USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=12 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 :FLIP amide:sc= 0.963 F(o=-0.24,f=2.1) USER MOD Set 1.2: A 27 SER OG : rot 73:sc= 1.13 USER MOD Single : A 13 LYS NZ :NH3+ 156:sc= 0.426 (180deg=0.193) USER MOD Single : A 14 GLN :FLIP amide:sc= -1.63! C(o=-2.8!,f=-1.6!) USER MOD Single : A 20 SER OG : rot 180:sc= -0.0342 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0.256 K(o=0.26,f=-5.4!) USER MOD Single : A 28 LYS NZ :NH3+ -164:sc= -0.031 (180deg=-0.237) USER MOD Single : A 29 THR OG1 : rot 108:sc= -0.355! USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0771 USER MOD Single : A 31 THR OG1 : rot -122:sc= -3.17! USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N PRO A 7 6.242 -2.870 1.710 1.00 0.83 N ATOM 70 CA PRO A 7 7.382 -2.145 1.125 1.00 0.65 C ATOM 71 C PRO A 7 7.646 -0.813 1.832 1.00 0.67 C ATOM 72 O PRO A 7 6.741 -0.258 2.448 1.00 0.62 O ATOM 73 CB PRO A 7 6.959 -1.909 -0.334 1.00 0.52 C ATOM 74 CG PRO A 7 5.533 -2.340 -0.418 1.00 0.83 C ATOM 75 CD PRO A 7 5.344 -3.364 0.658 1.00 1.04 C ATOM 0 HA PRO A 7 8.311 -2.707 1.220 1.00 0.65 H new ATOM 0 HB2 PRO A 7 7.067 -0.859 -0.608 1.00 0.52 H new ATOM 0 HB3 PRO A 7 7.582 -2.483 -1.020 1.00 0.52 H new ATOM 0 HG2 PRO A 7 4.861 -1.494 -0.273 1.00 0.83 H new ATOM 0 HG3 PRO A 7 5.310 -2.760 -1.399 1.00 0.83 H new ATOM 0 HD2 PRO A 7 4.309 -3.415 0.996 1.00 1.04 H new ATOM 0 HD3 PRO A 7 5.619 -4.364 0.323 1.00 1.04 H new ATOM 83 N PRO A 8 8.895 -0.305 1.738 1.00 0.96 N ATOM 84 CA PRO A 8 9.382 0.881 2.465 1.00 1.13 C ATOM 85 C PRO A 8 8.327 1.963 2.732 1.00 1.06 C ATOM 86 O PRO A 8 8.093 2.835 1.899 1.00 1.14 O ATOM 87 CB PRO A 8 10.459 1.412 1.529 1.00 1.39 C ATOM 88 CG PRO A 8 11.049 0.187 0.910 1.00 1.49 C ATOM 89 CD PRO A 8 9.961 -0.865 0.889 1.00 1.24 C ATOM 0 HA PRO A 8 9.715 0.614 3.468 1.00 1.13 H new ATOM 0 HB2 PRO A 8 10.038 2.075 0.774 1.00 1.39 H new ATOM 0 HB3 PRO A 8 11.211 1.984 2.072 1.00 1.39 H new ATOM 0 HG2 PRO A 8 11.402 0.397 -0.100 1.00 1.49 H new ATOM 0 HG3 PRO A 8 11.909 -0.159 1.483 1.00 1.49 H new ATOM 0 HD2 PRO A 8 9.606 -1.050 -0.125 1.00 1.24 H new ATOM 0 HD3 PRO A 8 10.321 -1.817 1.279 1.00 1.24 H new ATOM 97 N GLY A 9 7.680 1.864 3.891 1.00 1.07 N ATOM 98 CA GLY A 9 6.766 2.897 4.350 1.00 1.24 C ATOM 99 C GLY A 9 5.398 2.858 3.694 1.00 1.02 C ATOM 100 O GLY A 9 4.618 3.798 3.825 1.00 1.28 O ATOM 0 H GLY A 9 7.775 1.074 4.529 1.00 1.07 H new ATOM 0 HA2 GLY A 9 6.641 2.802 5.429 1.00 1.24 H new ATOM 0 HA3 GLY A 9 7.217 3.872 4.166 1.00 1.24 H new ATOM 104 N TRP A 10 5.092 1.781 3.008 1.00 0.68 N ATOM 105 CA TRP A 10 3.777 1.617 2.417 1.00 0.51 C ATOM 106 C TRP A 10 2.856 0.897 3.395 1.00 0.49 C ATOM 107 O TRP A 10 3.290 0.025 4.147 1.00 0.68 O ATOM 108 CB TRP A 10 3.880 0.867 1.085 1.00 0.39 C ATOM 109 CG TRP A 10 4.532 1.683 0.008 1.00 0.96 C ATOM 110 CD1 TRP A 10 5.867 1.910 -0.160 1.00 1.71 C ATOM 111 CD2 TRP A 10 3.869 2.385 -1.048 1.00 1.00 C ATOM 112 NE1 TRP A 10 6.074 2.719 -1.252 1.00 2.22 N ATOM 113 CE2 TRP A 10 4.861 3.021 -1.815 1.00 1.77 C ATOM 114 CE3 TRP A 10 2.534 2.537 -1.419 1.00 0.67 C ATOM 115 CZ2 TRP A 10 4.551 3.797 -2.933 1.00 2.02 C ATOM 116 CZ3 TRP A 10 2.227 3.308 -2.525 1.00 0.89 C ATOM 117 CH2 TRP A 10 3.233 3.927 -3.273 1.00 1.50 C ATOM 0 H TRP A 10 5.732 1.004 2.844 1.00 0.68 H new ATOM 0 HA TRP A 10 3.350 2.598 2.209 1.00 0.51 H new ATOM 0 HB2 TRP A 10 4.448 -0.051 1.233 1.00 0.39 H new ATOM 0 HB3 TRP A 10 2.882 0.575 0.759 1.00 0.39 H new ATOM 0 HD1 TRP A 10 6.647 1.512 0.472 1.00 1.71 H new ATOM 0 HE1 TRP A 10 6.981 3.042 -1.588 1.00 2.22 H new ATOM 0 HE3 TRP A 10 1.750 2.059 -0.850 1.00 0.67 H new ATOM 0 HZ2 TRP A 10 5.326 4.279 -3.510 1.00 2.02 H new ATOM 0 HZ3 TRP A 10 1.194 3.434 -2.815 1.00 0.89 H new ATOM 0 HH2 TRP A 10 2.964 4.519 -4.135 1.00 1.50 H new ATOM 128 N GLU A 11 1.590 1.288 3.407 1.00 0.47 N ATOM 129 CA GLU A 11 0.636 0.752 4.363 1.00 0.55 C ATOM 130 C GLU A 11 -0.499 0.030 3.637 1.00 0.39 C ATOM 131 O GLU A 11 -1.294 0.657 2.935 1.00 0.49 O ATOM 132 CB GLU A 11 0.073 1.900 5.196 1.00 0.80 C ATOM 133 CG GLU A 11 -0.484 1.488 6.542 1.00 1.03 C ATOM 134 CD GLU A 11 0.583 0.974 7.488 1.00 1.15 C ATOM 135 OE1 GLU A 11 1.394 1.786 7.975 1.00 1.30 O ATOM 136 OE2 GLU A 11 0.620 -0.249 7.733 1.00 1.59 O ATOM 0 H GLU A 11 1.200 1.976 2.763 1.00 0.47 H new ATOM 0 HA GLU A 11 1.139 0.035 5.012 1.00 0.55 H new ATOM 0 HB2 GLU A 11 0.860 2.637 5.354 1.00 0.80 H new ATOM 0 HB3 GLU A 11 -0.715 2.392 4.626 1.00 0.80 H new ATOM 0 HG2 GLU A 11 -0.987 2.341 6.998 1.00 1.03 H new ATOM 0 HG3 GLU A 11 -1.237 0.714 6.397 1.00 1.03 H new ATOM 143 N GLU A 12 -0.566 -1.283 3.805 1.00 0.37 N ATOM 144 CA GLU A 12 -1.615 -2.084 3.183 1.00 0.36 C ATOM 145 C GLU A 12 -2.730 -2.346 4.174 1.00 0.37 C ATOM 146 O GLU A 12 -2.523 -3.006 5.196 1.00 0.44 O ATOM 147 CB GLU A 12 -1.080 -3.426 2.678 1.00 0.43 C ATOM 148 CG GLU A 12 -2.124 -4.236 1.921 1.00 0.65 C ATOM 149 CD GLU A 12 -1.765 -5.704 1.790 1.00 0.64 C ATOM 150 OE1 GLU A 12 -0.873 -6.030 0.971 1.00 1.04 O ATOM 151 OE2 GLU A 12 -2.357 -6.535 2.503 1.00 0.94 O ATOM 0 H GLU A 12 0.095 -1.819 4.368 1.00 0.37 H new ATOM 0 HA GLU A 12 -1.992 -1.516 2.332 1.00 0.36 H new ATOM 0 HB2 GLU A 12 -0.224 -3.248 2.027 1.00 0.43 H new ATOM 0 HB3 GLU A 12 -0.720 -4.009 3.525 1.00 0.43 H new ATOM 0 HG2 GLU A 12 -3.083 -4.148 2.432 1.00 0.65 H new ATOM 0 HG3 GLU A 12 -2.253 -3.810 0.926 1.00 0.65 H new ATOM 158 N LYS A 13 -3.903 -1.816 3.881 1.00 0.35 N ATOM 159 CA LYS A 13 -5.078 -2.062 4.700 1.00 0.39 C ATOM 160 C LYS A 13 -6.215 -2.501 3.799 1.00 0.37 C ATOM 161 O LYS A 13 -6.370 -1.982 2.700 1.00 0.46 O ATOM 162 CB LYS A 13 -5.492 -0.813 5.487 1.00 0.46 C ATOM 163 CG LYS A 13 -4.371 -0.209 6.316 1.00 0.62 C ATOM 164 CD LYS A 13 -3.779 -1.211 7.298 1.00 0.79 C ATOM 165 CE LYS A 13 -2.425 -0.736 7.781 1.00 1.00 C ATOM 166 NZ LYS A 13 -1.715 -1.751 8.601 1.00 1.62 N ATOM 0 H LYS A 13 -4.069 -1.209 3.078 1.00 0.35 H new ATOM 0 HA LYS A 13 -4.840 -2.842 5.424 1.00 0.39 H new ATOM 0 HB2 LYS A 13 -5.860 -0.061 4.789 1.00 0.46 H new ATOM 0 HB3 LYS A 13 -6.321 -1.069 6.147 1.00 0.46 H new ATOM 0 HG2 LYS A 13 -3.586 0.155 5.653 1.00 0.62 H new ATOM 0 HG3 LYS A 13 -4.750 0.654 6.864 1.00 0.62 H new ATOM 0 HD2 LYS A 13 -4.451 -1.339 8.147 1.00 0.79 H new ATOM 0 HD3 LYS A 13 -3.681 -2.185 6.819 1.00 0.79 H new ATOM 0 HE2 LYS A 13 -1.809 -0.476 6.920 1.00 1.00 H new ATOM 0 HE3 LYS A 13 -2.553 0.173 8.368 1.00 1.00 H new ATOM 0 HZ1 LYS A 13 -0.691 -1.572 8.565 1.00 1.62 H new ATOM 0 HZ2 LYS A 13 -2.042 -1.692 9.586 1.00 1.62 H new ATOM 0 HZ3 LYS A 13 -1.914 -2.701 8.227 1.00 1.62 H new ATOM 180 N GLN A 14 -7.001 -3.456 4.247 1.00 0.35 N ATOM 181 CA GLN A 14 -8.084 -3.969 3.431 1.00 0.38 C ATOM 182 C GLN A 14 -9.415 -3.397 3.894 1.00 0.45 C ATOM 183 O GLN A 14 -9.729 -3.388 5.087 1.00 0.61 O ATOM 184 CB GLN A 14 -8.100 -5.510 3.418 1.00 0.43 C ATOM 185 CG GLN A 14 -8.459 -6.171 4.742 1.00 0.96 C ATOM 186 CD GLN A 14 -7.511 -5.817 5.882 1.00 1.01 C ATOM 187 OE1 GLN A 14 -7.833 -4.763 6.621 1.00 1.55 O flip ATOM 188 NE2 GLN A 14 -6.500 -6.483 6.097 1.00 0.96 N flip ATOM 0 H GLN A 14 -6.913 -3.892 5.165 1.00 0.35 H new ATOM 0 HA GLN A 14 -7.918 -3.646 2.403 1.00 0.38 H new ATOM 0 HB2 GLN A 14 -8.810 -5.843 2.661 1.00 0.43 H new ATOM 0 HB3 GLN A 14 -7.116 -5.864 3.110 1.00 0.43 H new ATOM 0 HG2 GLN A 14 -9.472 -5.880 5.020 1.00 0.96 H new ATOM 0 HG3 GLN A 14 -8.464 -7.253 4.608 1.00 0.96 H new ATOM 0 HE21 GLN A 14 -6.284 -7.287 5.508 1.00 0.96 H new ATOM 0 HE22 GLN A 14 -5.877 -6.231 6.864 1.00 0.96 H new ATOM 197 N ASP A 15 -10.164 -2.881 2.938 1.00 0.63 N ATOM 198 CA ASP A 15 -11.468 -2.291 3.194 1.00 0.69 C ATOM 199 C ASP A 15 -12.451 -3.365 3.657 1.00 1.52 C ATOM 200 O ASP A 15 -12.228 -4.554 3.433 1.00 2.16 O ATOM 201 CB ASP A 15 -11.967 -1.619 1.907 1.00 0.85 C ATOM 202 CG ASP A 15 -13.194 -0.752 2.107 1.00 1.82 C ATOM 203 OD1 ASP A 15 -14.291 -1.305 2.318 1.00 2.58 O ATOM 204 OD2 ASP A 15 -13.057 0.482 2.092 1.00 2.34 O ATOM 0 H ASP A 15 -9.885 -2.858 1.957 1.00 0.63 H new ATOM 0 HA ASP A 15 -11.388 -1.545 3.985 1.00 0.69 H new ATOM 0 HB2 ASP A 15 -11.165 -1.008 1.493 1.00 0.85 H new ATOM 0 HB3 ASP A 15 -12.194 -2.389 1.170 1.00 0.85 H new ATOM 209 N ASP A 16 -13.535 -2.949 4.299 1.00 1.82 N ATOM 210 CA ASP A 16 -14.567 -3.879 4.750 1.00 2.49 C ATOM 211 C ASP A 16 -15.218 -4.561 3.551 1.00 2.10 C ATOM 212 O ASP A 16 -15.733 -5.678 3.650 1.00 2.64 O ATOM 213 CB ASP A 16 -15.623 -3.145 5.578 1.00 3.13 C ATOM 214 CG ASP A 16 -16.691 -4.073 6.124 1.00 3.66 C ATOM 215 OD1 ASP A 16 -16.471 -4.683 7.187 1.00 4.05 O ATOM 216 OD2 ASP A 16 -17.760 -4.200 5.485 1.00 4.07 O ATOM 0 H ASP A 16 -13.724 -1.971 4.520 1.00 1.82 H new ATOM 0 HA ASP A 16 -14.101 -4.638 5.378 1.00 2.49 H new ATOM 0 HB2 ASP A 16 -15.136 -2.632 6.407 1.00 3.13 H new ATOM 0 HB3 ASP A 16 -16.094 -2.379 4.961 1.00 3.13 H new ATOM 221 N ARG A 17 -15.165 -3.882 2.411 1.00 1.36 N ATOM 222 CA ARG A 17 -15.666 -4.423 1.151 1.00 1.21 C ATOM 223 C ARG A 17 -14.702 -5.479 0.601 1.00 1.22 C ATOM 224 O ARG A 17 -14.933 -6.060 -0.460 1.00 1.90 O ATOM 225 CB ARG A 17 -15.850 -3.287 0.142 1.00 1.13 C ATOM 226 CG ARG A 17 -16.737 -2.162 0.661 1.00 1.48 C ATOM 227 CD ARG A 17 -16.516 -0.868 -0.101 1.00 2.03 C ATOM 228 NE ARG A 17 -17.224 -0.824 -1.379 1.00 2.32 N ATOM 229 CZ ARG A 17 -16.952 0.056 -2.340 1.00 2.86 C ATOM 230 NH1 ARG A 17 -15.894 0.854 -2.240 1.00 3.27 N ATOM 231 NH2 ARG A 17 -17.728 0.130 -3.412 1.00 3.41 N ATOM 0 H ARG A 17 -14.775 -2.943 2.333 1.00 1.36 H new ATOM 0 HA ARG A 17 -16.629 -4.902 1.326 1.00 1.21 H new ATOM 0 HB2 ARG A 17 -14.873 -2.880 -0.119 1.00 1.13 H new ATOM 0 HB3 ARG A 17 -16.283 -3.689 -0.774 1.00 1.13 H new ATOM 0 HG2 ARG A 17 -17.783 -2.457 0.579 1.00 1.48 H new ATOM 0 HG3 ARG A 17 -16.534 -1.999 1.719 1.00 1.48 H new ATOM 0 HD2 ARG A 17 -16.841 -0.030 0.516 1.00 2.03 H new ATOM 0 HD3 ARG A 17 -15.449 -0.737 -0.280 1.00 2.03 H new ATOM 0 HE ARG A 17 -17.966 -1.504 -1.543 1.00 2.32 H new ATOM 0 HH11 ARG A 17 -15.285 0.794 -1.424 1.00 3.27 H new ATOM 0 HH12 ARG A 17 -15.691 1.526 -2.980 1.00 3.27 H new ATOM 0 HH21 ARG A 17 -18.535 -0.488 -3.501 1.00 3.41 H new ATOM 0 HH22 ARG A 17 -17.518 0.805 -4.148 1.00 3.41 H new ATOM 245 N GLY A 18 -13.605 -5.700 1.326 1.00 0.78 N ATOM 246 CA GLY A 18 -12.651 -6.741 0.973 1.00 0.86 C ATOM 247 C GLY A 18 -11.577 -6.268 0.015 1.00 0.69 C ATOM 248 O GLY A 18 -10.777 -7.063 -0.471 1.00 0.97 O ATOM 0 H GLY A 18 -13.359 -5.169 2.161 1.00 0.78 H new ATOM 0 HA2 GLY A 18 -12.179 -7.115 1.881 1.00 0.86 H new ATOM 0 HA3 GLY A 18 -13.186 -7.578 0.524 1.00 0.86 H new ATOM 252 N ARG A 19 -11.560 -4.977 -0.272 1.00 0.47 N ATOM 253 CA ARG A 19 -10.553 -4.411 -1.154 1.00 0.51 C ATOM 254 C ARG A 19 -9.281 -4.086 -0.373 1.00 0.37 C ATOM 255 O ARG A 19 -9.255 -3.142 0.411 1.00 0.38 O ATOM 256 CB ARG A 19 -11.089 -3.144 -1.817 1.00 0.77 C ATOM 257 CG ARG A 19 -12.026 -3.378 -2.994 1.00 1.08 C ATOM 258 CD ARG A 19 -13.015 -4.505 -2.755 1.00 1.48 C ATOM 259 NE ARG A 19 -13.972 -4.637 -3.858 1.00 2.10 N ATOM 260 CZ ARG A 19 -14.736 -5.708 -4.077 1.00 3.01 C ATOM 261 NH1 ARG A 19 -14.658 -6.768 -3.277 1.00 3.51 N ATOM 262 NH2 ARG A 19 -15.593 -5.705 -5.093 1.00 3.82 N ATOM 0 H ARG A 19 -12.232 -4.301 0.093 1.00 0.47 H new ATOM 0 HA ARG A 19 -10.315 -5.146 -1.923 1.00 0.51 H new ATOM 0 HB2 ARG A 19 -11.614 -2.554 -1.066 1.00 0.77 H new ATOM 0 HB3 ARG A 19 -10.244 -2.546 -2.158 1.00 0.77 H new ATOM 0 HG2 ARG A 19 -12.575 -2.459 -3.202 1.00 1.08 H new ATOM 0 HG3 ARG A 19 -11.435 -3.604 -3.882 1.00 1.08 H new ATOM 0 HD2 ARG A 19 -12.473 -5.443 -2.630 1.00 1.48 H new ATOM 0 HD3 ARG A 19 -13.555 -4.323 -1.826 1.00 1.48 H new ATOM 0 HE ARG A 19 -14.060 -3.853 -4.505 1.00 2.10 H new ATOM 0 HH11 ARG A 19 -14.010 -6.766 -2.489 1.00 3.51 H new ATOM 0 HH12 ARG A 19 -15.246 -7.583 -3.452 1.00 3.51 H new ATOM 0 HH21 ARG A 19 -15.663 -4.887 -5.699 1.00 3.82 H new ATOM 0 HH22 ARG A 19 -16.181 -6.520 -5.267 1.00 3.82 H new ATOM 276 N SER A 20 -8.234 -4.869 -0.581 1.00 0.43 N ATOM 277 CA SER A 20 -6.961 -4.608 0.073 1.00 0.44 C ATOM 278 C SER A 20 -6.214 -3.513 -0.674 1.00 0.45 C ATOM 279 O SER A 20 -5.756 -3.723 -1.798 1.00 0.55 O ATOM 280 CB SER A 20 -6.122 -5.887 0.127 1.00 0.57 C ATOM 281 OG SER A 20 -6.792 -6.910 0.849 1.00 1.46 O ATOM 0 H SER A 20 -8.240 -5.685 -1.193 1.00 0.43 H new ATOM 0 HA SER A 20 -7.146 -4.275 1.094 1.00 0.44 H new ATOM 0 HB2 SER A 20 -5.912 -6.231 -0.886 1.00 0.57 H new ATOM 0 HB3 SER A 20 -5.162 -5.676 0.597 1.00 0.57 H new ATOM 0 HG SER A 20 -6.235 -7.716 0.867 1.00 1.46 H new ATOM 287 N TYR A 21 -6.110 -2.343 -0.058 1.00 0.44 N ATOM 288 CA TYR A 21 -5.521 -1.189 -0.714 1.00 0.45 C ATOM 289 C TYR A 21 -4.235 -0.741 -0.041 1.00 0.43 C ATOM 290 O TYR A 21 -3.745 -1.379 0.887 1.00 0.64 O ATOM 291 CB TYR A 21 -6.503 -0.018 -0.740 1.00 0.49 C ATOM 292 CG TYR A 21 -7.051 0.400 0.615 1.00 0.53 C ATOM 293 CD1 TYR A 21 -6.342 1.263 1.446 1.00 0.74 C ATOM 294 CD2 TYR A 21 -8.269 -0.091 1.072 1.00 0.58 C ATOM 295 CE1 TYR A 21 -6.836 1.630 2.685 1.00 0.92 C ATOM 296 CE2 TYR A 21 -8.769 0.270 2.310 1.00 0.74 C ATOM 297 CZ TYR A 21 -8.062 1.203 3.085 1.00 0.91 C ATOM 298 OH TYR A 21 -8.546 1.488 4.349 1.00 1.13 O ATOM 0 H TYR A 21 -6.427 -2.170 0.896 1.00 0.44 H new ATOM 0 HA TYR A 21 -5.287 -1.498 -1.733 1.00 0.45 H new ATOM 0 HB2 TYR A 21 -6.008 0.840 -1.194 1.00 0.49 H new ATOM 0 HB3 TYR A 21 -7.340 -0.281 -1.387 1.00 0.49 H new ATOM 0 HD1 TYR A 21 -5.390 1.653 1.118 1.00 0.74 H new ATOM 0 HD2 TYR A 21 -8.835 -0.767 0.448 1.00 0.58 H new ATOM 0 HE1 TYR A 21 -6.245 2.258 3.336 1.00 0.92 H new ATOM 0 HE2 TYR A 21 -9.690 -0.160 2.675 1.00 0.74 H new ATOM 0 HH TYR A 21 -9.440 1.100 4.452 1.00 1.13 H new ATOM 308 N TYR A 22 -3.732 0.396 -0.499 1.00 0.30 N ATOM 309 CA TYR A 22 -2.462 0.934 -0.022 1.00 0.30 C ATOM 310 C TYR A 22 -2.573 2.432 0.219 1.00 0.35 C ATOM 311 O TYR A 22 -3.157 3.159 -0.582 1.00 0.48 O ATOM 312 CB TYR A 22 -1.339 0.709 -1.041 1.00 0.43 C ATOM 313 CG TYR A 22 -1.251 -0.688 -1.607 1.00 0.38 C ATOM 314 CD1 TYR A 22 -0.849 -1.745 -0.805 1.00 0.49 C ATOM 315 CD2 TYR A 22 -1.577 -0.952 -2.930 1.00 0.42 C ATOM 316 CE1 TYR A 22 -0.772 -3.031 -1.301 1.00 0.59 C ATOM 317 CE2 TYR A 22 -1.504 -2.236 -3.438 1.00 0.51 C ATOM 318 CZ TYR A 22 -1.074 -3.249 -2.675 1.00 0.57 C ATOM 319 OH TYR A 22 -1.024 -4.550 -3.133 1.00 0.73 O ATOM 0 H TYR A 22 -4.188 0.970 -1.208 1.00 0.30 H new ATOM 0 HA TYR A 22 -2.228 0.412 0.905 1.00 0.30 H new ATOM 0 HB2 TYR A 22 -1.473 1.409 -1.865 1.00 0.43 H new ATOM 0 HB3 TYR A 22 -0.388 0.952 -0.568 1.00 0.43 H new ATOM 0 HD1 TYR A 22 -0.591 -1.559 0.227 1.00 0.49 H new ATOM 0 HD2 TYR A 22 -1.892 -0.143 -3.572 1.00 0.42 H new ATOM 0 HE1 TYR A 22 -0.489 -3.853 -0.661 1.00 0.59 H new ATOM 0 HE2 TYR A 22 -1.797 -2.424 -4.460 1.00 0.51 H new ATOM 0 HH TYR A 22 -1.251 -4.570 -4.086 1.00 0.73 H new ATOM 329 N VAL A 23 -2.027 2.888 1.322 1.00 0.42 N ATOM 330 CA VAL A 23 -1.810 4.306 1.527 1.00 0.57 C ATOM 331 C VAL A 23 -0.376 4.487 2.002 1.00 0.31 C ATOM 332 O VAL A 23 0.045 3.885 2.988 1.00 0.54 O ATOM 333 CB VAL A 23 -2.802 4.929 2.534 1.00 1.01 C ATOM 334 CG1 VAL A 23 -2.632 6.438 2.606 1.00 1.96 C ATOM 335 CG2 VAL A 23 -4.236 4.571 2.185 1.00 2.01 C ATOM 0 H VAL A 23 -1.723 2.297 2.096 1.00 0.42 H new ATOM 0 HA VAL A 23 -1.982 4.828 0.586 1.00 0.57 H new ATOM 0 HB VAL A 23 -2.578 4.513 3.516 1.00 1.01 H new ATOM 0 HG11 VAL A 23 -3.343 6.850 3.322 1.00 1.96 H new ATOM 0 HG12 VAL A 23 -1.617 6.675 2.924 1.00 1.96 H new ATOM 0 HG13 VAL A 23 -2.814 6.872 1.623 1.00 1.96 H new ATOM 0 HG21 VAL A 23 -4.911 5.024 2.911 1.00 2.01 H new ATOM 0 HG22 VAL A 23 -4.472 4.944 1.188 1.00 2.01 H new ATOM 0 HG23 VAL A 23 -4.356 3.488 2.204 1.00 2.01 H new ATOM 345 N ASP A 24 0.374 5.287 1.277 1.00 0.31 N ATOM 346 CA ASP A 24 1.823 5.338 1.422 1.00 0.46 C ATOM 347 C ASP A 24 2.280 6.429 2.383 1.00 0.37 C ATOM 348 O ASP A 24 1.806 7.559 2.328 1.00 0.37 O ATOM 349 CB ASP A 24 2.438 5.560 0.045 1.00 0.89 C ATOM 350 CG ASP A 24 3.919 5.816 0.096 1.00 1.10 C ATOM 351 OD1 ASP A 24 4.611 5.121 0.853 1.00 1.38 O ATOM 352 OD2 ASP A 24 4.390 6.724 -0.626 1.00 1.28 O ATOM 0 H ASP A 24 0.003 5.922 0.570 1.00 0.31 H new ATOM 0 HA ASP A 24 2.156 4.392 1.848 1.00 0.46 H new ATOM 0 HB2 ASP A 24 2.247 4.685 -0.577 1.00 0.89 H new ATOM 0 HB3 ASP A 24 1.945 6.406 -0.435 1.00 0.89 H new ATOM 357 N HIS A 25 3.185 6.067 3.280 1.00 0.46 N ATOM 358 CA HIS A 25 3.812 7.028 4.179 1.00 0.47 C ATOM 359 C HIS A 25 5.001 7.696 3.495 1.00 0.43 C ATOM 360 O HIS A 25 5.335 8.844 3.790 1.00 0.41 O ATOM 361 CB HIS A 25 4.286 6.354 5.471 1.00 0.69 C ATOM 362 CG HIS A 25 3.210 5.645 6.232 1.00 0.70 C ATOM 363 ND1 HIS A 25 2.482 6.245 7.227 1.00 1.05 N ATOM 364 CD2 HIS A 25 2.760 4.369 6.159 1.00 0.61 C ATOM 365 CE1 HIS A 25 1.637 5.373 7.741 1.00 1.04 C ATOM 366 NE2 HIS A 25 1.783 4.225 7.111 1.00 0.72 N ATOM 0 H HIS A 25 3.505 5.107 3.406 1.00 0.46 H new ATOM 0 HA HIS A 25 3.064 7.779 4.431 1.00 0.47 H new ATOM 0 HB2 HIS A 25 5.071 5.639 5.226 1.00 0.69 H new ATOM 0 HB3 HIS A 25 4.733 7.110 6.117 1.00 0.69 H new ATOM 0 HD2 HIS A 25 3.106 3.606 5.477 1.00 0.61 H new ATOM 0 HE1 HIS A 25 0.942 5.567 8.544 1.00 1.04 H new ATOM 0 HE2 HIS A 25 1.257 3.372 7.300 1.00 0.72 H new ATOM 375 N ASN A 26 5.623 6.963 2.570 1.00 0.59 N ATOM 376 CA ASN A 26 6.844 7.409 1.896 1.00 0.71 C ATOM 377 C ASN A 26 6.637 8.748 1.183 1.00 0.61 C ATOM 378 O ASN A 26 7.365 9.709 1.436 1.00 0.59 O ATOM 379 CB ASN A 26 7.320 6.317 0.909 1.00 0.96 C ATOM 380 CG ASN A 26 8.023 6.870 -0.322 1.00 1.31 C ATOM 381 OD1 ASN A 26 7.305 6.909 -1.437 1.00 1.52 O flip ATOM 382 ND2 ASN A 26 9.202 7.227 -0.282 1.00 1.50 N flip ATOM 0 H ASN A 26 5.296 6.046 2.267 1.00 0.59 H new ATOM 0 HA ASN A 26 7.617 7.568 2.648 1.00 0.71 H new ATOM 0 HB2 ASN A 26 7.997 5.639 1.429 1.00 0.96 H new ATOM 0 HB3 ASN A 26 6.460 5.727 0.591 1.00 0.96 H new ATOM 0 HD21 ASN A 26 9.719 7.181 0.596 1.00 1.50 H new ATOM 0 HD22 ASN A 26 9.661 7.568 -1.127 1.00 1.50 H new ATOM 389 N SER A 27 5.635 8.818 0.321 1.00 0.67 N ATOM 390 CA SER A 27 5.309 10.053 -0.382 1.00 0.77 C ATOM 391 C SER A 27 3.911 10.526 -0.024 1.00 0.72 C ATOM 392 O SER A 27 3.341 11.368 -0.720 1.00 0.95 O ATOM 393 CB SER A 27 5.434 9.851 -1.892 1.00 1.09 C ATOM 394 OG SER A 27 6.767 9.525 -2.250 1.00 1.92 O ATOM 0 H SER A 27 5.029 8.031 0.089 1.00 0.67 H new ATOM 0 HA SER A 27 6.017 10.821 -0.071 1.00 0.77 H new ATOM 0 HB2 SER A 27 4.762 9.055 -2.213 1.00 1.09 H new ATOM 0 HB3 SER A 27 5.125 10.758 -2.411 1.00 1.09 H new ATOM 0 HG SER A 27 6.967 8.608 -1.967 1.00 1.92 H new ATOM 400 N LYS A 28 3.377 10.001 1.084 1.00 0.52 N ATOM 401 CA LYS A 28 2.008 10.301 1.506 1.00 0.64 C ATOM 402 C LYS A 28 1.040 9.937 0.384 1.00 0.98 C ATOM 403 O LYS A 28 -0.007 10.559 0.208 1.00 1.21 O ATOM 404 CB LYS A 28 1.874 11.779 1.890 1.00 0.82 C ATOM 405 CG LYS A 28 2.706 12.161 3.106 1.00 0.75 C ATOM 406 CD LYS A 28 2.607 13.647 3.423 1.00 1.46 C ATOM 407 CE LYS A 28 3.381 14.500 2.424 1.00 1.85 C ATOM 408 NZ LYS A 28 4.849 14.278 2.527 1.00 2.58 N ATOM 0 H LYS A 28 3.876 9.364 1.705 1.00 0.52 H new ATOM 0 HA LYS A 28 1.765 9.708 2.387 1.00 0.64 H new ATOM 0 HB2 LYS A 28 2.175 12.396 1.044 1.00 0.82 H new ATOM 0 HB3 LYS A 28 0.826 12.002 2.090 1.00 0.82 H new ATOM 0 HG2 LYS A 28 2.373 11.584 3.969 1.00 0.75 H new ATOM 0 HG3 LYS A 28 3.749 11.897 2.929 1.00 0.75 H new ATOM 0 HD2 LYS A 28 1.560 13.948 3.421 1.00 1.46 H new ATOM 0 HD3 LYS A 28 2.989 13.829 4.427 1.00 1.46 H new ATOM 0 HE2 LYS A 28 3.048 14.267 1.413 1.00 1.85 H new ATOM 0 HE3 LYS A 28 3.160 15.553 2.597 1.00 1.85 H new ATOM 0 HZ1 LYS A 28 5.352 15.049 2.042 1.00 2.58 H new ATOM 0 HZ2 LYS A 28 5.128 14.259 3.529 1.00 2.58 H new ATOM 0 HZ3 LYS A 28 5.095 13.371 2.082 1.00 2.58 H new ATOM 422 N THR A 29 1.409 8.893 -0.340 1.00 1.20 N ATOM 423 CA THR A 29 0.720 8.489 -1.547 1.00 1.66 C ATOM 424 C THR A 29 -0.646 7.869 -1.261 1.00 1.20 C ATOM 425 O THR A 29 -0.894 7.305 -0.194 1.00 0.65 O ATOM 426 CB THR A 29 1.582 7.482 -2.326 1.00 2.17 C ATOM 427 OG1 THR A 29 2.912 7.997 -2.469 1.00 3.10 O ATOM 428 CG2 THR A 29 1.000 7.191 -3.697 1.00 1.68 C ATOM 0 H THR A 29 2.203 8.299 -0.101 1.00 1.20 H new ATOM 0 HA THR A 29 0.556 9.389 -2.139 1.00 1.66 H new ATOM 0 HB THR A 29 1.600 6.549 -1.763 1.00 2.17 H new ATOM 0 HG1 THR A 29 3.523 7.490 -1.895 1.00 3.10 H new ATOM 0 HG21 THR A 29 1.636 6.475 -4.218 1.00 1.68 H new ATOM 0 HG22 THR A 29 -0.001 6.773 -3.586 1.00 1.68 H new ATOM 0 HG23 THR A 29 0.946 8.115 -4.273 1.00 1.68 H new ATOM 436 N THR A 30 -1.523 8.010 -2.228 1.00 1.67 N ATOM 437 CA THR A 30 -2.838 7.423 -2.210 1.00 1.54 C ATOM 438 C THR A 30 -2.830 5.987 -2.735 1.00 1.27 C ATOM 439 O THR A 30 -1.809 5.479 -3.199 1.00 2.23 O ATOM 440 CB THR A 30 -3.848 8.277 -2.986 1.00 2.60 C ATOM 441 OG1 THR A 30 -3.172 9.065 -3.977 1.00 3.45 O ATOM 442 CG2 THR A 30 -4.629 9.174 -2.033 1.00 2.87 C ATOM 0 H THR A 30 -1.334 8.552 -3.071 1.00 1.67 H new ATOM 0 HA THR A 30 -3.152 7.392 -1.167 1.00 1.54 H new ATOM 0 HB THR A 30 -4.552 7.614 -3.489 1.00 2.60 H new ATOM 0 HG1 THR A 30 -3.826 9.605 -4.468 1.00 3.45 H new ATOM 0 HG21 THR A 30 -5.342 9.774 -2.599 1.00 2.87 H new ATOM 0 HG22 THR A 30 -5.166 8.558 -1.311 1.00 2.87 H new ATOM 0 HG23 THR A 30 -3.939 9.833 -1.506 1.00 2.87 H new ATOM 450 N THR A 31 -3.985 5.352 -2.632 1.00 0.54 N ATOM 451 CA THR A 31 -4.181 3.946 -2.944 1.00 0.73 C ATOM 452 C THR A 31 -3.981 3.601 -4.431 1.00 0.49 C ATOM 453 O THR A 31 -3.530 4.437 -5.214 1.00 1.28 O ATOM 454 CB THR A 31 -5.588 3.542 -2.495 1.00 1.83 C ATOM 455 OG1 THR A 31 -5.731 2.124 -2.541 1.00 2.65 O ATOM 456 CG2 THR A 31 -6.649 4.198 -3.367 1.00 2.33 C ATOM 0 H THR A 31 -4.839 5.815 -2.319 1.00 0.54 H new ATOM 0 HA THR A 31 -3.415 3.385 -2.408 1.00 0.73 H new ATOM 0 HB THR A 31 -5.727 3.884 -1.469 1.00 1.83 H new ATOM 0 HG1 THR A 31 -6.478 1.889 -3.131 1.00 2.65 H new ATOM 0 HG21 THR A 31 -7.639 3.894 -3.026 1.00 2.33 H new ATOM 0 HG22 THR A 31 -6.558 5.282 -3.297 1.00 2.33 H new ATOM 0 HG23 THR A 31 -6.511 3.888 -4.403 1.00 2.33 H new ATOM 464 N TRP A 32 -4.388 2.375 -4.809 1.00 0.69 N ATOM 465 CA TRP A 32 -3.603 1.493 -5.674 1.00 0.54 C ATOM 466 C TRP A 32 -2.812 2.207 -6.750 1.00 0.41 C ATOM 467 O TRP A 32 -3.299 2.525 -7.834 1.00 0.49 O ATOM 468 CB TRP A 32 -4.489 0.451 -6.358 1.00 0.71 C ATOM 469 CG TRP A 32 -5.228 -0.448 -5.417 1.00 1.23 C ATOM 470 CD1 TRP A 32 -4.834 -1.665 -4.940 1.00 2.50 C ATOM 471 CD2 TRP A 32 -6.512 -0.194 -4.862 1.00 0.67 C ATOM 472 NE1 TRP A 32 -5.811 -2.185 -4.124 1.00 2.66 N ATOM 473 CE2 TRP A 32 -6.855 -1.295 -4.060 1.00 1.50 C ATOM 474 CE3 TRP A 32 -7.399 0.866 -4.972 1.00 1.04 C ATOM 475 CZ2 TRP A 32 -8.064 -1.363 -3.373 1.00 1.23 C ATOM 476 CZ3 TRP A 32 -8.598 0.807 -4.289 1.00 1.39 C ATOM 477 CH2 TRP A 32 -8.923 -0.304 -3.499 1.00 0.74 C ATOM 0 H TRP A 32 -5.278 1.971 -4.517 1.00 0.69 H new ATOM 0 HA TRP A 32 -2.892 1.022 -4.995 1.00 0.54 H new ATOM 0 HB2 TRP A 32 -5.211 0.966 -6.991 1.00 0.71 H new ATOM 0 HB3 TRP A 32 -3.869 -0.161 -7.014 1.00 0.71 H new ATOM 0 HD1 TRP A 32 -3.895 -2.147 -5.169 1.00 2.50 H new ATOM 0 HE1 TRP A 32 -5.767 -3.084 -3.645 1.00 2.66 H new ATOM 0 HE3 TRP A 32 -7.156 1.724 -5.582 1.00 1.04 H new ATOM 0 HZ2 TRP A 32 -8.315 -2.219 -2.764 1.00 1.23 H new ATOM 0 HZ3 TRP A 32 -9.295 1.629 -4.365 1.00 1.39 H new ATOM 0 HH2 TRP A 32 -9.870 -0.325 -2.979 1.00 0.74 H new ATOM 488 N SER A 33 -1.574 2.451 -6.384 1.00 0.37 N ATOM 489 CA SER A 33 -0.505 2.763 -7.295 1.00 0.43 C ATOM 490 C SER A 33 0.673 1.918 -6.833 1.00 0.42 C ATOM 491 O SER A 33 0.881 1.794 -5.622 1.00 0.53 O ATOM 492 CB SER A 33 -0.201 4.267 -7.265 1.00 0.63 C ATOM 493 OG SER A 33 0.839 4.620 -8.165 1.00 1.07 O ATOM 0 H SER A 33 -1.277 2.436 -5.408 1.00 0.37 H new ATOM 0 HA SER A 33 -0.754 2.538 -8.332 1.00 0.43 H new ATOM 0 HB2 SER A 33 -1.103 4.824 -7.518 1.00 0.63 H new ATOM 0 HB3 SER A 33 0.081 4.559 -6.253 1.00 0.63 H new ATOM 0 HG SER A 33 1.000 5.585 -8.116 1.00 1.07 H new ATOM 499 N LYS A 34 1.406 1.298 -7.751 1.00 0.45 N ATOM 500 CA LYS A 34 2.382 0.287 -7.346 1.00 0.53 C ATOM 501 C LYS A 34 3.430 0.875 -6.398 1.00 0.55 C ATOM 502 O LYS A 34 3.941 1.979 -6.611 1.00 0.62 O ATOM 503 CB LYS A 34 3.051 -0.399 -8.547 1.00 0.74 C ATOM 504 CG LYS A 34 4.218 0.359 -9.149 1.00 1.42 C ATOM 505 CD LYS A 34 4.980 -0.527 -10.114 1.00 1.90 C ATOM 506 CE LYS A 34 6.106 0.220 -10.797 1.00 2.68 C ATOM 507 NZ LYS A 34 6.920 -0.685 -11.653 1.00 3.50 N ATOM 0 H LYS A 34 1.349 1.469 -8.755 1.00 0.45 H new ATOM 0 HA LYS A 34 1.828 -0.483 -6.809 1.00 0.53 H new ATOM 0 HB2 LYS A 34 3.399 -1.384 -8.236 1.00 0.74 H new ATOM 0 HB3 LYS A 34 2.300 -0.555 -9.322 1.00 0.74 H new ATOM 0 HG2 LYS A 34 3.855 1.246 -9.668 1.00 1.42 H new ATOM 0 HG3 LYS A 34 4.884 0.703 -8.358 1.00 1.42 H new ATOM 0 HD2 LYS A 34 5.386 -1.384 -9.577 1.00 1.90 H new ATOM 0 HD3 LYS A 34 4.295 -0.918 -10.866 1.00 1.90 H new ATOM 0 HE2 LYS A 34 5.694 1.025 -11.406 1.00 2.68 H new ATOM 0 HE3 LYS A 34 6.745 0.684 -10.045 1.00 2.68 H new ATOM 0 HZ1 LYS A 34 7.682 -0.142 -12.106 1.00 3.50 H new ATOM 0 HZ2 LYS A 34 7.333 -1.439 -11.067 1.00 3.50 H new ATOM 0 HZ3 LYS A 34 6.314 -1.108 -12.385 1.00 3.50 H new ATOM 521 N PRO A 35 3.731 0.137 -5.317 1.00 0.60 N ATOM 522 CA PRO A 35 4.650 0.585 -4.266 1.00 0.67 C ATOM 523 C PRO A 35 6.069 0.852 -4.765 1.00 0.76 C ATOM 524 O PRO A 35 6.490 0.337 -5.803 1.00 0.91 O ATOM 525 CB PRO A 35 4.660 -0.578 -3.270 1.00 0.84 C ATOM 526 CG PRO A 35 4.160 -1.753 -4.036 1.00 0.69 C ATOM 527 CD PRO A 35 3.188 -1.203 -5.037 1.00 0.71 C ATOM 0 HA PRO A 35 4.321 1.536 -3.846 1.00 0.67 H new ATOM 0 HB2 PRO A 35 5.664 -0.758 -2.884 1.00 0.84 H new ATOM 0 HB3 PRO A 35 4.022 -0.367 -2.412 1.00 0.84 H new ATOM 0 HG2 PRO A 35 4.979 -2.274 -4.532 1.00 0.69 H new ATOM 0 HG3 PRO A 35 3.677 -2.473 -3.376 1.00 0.69 H new ATOM 0 HD2 PRO A 35 3.143 -1.817 -5.936 1.00 0.71 H new ATOM 0 HD3 PRO A 35 2.177 -1.153 -4.634 1.00 0.71 H new