USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 221 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 26 ASN : amide:sc= 0.00193 K(o=-0.43,f=1.8) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= -0.428 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -3.68! K(o=-3.7!,f=-1.1) USER MOD Single : A 20 SER OG : rot 132:sc= 1.19 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot -125:sc= 0.0341 USER MOD Single : A 25 HIS : no HE2:sc= -0.351 X(o=-0.35,f=-0.31) USER MOD Single : A 28 LYS NZ :NH3+ -144:sc= -1.41 (180deg=-3.14!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0911 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0163 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -139:sc= -0.171 (180deg=-0.78) USER MOD ----------------------------------------------------------------- ATOM 69 N PRO A 7 6.506 -3.211 1.861 1.00 0.83 N ATOM 70 CA PRO A 7 7.686 -2.523 1.316 1.00 0.65 C ATOM 71 C PRO A 7 7.960 -1.175 1.982 1.00 0.67 C ATOM 72 O PRO A 7 7.039 -0.497 2.434 1.00 0.62 O ATOM 73 CB PRO A 7 7.338 -2.319 -0.167 1.00 0.52 C ATOM 74 CG PRO A 7 5.907 -2.721 -0.306 1.00 0.83 C ATOM 75 CD PRO A 7 5.650 -3.712 0.786 1.00 1.04 C ATOM 0 HA PRO A 7 8.591 -3.106 1.485 1.00 0.65 H new ATOM 0 HB2 PRO A 7 7.483 -1.280 -0.464 1.00 0.52 H new ATOM 0 HB3 PRO A 7 7.979 -2.926 -0.807 1.00 0.52 H new ATOM 0 HG2 PRO A 7 5.248 -1.858 -0.213 1.00 0.83 H new ATOM 0 HG3 PRO A 7 5.719 -3.161 -1.285 1.00 0.83 H new ATOM 0 HD2 PRO A 7 4.600 -3.734 1.078 1.00 1.04 H new ATOM 0 HD3 PRO A 7 5.920 -4.725 0.489 1.00 1.04 H new ATOM 83 N PRO A 8 9.245 -0.785 2.043 1.00 0.96 N ATOM 84 CA PRO A 8 9.681 0.477 2.648 1.00 1.13 C ATOM 85 C PRO A 8 8.826 1.674 2.249 1.00 1.06 C ATOM 86 O PRO A 8 8.837 2.108 1.096 1.00 1.14 O ATOM 87 CB PRO A 8 11.096 0.639 2.106 1.00 1.39 C ATOM 88 CG PRO A 8 11.583 -0.758 1.955 1.00 1.49 C ATOM 89 CD PRO A 8 10.388 -1.562 1.522 1.00 1.24 C ATOM 0 HA PRO A 8 9.607 0.445 3.735 1.00 1.13 H new ATOM 0 HB2 PRO A 8 11.101 1.169 1.154 1.00 1.39 H new ATOM 0 HB3 PRO A 8 11.723 1.209 2.791 1.00 1.39 H new ATOM 0 HG2 PRO A 8 12.382 -0.816 1.216 1.00 1.49 H new ATOM 0 HG3 PRO A 8 11.989 -1.135 2.894 1.00 1.49 H new ATOM 0 HD2 PRO A 8 10.344 -1.664 0.438 1.00 1.24 H new ATOM 0 HD3 PRO A 8 10.411 -2.570 1.936 1.00 1.24 H new ATOM 97 N GLY A 9 8.075 2.190 3.212 1.00 1.07 N ATOM 98 CA GLY A 9 7.276 3.373 2.980 1.00 1.24 C ATOM 99 C GLY A 9 5.840 3.056 2.623 1.00 1.02 C ATOM 100 O GLY A 9 5.055 3.954 2.344 1.00 1.28 O ATOM 0 H GLY A 9 8.006 1.807 4.155 1.00 1.07 H new ATOM 0 HA2 GLY A 9 7.293 3.997 3.873 1.00 1.24 H new ATOM 0 HA3 GLY A 9 7.725 3.956 2.175 1.00 1.24 H new ATOM 104 N TRP A 10 5.481 1.784 2.638 1.00 0.68 N ATOM 105 CA TRP A 10 4.140 1.374 2.245 1.00 0.51 C ATOM 106 C TRP A 10 3.472 0.555 3.339 1.00 0.49 C ATOM 107 O TRP A 10 4.146 -0.052 4.169 1.00 0.68 O ATOM 108 CB TRP A 10 4.197 0.567 0.946 1.00 0.39 C ATOM 109 CG TRP A 10 4.777 1.349 -0.197 1.00 0.96 C ATOM 110 CD1 TRP A 10 6.099 1.544 -0.479 1.00 1.71 C ATOM 111 CD2 TRP A 10 4.046 2.069 -1.196 1.00 1.00 C ATOM 112 NE1 TRP A 10 6.232 2.337 -1.591 1.00 2.22 N ATOM 113 CE2 TRP A 10 4.986 2.669 -2.051 1.00 1.77 C ATOM 114 CE3 TRP A 10 2.687 2.258 -1.452 1.00 0.67 C ATOM 115 CZ2 TRP A 10 4.608 3.450 -3.144 1.00 2.02 C ATOM 116 CZ3 TRP A 10 2.311 3.032 -2.533 1.00 0.89 C ATOM 117 CH2 TRP A 10 3.270 3.619 -3.371 1.00 1.50 C ATOM 0 H TRP A 10 6.095 1.019 2.917 1.00 0.68 H new ATOM 0 HA TRP A 10 3.545 2.273 2.084 1.00 0.51 H new ATOM 0 HB2 TRP A 10 4.794 -0.331 1.107 1.00 0.39 H new ATOM 0 HB3 TRP A 10 3.192 0.238 0.683 1.00 0.39 H new ATOM 0 HD1 TRP A 10 6.920 1.134 0.090 1.00 1.71 H new ATOM 0 HE1 TRP A 10 7.116 2.631 -2.007 1.00 2.22 H new ATOM 0 HE3 TRP A 10 1.941 1.806 -0.815 1.00 0.67 H new ATOM 0 HZ2 TRP A 10 5.346 3.905 -3.788 1.00 2.02 H new ATOM 0 HZ3 TRP A 10 1.262 3.187 -2.736 1.00 0.89 H new ATOM 0 HH2 TRP A 10 2.946 4.215 -4.211 1.00 1.50 H new ATOM 128 N GLU A 11 2.146 0.568 3.353 1.00 0.47 N ATOM 129 CA GLU A 11 1.380 -0.257 4.275 1.00 0.55 C ATOM 130 C GLU A 11 0.008 -0.550 3.662 1.00 0.39 C ATOM 131 O GLU A 11 -0.610 0.338 3.075 1.00 0.49 O ATOM 132 CB GLU A 11 1.270 0.457 5.629 1.00 0.80 C ATOM 133 CG GLU A 11 0.506 -0.307 6.692 1.00 1.03 C ATOM 134 CD GLU A 11 1.074 -1.681 6.968 1.00 1.15 C ATOM 135 OE1 GLU A 11 1.981 -1.797 7.815 1.00 1.30 O ATOM 136 OE2 GLU A 11 0.589 -2.653 6.358 1.00 1.59 O ATOM 0 H GLU A 11 1.577 1.144 2.733 1.00 0.47 H new ATOM 0 HA GLU A 11 1.880 -1.210 4.447 1.00 0.55 H new ATOM 0 HB2 GLU A 11 2.275 0.660 5.999 1.00 0.80 H new ATOM 0 HB3 GLU A 11 0.786 1.422 5.477 1.00 0.80 H new ATOM 0 HG2 GLU A 11 0.507 0.271 7.616 1.00 1.03 H new ATOM 0 HG3 GLU A 11 -0.534 -0.407 6.380 1.00 1.03 H new ATOM 143 N GLU A 12 -0.462 -1.788 3.779 1.00 0.37 N ATOM 144 CA GLU A 12 -1.649 -2.230 3.038 1.00 0.36 C ATOM 145 C GLU A 12 -2.849 -2.436 3.961 1.00 0.37 C ATOM 146 O GLU A 12 -2.778 -3.180 4.939 1.00 0.44 O ATOM 147 CB GLU A 12 -1.332 -3.521 2.270 1.00 0.43 C ATOM 148 CG GLU A 12 -2.516 -4.095 1.504 1.00 0.65 C ATOM 149 CD GLU A 12 -2.125 -5.263 0.615 1.00 0.64 C ATOM 150 OE1 GLU A 12 -1.337 -6.123 1.060 1.00 0.94 O ATOM 151 OE2 GLU A 12 -2.592 -5.318 -0.545 1.00 1.04 O ATOM 0 H GLU A 12 -0.045 -2.503 4.375 1.00 0.37 H new ATOM 0 HA GLU A 12 -1.916 -1.446 2.330 1.00 0.36 H new ATOM 0 HB2 GLU A 12 -0.521 -3.324 1.569 1.00 0.43 H new ATOM 0 HB3 GLU A 12 -0.971 -4.271 2.974 1.00 0.43 H new ATOM 0 HG2 GLU A 12 -3.278 -4.421 2.212 1.00 0.65 H new ATOM 0 HG3 GLU A 12 -2.963 -3.311 0.892 1.00 0.65 H new ATOM 158 N LYS A 13 -3.954 -1.763 3.643 1.00 0.35 N ATOM 159 CA LYS A 13 -5.194 -1.896 4.409 1.00 0.39 C ATOM 160 C LYS A 13 -6.366 -2.172 3.476 1.00 0.37 C ATOM 161 O LYS A 13 -6.524 -1.507 2.455 1.00 0.46 O ATOM 162 CB LYS A 13 -5.498 -0.636 5.239 1.00 0.46 C ATOM 163 CG LYS A 13 -4.768 -0.560 6.574 1.00 0.62 C ATOM 164 CD LYS A 13 -3.291 -0.270 6.399 1.00 0.79 C ATOM 165 CE LYS A 13 -2.530 -0.414 7.706 1.00 1.00 C ATOM 166 NZ LYS A 13 -2.952 0.581 8.728 1.00 1.62 N ATOM 0 H LYS A 13 -4.016 -1.117 2.856 1.00 0.35 H new ATOM 0 HA LYS A 13 -5.057 -2.732 5.094 1.00 0.39 H new ATOM 0 HB2 LYS A 13 -5.239 0.243 4.648 1.00 0.46 H new ATOM 0 HB3 LYS A 13 -6.571 -0.590 5.424 1.00 0.46 H new ATOM 0 HG2 LYS A 13 -5.219 0.218 7.190 1.00 0.62 H new ATOM 0 HG3 LYS A 13 -4.891 -1.502 7.109 1.00 0.62 H new ATOM 0 HD2 LYS A 13 -2.872 -0.950 5.657 1.00 0.79 H new ATOM 0 HD3 LYS A 13 -3.162 0.741 6.013 1.00 0.79 H new ATOM 0 HE2 LYS A 13 -2.679 -1.419 8.100 1.00 1.00 H new ATOM 0 HE3 LYS A 13 -1.463 -0.302 7.515 1.00 1.00 H new ATOM 0 HZ1 LYS A 13 -2.402 0.438 9.599 1.00 1.62 H new ATOM 0 HZ2 LYS A 13 -2.785 1.542 8.367 1.00 1.62 H new ATOM 0 HZ3 LYS A 13 -3.964 0.459 8.934 1.00 1.62 H new ATOM 180 N GLN A 14 -7.186 -3.152 3.819 1.00 0.35 N ATOM 181 CA GLN A 14 -8.348 -3.485 3.007 1.00 0.38 C ATOM 182 C GLN A 14 -9.534 -2.598 3.378 1.00 0.45 C ATOM 183 O GLN A 14 -9.544 -1.985 4.447 1.00 0.61 O ATOM 184 CB GLN A 14 -8.741 -4.957 3.186 1.00 0.43 C ATOM 185 CG GLN A 14 -7.632 -5.956 2.880 1.00 0.96 C ATOM 186 CD GLN A 14 -6.560 -6.019 3.959 1.00 1.01 C ATOM 187 OE1 GLN A 14 -5.395 -6.276 3.673 1.00 1.55 O ATOM 188 NE2 GLN A 14 -6.949 -5.787 5.207 1.00 0.96 N ATOM 0 H GLN A 14 -7.070 -3.730 4.651 1.00 0.35 H new ATOM 0 HA GLN A 14 -8.081 -3.315 1.964 1.00 0.38 H new ATOM 0 HB2 GLN A 14 -9.073 -5.107 4.213 1.00 0.43 H new ATOM 0 HB3 GLN A 14 -9.593 -5.172 2.541 1.00 0.43 H new ATOM 0 HG2 GLN A 14 -8.070 -6.946 2.755 1.00 0.96 H new ATOM 0 HG3 GLN A 14 -7.166 -5.691 1.931 1.00 0.96 H new ATOM 0 HE21 GLN A 14 -7.927 -5.576 5.406 1.00 0.96 H new ATOM 0 HE22 GLN A 14 -6.270 -5.819 5.967 1.00 0.96 H new ATOM 197 N ASP A 15 -10.526 -2.526 2.497 1.00 0.63 N ATOM 198 CA ASP A 15 -11.753 -1.794 2.785 1.00 0.69 C ATOM 199 C ASP A 15 -12.717 -2.715 3.531 1.00 1.52 C ATOM 200 O ASP A 15 -12.341 -3.829 3.910 1.00 2.16 O ATOM 201 CB ASP A 15 -12.395 -1.266 1.490 1.00 0.85 C ATOM 202 CG ASP A 15 -13.134 -2.338 0.709 1.00 1.82 C ATOM 203 OD1 ASP A 15 -12.598 -3.454 0.560 1.00 2.58 O ATOM 204 OD2 ASP A 15 -14.264 -2.076 0.263 1.00 2.34 O ATOM 0 H ASP A 15 -10.504 -2.966 1.577 1.00 0.63 H new ATOM 0 HA ASP A 15 -11.519 -0.931 3.409 1.00 0.69 H new ATOM 0 HB2 ASP A 15 -13.089 -0.462 1.737 1.00 0.85 H new ATOM 0 HB3 ASP A 15 -11.619 -0.834 0.857 1.00 0.85 H new ATOM 209 N ASP A 16 -13.954 -2.274 3.735 1.00 1.82 N ATOM 210 CA ASP A 16 -14.926 -3.067 4.487 1.00 2.49 C ATOM 211 C ASP A 16 -15.435 -4.246 3.658 1.00 2.10 C ATOM 212 O ASP A 16 -16.055 -5.165 4.188 1.00 2.64 O ATOM 213 CB ASP A 16 -16.099 -2.196 4.962 1.00 3.13 C ATOM 214 CG ASP A 16 -17.190 -2.013 3.924 1.00 3.66 C ATOM 215 OD1 ASP A 16 -17.101 -1.065 3.116 1.00 4.07 O ATOM 216 OD2 ASP A 16 -18.161 -2.803 3.937 1.00 4.05 O ATOM 0 H ASP A 16 -14.307 -1.380 3.394 1.00 1.82 H new ATOM 0 HA ASP A 16 -14.418 -3.464 5.366 1.00 2.49 H new ATOM 0 HB2 ASP A 16 -16.533 -2.645 5.856 1.00 3.13 H new ATOM 0 HB3 ASP A 16 -15.718 -1.216 5.250 1.00 3.13 H new ATOM 221 N ARG A 17 -15.166 -4.233 2.360 1.00 1.36 N ATOM 222 CA ARG A 17 -15.577 -5.334 1.502 1.00 1.21 C ATOM 223 C ARG A 17 -14.500 -6.413 1.454 1.00 1.22 C ATOM 224 O ARG A 17 -14.800 -7.602 1.569 1.00 1.90 O ATOM 225 CB ARG A 17 -15.889 -4.848 0.086 1.00 1.13 C ATOM 226 CG ARG A 17 -16.979 -3.799 0.016 1.00 1.48 C ATOM 227 CD ARG A 17 -18.194 -4.181 0.845 1.00 2.03 C ATOM 228 NE ARG A 17 -18.721 -5.501 0.500 1.00 2.32 N ATOM 229 CZ ARG A 17 -20.010 -5.751 0.286 1.00 2.86 C ATOM 230 NH1 ARG A 17 -20.887 -4.756 0.269 1.00 3.27 N ATOM 231 NH2 ARG A 17 -20.417 -6.994 0.066 1.00 3.41 N ATOM 0 H ARG A 17 -14.670 -3.480 1.882 1.00 1.36 H new ATOM 0 HA ARG A 17 -16.486 -5.759 1.928 1.00 1.21 H new ATOM 0 HB2 ARG A 17 -14.979 -4.441 -0.355 1.00 1.13 H new ATOM 0 HB3 ARG A 17 -16.183 -5.703 -0.523 1.00 1.13 H new ATOM 0 HG2 ARG A 17 -16.586 -2.845 0.367 1.00 1.48 H new ATOM 0 HG3 ARG A 17 -17.279 -3.657 -1.022 1.00 1.48 H new ATOM 0 HD2 ARG A 17 -17.927 -4.166 1.902 1.00 2.03 H new ATOM 0 HD3 ARG A 17 -18.975 -3.434 0.703 1.00 2.03 H new ATOM 0 HE ARG A 17 -18.062 -6.275 0.419 1.00 2.32 H new ATOM 0 HH11 ARG A 17 -20.573 -3.797 0.420 1.00 3.27 H new ATOM 0 HH12 ARG A 17 -21.875 -4.950 0.105 1.00 3.27 H new ATOM 0 HH21 ARG A 17 -19.742 -7.758 0.061 1.00 3.41 H new ATOM 0 HH22 ARG A 17 -21.405 -7.186 -0.098 1.00 3.41 H new ATOM 245 N GLY A 18 -13.250 -5.995 1.272 1.00 0.78 N ATOM 246 CA GLY A 18 -12.146 -6.942 1.266 1.00 0.86 C ATOM 247 C GLY A 18 -11.114 -6.645 0.194 1.00 0.69 C ATOM 248 O GLY A 18 -10.260 -7.481 -0.109 1.00 0.97 O ATOM 0 H GLY A 18 -12.982 -5.021 1.129 1.00 0.78 H new ATOM 0 HA2 GLY A 18 -11.661 -6.932 2.242 1.00 0.86 H new ATOM 0 HA3 GLY A 18 -12.538 -7.948 1.116 1.00 0.86 H new ATOM 252 N ARG A 19 -11.184 -5.459 -0.386 1.00 0.47 N ATOM 253 CA ARG A 19 -10.222 -5.049 -1.396 1.00 0.51 C ATOM 254 C ARG A 19 -9.162 -4.179 -0.750 1.00 0.37 C ATOM 255 O ARG A 19 -9.484 -3.211 -0.065 1.00 0.38 O ATOM 256 CB ARG A 19 -10.920 -4.300 -2.529 1.00 0.77 C ATOM 257 CG ARG A 19 -12.027 -5.107 -3.174 1.00 1.08 C ATOM 258 CD ARG A 19 -12.584 -4.408 -4.399 1.00 1.48 C ATOM 259 NE ARG A 19 -13.323 -3.192 -4.060 1.00 2.10 N ATOM 260 CZ ARG A 19 -14.202 -2.609 -4.876 1.00 3.01 C ATOM 261 NH1 ARG A 19 -14.484 -3.150 -6.056 1.00 3.51 N ATOM 262 NH2 ARG A 19 -14.804 -1.487 -4.508 1.00 3.82 N ATOM 0 H ARG A 19 -11.898 -4.762 -0.175 1.00 0.47 H new ATOM 0 HA ARG A 19 -9.748 -5.933 -1.824 1.00 0.51 H new ATOM 0 HB2 ARG A 19 -11.334 -3.369 -2.142 1.00 0.77 H new ATOM 0 HB3 ARG A 19 -10.185 -4.031 -3.287 1.00 0.77 H new ATOM 0 HG2 ARG A 19 -11.646 -6.089 -3.456 1.00 1.08 H new ATOM 0 HG3 ARG A 19 -12.827 -5.271 -2.452 1.00 1.08 H new ATOM 0 HD2 ARG A 19 -11.766 -4.156 -5.074 1.00 1.48 H new ATOM 0 HD3 ARG A 19 -13.241 -5.091 -4.936 1.00 1.48 H new ATOM 0 HE ARG A 19 -13.157 -2.766 -3.148 1.00 2.10 H new ATOM 0 HH11 ARG A 19 -14.027 -4.016 -6.342 1.00 3.51 H new ATOM 0 HH12 ARG A 19 -15.157 -2.699 -6.676 1.00 3.51 H new ATOM 0 HH21 ARG A 19 -14.595 -1.070 -3.601 1.00 3.82 H new ATOM 0 HH22 ARG A 19 -15.476 -1.041 -5.132 1.00 3.82 H new ATOM 276 N SER A 20 -7.904 -4.526 -0.949 1.00 0.43 N ATOM 277 CA SER A 20 -6.833 -3.882 -0.217 1.00 0.44 C ATOM 278 C SER A 20 -6.234 -2.704 -0.985 1.00 0.45 C ATOM 279 O SER A 20 -5.725 -2.853 -2.097 1.00 0.55 O ATOM 280 CB SER A 20 -5.757 -4.907 0.143 1.00 0.57 C ATOM 281 OG SER A 20 -5.286 -5.598 -1.001 1.00 1.46 O ATOM 0 H SER A 20 -7.602 -5.245 -1.606 1.00 0.43 H new ATOM 0 HA SER A 20 -7.256 -3.473 0.701 1.00 0.44 H new ATOM 0 HB2 SER A 20 -4.924 -4.403 0.632 1.00 0.57 H new ATOM 0 HB3 SER A 20 -6.161 -5.622 0.859 1.00 0.57 H new ATOM 0 HG SER A 20 -4.306 -5.610 -0.996 1.00 1.46 H new ATOM 287 N TYR A 21 -6.314 -1.529 -0.379 1.00 0.44 N ATOM 288 CA TYR A 21 -5.665 -0.344 -0.904 1.00 0.45 C ATOM 289 C TYR A 21 -4.407 -0.071 -0.097 1.00 0.43 C ATOM 290 O TYR A 21 -4.219 -0.639 0.982 1.00 0.64 O ATOM 291 CB TYR A 21 -6.618 0.859 -0.869 1.00 0.49 C ATOM 292 CG TYR A 21 -7.310 1.061 0.461 1.00 0.53 C ATOM 293 CD1 TYR A 21 -6.695 1.756 1.493 1.00 0.74 C ATOM 294 CD2 TYR A 21 -8.586 0.554 0.679 1.00 0.58 C ATOM 295 CE1 TYR A 21 -7.332 1.938 2.706 1.00 0.92 C ATOM 296 CE2 TYR A 21 -9.226 0.732 1.885 1.00 0.74 C ATOM 297 CZ TYR A 21 -8.598 1.422 2.897 1.00 0.91 C ATOM 298 OH TYR A 21 -9.240 1.597 4.101 1.00 1.13 O ATOM 0 H TYR A 21 -6.829 -1.373 0.487 1.00 0.44 H new ATOM 0 HA TYR A 21 -5.391 -0.510 -1.946 1.00 0.45 H new ATOM 0 HB2 TYR A 21 -6.057 1.761 -1.115 1.00 0.49 H new ATOM 0 HB3 TYR A 21 -7.374 0.733 -1.644 1.00 0.49 H new ATOM 0 HD1 TYR A 21 -5.704 2.160 1.346 1.00 0.74 H new ATOM 0 HD2 TYR A 21 -9.084 0.011 -0.111 1.00 0.58 H new ATOM 0 HE1 TYR A 21 -6.842 2.481 3.500 1.00 0.92 H new ATOM 0 HE2 TYR A 21 -10.218 0.332 2.036 1.00 0.74 H new ATOM 0 HH TYR A 21 -10.123 1.172 4.066 1.00 1.13 H new ATOM 308 N TYR A 22 -3.544 0.788 -0.604 1.00 0.30 N ATOM 309 CA TYR A 22 -2.260 1.004 0.029 1.00 0.30 C ATOM 310 C TYR A 22 -2.155 2.418 0.569 1.00 0.35 C ATOM 311 O TYR A 22 -2.487 3.390 -0.115 1.00 0.48 O ATOM 312 CB TYR A 22 -1.123 0.721 -0.960 1.00 0.43 C ATOM 313 CG TYR A 22 -1.227 -0.638 -1.616 1.00 0.38 C ATOM 314 CD1 TYR A 22 -1.947 -0.815 -2.793 1.00 0.42 C ATOM 315 CD2 TYR A 22 -0.618 -1.745 -1.047 1.00 0.49 C ATOM 316 CE1 TYR A 22 -2.055 -2.059 -3.380 1.00 0.51 C ATOM 317 CE2 TYR A 22 -0.719 -2.993 -1.631 1.00 0.59 C ATOM 318 CZ TYR A 22 -1.439 -3.144 -2.795 1.00 0.57 C ATOM 319 OH TYR A 22 -1.548 -4.389 -3.375 1.00 0.73 O ATOM 0 H TYR A 22 -3.707 1.342 -1.444 1.00 0.30 H new ATOM 0 HA TYR A 22 -2.172 0.313 0.868 1.00 0.30 H new ATOM 0 HB2 TYR A 22 -1.122 1.491 -1.732 1.00 0.43 H new ATOM 0 HB3 TYR A 22 -0.169 0.793 -0.437 1.00 0.43 H new ATOM 0 HD1 TYR A 22 -2.429 0.034 -3.254 1.00 0.42 H new ATOM 0 HD2 TYR A 22 -0.055 -1.630 -0.132 1.00 0.49 H new ATOM 0 HE1 TYR A 22 -2.619 -2.182 -4.293 1.00 0.51 H new ATOM 0 HE2 TYR A 22 -0.236 -3.846 -1.177 1.00 0.59 H new ATOM 0 HH TYR A 22 -1.901 -5.026 -2.719 1.00 0.73 H new ATOM 329 N VAL A 23 -1.729 2.532 1.810 1.00 0.42 N ATOM 330 CA VAL A 23 -1.415 3.823 2.365 1.00 0.57 C ATOM 331 C VAL A 23 0.078 4.063 2.227 1.00 0.31 C ATOM 332 O VAL A 23 0.913 3.360 2.816 1.00 0.54 O ATOM 333 CB VAL A 23 -1.886 3.981 3.835 1.00 1.01 C ATOM 334 CG1 VAL A 23 -1.285 2.919 4.744 1.00 1.96 C ATOM 335 CG2 VAL A 23 -1.571 5.377 4.359 1.00 2.01 C ATOM 0 H VAL A 23 -1.594 1.747 2.448 1.00 0.42 H new ATOM 0 HA VAL A 23 -1.964 4.580 1.805 1.00 0.57 H new ATOM 0 HB VAL A 23 -2.967 3.842 3.842 1.00 1.01 H new ATOM 0 HG11 VAL A 23 -1.642 3.068 5.763 1.00 1.96 H new ATOM 0 HG12 VAL A 23 -1.584 1.930 4.396 1.00 1.96 H new ATOM 0 HG13 VAL A 23 -0.198 2.997 4.725 1.00 1.96 H new ATOM 0 HG21 VAL A 23 -1.911 5.463 5.391 1.00 2.01 H new ATOM 0 HG22 VAL A 23 -0.495 5.548 4.315 1.00 2.01 H new ATOM 0 HG23 VAL A 23 -2.081 6.120 3.746 1.00 2.01 H new ATOM 345 N ASP A 24 0.397 5.018 1.382 1.00 0.31 N ATOM 346 CA ASP A 24 1.770 5.334 1.058 1.00 0.46 C ATOM 347 C ASP A 24 2.336 6.340 2.040 1.00 0.37 C ATOM 348 O ASP A 24 1.794 7.425 2.207 1.00 0.37 O ATOM 349 CB ASP A 24 1.859 5.875 -0.368 1.00 0.89 C ATOM 350 CG ASP A 24 3.258 6.320 -0.716 1.00 1.10 C ATOM 351 OD1 ASP A 24 4.205 5.580 -0.408 1.00 1.38 O ATOM 352 OD2 ASP A 24 3.416 7.419 -1.286 1.00 1.28 O ATOM 0 H ASP A 24 -0.289 5.598 0.900 1.00 0.31 H new ATOM 0 HA ASP A 24 2.362 4.421 1.128 1.00 0.46 H new ATOM 0 HB2 ASP A 24 1.539 5.104 -1.069 1.00 0.89 H new ATOM 0 HB3 ASP A 24 1.173 6.714 -0.481 1.00 0.89 H new ATOM 357 N HIS A 25 3.408 5.953 2.707 1.00 0.46 N ATOM 358 CA HIS A 25 4.103 6.832 3.642 1.00 0.47 C ATOM 359 C HIS A 25 5.056 7.737 2.874 1.00 0.43 C ATOM 360 O HIS A 25 5.444 8.803 3.347 1.00 0.41 O ATOM 361 CB HIS A 25 4.892 6.018 4.680 1.00 0.69 C ATOM 362 CG HIS A 25 4.061 5.093 5.520 1.00 0.70 C ATOM 363 ND1 HIS A 25 4.179 5.019 6.892 1.00 1.05 N ATOM 364 CD2 HIS A 25 3.123 4.176 5.178 1.00 0.61 C ATOM 365 CE1 HIS A 25 3.352 4.099 7.353 1.00 1.04 C ATOM 366 NE2 HIS A 25 2.701 3.573 6.336 1.00 0.72 N ATOM 0 H HIS A 25 3.823 5.026 2.620 1.00 0.46 H new ATOM 0 HA HIS A 25 3.361 7.433 4.168 1.00 0.47 H new ATOM 0 HB2 HIS A 25 5.650 5.432 4.161 1.00 0.69 H new ATOM 0 HB3 HIS A 25 5.419 6.709 5.338 1.00 0.69 H new ATOM 0 HD1 HIS A 25 4.807 5.586 7.461 1.00 1.05 H new ATOM 0 HD2 HIS A 25 2.773 3.960 4.179 1.00 0.61 H new ATOM 0 HE1 HIS A 25 3.230 3.824 8.390 1.00 1.04 H new ATOM 375 N ASN A 26 5.410 7.295 1.676 1.00 0.59 N ATOM 376 CA ASN A 26 6.371 7.992 0.829 1.00 0.71 C ATOM 377 C ASN A 26 5.846 9.367 0.393 1.00 0.61 C ATOM 378 O ASN A 26 6.540 10.374 0.525 1.00 0.59 O ATOM 379 CB ASN A 26 6.722 7.087 -0.369 1.00 0.96 C ATOM 380 CG ASN A 26 7.067 7.838 -1.638 1.00 1.31 C ATOM 381 OD1 ASN A 26 8.202 8.277 -1.832 1.00 1.52 O ATOM 382 ND2 ASN A 26 6.089 7.960 -2.528 1.00 1.50 N ATOM 0 H ASN A 26 5.038 6.440 1.261 1.00 0.59 H new ATOM 0 HA ASN A 26 7.281 8.191 1.394 1.00 0.71 H new ATOM 0 HB2 ASN A 26 7.565 6.453 -0.095 1.00 0.96 H new ATOM 0 HB3 ASN A 26 5.878 6.426 -0.570 1.00 0.96 H new ATOM 0 HD21 ASN A 26 6.263 8.433 -3.415 1.00 1.50 H new ATOM 0 HD22 ASN A 26 5.164 7.581 -2.325 1.00 1.50 H new ATOM 389 N SER A 27 4.624 9.411 -0.116 1.00 0.67 N ATOM 390 CA SER A 27 3.999 10.673 -0.489 1.00 0.77 C ATOM 391 C SER A 27 2.831 10.990 0.436 1.00 0.72 C ATOM 392 O SER A 27 2.181 12.025 0.291 1.00 0.95 O ATOM 393 CB SER A 27 3.516 10.611 -1.938 1.00 1.09 C ATOM 394 OG SER A 27 4.573 10.237 -2.798 1.00 1.92 O ATOM 0 H SER A 27 4.045 8.588 -0.281 1.00 0.67 H new ATOM 0 HA SER A 27 4.741 11.466 -0.393 1.00 0.77 H new ATOM 0 HB2 SER A 27 2.699 9.895 -2.024 1.00 1.09 H new ATOM 0 HB3 SER A 27 3.122 11.582 -2.238 1.00 1.09 H new ATOM 0 HG SER A 27 4.246 10.200 -3.721 1.00 1.92 H new ATOM 400 N LYS A 28 2.592 10.098 1.393 1.00 0.52 N ATOM 401 CA LYS A 28 1.479 10.224 2.336 1.00 0.64 C ATOM 402 C LYS A 28 0.139 10.337 1.612 1.00 0.98 C ATOM 403 O LYS A 28 -0.421 11.430 1.469 1.00 1.21 O ATOM 404 CB LYS A 28 1.666 11.405 3.300 1.00 0.82 C ATOM 405 CG LYS A 28 2.785 11.207 4.313 1.00 0.75 C ATOM 406 CD LYS A 28 4.148 11.616 3.766 1.00 1.46 C ATOM 407 CE LYS A 28 4.343 13.130 3.782 1.00 1.85 C ATOM 408 NZ LYS A 28 3.621 13.824 2.677 1.00 2.58 N ATOM 0 H LYS A 28 3.164 9.266 1.539 1.00 0.52 H new ATOM 0 HA LYS A 28 1.474 9.309 2.929 1.00 0.64 H new ATOM 0 HB2 LYS A 28 1.870 12.305 2.720 1.00 0.82 H new ATOM 0 HB3 LYS A 28 0.732 11.575 3.835 1.00 0.82 H new ATOM 0 HG2 LYS A 28 2.567 11.789 5.208 1.00 0.75 H new ATOM 0 HG3 LYS A 28 2.817 10.160 4.614 1.00 0.75 H new ATOM 0 HD2 LYS A 28 4.932 11.144 4.358 1.00 1.46 H new ATOM 0 HD3 LYS A 28 4.254 11.248 2.745 1.00 1.46 H new ATOM 0 HE2 LYS A 28 3.998 13.525 4.738 1.00 1.85 H new ATOM 0 HE3 LYS A 28 5.407 13.354 3.710 1.00 1.85 H new ATOM 0 HZ1 LYS A 28 4.190 14.627 2.341 1.00 2.58 H new ATOM 0 HZ2 LYS A 28 3.464 13.159 1.893 1.00 2.58 H new ATOM 0 HZ3 LYS A 28 2.704 14.171 3.025 1.00 2.58 H new ATOM 422 N THR A 29 -0.358 9.205 1.132 1.00 1.20 N ATOM 423 CA THR A 29 -1.652 9.160 0.474 1.00 1.66 C ATOM 424 C THR A 29 -2.228 7.744 0.476 1.00 1.20 C ATOM 425 O THR A 29 -1.509 6.767 0.281 1.00 0.65 O ATOM 426 CB THR A 29 -1.571 9.682 -0.980 1.00 2.17 C ATOM 427 OG1 THR A 29 -2.850 9.568 -1.615 1.00 3.10 O ATOM 428 CG2 THR A 29 -0.528 8.920 -1.790 1.00 1.68 C ATOM 0 H THR A 29 0.118 8.305 1.187 1.00 1.20 H new ATOM 0 HA THR A 29 -2.315 9.813 1.042 1.00 1.66 H new ATOM 0 HB THR A 29 -1.273 10.730 -0.940 1.00 2.17 H new ATOM 0 HG1 THR A 29 -2.790 9.902 -2.534 1.00 3.10 H new ATOM 0 HG21 THR A 29 -0.498 9.313 -2.806 1.00 1.68 H new ATOM 0 HG22 THR A 29 0.451 9.039 -1.326 1.00 1.68 H new ATOM 0 HG23 THR A 29 -0.790 7.862 -1.818 1.00 1.68 H new ATOM 436 N THR A 30 -3.526 7.643 0.727 1.00 1.67 N ATOM 437 CA THR A 30 -4.230 6.379 0.631 1.00 1.54 C ATOM 438 C THR A 30 -4.811 6.206 -0.770 1.00 1.27 C ATOM 439 O THR A 30 -5.829 6.814 -1.112 1.00 2.23 O ATOM 440 CB THR A 30 -5.362 6.294 1.670 1.00 2.60 C ATOM 441 OG1 THR A 30 -5.627 7.598 2.211 1.00 3.45 O ATOM 442 CG2 THR A 30 -5.003 5.328 2.787 1.00 2.87 C ATOM 0 H THR A 30 -4.114 8.430 1.001 1.00 1.67 H new ATOM 0 HA THR A 30 -3.515 5.581 0.831 1.00 1.54 H new ATOM 0 HB THR A 30 -6.258 5.921 1.173 1.00 2.60 H new ATOM 0 HG1 THR A 30 -6.349 7.538 2.870 1.00 3.45 H new ATOM 0 HG21 THR A 30 -5.819 5.286 3.508 1.00 2.87 H new ATOM 0 HG22 THR A 30 -4.836 4.335 2.370 1.00 2.87 H new ATOM 0 HG23 THR A 30 -4.096 5.669 3.286 1.00 2.87 H new ATOM 450 N THR A 31 -4.160 5.390 -1.580 1.00 0.54 N ATOM 451 CA THR A 31 -4.574 5.207 -2.959 1.00 0.73 C ATOM 452 C THR A 31 -4.128 3.839 -3.458 1.00 0.49 C ATOM 453 O THR A 31 -3.528 3.059 -2.712 1.00 1.28 O ATOM 454 CB THR A 31 -3.996 6.327 -3.861 1.00 1.83 C ATOM 455 OG1 THR A 31 -4.570 6.270 -5.172 1.00 2.65 O ATOM 456 CG2 THR A 31 -2.482 6.224 -3.968 1.00 2.33 C ATOM 0 H THR A 31 -3.343 4.844 -1.307 1.00 0.54 H new ATOM 0 HA THR A 31 -5.662 5.264 -3.005 1.00 0.73 H new ATOM 0 HB THR A 31 -4.250 7.280 -3.397 1.00 1.83 H new ATOM 0 HG1 THR A 31 -4.194 6.986 -5.725 1.00 2.65 H new ATOM 0 HG21 THR A 31 -2.107 7.023 -4.607 1.00 2.33 H new ATOM 0 HG22 THR A 31 -2.040 6.315 -2.976 1.00 2.33 H new ATOM 0 HG23 THR A 31 -2.212 5.259 -4.398 1.00 2.33 H new ATOM 464 N TRP A 32 -4.424 3.539 -4.707 1.00 0.69 N ATOM 465 CA TRP A 32 -4.044 2.264 -5.285 1.00 0.54 C ATOM 466 C TRP A 32 -2.791 2.448 -6.130 1.00 0.41 C ATOM 467 O TRP A 32 -2.857 2.895 -7.273 1.00 0.49 O ATOM 468 CB TRP A 32 -5.195 1.707 -6.135 1.00 0.71 C ATOM 469 CG TRP A 32 -6.507 1.611 -5.394 1.00 1.23 C ATOM 470 CD1 TRP A 32 -7.326 2.649 -5.040 1.00 2.50 C ATOM 471 CD2 TRP A 32 -7.156 0.417 -4.925 1.00 0.67 C ATOM 472 NE1 TRP A 32 -8.433 2.174 -4.380 1.00 2.66 N ATOM 473 CE2 TRP A 32 -8.355 0.810 -4.296 1.00 1.50 C ATOM 474 CE3 TRP A 32 -6.841 -0.945 -4.971 1.00 1.04 C ATOM 475 CZ2 TRP A 32 -9.235 -0.105 -3.726 1.00 1.23 C ATOM 476 CZ3 TRP A 32 -7.718 -1.851 -4.401 1.00 1.39 C ATOM 477 CH2 TRP A 32 -8.901 -1.427 -3.787 1.00 0.74 C ATOM 0 H TRP A 32 -4.926 4.160 -5.341 1.00 0.69 H new ATOM 0 HA TRP A 32 -3.833 1.550 -4.489 1.00 0.54 H new ATOM 0 HB2 TRP A 32 -5.328 2.342 -7.011 1.00 0.71 H new ATOM 0 HB3 TRP A 32 -4.920 0.717 -6.498 1.00 0.71 H new ATOM 0 HD1 TRP A 32 -7.130 3.690 -5.249 1.00 2.50 H new ATOM 0 HE1 TRP A 32 -9.192 2.747 -4.011 1.00 2.66 H new ATOM 0 HE3 TRP A 32 -5.930 -1.283 -5.443 1.00 1.04 H new ATOM 0 HZ2 TRP A 32 -10.150 0.219 -3.252 1.00 1.23 H new ATOM 0 HZ3 TRP A 32 -7.485 -2.905 -4.431 1.00 1.39 H new ATOM 0 HH2 TRP A 32 -9.564 -2.161 -3.352 1.00 0.74 H new ATOM 488 N SER A 33 -1.644 2.149 -5.544 1.00 0.37 N ATOM 489 CA SER A 33 -0.375 2.268 -6.239 1.00 0.43 C ATOM 490 C SER A 33 0.480 1.043 -5.978 1.00 0.42 C ATOM 491 O SER A 33 0.346 0.402 -4.936 1.00 0.53 O ATOM 492 CB SER A 33 0.361 3.526 -5.780 1.00 0.63 C ATOM 493 OG SER A 33 1.513 3.770 -6.572 1.00 1.07 O ATOM 0 H SER A 33 -1.567 1.820 -4.582 1.00 0.37 H new ATOM 0 HA SER A 33 -0.568 2.343 -7.309 1.00 0.43 H new ATOM 0 HB2 SER A 33 -0.310 4.383 -5.837 1.00 0.63 H new ATOM 0 HB3 SER A 33 0.652 3.418 -4.735 1.00 0.63 H new ATOM 0 HG SER A 33 1.962 4.582 -6.255 1.00 1.07 H new ATOM 499 N LYS A 34 1.350 0.712 -6.918 1.00 0.45 N ATOM 500 CA LYS A 34 2.302 -0.356 -6.698 1.00 0.53 C ATOM 501 C LYS A 34 3.522 0.164 -5.951 1.00 0.55 C ATOM 502 O LYS A 34 4.046 1.236 -6.261 1.00 0.62 O ATOM 503 CB LYS A 34 2.715 -1.027 -8.008 1.00 0.74 C ATOM 504 CG LYS A 34 1.968 -2.324 -8.267 1.00 1.42 C ATOM 505 CD LYS A 34 2.519 -3.071 -9.467 1.00 1.90 C ATOM 506 CE LYS A 34 1.930 -4.474 -9.563 1.00 2.68 C ATOM 507 NZ LYS A 34 2.171 -5.268 -8.322 1.00 3.50 N ATOM 0 H LYS A 34 1.414 1.164 -7.830 1.00 0.45 H new ATOM 0 HA LYS A 34 1.813 -1.113 -6.085 1.00 0.53 H new ATOM 0 HB2 LYS A 34 2.537 -0.339 -8.835 1.00 0.74 H new ATOM 0 HB3 LYS A 34 3.786 -1.228 -7.986 1.00 0.74 H new ATOM 0 HG2 LYS A 34 2.031 -2.960 -7.384 1.00 1.42 H new ATOM 0 HG3 LYS A 34 0.912 -2.107 -8.429 1.00 1.42 H new ATOM 0 HD2 LYS A 34 2.294 -2.517 -10.378 1.00 1.90 H new ATOM 0 HD3 LYS A 34 3.605 -3.134 -9.392 1.00 1.90 H new ATOM 0 HE2 LYS A 34 0.858 -4.405 -9.747 1.00 2.68 H new ATOM 0 HE3 LYS A 34 2.367 -4.993 -10.416 1.00 2.68 H new ATOM 0 HZ1 LYS A 34 2.424 -6.244 -8.578 1.00 3.50 H new ATOM 0 HZ2 LYS A 34 2.949 -4.839 -7.781 1.00 3.50 H new ATOM 0 HZ3 LYS A 34 1.308 -5.275 -7.742 1.00 3.50 H new ATOM 521 N PRO A 35 3.944 -0.594 -4.930 1.00 0.60 N ATOM 522 CA PRO A 35 5.093 -0.280 -4.080 1.00 0.67 C ATOM 523 C PRO A 35 6.320 0.230 -4.834 1.00 0.76 C ATOM 524 O PRO A 35 6.531 -0.098 -6.005 1.00 0.91 O ATOM 525 CB PRO A 35 5.442 -1.622 -3.429 1.00 0.84 C ATOM 526 CG PRO A 35 4.327 -2.572 -3.737 1.00 0.69 C ATOM 527 CD PRO A 35 3.271 -1.817 -4.491 1.00 0.71 C ATOM 0 HA PRO A 35 4.832 0.523 -3.391 1.00 0.67 H new ATOM 0 HB2 PRO A 35 6.388 -2.002 -3.816 1.00 0.84 H new ATOM 0 HB3 PRO A 35 5.561 -1.507 -2.352 1.00 0.84 H new ATOM 0 HG2 PRO A 35 4.693 -3.410 -4.330 1.00 0.69 H new ATOM 0 HG3 PRO A 35 3.915 -2.988 -2.817 1.00 0.69 H new ATOM 0 HD2 PRO A 35 2.899 -2.393 -5.339 1.00 0.71 H new ATOM 0 HD3 PRO A 35 2.413 -1.593 -3.857 1.00 0.71 H new