 12 2.540 -5.828 -0.976 1.00 0.00 C ATOM 111 O THR A 12 3.247 -5.980 0.022 1.00 0.00 O ATOM 112 CB THR A 12 2.424 -7.032 -3.221 1.00 0.00 C ATOM 113 OG1 THR A 12 1.009 -6.769 -3.356 1.00 0.00 O ATOM 114 CG2 THR A 12 2.647 -8.424 -2.649 1.00 0.00 C ATOM 0 H THR A 12 4.831 -6.491 -1.350 1.00 0.00 H new ATOM 0 HA THR A 12 2.949 -4.997 -2.905 1.00 0.00 H new ATOM 0 HB THR A 12 2.880 -7.000 -4.210 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.595 -7.474 -3.897 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.141 -9.160 -3.275 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.715 -8.641 -2.625 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.245 -8.470 -1.637 1.00 0.00 H new ATOM 122 N CYS A 13 1.308 -5.533 -0.912 1.00 0.00 N ATOM 123 CA CYS A 13 0.636 -5.351 0.342 1.00 0.00 C ATOM 124 C CYS A 13 0.068 -6.667 0.824 1.00 0.00 C ATOM 125 O CYS A 13 -0.253 -7.547 0.025 1.00 0.00 O ATOM 126 CB CYS A 13 -0.472 -4.329 0.201 1.00 0.00 C ATOM 127 SG CYS A 13 0.094 -2.711 -0.412 1.00 0.00 S ATOM 0 H CYS A 13 0.712 -5.405 -1.730 1.00 0.00 H new ATOM 0 HA CYS A 13 1.357 -4.988 1.074 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.230 -4.720 -0.478 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.953 -4.192 1.170 1.00 0.00 H new ATOM 132 N ASN A 14 -0.027 -6.819 2.120 1.00 0.00 N ATOM 133 CA ASN A 14 -0.600 -8.024 2.710 1.00 0.00 C ATOM 134 C ASN A 14 -2.085 -7.851 2.906 1.00 0.00 C ATOM 135 O ASN A 14 -2.804 -8.805 3.201 1.00 0.00 O ATOM 136 CB ASN A 14 0.068 -8.374 4.042 1.00 0.00 C ATOM 137 CG ASN A 14 1.552 -8.679 3.920 1.00 0.00 C ATOM 138 OD1 ASN A 14 1.972 -9.192 2.792 1.00 0.00 O flip ATOM 139 ND2 ASN A 14 2.318 -8.437 4.841 1.00 0.00 N flip ATOM 0 H ASN A 14 0.284 -6.124 2.799 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.420 -8.848 2.020 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.067 -7.544 4.735 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.437 -9.237 4.476 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.962 -8.037 5.709 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.314 -8.635 4.742 1.00 0.00 H new ATOM 146 N THR A 15 -2.536 -6.634 2.767 1.00 0.00 N ATOM 147 CA THR A 15 -3.935 -6.317 2.859 1.00 0.00 C ATOM 148 C THR A 15 -4.477 -6.174 1.412 1.00 0.00 C ATOM 149 O THR A 15 -3.969 -5.356 0.646 1.00 0.00 O ATOM 150 CB THR A 15 -4.105 -5.010 3.654 1.00 0.00 C ATOM 151 OG1 THR A 15 -3.289 -5.091 4.843 1.00 0.00 O ATOM 152 CG2 THR A 15 -5.548 -4.830 4.075 1.00 0.00 C ATOM 0 H THR A 15 -1.938 -5.828 2.585 1.00 0.00 H new ATOM 0 HA THR A 15 -4.491 -7.097 3.379 1.00 0.00 H new ATOM 0 HB THR A 15 -3.808 -4.169 3.028 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.384 -4.265 5.362 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.650 -3.901 4.636 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.183 -4.791 3.190 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.851 -5.668 4.703 1.00 0.00 H new ATOM 160 N PRO A 16 -5.514 -6.957 1.029 1.00 0.00 N ATOM 161 CA PRO A 16 -5.964 -7.079 -0.380 1.00 0.00 C ATOM 162 C PRO A 16 -6.806 -5.937 -0.907 1.00 0.00 C ATOM 163 O PRO A 16 -7.190 -5.910 -2.076 1.00 0.00 O ATOM 164 CB PRO A 16 -6.731 -8.376 -0.382 1.00 0.00 C ATOM 165 CG PRO A 16 -7.329 -8.445 0.982 1.00 0.00 C ATOM 166 CD PRO A 16 -6.333 -7.805 1.920 1.00 0.00 C ATOM 0 HA PRO A 16 -5.108 -7.052 -1.054 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.499 -8.384 -1.155 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.077 -9.226 -0.574 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.284 -7.921 1.014 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.523 -9.479 1.269 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.829 -7.215 2.691 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.726 -8.552 2.432 1.00 0.00 H new ATOM 174 N GLY A 17 -7.056 -5.030 -0.068 1.00 0.00 N ATOM 175 CA GLY A 17 -7.825 -3.837 -0.426 1.00 0.00 C ATOM 176 C GLY A 17 -6.900 -2.667 -0.617 1.00 0.00 C ATOM 177 O GLY A 17 -7.303 -1.547 -0.964 1.00 0.00 O ATOM 0 H GLY A 17 -6.749 -5.055 0.904 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.389 -4.019 -1.341 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.551 -3.614 0.356 1.00 0.00 H new ATOM 181 N CYS A 18 -5.658 -2.952 -0.431 1.00 0.00 N ATOM 182 CA CYS A 18 -4.636 -1.993 -0.466 1.00 0.00 C ATOM 183 C CYS A 18 -3.685 -2.334 -1.567 1.00 0.00 C ATOM 184 O CYS A 18 -3.314 -3.503 -1.734 1.00 0.00 O ATOM 185 CB CYS A 18 -3.961 -2.003 0.886 1.00 0.00 C ATOM 186 SG CYS A 18 -5.176 -1.776 2.226 1.00 0.00 S ATOM 0 H CYS A 18 -5.325 -3.898 -0.244 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.021 -0.993 -0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.433 -2.946 1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.214 -1.210 0.929 1.00 0.00 H new ATOM 191 N THR A 19 -3.315 -1.356 -2.346 1.00 0.00 N ATOM 192 CA THR A 19 -2.430 -1.618 -3.433 1.00 0.00 C ATOM 193 C THR A 19 -1.104 -1.017 -3.152 1.00 0.00 C ATOM 194 O THR A 19 -0.969 -0.166 -2.279 1.00 0.00 O ATOM 195 CB THR A 19 -2.977 -1.152 -4.799 1.00 0.00 C ATOM 196 OG1 THR A 19 -2.194 -1.690 -5.882 1.00 0.00 O ATOM 197 CG2 THR A 19 -3.031 0.348 -4.931 1.00 0.00 C ATOM 0 H THR A 19 -3.611 -0.385 -2.247 1.00 0.00 H new ATOM 0 HA THR A 19 -2.332 -2.701 -3.514 1.00 0.00 H new ATOM 0 HB THR A 19 -3.998 -1.531 -4.853 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.562 -1.382 -6.736 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.424 0.613 -5.913 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.680 0.758 -4.157 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.028 0.759 -4.819 1.00 0.00 H new ATOM 205 N CYS A 20 -0.160 -1.437 -3.867 1.00 0.00 N ATOM 206 CA CYS A 20 1.153 -1.050 -3.644 1.00 0.00 C ATOM 207 C CYS A 20 1.515 0.149 -4.481 1.00 0.00 C ATOM 208 O CYS A 20 1.301 0.183 -5.700 1.00 0.00 O ATOM 209 CB CYS A 20 2.049 -2.209 -3.942 1.00 0.00 C ATOM 210 SG CYS A 20 3.813 -1.925 -3.540 1.00 0.00 S ATOM 0 H CYS A 20 -0.282 -2.080 -4.649 1.00 0.00 H new ATOM 0 HA CYS A 20 1.275 -0.756 -2.602 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.697 -3.077 -3.385 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.965 -2.454 -5.001 1.00 0.00 H new ATOM 215 N SER A 21 1.969 1.138 -3.809 1.00 0.00 N ATOM 216 CA SER A 21 2.499 2.310 -4.353 1.00 0.00 C ATOM 217 C SER A 21 3.841 2.480 -3.660 1.00 0.00 C ATOM 218 O SER A 21 4.066 3.458 -2.932 1.00 0.00 O ATOM 219 CB SER A 21 1.549 3.442 -4.017 1.00 0.00 C ATOM 220 OG SER A 21 0.246 3.157 -4.528 1.00 0.00 O ATOM 0 H SER A 21 1.976 1.141 -2.789 1.00 0.00 H new ATOM 0 HA SER A 21 2.624 2.290 -5.436 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.502 3.580 -2.937 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.919 4.375 -4.442 1.00 0.00 H new ATOM 0 HG SER A 21 -0.246 3.995 -4.656 1.00 0.00 H new ATOM 226 N TRP A 22 4.685 1.451 -3.862 1.00 0.00 N ATOM 227 CA TRP A 22 5.965 1.241 -3.223 1.00 0.00 C ATOM 228 C TRP A 22 6.684 2.540 -2.881 1.00 0.00 C ATOM 229 O TRP A 22 6.844 3.435 -3.734 1.00 0.00 O ATOM 230 CB TRP A 22 6.854 0.321 -4.083 1.00 0.00 C ATOM 231 CG TRP A 22 8.073 -0.226 -3.370 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.167 -1.437 -2.758 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.350 0.412 -3.176 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.412 -1.595 -2.199 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.153 -0.476 -2.438 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.887 1.644 -3.550 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.456 -0.171 -2.069 1.00 0.00 C ATOM 238 CZ3 TRP A 22 11.179 1.946 -3.181 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.949 1.042 -2.448 1.00 0.00 C ATOM 0 H TRP A 22 4.462 0.705 -4.521 1.00 0.00 H new ATOM 0 HA TRP A 22 5.764 0.749 -2.271 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.252 -0.515 -4.438 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.182 0.874 -4.963 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.375 -2.170 -2.717 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.731 -2.418 -1.687 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.299 2.349 -4.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 12.056 -0.868 -1.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.603 2.898 -3.464 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.959 1.310 -2.175 1.00 0.00 H new ATOM 250 N PRO A 23 7.161 2.629 -1.645 1.00 0.00 N ATOM 251 CA PRO A 23 7.071 1.534 -0.678 1.00 0.00 C ATOM 252 C PRO A 23 5.794 1.518 0.177 1.00 0.00 C ATOM 253 O PRO A 23 5.674 0.692 1.076 1.00 0.00 O ATOM 254 CB PRO A 23 8.307 1.761 0.213 1.00 0.00 C ATOM 255 CG PRO A 23 8.980 2.981 -0.341 1.00 0.00 C ATOM 256 CD PRO A 23 7.916 3.729 -1.091 1.00 0.00 C ATOM 0 HA PRO A 23 7.035 0.574 -1.192 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.019 1.910 1.254 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.973 0.899 0.187 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.399 3.593 0.458 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.804 2.708 -1.000 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.312 4.358 -0.437 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.331 4.377 -1.863 1.00 0.00 H new ATOM 264 N VAL A 24 4.842 2.378 -0.102 1.00 0.00 N ATOM 265 CA VAL A 24 3.656 2.447 0.736 1.00 0.00 C ATOM 266 C VAL A 24 2.417 1.874 0.057 1.00 0.00 C ATOM 267 O VAL A 24 2.317 1.856 -1.155 1.00 0.00 O ATOM 268 CB VAL A 24 3.362 3.881 1.243 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.463 4.375 2.166 1.00 0.00 C ATOM 270 CG2 VAL A 24 3.173 4.849 0.082 1.00 0.00 C ATOM 0 H VAL A 24 4.858 3.030 -0.886 1.00 0.00 H new ATOM 0 HA VAL A 24 3.888 1.823 1.599 1.00 0.00 H new ATOM 0 HB VAL A 24 2.432 3.840 1.810 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.228 5.384 2.505 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.541 3.711 3.027 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.411 4.385 1.629 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.968 5.847 0.470 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.080 4.874 -0.522 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.336 4.520 -0.533 1.00 0.00 H new ATOM 280 N CYS A 25 1.497 1.381 0.833 1.00 0.00 N ATOM 281 CA CYS A 25 0.279 0.909 0.323 1.00 0.00 C ATOM 282 C CYS A 25 -0.747 2.026 0.244 1.00 0.00 C ATOM 283 O CYS A 25 -0.713 2.984 1.014 1.00 0.00 O ATOM 284 CB CYS A 25 -0.259 -0.190 1.203 1.00 0.00 C ATOM 285 SG CYS A 25 0.717 -1.721 1.245 1.00 0.00 S ATOM 0 H CYS A 25 1.589 1.302 1.846 1.00 0.00 H new ATOM 0 HA CYS A 25 0.463 0.525 -0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.342 0.193 2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.268 -0.434 0.871 1.00 0.00 H new ATOM 290 N THR A 26 -1.603 1.904 -0.706 1.00 0.00 N ATOM 291 CA THR A 26 -2.727 2.752 -0.900 1.00 0.00 C ATOM 292 C THR A 26 -3.957 1.873 -0.958 1.00 0.00 C ATOM 293 O THR A 26 -3.986 0.831 -0.335 1.00 0.00 O ATOM 294 CB THR A 26 -2.562 3.566 -2.187 1.00 0.00 C ATOM 295 OG1 THR A 26 -2.157 2.710 -3.257 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.563 4.697 -2.005 1.00 0.00 C ATOM 0 H THR A 26 -1.535 1.168 -1.409 1.00 0.00 H new ATOM 0 HA THR A 26 -2.821 3.465 -0.081 1.00 0.00 H new ATOM 0 HB THR A 26 -3.526 4.013 -2.431 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.225 2.899 -3.492 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.470 5.254 -2.937 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.909 5.365 -1.216 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.592 4.284 -1.731 1.00 0.00 H new ATOM 304 N ARG A 27 -4.908 2.248 -1.721 1.00 0.00 N ATOM 305 CA ARG A 27 -6.120 1.604 -1.838 1.00 0.00 C ATOM 306 C ARG A 27 -6.302 1.280 -3.295 1.00 0.00 C ATOM 307 O ARG A 27 -5.830 2.015 -4.148 1.00 0.00 O ATOM 308 CB ARG A 27 -7.231 2.514 -1.351 1.00 0.00 C ATOM 309 CG ARG A 27 -7.267 3.878 -2.028 1.00 0.00 C ATOM 310 CD ARG A 27 -8.429 4.728 -1.557 1.00 0.00 C ATOM 311 NE ARG A 27 -8.388 5.003 -0.117 1.00 0.00 N ATOM 312 CZ ARG A 27 -8.378 6.223 0.421 1.00 0.00 C ATOM 313 NH1 ARG A 27 -8.314 7.302 -0.353 1.00 0.00 N ATOM 314 NH2 ARG A 27 -8.420 6.362 1.733 1.00 0.00 N ATOM 0 H ARG A 27 -4.838 3.074 -2.315 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.148 0.695 -1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.188 2.017 -1.511 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.122 2.658 -0.276 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.333 4.403 -1.830 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.334 3.743 -3.108 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.427 5.672 -2.102 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.364 4.222 -1.799 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.366 4.205 0.518 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.272 7.200 -1.367 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.307 8.231 0.067 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.460 5.538 2.332 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.412 7.294 2.148 1.00 0.00 H new ATOM 328 N ASN A 28 -6.945 0.218 -3.570 1.00 0.00 N ATOM 329 CA ASN A 28 -7.144 -0.228 -4.957 1.00 0.00 C ATOM 330 C ASN A 28 -8.317 0.462 -5.664 1.00 0.00 C ATOM 331 O ASN A 28 -9.347 -0.142 -5.956 1.00 0.00 O ATOM 332 CB ASN A 28 -7.222 -1.761 -5.077 1.00 0.00 C ATOM 333 CG ASN A 28 -8.246 -2.428 -4.162 1.00 0.00 C ATOM 334 OD1 ASN A 28 -9.267 -1.853 -3.794 1.00 0.00 O ATOM 335 ND2 ASN A 28 -7.977 -3.634 -3.791 1.00 0.00 N ATOM 0 H ASN A 28 -7.363 -0.392 -2.868 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.248 0.091 -5.489 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.458 -2.018 -6.110 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.238 -2.178 -4.861 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.620 -4.134 -3.177 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.122 -4.087 -4.112 1.00 0.00 H new ATOM 342 N GLY A 29 -8.163 1.746 -5.906 1.00 0.00 N ATOM 343 CA GLY A 29 -9.197 2.519 -6.578 1.00 0.00 C ATOM 344 C GLY A 29 -10.451 2.653 -5.751 1.00 0.00 C ATOM 345 O GLY A 29 -11.535 2.873 -6.285 1.00 0.00 O ATOM 0 H GLY A 29 -7.333 2.281 -5.649 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -8.811 3.512 -6.809 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.442 2.043 -7.528 1.00 0.00 H new ATOM 349 N LEU A 30 -10.301 2.499 -4.456 1.00 0.00 N ATOM 350 CA LEU A 30 -11.409 2.612 -3.536 1.00 0.00 C ATOM 351 C LEU A 30 -11.771 4.062 -3.311 1.00 0.00 C ATOM 352 O LEU A 30 -10.926 4.943 -3.508 1.00 0.00 O ATOM 353 CB LEU A 30 -11.094 1.910 -2.209 1.00 0.00 C ATOM 354 CG LEU A 30 -11.176 0.397 -2.232 1.00 0.00 C ATOM 355 CD1 LEU A 30 -10.520 -0.193 -0.997 1.00 0.00 C ATOM 356 CD2 LEU A 30 -12.627 -0.055 -2.299 1.00 0.00 C ATOM 0 H LEU A 30 -9.407 2.292 -4.010 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.271 2.114 -3.980 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.090 2.197 -1.897 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.782 2.282 -1.450 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.648 0.044 -3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.589 -1.280 -1.032 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.471 0.103 -0.965 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -11.027 0.174 -0.105 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -12.668 -1.144 -2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -13.164 0.316 -1.426 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -13.089 0.339 -3.204 1.00 0.00 H new ATOM 368 N PRO A 31 -13.029 4.325 -2.925 1.00 0.00 N ATOM 369 CA PRO A 31 -13.532 5.678 -2.664 1.00 0.00 C ATOM 370 C PRO A 31 -12.636 6.461 -1.739 1.00 0.00 C ATOM 371 O PRO A 31 -12.113 5.925 -0.742 1.00 0.00 O ATOM 372 CB PRO A 31 -14.892 5.438 -2.018 1.00 0.00 C ATOM 373 CG PRO A 31 -15.331 4.132 -2.572 1.00 0.00 C ATOM 374 CD PRO A 31 -14.082 3.310 -2.738 1.00 0.00 C ATOM 0 HA PRO A 31 -13.580 6.273 -3.576 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -14.817 5.405 -0.931 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -15.596 6.233 -2.265 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -16.035 3.640 -1.901 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -15.840 4.265 -3.527 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -13.891 2.688 -1.863 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -14.152 2.641 -3.595 1.00 0.00 H new ATOM 382 N VAL A 32 -12.441 7.705 -2.080 1.00 0.00 N ATOM 383 CA VAL A 32 -11.611 8.586 -1.325 1.00 0.00 C ATOM 384 C VAL A 32 -12.236 8.814 0.032 1.00 0.00 C ATOM 385 O VAL A 32 -13.385 9.240 0.133 1.00 0.00 O ATOM 386 CB VAL A 32 -11.410 9.946 -2.037 1.00 0.00 C ATOM 387 CG1 VAL A 32 -10.438 10.833 -1.274 1.00 0.00 C ATOM 388 CG2 VAL A 32 -10.952 9.757 -3.474 1.00 0.00 C ATOM 0 H VAL A 32 -12.863 8.136 -2.903 1.00 0.00 H new ATOM 0 HA VAL A 32 -10.631 8.120 -1.222 1.00 0.00 H new ATOM 0 HB VAL A 32 -12.378 10.447 -2.056 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.319 11.780 -1.801 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -10.826 11.021 -0.273 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -9.471 10.335 -1.201 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.820 10.731 -3.945 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.005 9.217 -3.486 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -11.702 9.187 -4.023 1.00 0.00 H new ATOM 398 N THR A 33 -11.484 8.472 1.028 1.00 0.00 N ATOM 399 CA THR A 33 -11.845 8.605 2.427 1.00 0.00 C ATOM 400 C THR A 33 -12.840 7.510 2.865 1.00 0.00 C ATOM 401 O THR A 33 -14.044 7.564 2.560 1.00 0.00 O ATOM 402 CB THR A 33 -12.369 10.029 2.753 1.00 0.00 C ATOM 403 OG1 THR A 33 -11.407 10.992 2.276 1.00 0.00 O ATOM 404 CG2 THR A 33 -12.552 10.216 4.253 1.00 0.00 C ATOM 0 H THR A 33 -10.555 8.072 0.896 1.00 0.00 H new ATOM 0 HA THR A 33 -10.935 8.461 3.010 1.00 0.00 H new ATOM 0 HB THR A 33 -13.335 10.168 2.268 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.725 11.898 2.473 1.00 0.00 H new ATOM 0 HG21 THR A 33 -12.920 11.223 4.452 1.00 0.00 H new ATOM 0 HG22 THR A 33 -13.271 9.487 4.626 1.00 0.00 H new ATOM 0 HG23 THR A 33 -11.596 10.073 4.757 1.00 0.00 H new TER 412 THR A 33