USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 186 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 4 GLN : amide:sc= 0.676 K(o=1.3,f=-3.5!) USER MOD Set 1.2: A 12 THR OG1 : rot 71:sc= 0.606 USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.21 (180deg=0) USER MOD Single : A 13 SER OG : rot 35:sc= 0.27 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.332 X(o=-0.33,f=-0.46) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.927 K(o=-0.93,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.126 0.865 -0.610 1.00 25.00 N ATOM 2 CA GLY A 1 1.865 0.289 -1.694 1.00 25.00 C ATOM 3 C GLY A 1 3.360 0.440 -1.436 1.00 25.00 C ATOM 4 O GLY A 1 3.727 0.997 -0.408 1.00 25.00 O ATOM 0 H1 GLY A 1 0.508 0.142 -0.188 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.787 1.219 0.111 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.546 1.652 -0.965 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.610 -0.765 -1.801 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.597 0.779 -2.630 1.00 25.00 H new ATOM 10 N CYS A 2 4.208 -0.021 -2.341 1.00 25.00 N ATOM 11 CA CYS A 2 5.670 0.041 -2.189 1.00 25.00 C ATOM 12 C CYS A 2 6.226 1.460 -2.251 1.00 25.00 C ATOM 13 O CYS A 2 5.541 2.329 -2.779 1.00 25.00 O ATOM 14 CB CYS A 2 6.307 -0.806 -3.279 1.00 25.00 C ATOM 15 SG CYS A 2 5.701 -0.459 -4.954 1.00 25.00 S ATOM 0 H CYS A 2 3.907 -0.455 -3.214 1.00 25.00 H new ATOM 0 HA CYS A 2 5.912 -0.340 -1.197 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.386 -0.652 -3.258 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.131 -1.858 -3.053 1.00 25.00 H new ATOM 20 N PRO A 3 7.408 1.720 -1.681 1.00 25.00 N ATOM 21 CA PRO A 3 7.916 3.108 -1.623 1.00 25.00 C ATOM 22 C PRO A 3 8.502 3.610 -2.949 1.00 25.00 C ATOM 23 O PRO A 3 9.689 3.779 -3.106 1.00 25.00 O ATOM 24 CB PRO A 3 8.980 3.047 -0.529 1.00 25.00 C ATOM 25 CG PRO A 3 9.540 1.676 -0.692 1.00 25.00 C ATOM 26 CD PRO A 3 8.309 0.812 -0.961 1.00 25.00 C ATOM 0 HA PRO A 3 7.114 3.818 -1.419 1.00 25.00 H new ATOM 0 HB2 PRO A 3 9.743 3.814 -0.663 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.551 3.194 0.462 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.250 1.629 -1.517 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.070 1.351 0.203 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.557 -0.066 -1.558 1.00 25.00 H new ATOM 0 HD3 PRO A 3 7.861 0.452 -0.035 1.00 25.00 H new ATOM 34 N GLN A 4 7.630 3.805 -3.907 1.00 25.00 N ATOM 35 CA GLN A 4 7.954 4.407 -5.180 1.00 25.00 C ATOM 36 C GLN A 4 7.061 5.603 -5.403 1.00 25.00 C ATOM 37 O GLN A 4 6.996 6.161 -6.489 1.00 25.00 O ATOM 38 CB GLN A 4 7.717 3.352 -6.255 1.00 25.00 C ATOM 39 CG GLN A 4 8.832 2.238 -6.311 1.00 25.00 C ATOM 40 CD GLN A 4 10.037 2.661 -7.007 1.00 25.00 C ATOM 41 OE1 GLN A 4 9.994 3.634 -7.783 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.138 1.979 -6.791 1.00 25.00 N ATOM 0 H GLN A 4 6.648 3.543 -3.822 1.00 25.00 H new ATOM 0 HA GLN A 4 8.990 4.744 -5.210 1.00 25.00 H new ATOM 0 HB2 GLN A 4 6.751 2.878 -6.079 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.658 3.843 -7.226 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.093 1.944 -5.294 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.428 1.354 -6.804 1.00 25.00 H new ATOM 0 HE21 GLN A 4 11.130 1.188 -6.147 1.00 25.00 H new ATOM 0 HE22 GLN A 4 12.001 2.240 -7.267 1.00 25.00 H new ATOM 51 N GLY A 5 6.369 6.040 -4.361 1.00 25.00 N ATOM 52 CA GLY A 5 5.534 7.224 -4.489 1.00 25.00 C ATOM 53 C GLY A 5 5.280 7.935 -3.197 1.00 25.00 C ATOM 54 O GLY A 5 4.143 8.228 -2.845 1.00 25.00 O ATOM 0 H GLY A 5 6.368 5.605 -3.439 1.00 25.00 H new ATOM 0 HA2 GLY A 5 6.008 7.916 -5.185 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.578 6.936 -4.927 1.00 25.00 H new ATOM 58 N ARG A 6 6.344 8.224 -2.487 1.00 25.00 N ATOM 59 CA ARG A 6 6.242 8.967 -1.242 1.00 25.00 C ATOM 60 C ARG A 6 6.901 10.326 -1.473 1.00 25.00 C ATOM 61 O ARG A 6 7.451 10.557 -2.543 1.00 25.00 O ATOM 62 CB ARG A 6 6.896 8.212 -0.087 1.00 25.00 C ATOM 63 CG ARG A 6 6.337 6.814 0.142 1.00 25.00 C ATOM 64 CD ARG A 6 4.832 6.828 0.525 1.00 25.00 C ATOM 65 NE ARG A 6 4.402 5.459 0.972 1.00 25.00 N ATOM 66 CZ ARG A 6 3.236 5.143 1.506 1.00 25.00 C ATOM 67 NH1 ARG A 6 2.291 6.041 1.699 1.00 25.00 N ATOM 68 NH2 ARG A 6 3.010 3.889 1.813 1.00 25.00 N ATOM 0 H ARG A 6 7.294 7.958 -2.746 1.00 25.00 H new ATOM 0 HA ARG A 6 5.197 9.098 -0.960 1.00 25.00 H new ATOM 0 HB2 ARG A 6 7.967 8.136 -0.277 1.00 25.00 H new ATOM 0 HB3 ARG A 6 6.775 8.794 0.827 1.00 25.00 H new ATOM 0 HG2 ARG A 6 6.473 6.220 -0.762 1.00 25.00 H new ATOM 0 HG3 ARG A 6 6.905 6.325 0.933 1.00 25.00 H new ATOM 0 HD2 ARG A 6 4.658 7.551 1.322 1.00 25.00 H new ATOM 0 HD3 ARG A 6 4.234 7.145 -0.329 1.00 25.00 H new ATOM 0 HE ARG A 6 5.075 4.702 0.852 1.00 25.00 H new ATOM 0 HH11 ARG A 6 2.449 7.013 1.433 1.00 25.00 H new ATOM 0 HH12 ARG A 6 1.401 5.764 2.114 1.00 25.00 H new ATOM 0 HH21 ARG A 6 3.726 3.184 1.638 1.00 25.00 H new ATOM 0 HH22 ARG A 6 2.118 3.618 2.227 1.00 25.00 H new ATOM 82 N GLY A 7 6.831 11.180 -0.434 1.00 25.00 N ATOM 83 CA GLY A 7 7.401 12.510 -0.561 1.00 25.00 C ATOM 84 C GLY A 7 8.821 12.527 -1.061 1.00 25.00 C ATOM 85 O GLY A 7 9.102 13.178 -2.038 1.00 25.00 O ATOM 0 H GLY A 7 6.399 10.973 0.467 1.00 25.00 H new ATOM 0 HA2 GLY A 7 6.781 13.095 -1.240 1.00 25.00 H new ATOM 0 HA3 GLY A 7 7.364 13.004 0.410 1.00 25.00 H new ATOM 89 N ASP A 8 9.727 11.854 -0.369 1.00 25.00 N ATOM 90 CA ASP A 8 11.157 11.856 -0.774 1.00 25.00 C ATOM 91 C ASP A 8 11.512 10.547 -1.534 1.00 25.00 C ATOM 92 O ASP A 8 12.684 10.271 -1.789 1.00 25.00 O ATOM 93 CB ASP A 8 12.026 12.054 0.458 1.00 25.00 C ATOM 94 CG ASP A 8 13.356 12.752 0.131 1.00 25.00 C ATOM 95 OD1 ASP A 8 13.305 13.979 -0.061 1.00 25.00 O ATOM 96 OD2 ASP A 8 14.405 12.099 0.172 1.00 25.00 O ATOM 0 H ASP A 8 9.521 11.303 0.464 1.00 25.00 H new ATOM 0 HA ASP A 8 11.345 12.681 -1.461 1.00 25.00 H new ATOM 0 HB2 ASP A 8 11.480 12.645 1.193 1.00 25.00 H new ATOM 0 HB3 ASP A 8 12.230 11.086 0.915 1.00 25.00 H new ATOM 101 N TRP A 9 10.502 9.797 -1.922 1.00 25.00 N ATOM 102 CA TRP A 9 10.735 8.570 -2.713 1.00 25.00 C ATOM 103 C TRP A 9 10.085 8.786 -4.037 1.00 25.00 C ATOM 104 O TRP A 9 8.946 8.371 -4.257 1.00 25.00 O ATOM 105 CB TRP A 9 10.163 7.306 -2.070 1.00 25.00 C ATOM 106 CG TRP A 9 10.944 6.789 -0.940 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.746 5.689 -0.911 1.00 25.00 C ATOM 108 CD2 TRP A 9 11.019 7.357 0.380 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.330 5.533 0.315 1.00 25.00 N ATOM 110 CE2 TRP A 9 11.922 6.558 1.133 1.00 25.00 C ATOM 111 CE3 TRP A 9 10.433 8.480 1.000 1.00 25.00 C ATOM 112 CZ2 TRP A 9 12.257 6.863 2.484 1.00 25.00 C ATOM 113 CZ3 TRP A 9 10.741 8.780 2.341 1.00 25.00 C ATOM 114 CH2 TRP A 9 11.644 7.970 3.074 1.00 25.00 C ATOM 0 H TRP A 9 9.523 9.996 -1.716 1.00 25.00 H new ATOM 0 HA TRP A 9 11.810 8.405 -2.788 1.00 25.00 H new ATOM 0 HB2 TRP A 9 9.149 7.515 -1.729 1.00 25.00 H new ATOM 0 HB3 TRP A 9 10.090 6.528 -2.830 1.00 25.00 H new ATOM 0 HD1 TRP A 9 11.901 5.025 -1.749 1.00 25.00 H new ATOM 0 HE1 TRP A 9 12.964 4.779 0.579 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.750 9.108 0.448 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 12.962 6.257 3.034 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 10.284 9.636 2.816 1.00 25.00 H new ATOM 0 HH2 TRP A 9 11.861 8.213 4.104 1.00 25.00 H new ATOM 125 N ALA A 10 10.798 9.533 -4.865 1.00 25.00 N ATOM 126 CA ALA A 10 10.354 9.833 -6.221 1.00 25.00 C ATOM 127 C ALA A 10 10.372 8.478 -6.988 1.00 25.00 C ATOM 128 O ALA A 10 11.139 7.554 -6.664 1.00 25.00 O ATOM 129 CB ALA A 10 11.350 10.833 -6.868 1.00 25.00 C ATOM 0 H ALA A 10 11.697 9.948 -4.620 1.00 25.00 H new ATOM 0 HA ALA A 10 9.361 10.281 -6.243 1.00 25.00 H new ATOM 0 HB1 ALA A 10 11.026 11.064 -7.883 1.00 25.00 H new ATOM 0 HB2 ALA A 10 11.379 11.750 -6.279 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.345 10.389 -6.897 1.00 25.00 H new ATOM 135 N PRO A 11 9.492 8.349 -7.989 1.00 25.00 N ATOM 136 CA PRO A 11 9.463 7.027 -8.648 1.00 25.00 C ATOM 137 C PRO A 11 10.633 6.716 -9.532 1.00 25.00 C ATOM 138 O PRO A 11 11.466 7.548 -9.832 1.00 25.00 O ATOM 139 CB PRO A 11 8.186 7.118 -9.460 1.00 25.00 C ATOM 140 CG PRO A 11 7.939 8.554 -9.714 1.00 25.00 C ATOM 141 CD PRO A 11 8.478 9.283 -8.527 1.00 25.00 C ATOM 0 HA PRO A 11 9.509 6.221 -7.916 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.285 6.572 -10.398 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.352 6.673 -8.918 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.434 8.879 -10.629 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.874 8.750 -9.841 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.920 10.239 -8.808 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.698 9.495 -7.796 1.00 25.00 H new ATOM 149 N THR A 12 10.766 5.451 -9.905 1.00 25.00 N ATOM 150 CA THR A 12 11.874 5.005 -10.763 1.00 25.00 C ATOM 151 C THR A 12 11.414 4.858 -12.236 1.00 25.00 C ATOM 152 O THR A 12 10.362 4.210 -12.486 1.00 25.00 O ATOM 153 CB THR A 12 12.371 3.643 -10.287 1.00 25.00 C ATOM 154 OG1 THR A 12 12.665 3.764 -8.895 1.00 25.00 O ATOM 155 CG2 THR A 12 13.647 3.162 -11.008 1.00 25.00 C ATOM 0 H THR A 12 10.123 4.708 -9.631 1.00 25.00 H new ATOM 0 HA THR A 12 12.665 5.752 -10.703 1.00 25.00 H new ATOM 0 HB THR A 12 11.593 2.911 -10.502 1.00 25.00 H new ATOM 0 HG1 THR A 12 11.829 3.849 -8.390 1.00 25.00 H new ATOM 0 HG21 THR A 12 13.940 2.188 -10.617 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.452 3.080 -12.077 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.452 3.878 -10.840 1.00 25.00 H new ATOM 163 N SER A 13 12.104 5.476 -13.167 1.00 25.00 N ATOM 164 CA SER A 13 11.726 5.410 -14.571 1.00 25.00 C ATOM 165 C SER A 13 11.919 3.962 -14.998 1.00 25.00 C ATOM 166 O SER A 13 13.001 3.352 -14.779 1.00 25.00 O ATOM 167 CB SER A 13 12.684 6.286 -15.402 1.00 25.00 C ATOM 168 OG SER A 13 14.061 6.031 -15.057 1.00 25.00 O ATOM 0 H SER A 13 12.937 6.035 -12.981 1.00 25.00 H new ATOM 0 HA SER A 13 10.702 5.753 -14.718 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.531 6.090 -16.463 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.454 7.338 -15.236 1.00 25.00 H new ATOM 0 HG SER A 13 14.172 5.083 -14.835 1.00 25.00 H new ATOM 174 N CYS A 14 10.923 3.443 -15.668 1.00 25.00 N ATOM 175 CA CYS A 14 10.938 2.049 -16.085 1.00 25.00 C ATOM 176 C CYS A 14 10.328 1.885 -17.504 1.00 25.00 C ATOM 177 O CYS A 14 9.665 2.772 -18.039 1.00 25.00 O ATOM 178 CB CYS A 14 10.027 1.236 -15.156 1.00 25.00 C ATOM 179 SG CYS A 14 8.351 1.957 -15.030 1.00 25.00 S ATOM 0 H CYS A 14 10.086 3.959 -15.941 1.00 25.00 H new ATOM 0 HA CYS A 14 11.975 1.714 -16.063 1.00 25.00 H new ATOM 0 HB2 CYS A 14 9.954 0.213 -15.525 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.475 1.185 -14.163 1.00 25.00 H new ATOM 184 N SER A 15 10.498 0.676 -18.032 1.00 25.00 N ATOM 185 CA SER A 15 9.916 0.275 -19.327 1.00 25.00 C ATOM 186 C SER A 15 9.165 -1.050 -19.119 1.00 25.00 C ATOM 187 O SER A 15 8.396 -1.434 -19.946 1.00 25.00 O ATOM 188 CB SER A 15 11.067 0.090 -20.393 1.00 25.00 C ATOM 189 OG SER A 15 11.912 1.200 -20.476 1.00 25.00 O ATOM 0 H SER A 15 11.042 -0.060 -17.581 1.00 25.00 H new ATOM 0 HA SER A 15 9.230 1.039 -19.693 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.656 -0.791 -20.136 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.624 -0.097 -21.371 1.00 25.00 H new ATOM 0 HG SER A 15 12.606 1.033 -21.147 1.00 25.00 H new ATOM 195 N GLN A 16 9.401 -1.713 -18.016 1.00 25.00 N ATOM 196 CA GLN A 16 8.722 -2.967 -17.685 1.00 25.00 C ATOM 197 C GLN A 16 8.620 -3.107 -16.189 1.00 25.00 C ATOM 198 O GLN A 16 9.379 -2.433 -15.442 1.00 25.00 O ATOM 199 CB GLN A 16 9.486 -4.169 -18.266 1.00 25.00 C ATOM 200 CG GLN A 16 10.849 -4.420 -17.694 1.00 25.00 C ATOM 201 CD GLN A 16 11.515 -5.634 -18.326 1.00 25.00 C ATOM 202 OE1 GLN A 16 10.900 -6.727 -18.480 1.00 25.00 O ATOM 203 NE2 GLN A 16 12.796 -5.459 -18.728 1.00 25.00 N ATOM 0 H GLN A 16 10.071 -1.407 -17.310 1.00 25.00 H new ATOM 0 HA GLN A 16 7.723 -2.947 -18.121 1.00 25.00 H new ATOM 0 HB2 GLN A 16 8.882 -5.064 -18.119 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.586 -4.025 -19.342 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.475 -3.541 -17.848 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.769 -4.569 -16.617 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.257 -4.560 -18.585 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.300 -6.226 -19.174 1.00 25.00 H new ATOM 212 N ASP A 17 7.753 -4.015 -15.753 1.00 25.00 N ATOM 213 CA ASP A 17 7.574 -4.318 -14.319 1.00 25.00 C ATOM 214 C ASP A 17 8.831 -4.848 -13.657 1.00 25.00 C ATOM 215 O ASP A 17 9.004 -4.690 -12.450 1.00 25.00 O ATOM 216 CB ASP A 17 6.466 -5.366 -14.082 1.00 25.00 C ATOM 217 CG ASP A 17 5.062 -4.889 -14.487 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.882 -3.684 -14.798 1.00 25.00 O ATOM 219 OD2 ASP A 17 4.184 -5.741 -14.593 1.00 25.00 O ATOM 0 H ASP A 17 7.154 -4.563 -16.370 1.00 25.00 H new ATOM 0 HA ASP A 17 7.304 -3.360 -13.876 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.708 -6.269 -14.642 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.456 -5.638 -13.027 1.00 25.00 H new ATOM 224 N SER A 18 9.692 -5.550 -14.406 1.00 25.00 N ATOM 225 CA SER A 18 10.944 -6.072 -13.831 1.00 25.00 C ATOM 226 C SER A 18 11.858 -4.939 -13.349 1.00 25.00 C ATOM 227 O SER A 18 12.740 -5.186 -12.502 1.00 25.00 O ATOM 228 CB SER A 18 11.715 -6.973 -14.851 1.00 25.00 C ATOM 229 OG SER A 18 12.996 -7.402 -14.353 1.00 25.00 O ATOM 0 H SER A 18 9.551 -5.768 -15.393 1.00 25.00 H new ATOM 0 HA SER A 18 10.662 -6.682 -12.973 1.00 25.00 H new ATOM 0 HB2 SER A 18 11.110 -7.848 -15.087 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.857 -6.423 -15.781 1.00 25.00 H new ATOM 0 HG SER A 18 13.437 -7.963 -15.025 1.00 25.00 H new ATOM 235 N ASP A 19 11.703 -3.730 -13.887 1.00 25.00 N ATOM 236 CA ASP A 19 12.518 -2.598 -13.424 1.00 25.00 C ATOM 237 C ASP A 19 12.087 -2.138 -12.010 1.00 25.00 C ATOM 238 O ASP A 19 12.763 -1.324 -11.369 1.00 25.00 O ATOM 239 CB ASP A 19 12.400 -1.410 -14.368 1.00 25.00 C ATOM 240 CG ASP A 19 12.823 -1.725 -15.802 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.827 -2.454 -15.977 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.177 -1.225 -16.740 1.00 50.00 O ATOM 0 H ASP A 19 11.038 -3.507 -14.627 1.00 25.00 H new ATOM 0 HA ASP A 19 13.550 -2.947 -13.399 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.368 -1.060 -14.371 1.00 25.00 H new ATOM 0 HB3 ASP A 19 13.013 -0.592 -13.988 1.00 25.00 H new ATOM 247 N CYS A 20 10.980 -2.638 -11.503 1.00 25.00 N ATOM 248 CA CYS A 20 10.411 -2.155 -10.260 1.00 25.00 C ATOM 249 C CYS A 20 10.548 -3.126 -9.041 1.00 25.00 C ATOM 250 O CYS A 20 10.959 -4.282 -9.196 1.00 25.00 O ATOM 251 CB CYS A 20 8.932 -1.790 -10.464 1.00 25.00 C ATOM 252 SG CYS A 20 8.726 -0.690 -11.909 1.00 25.00 S ATOM 0 H CYS A 20 10.448 -3.391 -11.940 1.00 25.00 H new ATOM 0 HA CYS A 20 11.002 -1.277 -10.001 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.345 -2.698 -10.606 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.548 -1.299 -9.570 1.00 25.00 H new ATOM 257 N LEU A 21 10.219 -2.628 -7.860 1.00 25.00 N ATOM 258 CA LEU A 21 10.261 -3.462 -6.693 1.00 25.00 C ATOM 259 C LEU A 21 9.112 -4.486 -6.743 1.00 25.00 C ATOM 260 O LEU A 21 8.193 -4.400 -7.590 1.00 25.00 O ATOM 261 CB LEU A 21 10.113 -2.610 -5.467 1.00 25.00 C ATOM 262 CG LEU A 21 11.260 -1.613 -5.180 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.799 -0.588 -4.132 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.531 -2.287 -4.670 1.00 25.00 C ATOM 0 H LEU A 21 9.926 -1.665 -7.695 1.00 25.00 H new ATOM 0 HA LEU A 21 11.214 -3.990 -6.662 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.184 -2.046 -5.553 1.00 25.00 H new ATOM 0 HB3 LEU A 21 10.008 -3.268 -4.604 1.00 25.00 H new ATOM 0 HG LEU A 21 11.499 -1.134 -6.129 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.608 0.114 -3.930 1.00 25.00 H new ATOM 0 HD12 LEU A 21 9.933 -0.045 -4.510 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.529 -1.105 -3.211 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.296 -1.532 -4.488 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.315 -2.815 -3.741 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.891 -2.996 -5.415 1.00 25.00 H new ATOM 276 N ALA A 22 9.179 -5.465 -5.869 1.00 25.00 N ATOM 277 CA ALA A 22 8.151 -6.489 -5.834 1.00 25.00 C ATOM 278 C ALA A 22 6.738 -5.964 -5.550 1.00 25.00 C ATOM 279 O ALA A 22 6.538 -5.257 -4.549 1.00 25.00 O ATOM 280 CB ALA A 22 8.527 -7.563 -4.800 1.00 25.00 C ATOM 0 H ALA A 22 9.923 -5.577 -5.180 1.00 25.00 H new ATOM 0 HA ALA A 22 8.113 -6.910 -6.839 1.00 25.00 H new ATOM 0 HB1 ALA A 22 7.754 -8.331 -4.775 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.479 -8.016 -5.076 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.615 -7.105 -3.815 1.00 25.00 H new ATOM 286 N GLY A 23 5.766 -6.320 -6.393 1.00 25.00 N ATOM 287 CA GLY A 23 4.384 -5.916 -6.161 1.00 25.00 C ATOM 288 C GLY A 23 4.056 -4.567 -6.814 1.00 25.00 C ATOM 289 O GLY A 23 2.878 -4.192 -6.906 1.00 25.00 O ATOM 0 H GLY A 23 5.911 -6.881 -7.232 1.00 25.00 H new ATOM 0 HA2 GLY A 23 3.713 -6.680 -6.554 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.201 -5.852 -5.088 1.00 25.00 H new ATOM 293 N CYS A 24 5.105 -3.910 -7.344 1.00 25.00 N ATOM 294 CA CYS A 24 4.988 -2.640 -8.020 1.00 25.00 C ATOM 295 C CYS A 24 5.026 -2.955 -9.489 1.00 25.00 C ATOM 296 O CYS A 24 5.606 -3.980 -9.877 1.00 25.00 O ATOM 297 CB CYS A 24 6.169 -1.763 -7.659 1.00 25.00 C ATOM 298 SG CYS A 24 6.692 -1.923 -5.925 1.00 25.00 S ATOM 0 H CYS A 24 6.061 -4.265 -7.305 1.00 25.00 H new ATOM 0 HA CYS A 24 4.075 -2.114 -7.741 1.00 25.00 H new ATOM 0 HB2 CYS A 24 7.009 -2.014 -8.307 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.912 -0.722 -7.858 1.00 25.00 H new ATOM 303 N VAL A 25 4.462 -2.082 -10.308 1.00 25.00 N ATOM 304 CA VAL A 25 4.361 -2.254 -11.771 1.00 25.00 C ATOM 305 C VAL A 25 4.889 -1.000 -12.434 1.00 25.00 C ATOM 306 O VAL A 25 5.012 0.063 -11.806 1.00 25.00 O ATOM 307 CB VAL A 25 2.837 -2.471 -12.211 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.383 -3.859 -11.770 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.912 -1.332 -11.563 1.00 25.00 C ATOM 0 H VAL A 25 4.048 -1.210 -9.979 1.00 25.00 H new ATOM 0 HA VAL A 25 4.938 -3.128 -12.071 1.00 25.00 H new ATOM 0 HB VAL A 25 2.750 -2.399 -13.295 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.346 -4.014 -12.066 1.00 25.00 H new ATOM 0 HG12 VAL A 25 3.012 -4.614 -12.242 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.467 -3.942 -10.686 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.877 -1.487 -11.867 1.00 25.00 H new ATOM 0 HG22 VAL A 25 1.982 -1.381 -10.476 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.248 -0.353 -11.904 1.00 25.00 H new ATOM 319 N CYS A 26 5.122 -1.080 -13.735 1.00 25.00 N ATOM 320 CA CYS A 26 5.499 0.086 -14.496 1.00 25.00 C ATOM 321 C CYS A 26 4.169 0.736 -14.946 1.00 25.00 C ATOM 322 O CYS A 26 3.358 0.123 -15.665 1.00 25.00 O ATOM 323 CB CYS A 26 6.384 -0.293 -15.707 1.00 25.00 C ATOM 324 SG CYS A 26 7.268 1.100 -16.516 1.00 25.00 S ATOM 0 H CYS A 26 5.055 -1.941 -14.279 1.00 25.00 H new ATOM 0 HA CYS A 26 6.097 0.776 -13.901 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.122 -1.026 -15.379 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.757 -0.783 -16.452 1.00 25.00 H new ATOM 329 N GLY A 27 3.922 1.942 -14.445 1.00 25.00 N ATOM 330 CA GLY A 27 2.655 2.605 -14.693 1.00 25.00 C ATOM 331 C GLY A 27 2.572 3.271 -16.067 1.00 25.00 C ATOM 332 O GLY A 27 3.552 3.246 -16.822 1.00 25.00 O ATOM 0 H GLY A 27 4.577 2.472 -13.871 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.849 1.877 -14.602 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.492 3.359 -13.923 1.00 25.00 H new ATOM 336 N PRO A 28 1.454 3.916 -16.423 1.00 25.00 N ATOM 337 CA PRO A 28 1.368 4.548 -17.736 1.00 25.00 C ATOM 338 C PRO A 28 2.179 5.837 -17.824 1.00 25.00 C ATOM 339 O PRO A 28 2.485 6.388 -18.846 1.00 25.00 O ATOM 340 CB PRO A 28 -0.114 4.800 -17.893 1.00 25.00 C ATOM 341 CG PRO A 28 -0.633 4.994 -16.502 1.00 25.00 C ATOM 342 CD PRO A 28 0.200 4.085 -15.661 1.00 25.00 C ATOM 0 HA PRO A 28 1.786 3.927 -18.528 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.300 5.680 -18.508 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.606 3.959 -18.382 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.534 6.031 -16.183 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.691 4.739 -16.434 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.389 4.517 -14.678 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.297 3.129 -15.499 1.00 25.00 H new ATOM 350 N ASN A 29 2.570 6.293 -16.644 1.00 25.00 N ATOM 351 CA ASN A 29 3.436 7.461 -16.471 1.00 25.00 C ATOM 352 C ASN A 29 4.933 7.096 -16.760 1.00 25.00 C ATOM 353 O ASN A 29 5.807 7.962 -16.806 1.00 25.00 O ATOM 354 CB ASN A 29 3.291 7.969 -15.019 1.00 25.00 C ATOM 355 CG ASN A 29 3.659 6.928 -13.967 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.974 5.831 -14.277 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.517 7.240 -12.738 1.00 25.00 N ATOM 0 H ASN A 29 2.293 5.859 -15.763 1.00 25.00 H new ATOM 0 HA ASN A 29 3.138 8.237 -17.176 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.923 8.847 -14.886 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.262 8.289 -14.856 1.00 25.00 H new ATOM 0 HD21 ASN A 29 3.675 6.541 -12.013 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.245 8.189 -12.481 1.00 25.00 H new ATOM 364 N GLY A 30 5.187 5.809 -16.951 1.00 25.00 N ATOM 365 CA GLY A 30 6.517 5.362 -17.331 1.00 25.00 C ATOM 366 C GLY A 30 7.456 5.283 -16.160 1.00 25.00 C ATOM 367 O GLY A 30 8.697 5.405 -16.259 1.00 25.00 O ATOM 0 H GLY A 30 4.497 5.064 -16.850 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.446 4.382 -17.802 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.927 6.045 -18.075 1.00 25.00 H new ATOM 371 N PHE A 31 6.818 5.156 -15.025 1.00 25.00 N ATOM 372 CA PHE A 31 7.467 5.162 -13.721 1.00 25.00 C ATOM 373 C PHE A 31 6.942 3.983 -12.921 1.00 25.00 C ATOM 374 O PHE A 31 5.808 3.601 -13.106 1.00 25.00 O ATOM 375 CB PHE A 31 7.121 6.441 -12.966 1.00 25.00 C ATOM 376 CG PHE A 31 7.987 7.608 -13.257 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.348 7.596 -12.894 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.472 8.733 -13.882 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.159 8.730 -13.128 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.276 9.883 -14.086 1.00 25.00 C ATOM 381 CZ PHE A 31 9.617 9.875 -13.731 1.00 25.00 C ATOM 0 H PHE A 31 5.806 5.042 -14.971 1.00 25.00 H new ATOM 0 HA PHE A 31 8.547 5.100 -13.855 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.090 6.710 -13.195 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.166 6.235 -11.897 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.774 6.716 -12.435 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.446 8.734 -14.218 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.200 8.715 -12.841 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.841 10.771 -14.521 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.236 10.740 -13.917 1.00 25.00 H new ATOM 391 N CYS A 32 7.764 3.449 -12.034 1.00 25.00 N ATOM 392 CA CYS A 32 7.358 2.392 -11.110 1.00 25.00 C ATOM 393 C CYS A 32 6.316 2.917 -10.123 1.00 25.00 C ATOM 394 O CYS A 32 6.368 4.083 -9.729 1.00 25.00 O ATOM 395 CB CYS A 32 8.520 1.856 -10.352 1.00 25.00 C ATOM 396 SG CYS A 32 9.707 1.008 -11.417 1.00 25.00 S ATOM 0 H CYS A 32 8.738 3.735 -11.930 1.00 25.00 H new ATOM 0 HA CYS A 32 6.928 1.587 -11.706 1.00 25.00 H new ATOM 0 HB2 CYS A 32 9.021 2.674 -9.834 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.164 1.165 -9.588 1.00 25.00 H new ATOM 401 N GLY A 33 5.413 2.044 -9.708 1.00 25.00 N ATOM 402 CA GLY A 33 4.389 2.408 -8.730 1.00 25.00 C ATOM 403 C GLY A 33 3.479 1.287 -8.410 1.00 25.00 C ATOM 404 O GLY A 33 3.811 0.147 -8.800 1.00 50.00 O ATOM 405 OXT GLY A 33 2.495 1.494 -7.652 1.00 50.00 O ATOM 0 H GLY A 33 5.364 1.077 -10.030 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.872 2.750 -7.815 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.806 3.245 -9.115 1.00 25.00 H new TER 409 GLY A 33