USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 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 Single : A 11 SER OG : rot 180:sc=-0.000888 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -53:sc= 0.733 USER MOD Single : A 17 GLN : amide:sc= 0.368 K(o=0.37,f=-0.2) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= 2.32 (180deg=2.13) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -3.927 4.399 -0.884 1.00 0.00 N ATOM 43 CA CYS A 4 -4.305 3.668 0.321 1.00 0.00 C ATOM 44 C CYS A 4 -5.748 4.035 0.668 1.00 0.00 C ATOM 45 O CYS A 4 -6.273 5.046 0.204 1.00 0.00 O ATOM 46 CB CYS A 4 -3.400 3.992 1.517 1.00 0.00 C ATOM 47 SG CYS A 4 -1.630 3.802 1.225 1.00 0.00 S ATOM 0 HA CYS A 4 -4.199 2.602 0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.591 5.019 1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.684 3.349 2.350 1.00 0.00 H new ATOM 52 N VAL A 5 -6.386 3.231 1.516 1.00 0.00 N ATOM 53 CA VAL A 5 -7.779 3.387 1.907 1.00 0.00 C ATOM 54 C VAL A 5 -7.804 3.732 3.395 1.00 0.00 C ATOM 55 O VAL A 5 -8.058 2.886 4.256 1.00 0.00 O ATOM 56 CB VAL A 5 -8.568 2.125 1.528 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.053 2.281 1.883 1.00 0.00 C ATOM 58 CG2 VAL A 5 -8.465 1.896 0.014 1.00 0.00 C ATOM 0 H VAL A 5 -5.933 2.432 1.960 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.273 4.201 1.376 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.148 1.284 2.080 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.591 1.375 1.605 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -10.155 2.449 2.955 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.469 3.130 1.341 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.024 1.001 -0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.879 2.756 -0.513 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.419 1.769 -0.264 1.00 0.00 H new ATOM 68 N ARG A 6 -7.549 5.014 3.663 1.00 0.00 N ATOM 69 CA ARG A 6 -7.297 5.624 4.971 1.00 0.00 C ATOM 70 C ARG A 6 -5.955 5.128 5.526 1.00 0.00 C ATOM 71 O ARG A 6 -5.869 4.672 6.663 1.00 0.00 O ATOM 72 CB ARG A 6 -8.438 5.401 5.981 1.00 0.00 C ATOM 73 CG ARG A 6 -9.845 5.781 5.474 1.00 0.00 C ATOM 74 CD ARG A 6 -10.881 4.749 5.940 1.00 0.00 C ATOM 75 NE ARG A 6 -10.488 3.430 5.432 1.00 0.00 N ATOM 76 CZ ARG A 6 -10.664 2.241 6.014 1.00 0.00 C ATOM 77 NH1 ARG A 6 -11.631 2.065 6.919 1.00 0.00 N ATOM 78 NH2 ARG A 6 -9.833 1.251 5.672 1.00 0.00 N ATOM 0 H ARG A 6 -7.510 5.706 2.915 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.250 6.702 4.819 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.445 4.350 6.271 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.224 5.979 6.880 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.116 6.770 5.844 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.843 5.837 4.385 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.937 4.734 7.028 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.872 5.016 5.573 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.024 3.420 4.524 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.242 2.842 7.170 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.758 1.153 7.359 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.095 1.418 4.988 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.937 0.329 6.096 1.00 0.00 H new ATOM 92 N GLY A 7 -4.903 5.205 4.707 1.00 0.00 N ATOM 93 CA GLY A 7 -3.538 4.900 5.121 1.00 0.00 C ATOM 94 C GLY A 7 -3.306 3.431 5.495 1.00 0.00 C ATOM 95 O GLY A 7 -2.254 3.094 6.033 1.00 0.00 O ATOM 0 H GLY A 7 -4.979 5.484 3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.857 5.169 4.314 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.282 5.525 5.976 1.00 0.00 H new ATOM 99 N ARG A 8 -4.272 2.553 5.211 1.00 0.00 N ATOM 100 CA ARG A 8 -4.250 1.120 5.334 1.00 0.00 C ATOM 101 C ARG A 8 -5.015 0.619 4.117 1.00 0.00 C ATOM 102 O ARG A 8 -5.667 1.404 3.429 1.00 0.00 O ATOM 103 CB ARG A 8 -4.929 0.673 6.629 1.00 0.00 C ATOM 104 CG ARG A 8 -4.142 1.328 7.754 1.00 0.00 C ATOM 105 CD ARG A 8 -4.449 0.732 9.131 1.00 0.00 C ATOM 106 NE ARG A 8 -3.723 1.444 10.196 1.00 0.00 N ATOM 107 CZ ARG A 8 -2.412 1.325 10.466 1.00 0.00 C ATOM 108 NH1 ARG A 8 -1.651 0.503 9.736 1.00 0.00 N ATOM 109 NH2 ARG A 8 -1.868 2.029 11.466 1.00 0.00 N ATOM 0 H ARG A 8 -5.172 2.876 4.855 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.235 0.725 5.374 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.974 0.983 6.650 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.916 -0.413 6.723 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.076 1.226 7.550 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.363 2.395 7.770 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.521 0.784 9.321 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.174 -0.323 9.143 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.262 2.083 10.780 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.066 -0.034 8.974 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.656 0.413 9.941 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.449 2.656 12.023 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.873 1.939 11.671 1.00 0.00 H new ATOM 123 N CYS A 9 -4.932 -0.671 3.845 1.00 0.00 N ATOM 124 CA CYS A 9 -5.746 -1.363 2.865 1.00 0.00 C ATOM 125 C CYS A 9 -6.170 -2.715 3.441 1.00 0.00 C ATOM 126 O CYS A 9 -5.646 -3.115 4.481 1.00 0.00 O ATOM 127 CB CYS A 9 -4.949 -1.482 1.575 1.00 0.00 C ATOM 128 SG CYS A 9 -5.317 -0.205 0.358 1.00 0.00 S ATOM 0 H CYS A 9 -4.271 -1.287 4.319 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.659 -0.815 2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.886 -1.445 1.813 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.142 -2.458 1.130 1.00 0.00 H new ATOM 133 N PRO A 10 -7.135 -3.406 2.815 1.00 0.00 N ATOM 134 CA PRO A 10 -7.720 -4.610 3.377 1.00 0.00 C ATOM 135 C PRO A 10 -6.789 -5.805 3.185 1.00 0.00 C ATOM 136 O PRO A 10 -5.744 -5.721 2.545 1.00 0.00 O ATOM 137 CB PRO A 10 -9.065 -4.769 2.662 1.00 0.00 C ATOM 138 CG PRO A 10 -8.822 -4.138 1.292 1.00 0.00 C ATOM 139 CD PRO A 10 -7.775 -3.054 1.556 1.00 0.00 C ATOM 0 HA PRO A 10 -7.868 -4.547 4.455 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.351 -5.817 2.575 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.867 -4.263 3.200 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.461 -4.874 0.574 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.738 -3.714 0.881 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.046 -3.012 0.747 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.240 -2.070 1.617 1.00 0.00 H new ATOM 147 N SER A 11 -7.180 -6.943 3.757 1.00 0.00 N ATOM 148 CA SER A 11 -6.481 -8.219 3.685 1.00 0.00 C ATOM 149 C SER A 11 -4.980 -8.130 3.953 1.00 0.00 C ATOM 150 O SER A 11 -4.147 -8.812 3.353 1.00 0.00 O ATOM 151 CB SER A 11 -6.840 -8.910 2.368 1.00 0.00 C ATOM 152 OG SER A 11 -6.363 -8.175 1.253 1.00 0.00 O ATOM 0 H SER A 11 -8.035 -7.000 4.310 1.00 0.00 H new ATOM 0 HA SER A 11 -6.828 -8.844 4.508 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.414 -9.913 2.354 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.922 -9.022 2.297 1.00 0.00 H new ATOM 0 HG SER A 11 -6.606 -8.641 0.426 1.00 0.00 H new ATOM 158 N GLY A 12 -4.667 -7.293 4.931 1.00 0.00 N ATOM 159 CA GLY A 12 -3.318 -6.949 5.336 1.00 0.00 C ATOM 160 C GLY A 12 -2.437 -6.583 4.140 1.00 0.00 C ATOM 161 O GLY A 12 -1.318 -7.089 4.031 1.00 0.00 O ATOM 0 H GLY A 12 -5.378 -6.817 5.485 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.351 -6.111 6.032 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.874 -7.789 5.870 1.00 0.00 H new ATOM 165 N MET A 13 -2.955 -5.769 3.218 1.00 0.00 N ATOM 166 CA MET A 13 -2.137 -5.132 2.191 1.00 0.00 C ATOM 167 C MET A 13 -1.277 -4.071 2.881 1.00 0.00 C ATOM 168 O MET A 13 -1.725 -3.469 3.857 1.00 0.00 O ATOM 169 CB MET A 13 -3.034 -4.466 1.148 1.00 0.00 C ATOM 170 CG MET A 13 -3.670 -5.449 0.162 1.00 0.00 C ATOM 171 SD MET A 13 -4.877 -4.686 -0.950 1.00 0.00 S ATOM 172 CE MET A 13 -5.502 -6.160 -1.785 1.00 0.00 C ATOM 0 H MET A 13 -3.947 -5.536 3.164 1.00 0.00 H new ATOM 0 HA MET A 13 -1.513 -5.870 1.688 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.824 -3.917 1.660 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.447 -3.736 0.591 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.883 -5.913 -0.433 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.158 -6.247 0.722 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.262 -5.872 -2.512 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.682 -6.663 -2.297 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.940 -6.836 -1.051 1.00 0.00 H new ATOM 182 N CYS A 14 -0.070 -3.798 2.375 1.00 0.00 N ATOM 183 CA CYS A 14 0.702 -2.689 2.915 1.00 0.00 C ATOM 184 C CYS A 14 0.238 -1.418 2.227 1.00 0.00 C ATOM 185 O CYS A 14 0.137 -1.389 1.000 1.00 0.00 O ATOM 186 CB CYS A 14 2.204 -2.829 2.646 1.00 0.00 C ATOM 187 SG CYS A 14 3.132 -4.014 3.643 1.00 0.00 S ATOM 0 H CYS A 14 0.377 -4.314 1.617 1.00 0.00 H new ATOM 0 HA CYS A 14 0.547 -2.672 3.994 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.333 -3.100 1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.661 -1.848 2.780 1.00 0.00 H new ATOM 192 N CYS A 15 0.000 -0.362 3.009 1.00 0.00 N ATOM 193 CA CYS A 15 -0.126 0.980 2.466 1.00 0.00 C ATOM 194 C CYS A 15 1.303 1.346 2.071 1.00 0.00 C ATOM 195 O CYS A 15 2.209 1.323 2.906 1.00 0.00 O ATOM 196 CB CYS A 15 -0.727 1.930 3.504 1.00 0.00 C ATOM 197 SG CYS A 15 -0.670 3.684 3.064 1.00 0.00 S ATOM 0 H CYS A 15 -0.108 -0.418 4.022 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.802 1.048 1.614 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.766 1.648 3.673 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.201 1.791 4.448 1.00 0.00 H new ATOM 202 N SER A 16 1.519 1.518 0.772 1.00 0.00 N ATOM 203 CA SER A 16 2.817 1.590 0.131 1.00 0.00 C ATOM 204 C SER A 16 3.649 2.784 0.601 1.00 0.00 C ATOM 205 O SER A 16 3.219 3.620 1.402 1.00 0.00 O ATOM 206 CB SER A 16 2.615 1.709 -1.384 1.00 0.00 C ATOM 207 OG SER A 16 2.177 3.005 -1.717 1.00 0.00 O ATOM 0 H SER A 16 0.751 1.615 0.108 1.00 0.00 H new ATOM 0 HA SER A 16 3.359 0.683 0.399 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.549 1.489 -1.901 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.884 0.973 -1.719 1.00 0.00 H new ATOM 0 HG SER A 16 1.390 3.233 -1.179 1.00 0.00 H new ATOM 213 N GLN A 17 4.844 2.873 0.030 1.00 0.00 N ATOM 214 CA GLN A 17 5.726 4.019 0.088 1.00 0.00 C ATOM 215 C GLN A 17 5.295 5.123 -0.891 1.00 0.00 C ATOM 216 O GLN A 17 5.699 6.270 -0.732 1.00 0.00 O ATOM 217 CB GLN A 17 7.168 3.536 -0.035 1.00 0.00 C ATOM 218 CG GLN A 17 7.457 3.012 -1.430 1.00 0.00 C ATOM 219 CD GLN A 17 8.621 2.019 -1.431 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.557 2.144 -0.640 1.00 0.00 O ATOM 221 NE2 GLN A 17 8.569 0.990 -2.273 1.00 0.00 N ATOM 0 H GLN A 17 5.239 2.105 -0.513 1.00 0.00 H new ATOM 0 HA GLN A 17 5.655 4.517 1.055 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.849 4.355 0.196 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.354 2.750 0.697 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.565 2.528 -1.829 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.690 3.847 -2.091 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.787 0.901 -2.922 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.311 0.290 -2.270 1.00 0.00 H new ATOM 230 N PHE A 18 4.438 4.807 -1.870 1.00 0.00 N ATOM 231 CA PHE A 18 3.934 5.675 -2.890 1.00 0.00 C ATOM 232 C PHE A 18 2.560 6.260 -2.549 1.00 0.00 C ATOM 233 O PHE A 18 1.914 6.844 -3.413 1.00 0.00 O ATOM 234 CB PHE A 18 3.798 4.781 -4.103 1.00 0.00 C ATOM 235 CG PHE A 18 4.904 3.784 -4.396 1.00 0.00 C ATOM 236 CD1 PHE A 18 6.245 4.206 -4.456 1.00 0.00 C ATOM 237 CD2 PHE A 18 4.575 2.456 -4.722 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.257 3.292 -4.796 1.00 0.00 C ATOM 239 CE2 PHE A 18 5.586 1.542 -5.061 1.00 0.00 C ATOM 240 CZ PHE A 18 6.928 1.959 -5.093 1.00 0.00 C ATOM 0 H PHE A 18 4.063 3.862 -1.958 1.00 0.00 H new ATOM 0 HA PHE A 18 4.598 6.528 -3.030 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.867 4.223 -4.001 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.690 5.423 -4.977 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.497 5.234 -4.240 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.543 2.138 -4.712 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.287 3.614 -4.829 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.332 0.519 -5.297 1.00 0.00 H new ATOM 0 HZ PHE A 18 7.706 1.254 -5.346 1.00 0.00 H new ATOM 250 N GLY A 19 2.055 6.003 -1.340 1.00 0.00 N ATOM 251 CA GLY A 19 0.708 6.329 -0.936 1.00 0.00 C ATOM 252 C GLY A 19 -0.377 5.520 -1.662 1.00 0.00 C ATOM 253 O GLY A 19 -1.564 5.764 -1.452 1.00 0.00 O ATOM 0 H GLY A 19 2.596 5.550 -0.604 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.612 6.164 0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.534 7.390 -1.112 1.00 0.00 H new ATOM 257 N TYR A 20 0.018 4.522 -2.467 1.00 0.00 N ATOM 258 CA TYR A 20 -0.867 3.500 -3.021 1.00 0.00 C ATOM 259 C TYR A 20 -0.811 2.335 -2.039 1.00 0.00 C ATOM 260 O TYR A 20 -0.309 2.505 -0.937 1.00 0.00 O ATOM 261 CB TYR A 20 -0.405 3.068 -4.424 1.00 0.00 C ATOM 262 CG TYR A 20 -0.639 4.043 -5.568 1.00 0.00 C ATOM 263 CD1 TYR A 20 -0.824 5.426 -5.354 1.00 0.00 C ATOM 264 CD2 TYR A 20 -0.801 3.522 -6.866 1.00 0.00 C ATOM 265 CE1 TYR A 20 -1.242 6.254 -6.407 1.00 0.00 C ATOM 266 CE2 TYR A 20 -1.259 4.344 -7.907 1.00 0.00 C ATOM 267 CZ TYR A 20 -1.507 5.705 -7.669 1.00 0.00 C ATOM 268 OH TYR A 20 -2.010 6.482 -8.668 1.00 0.00 O ATOM 0 H TYR A 20 0.989 4.405 -2.755 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.884 3.873 -3.141 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.663 2.854 -4.376 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.907 2.132 -4.671 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.643 5.848 -4.377 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.572 2.485 -7.061 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.360 7.315 -6.245 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.421 3.930 -8.891 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.132 5.939 -9.475 1.00 0.00 H new ATOM 278 N CYS A 21 -1.268 1.139 -2.395 1.00 0.00 N ATOM 279 CA CYS A 21 -1.246 0.018 -1.462 1.00 0.00 C ATOM 280 C CYS A 21 -1.275 -1.294 -2.221 1.00 0.00 C ATOM 281 O CYS A 21 -1.816 -1.339 -3.330 1.00 0.00 O ATOM 282 CB CYS A 21 -2.437 0.078 -0.505 1.00 0.00 C ATOM 283 SG CYS A 21 -3.959 -0.664 -1.131 1.00 0.00 S ATOM 0 H CYS A 21 -1.655 0.922 -3.314 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.327 0.083 -0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.163 -0.422 0.424 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.634 1.122 -0.259 1.00 0.00 H new ATOM 288 N GLY A 22 -0.736 -2.347 -1.608 1.00 0.00 N ATOM 289 CA GLY A 22 -0.745 -3.688 -2.123 1.00 0.00 C ATOM 290 C GLY A 22 0.090 -4.542 -1.178 1.00 0.00 C ATOM 291 O GLY A 22 0.901 -4.045 -0.396 1.00 0.00 O ATOM 0 H GLY A 22 -0.267 -2.271 -0.706 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.764 -4.069 -2.186 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.332 -3.715 -3.131 1.00 0.00 H new ATOM 295 N LYS A 23 -0.158 -5.840 -1.212 1.00 0.00 N ATOM 296 CA LYS A 23 0.466 -6.808 -0.327 1.00 0.00 C ATOM 297 C LYS A 23 1.818 -7.246 -0.891 1.00 0.00 C ATOM 298 O LYS A 23 1.977 -8.399 -1.285 1.00 0.00 O ATOM 299 CB LYS A 23 -0.506 -7.982 -0.117 1.00 0.00 C ATOM 300 CG LYS A 23 -0.139 -8.816 1.114 1.00 0.00 C ATOM 301 CD LYS A 23 -1.152 -9.958 1.278 1.00 0.00 C ATOM 302 CE LYS A 23 -1.032 -10.634 2.649 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.587 -9.788 3.726 1.00 0.00 N ATOM 0 H LYS A 23 -0.814 -6.260 -1.871 1.00 0.00 H new ATOM 0 HA LYS A 23 0.671 -6.365 0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.520 -7.598 -0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.502 -8.619 -1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.867 -9.221 1.006 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.136 -8.188 2.005 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.162 -9.568 1.152 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.996 -10.698 0.493 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.556 -11.590 2.631 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.016 -10.849 2.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.368 -10.213 4.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.166 -8.839 3.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.618 -9.716 3.614 1.00 0.00 H new ATOM 317 N GLY A 24 2.812 -6.352 -0.906 1.00 0.00 N ATOM 318 CA GLY A 24 4.160 -6.781 -1.238 1.00 0.00 C ATOM 319 C GLY A 24 5.238 -5.706 -1.069 1.00 0.00 C ATOM 320 O GLY A 24 4.921 -4.512 -1.029 1.00 0.00 O ATOM 0 H GLY A 24 2.708 -5.359 -0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.418 -7.636 -0.613 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.171 -7.127 -2.271 1.00 0.00 H new ATOM 324 N PRO A 25 6.517 -6.127 -1.000 1.00 0.00 N ATOM 325 CA PRO A 25 7.677 -5.262 -0.809 1.00 0.00 C ATOM 326 C PRO A 25 7.722 -4.072 -1.763 1.00 0.00 C ATOM 327 O PRO A 25 8.095 -2.979 -1.348 1.00 0.00 O ATOM 328 CB PRO A 25 8.907 -6.153 -1.003 1.00 0.00 C ATOM 329 CG PRO A 25 8.402 -7.528 -0.579 1.00 0.00 C ATOM 330 CD PRO A 25 6.955 -7.518 -1.069 1.00 0.00 C ATOM 0 HA PRO A 25 7.634 -4.817 0.185 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.249 -6.150 -2.038 1.00 0.00 H new ATOM 0 HB3 PRO A 25 9.745 -5.824 -0.389 1.00 0.00 H new ATOM 0 HG2 PRO A 25 8.979 -8.331 -1.037 1.00 0.00 H new ATOM 0 HG3 PRO A 25 8.463 -7.667 0.500 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.885 -7.899 -2.088 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.328 -8.156 -0.446 1.00 0.00 H new ATOM 338 N LYS A 26 7.343 -4.283 -3.030 1.00 0.00 N ATOM 339 CA LYS A 26 7.298 -3.237 -4.047 1.00 0.00 C ATOM 340 C LYS A 26 6.581 -1.991 -3.521 1.00 0.00 C ATOM 341 O LYS A 26 7.003 -0.866 -3.779 1.00 0.00 O ATOM 342 CB LYS A 26 6.593 -3.762 -5.306 1.00 0.00 C ATOM 343 CG LYS A 26 7.398 -4.859 -6.018 1.00 0.00 C ATOM 344 CD LYS A 26 6.630 -5.324 -7.266 1.00 0.00 C ATOM 345 CE LYS A 26 7.323 -6.476 -8.010 1.00 0.00 C ATOM 346 NZ LYS A 26 8.609 -6.075 -8.618 1.00 0.00 N ATOM 0 H LYS A 26 7.056 -5.198 -3.377 1.00 0.00 H new ATOM 0 HA LYS A 26 8.321 -2.958 -4.299 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.613 -4.154 -5.033 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.424 -2.935 -5.995 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.380 -4.480 -6.301 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.563 -5.700 -5.344 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.629 -5.640 -6.972 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.511 -4.481 -7.946 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.496 -7.299 -7.316 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.659 -6.850 -8.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.032 -6.890 -9.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.446 -5.309 -9.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.256 -5.743 -7.874 1.00 0.00 H new ATOM 360 N TYR A 27 5.510 -2.201 -2.753 1.00 0.00 N ATOM 361 CA TYR A 27 4.748 -1.132 -2.159 1.00 0.00 C ATOM 362 C TYR A 27 5.317 -0.838 -0.784 1.00 0.00 C ATOM 363 O TYR A 27 5.646 0.302 -0.469 1.00 0.00 O ATOM 364 CB TYR A 27 3.312 -1.620 -1.989 1.00 0.00 C ATOM 365 CG TYR A 27 2.534 -1.762 -3.284 1.00 0.00 C ATOM 366 CD1 TYR A 27 2.183 -0.622 -4.032 1.00 0.00 C ATOM 367 CD2 TYR A 27 2.240 -3.041 -3.792 1.00 0.00 C ATOM 368 CE1 TYR A 27 1.476 -0.750 -5.238 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.549 -3.170 -5.010 1.00 0.00 C ATOM 370 CZ TYR A 27 1.162 -2.027 -5.729 1.00 0.00 C ATOM 371 OH TYR A 27 0.501 -2.167 -6.911 1.00 0.00 O ATOM 0 H TYR A 27 5.155 -3.131 -2.532 1.00 0.00 H new ATOM 0 HA TYR A 27 4.786 -0.239 -2.782 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.328 -2.585 -1.483 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.782 -0.927 -1.336 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.460 0.359 -3.675 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.545 -3.922 -3.247 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.175 0.131 -5.786 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.315 -4.152 -5.394 1.00 0.00 H new ATOM 0 HH TYR A 27 0.367 -3.119 -7.100 1.00 0.00 H new ATOM 381 N CYS A 28 5.396 -1.883 0.036 1.00 0.00 N ATOM 382 CA CYS A 28 5.657 -1.759 1.460 1.00 0.00 C ATOM 383 C CYS A 28 6.995 -1.063 1.717 1.00 0.00 C ATOM 384 O CYS A 28 7.044 -0.099 2.494 1.00 0.00 O ATOM 385 CB CYS A 28 5.615 -3.144 2.120 1.00 0.00 C ATOM 386 SG CYS A 28 4.997 -3.086 3.814 1.00 0.00 S ATOM 0 H CYS A 28 5.279 -2.847 -0.276 1.00 0.00 H new ATOM 0 HA CYS A 28 4.879 -1.138 1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.982 -3.805 1.529 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.616 -3.575 2.117 1.00 0.00 H new