USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=10 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= 0.94 K(o=0.87,f=-0.98) USER MOD Set 1.2: A 27 SER OG : rot 72:sc= 2.11 USER MOD Set 1.3: A 29 THR OG1 : rot 101:sc= -2.17! USER MOD Single : A 13 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0525) USER MOD Single : A 14 GLN : amide:sc= -4.26! C(o=-4.3!,f=-1.5!) USER MOD Single : A 20 SER OG : rot 180:sc= -0.0553 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= 0.0691 K(o=0.069,f=-5.3!) USER MOD Single : A 28 LYS NZ :NH3+ 171:sc=-0.00413 (180deg=-0.11) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00519 USER MOD Single : A 31 THR OG1 : rot -124:sc= -1.87! 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 6.178 -3.011 1.263 1.00 0.83 N ATOM 70 CA PRO A 7 7.362 -2.285 0.789 1.00 0.65 C ATOM 71 C PRO A 7 7.681 -1.062 1.642 1.00 0.67 C ATOM 72 O PRO A 7 6.776 -0.427 2.184 1.00 0.62 O ATOM 73 CB PRO A 7 6.986 -1.858 -0.643 1.00 0.52 C ATOM 74 CG PRO A 7 5.549 -2.217 -0.810 1.00 0.83 C ATOM 75 CD PRO A 7 5.291 -3.342 0.144 1.00 1.04 C ATOM 0 HA PRO A 7 8.256 -2.906 0.839 1.00 0.65 H new ATOM 0 HB2 PRO A 7 7.141 -0.789 -0.785 1.00 0.52 H new ATOM 0 HB3 PRO A 7 7.605 -2.371 -1.379 1.00 0.52 H new ATOM 0 HG2 PRO A 7 4.906 -1.365 -0.591 1.00 0.83 H new ATOM 0 HG3 PRO A 7 5.339 -2.520 -1.836 1.00 0.83 H new ATOM 0 HD2 PRO A 7 4.246 -3.383 0.452 1.00 1.04 H new ATOM 0 HD3 PRO A 7 5.533 -4.310 -0.294 1.00 1.04 H new ATOM 83 N PRO A 8 8.980 -0.735 1.769 1.00 0.96 N ATOM 84 CA PRO A 8 9.468 0.373 2.598 1.00 1.13 C ATOM 85 C PRO A 8 8.635 1.648 2.465 1.00 1.06 C ATOM 86 O PRO A 8 8.658 2.316 1.434 1.00 1.14 O ATOM 87 CB PRO A 8 10.879 0.601 2.058 1.00 1.39 C ATOM 88 CG PRO A 8 11.324 -0.747 1.623 1.00 1.49 C ATOM 89 CD PRO A 8 10.093 -1.447 1.107 1.00 1.24 C ATOM 0 HA PRO A 8 9.419 0.132 3.660 1.00 1.13 H new ATOM 0 HB2 PRO A 8 10.879 1.307 1.228 1.00 1.39 H new ATOM 0 HB3 PRO A 8 11.538 1.010 2.824 1.00 1.39 H new ATOM 0 HG2 PRO A 8 12.085 -0.674 0.846 1.00 1.49 H new ATOM 0 HG3 PRO A 8 11.767 -1.298 2.453 1.00 1.49 H new ATOM 0 HD2 PRO A 8 10.021 -1.381 0.021 1.00 1.24 H new ATOM 0 HD3 PRO A 8 10.098 -2.507 1.362 1.00 1.24 H new ATOM 97 N GLY A 9 7.890 1.962 3.517 1.00 1.07 N ATOM 98 CA GLY A 9 7.114 3.185 3.547 1.00 1.24 C ATOM 99 C GLY A 9 5.638 2.962 3.292 1.00 1.02 C ATOM 100 O GLY A 9 4.808 3.771 3.695 1.00 1.28 O ATOM 0 H GLY A 9 7.810 1.386 4.355 1.00 1.07 H new ATOM 0 HA2 GLY A 9 7.240 3.664 4.518 1.00 1.24 H new ATOM 0 HA3 GLY A 9 7.505 3.874 2.799 1.00 1.24 H new ATOM 104 N TRP A 10 5.301 1.839 2.688 1.00 0.68 N ATOM 105 CA TRP A 10 3.937 1.603 2.232 1.00 0.51 C ATOM 106 C TRP A 10 3.160 0.751 3.228 1.00 0.49 C ATOM 107 O TRP A 10 3.737 -0.069 3.940 1.00 0.68 O ATOM 108 CB TRP A 10 3.963 0.951 0.848 1.00 0.39 C ATOM 109 CG TRP A 10 4.631 1.818 -0.177 1.00 0.96 C ATOM 110 CD1 TRP A 10 5.970 2.032 -0.324 1.00 1.71 C ATOM 111 CD2 TRP A 10 3.989 2.601 -1.189 1.00 1.00 C ATOM 112 NE1 TRP A 10 6.196 2.910 -1.356 1.00 2.22 N ATOM 113 CE2 TRP A 10 4.995 3.275 -1.900 1.00 1.77 C ATOM 114 CE3 TRP A 10 2.662 2.814 -1.546 1.00 0.67 C ATOM 115 CZ2 TRP A 10 4.715 4.124 -2.967 1.00 2.02 C ATOM 116 CZ3 TRP A 10 2.380 3.660 -2.604 1.00 0.89 C ATOM 117 CH2 TRP A 10 3.404 4.312 -3.298 1.00 1.50 C ATOM 0 H TRP A 10 5.949 1.074 2.500 1.00 0.68 H new ATOM 0 HA TRP A 10 3.422 2.561 2.160 1.00 0.51 H new ATOM 0 HB2 TRP A 10 4.485 -0.004 0.909 1.00 0.39 H new ATOM 0 HB3 TRP A 10 2.942 0.737 0.530 1.00 0.39 H new ATOM 0 HD1 TRP A 10 6.740 1.578 0.282 1.00 1.71 H new ATOM 0 HE1 TRP A 10 7.111 3.237 -1.666 1.00 2.22 H new ATOM 0 HE3 TRP A 10 1.864 2.327 -1.006 1.00 0.67 H new ATOM 0 HZ2 TRP A 10 5.506 4.616 -3.513 1.00 2.02 H new ATOM 0 HZ3 TRP A 10 1.353 3.819 -2.898 1.00 0.89 H new ATOM 0 HH2 TRP A 10 3.153 4.977 -4.111 1.00 1.50 H new ATOM 128 N GLU A 11 1.850 0.960 3.290 1.00 0.47 N ATOM 129 CA GLU A 11 1.019 0.280 4.269 1.00 0.55 C ATOM 130 C GLU A 11 -0.237 -0.279 3.601 1.00 0.39 C ATOM 131 O GLU A 11 -0.970 0.457 2.929 1.00 0.49 O ATOM 132 CB GLU A 11 0.644 1.274 5.366 1.00 0.80 C ATOM 133 CG GLU A 11 0.265 0.637 6.690 1.00 1.03 C ATOM 134 CD GLU A 11 1.446 0.052 7.417 1.00 1.15 C ATOM 135 OE1 GLU A 11 2.198 0.828 8.046 1.00 1.30 O ATOM 136 OE2 GLU A 11 1.615 -1.177 7.384 1.00 1.59 O ATOM 0 H GLU A 11 1.343 1.595 2.673 1.00 0.47 H new ATOM 0 HA GLU A 11 1.568 -0.555 4.704 1.00 0.55 H new ATOM 0 HB2 GLU A 11 1.484 1.949 5.529 1.00 0.80 H new ATOM 0 HB3 GLU A 11 -0.191 1.882 5.018 1.00 0.80 H new ATOM 0 HG2 GLU A 11 -0.212 1.385 7.324 1.00 1.03 H new ATOM 0 HG3 GLU A 11 -0.471 -0.147 6.513 1.00 1.03 H new ATOM 143 N GLU A 12 -0.489 -1.573 3.776 1.00 0.37 N ATOM 144 CA GLU A 12 -1.638 -2.218 3.145 1.00 0.36 C ATOM 145 C GLU A 12 -2.818 -2.301 4.107 1.00 0.37 C ATOM 146 O GLU A 12 -2.779 -3.024 5.102 1.00 0.44 O ATOM 147 CB GLU A 12 -1.270 -3.621 2.649 1.00 0.43 C ATOM 148 CG GLU A 12 -2.403 -4.331 1.918 1.00 0.65 C ATOM 149 CD GLU A 12 -2.023 -5.720 1.436 1.00 0.64 C ATOM 150 OE1 GLU A 12 -1.421 -5.837 0.348 1.00 1.04 O ATOM 151 OE2 GLU A 12 -2.349 -6.708 2.133 1.00 0.94 O ATOM 0 H GLU A 12 0.084 -2.194 4.347 1.00 0.37 H new ATOM 0 HA GLU A 12 -1.930 -1.608 2.291 1.00 0.36 H new ATOM 0 HB2 GLU A 12 -0.410 -3.547 1.983 1.00 0.43 H new ATOM 0 HB3 GLU A 12 -0.962 -4.228 3.500 1.00 0.43 H new ATOM 0 HG2 GLU A 12 -3.265 -4.406 2.581 1.00 0.65 H new ATOM 0 HG3 GLU A 12 -2.710 -3.728 1.064 1.00 0.65 H new ATOM 158 N LYS A 13 -3.853 -1.530 3.816 1.00 0.35 N ATOM 159 CA LYS A 13 -5.108 -1.603 4.557 1.00 0.39 C ATOM 160 C LYS A 13 -6.221 -1.895 3.586 1.00 0.37 C ATOM 161 O LYS A 13 -6.139 -1.499 2.433 1.00 0.46 O ATOM 162 CB LYS A 13 -5.404 -0.305 5.311 1.00 0.46 C ATOM 163 CG LYS A 13 -4.875 -0.280 6.735 1.00 0.62 C ATOM 164 CD LYS A 13 -3.362 -0.317 6.761 1.00 0.79 C ATOM 165 CE LYS A 13 -2.780 0.919 6.106 1.00 1.00 C ATOM 166 NZ LYS A 13 -2.957 2.124 6.956 1.00 1.62 N ATOM 0 H LYS A 13 -3.851 -0.839 3.065 1.00 0.35 H new ATOM 0 HA LYS A 13 -5.026 -2.396 5.300 1.00 0.39 H new ATOM 0 HB2 LYS A 13 -4.971 0.530 4.759 1.00 0.46 H new ATOM 0 HB3 LYS A 13 -6.482 -0.148 5.333 1.00 0.46 H new ATOM 0 HG2 LYS A 13 -5.228 0.619 7.240 1.00 0.62 H new ATOM 0 HG3 LYS A 13 -5.271 -1.132 7.287 1.00 0.62 H new ATOM 0 HD2 LYS A 13 -3.014 -0.386 7.792 1.00 0.79 H new ATOM 0 HD3 LYS A 13 -3.007 -1.209 6.244 1.00 0.79 H new ATOM 0 HE2 LYS A 13 -1.719 0.763 5.912 1.00 1.00 H new ATOM 0 HE3 LYS A 13 -3.260 1.080 5.141 1.00 1.00 H new ATOM 0 HZ1 LYS A 13 -2.445 2.925 6.534 1.00 1.62 H new ATOM 0 HZ2 LYS A 13 -3.969 2.356 7.023 1.00 1.62 H new ATOM 0 HZ3 LYS A 13 -2.581 1.936 7.907 1.00 1.62 H new ATOM 180 N GLN A 14 -7.253 -2.580 4.025 1.00 0.35 N ATOM 181 CA GLN A 14 -8.262 -3.026 3.091 1.00 0.38 C ATOM 182 C GLN A 14 -9.595 -2.300 3.269 1.00 0.45 C ATOM 183 O GLN A 14 -10.259 -2.438 4.293 1.00 0.61 O ATOM 184 CB GLN A 14 -8.458 -4.554 3.232 1.00 0.43 C ATOM 185 CG GLN A 14 -8.947 -5.037 4.606 1.00 0.96 C ATOM 186 CD GLN A 14 -8.001 -4.701 5.752 1.00 1.01 C ATOM 187 OE1 GLN A 14 -7.056 -5.442 6.036 1.00 1.55 O ATOM 188 NE2 GLN A 14 -8.255 -3.585 6.425 1.00 0.96 N ATOM 0 H GLN A 14 -7.415 -2.836 4.999 1.00 0.35 H new ATOM 0 HA GLN A 14 -7.909 -2.786 2.088 1.00 0.38 H new ATOM 0 HB2 GLN A 14 -9.172 -4.882 2.476 1.00 0.43 H new ATOM 0 HB3 GLN A 14 -7.511 -5.046 3.010 1.00 0.43 H new ATOM 0 HG2 GLN A 14 -9.921 -4.593 4.810 1.00 0.96 H new ATOM 0 HG3 GLN A 14 -9.090 -6.117 4.571 1.00 0.96 H new ATOM 0 HE21 GLN A 14 -9.046 -2.998 6.160 1.00 0.96 H new ATOM 0 HE22 GLN A 14 -7.659 -3.314 7.207 1.00 0.96 H new ATOM 197 N ASP A 15 -9.964 -1.530 2.242 1.00 0.63 N ATOM 198 CA ASP A 15 -11.333 -1.073 2.026 1.00 0.69 C ATOM 199 C ASP A 15 -11.523 -0.619 0.589 1.00 1.52 C ATOM 200 O ASP A 15 -11.272 0.539 0.264 1.00 2.16 O ATOM 201 CB ASP A 15 -11.781 0.111 2.891 1.00 0.85 C ATOM 202 CG ASP A 15 -12.062 -0.210 4.346 1.00 1.82 C ATOM 203 OD1 ASP A 15 -13.188 -0.654 4.661 1.00 2.34 O ATOM 204 OD2 ASP A 15 -11.142 -0.064 5.178 1.00 2.58 O ATOM 0 H ASP A 15 -9.310 -1.204 1.530 1.00 0.63 H new ATOM 0 HA ASP A 15 -11.931 -1.944 2.295 1.00 0.69 H new ATOM 0 HB2 ASP A 15 -11.010 0.880 2.850 1.00 0.85 H new ATOM 0 HB3 ASP A 15 -12.682 0.539 2.451 1.00 0.85 H new ATOM 209 N ASP A 16 -11.935 -1.506 -0.273 1.00 1.82 N ATOM 210 CA ASP A 16 -12.731 -1.087 -1.408 1.00 2.49 C ATOM 211 C ASP A 16 -14.138 -1.128 -0.884 1.00 2.10 C ATOM 212 O ASP A 16 -14.877 -0.147 -0.880 1.00 2.64 O ATOM 213 CB ASP A 16 -12.553 -2.021 -2.601 1.00 3.13 C ATOM 214 CG ASP A 16 -13.723 -1.951 -3.561 1.00 3.66 C ATOM 215 OD1 ASP A 16 -13.926 -0.878 -4.166 1.00 4.07 O ATOM 216 OD2 ASP A 16 -14.437 -2.963 -3.719 1.00 4.05 O ATOM 0 H ASP A 16 -11.742 -2.506 -0.221 1.00 1.82 H new ATOM 0 HA ASP A 16 -12.445 -0.103 -1.779 1.00 2.49 H new ATOM 0 HB2 ASP A 16 -11.635 -1.762 -3.129 1.00 3.13 H new ATOM 0 HB3 ASP A 16 -12.438 -3.045 -2.245 1.00 3.13 H new ATOM 221 N ARG A 17 -14.450 -2.312 -0.415 1.00 1.36 N ATOM 222 CA ARG A 17 -15.427 -2.539 0.606 1.00 1.21 C ATOM 223 C ARG A 17 -14.730 -3.398 1.646 1.00 1.22 C ATOM 224 O ARG A 17 -15.010 -3.325 2.838 1.00 1.90 O ATOM 225 CB ARG A 17 -16.651 -3.256 0.068 1.00 1.13 C ATOM 226 CG ARG A 17 -17.270 -2.583 -1.141 1.00 1.48 C ATOM 227 CD ARG A 17 -18.341 -3.452 -1.785 1.00 2.03 C ATOM 228 NE ARG A 17 -18.798 -2.886 -3.053 1.00 2.32 N ATOM 229 CZ ARG A 17 -18.784 -3.541 -4.216 1.00 2.86 C ATOM 230 NH1 ARG A 17 -18.342 -4.793 -4.276 1.00 3.27 N ATOM 231 NH2 ARG A 17 -19.199 -2.939 -5.322 1.00 3.41 N ATOM 0 H ARG A 17 -14.011 -3.170 -0.750 1.00 1.36 H new ATOM 0 HA ARG A 17 -15.786 -1.595 1.017 1.00 1.21 H new ATOM 0 HB2 ARG A 17 -16.376 -4.277 -0.197 1.00 1.13 H new ATOM 0 HB3 ARG A 17 -17.399 -3.322 0.858 1.00 1.13 H new ATOM 0 HG2 ARG A 17 -17.706 -1.630 -0.843 1.00 1.48 H new ATOM 0 HG3 ARG A 17 -16.492 -2.363 -1.872 1.00 1.48 H new ATOM 0 HD2 ARG A 17 -17.946 -4.454 -1.954 1.00 2.03 H new ATOM 0 HD3 ARG A 17 -19.187 -3.554 -1.105 1.00 2.03 H new ATOM 0 HE ARG A 17 -19.150 -1.929 -3.049 1.00 2.32 H new ATOM 0 HH11 ARG A 17 -18.011 -5.258 -3.431 1.00 3.27 H new ATOM 0 HH12 ARG A 17 -18.334 -5.289 -5.167 1.00 3.27 H new ATOM 0 HH21 ARG A 17 -19.529 -1.975 -5.285 1.00 3.41 H new ATOM 0 HH22 ARG A 17 -19.188 -3.440 -6.210 1.00 3.41 H new ATOM 245 N GLY A 18 -13.800 -4.221 1.145 1.00 0.78 N ATOM 246 CA GLY A 18 -12.909 -4.971 2.005 1.00 0.86 C ATOM 247 C GLY A 18 -11.643 -5.430 1.280 1.00 0.69 C ATOM 248 O GLY A 18 -10.899 -6.256 1.803 1.00 0.97 O ATOM 0 H GLY A 18 -13.654 -4.377 0.148 1.00 0.78 H new ATOM 0 HA2 GLY A 18 -12.631 -4.355 2.860 1.00 0.86 H new ATOM 0 HA3 GLY A 18 -13.435 -5.841 2.397 1.00 0.86 H new ATOM 252 N ARG A 19 -11.399 -4.907 0.070 1.00 0.47 N ATOM 253 CA ARG A 19 -10.213 -5.295 -0.705 1.00 0.51 C ATOM 254 C ARG A 19 -8.968 -4.567 -0.190 1.00 0.37 C ATOM 255 O ARG A 19 -9.037 -3.386 0.146 1.00 0.38 O ATOM 256 CB ARG A 19 -10.396 -4.996 -2.188 1.00 0.77 C ATOM 257 CG ARG A 19 -11.722 -5.443 -2.756 1.00 1.08 C ATOM 258 CD ARG A 19 -11.824 -5.136 -4.240 1.00 1.48 C ATOM 259 NE ARG A 19 -10.966 -5.994 -5.056 1.00 2.10 N ATOM 260 CZ ARG A 19 -10.986 -6.013 -6.390 1.00 3.01 C ATOM 261 NH1 ARG A 19 -11.822 -5.227 -7.059 1.00 3.51 N ATOM 262 NH2 ARG A 19 -10.170 -6.825 -7.052 1.00 3.82 N ATOM 0 H ARG A 19 -12.000 -4.222 -0.389 1.00 0.47 H new ATOM 0 HA ARG A 19 -10.081 -6.370 -0.579 1.00 0.51 H new ATOM 0 HB2 ARG A 19 -10.291 -3.923 -2.345 1.00 0.77 H new ATOM 0 HB3 ARG A 19 -9.594 -5.480 -2.745 1.00 0.77 H new ATOM 0 HG2 ARG A 19 -11.845 -6.514 -2.596 1.00 1.08 H new ATOM 0 HG3 ARG A 19 -12.533 -4.946 -2.224 1.00 1.08 H new ATOM 0 HD2 ARG A 19 -12.859 -5.254 -4.561 1.00 1.48 H new ATOM 0 HD3 ARG A 19 -11.555 -4.094 -4.410 1.00 1.48 H new ATOM 0 HE ARG A 19 -10.314 -6.615 -4.577 1.00 2.10 H new ATOM 0 HH11 ARG A 19 -12.453 -4.605 -6.553 1.00 3.51 H new ATOM 0 HH12 ARG A 19 -11.833 -5.245 -8.079 1.00 3.51 H new ATOM 0 HH21 ARG A 19 -9.530 -7.432 -6.541 1.00 3.82 H new ATOM 0 HH22 ARG A 19 -10.184 -6.841 -8.072 1.00 3.82 H new ATOM 276 N SER A 20 -7.835 -5.266 -0.151 1.00 0.43 N ATOM 277 CA SER A 20 -6.600 -4.722 0.417 1.00 0.44 C ATOM 278 C SER A 20 -5.923 -3.745 -0.535 1.00 0.45 C ATOM 279 O SER A 20 -5.490 -4.123 -1.622 1.00 0.55 O ATOM 280 CB SER A 20 -5.648 -5.867 0.758 1.00 0.57 C ATOM 281 OG SER A 20 -6.235 -6.746 1.705 1.00 1.46 O ATOM 0 H SER A 20 -7.746 -6.217 -0.508 1.00 0.43 H new ATOM 0 HA SER A 20 -6.857 -4.172 1.322 1.00 0.44 H new ATOM 0 HB2 SER A 20 -5.395 -6.418 -0.148 1.00 0.57 H new ATOM 0 HB3 SER A 20 -4.717 -5.465 1.157 1.00 0.57 H new ATOM 0 HG SER A 20 -5.610 -7.473 1.908 1.00 1.46 H new ATOM 287 N TYR A 21 -5.830 -2.491 -0.109 1.00 0.44 N ATOM 288 CA TYR A 21 -5.225 -1.445 -0.917 1.00 0.45 C ATOM 289 C TYR A 21 -3.941 -0.937 -0.281 1.00 0.43 C ATOM 290 O TYR A 21 -3.536 -1.396 0.790 1.00 0.64 O ATOM 291 CB TYR A 21 -6.200 -0.278 -1.113 1.00 0.49 C ATOM 292 CG TYR A 21 -6.610 0.449 0.157 1.00 0.53 C ATOM 293 CD1 TYR A 21 -5.730 1.299 0.823 1.00 0.74 C ATOM 294 CD2 TYR A 21 -7.880 0.288 0.689 1.00 0.58 C ATOM 295 CE1 TYR A 21 -6.104 1.962 1.973 1.00 0.92 C ATOM 296 CE2 TYR A 21 -8.262 0.953 1.841 1.00 0.74 C ATOM 297 CZ TYR A 21 -7.369 1.783 2.479 1.00 0.91 C ATOM 298 OH TYR A 21 -7.744 2.440 3.630 1.00 1.13 O ATOM 0 H TYR A 21 -6.170 -2.175 0.799 1.00 0.44 H new ATOM 0 HA TYR A 21 -4.987 -1.877 -1.889 1.00 0.45 H new ATOM 0 HB2 TYR A 21 -5.746 0.442 -1.793 1.00 0.49 H new ATOM 0 HB3 TYR A 21 -7.098 -0.655 -1.602 1.00 0.49 H new ATOM 0 HD1 TYR A 21 -4.734 1.442 0.431 1.00 0.74 H new ATOM 0 HD2 TYR A 21 -8.583 -0.367 0.196 1.00 0.58 H new ATOM 0 HE1 TYR A 21 -5.407 2.618 2.473 1.00 0.92 H new ATOM 0 HE2 TYR A 21 -9.258 0.821 2.238 1.00 0.74 H new ATOM 0 HH TYR A 21 -8.669 2.207 3.853 1.00 1.13 H new ATOM 308 N TYR A 22 -3.327 0.042 -0.935 1.00 0.30 N ATOM 309 CA TYR A 22 -2.079 0.608 -0.462 1.00 0.30 C ATOM 310 C TYR A 22 -2.217 2.106 -0.244 1.00 0.35 C ATOM 311 O TYR A 22 -2.640 2.844 -1.140 1.00 0.48 O ATOM 312 CB TYR A 22 -0.953 0.344 -1.469 1.00 0.43 C ATOM 313 CG TYR A 22 -0.855 -1.091 -1.916 1.00 0.38 C ATOM 314 CD1 TYR A 22 -0.382 -2.072 -1.053 1.00 0.49 C ATOM 315 CD2 TYR A 22 -1.238 -1.467 -3.192 1.00 0.42 C ATOM 316 CE1 TYR A 22 -0.290 -3.386 -1.451 1.00 0.59 C ATOM 317 CE2 TYR A 22 -1.150 -2.783 -3.601 1.00 0.51 C ATOM 318 CZ TYR A 22 -0.676 -3.730 -2.751 1.00 0.57 C ATOM 319 OH TYR A 22 -0.585 -5.048 -3.133 1.00 0.73 O ATOM 0 H TYR A 22 -3.678 0.459 -1.797 1.00 0.30 H new ATOM 0 HA TYR A 22 -1.833 0.130 0.486 1.00 0.30 H new ATOM 0 HB2 TYR A 22 -1.106 0.977 -2.343 1.00 0.43 H new ATOM 0 HB3 TYR A 22 -0.004 0.641 -1.023 1.00 0.43 H new ATOM 0 HD1 TYR A 22 -0.081 -1.798 -0.052 1.00 0.49 H new ATOM 0 HD2 TYR A 22 -1.611 -0.720 -3.877 1.00 0.42 H new ATOM 0 HE1 TYR A 22 0.075 -4.141 -0.770 1.00 0.59 H new ATOM 0 HE2 TYR A 22 -1.459 -3.059 -4.598 1.00 0.51 H new ATOM 0 HH TYR A 22 -0.887 -5.141 -4.061 1.00 0.73 H new ATOM 329 N VAL A 23 -1.901 2.538 0.960 1.00 0.42 N ATOM 330 CA VAL A 23 -1.729 3.947 1.253 1.00 0.57 C ATOM 331 C VAL A 23 -0.359 4.127 1.894 1.00 0.31 C ATOM 332 O VAL A 23 0.018 3.394 2.816 1.00 0.54 O ATOM 333 CB VAL A 23 -2.864 4.522 2.139 1.00 1.01 C ATOM 334 CG1 VAL A 23 -2.465 5.857 2.758 1.00 1.96 C ATOM 335 CG2 VAL A 23 -4.135 4.690 1.317 1.00 2.01 C ATOM 0 H VAL A 23 -1.756 1.924 1.762 1.00 0.42 H new ATOM 0 HA VAL A 23 -1.786 4.515 0.324 1.00 0.57 H new ATOM 0 HB VAL A 23 -3.047 3.816 2.949 1.00 1.01 H new ATOM 0 HG11 VAL A 23 -3.283 6.232 3.373 1.00 1.96 H new ATOM 0 HG12 VAL A 23 -1.579 5.720 3.378 1.00 1.96 H new ATOM 0 HG13 VAL A 23 -2.247 6.574 1.967 1.00 1.96 H new ATOM 0 HG21 VAL A 23 -4.926 5.094 1.949 1.00 2.01 H new ATOM 0 HG22 VAL A 23 -3.946 5.374 0.490 1.00 2.01 H new ATOM 0 HG23 VAL A 23 -4.444 3.722 0.923 1.00 2.01 H new ATOM 345 N ASP A 24 0.382 5.081 1.378 1.00 0.31 N ATOM 346 CA ASP A 24 1.812 5.164 1.617 1.00 0.46 C ATOM 347 C ASP A 24 2.161 6.188 2.687 1.00 0.37 C ATOM 348 O ASP A 24 1.543 7.246 2.771 1.00 0.37 O ATOM 349 CB ASP A 24 2.481 5.527 0.297 1.00 0.89 C ATOM 350 CG ASP A 24 3.977 5.665 0.396 1.00 1.10 C ATOM 351 OD1 ASP A 24 4.577 4.981 1.249 1.00 1.38 O ATOM 352 OD2 ASP A 24 4.557 6.437 -0.381 1.00 1.28 O ATOM 0 H ASP A 24 0.015 5.822 0.781 1.00 0.31 H new ATOM 0 HA ASP A 24 2.168 4.202 1.986 1.00 0.46 H new ATOM 0 HB2 ASP A 24 2.243 4.763 -0.443 1.00 0.89 H new ATOM 0 HB3 ASP A 24 2.062 6.465 -0.067 1.00 0.89 H new ATOM 357 N HIS A 25 3.129 5.848 3.528 1.00 0.46 N ATOM 358 CA HIS A 25 3.684 6.792 4.490 1.00 0.47 C ATOM 359 C HIS A 25 4.757 7.635 3.807 1.00 0.43 C ATOM 360 O HIS A 25 4.946 8.808 4.121 1.00 0.41 O ATOM 361 CB HIS A 25 4.324 6.079 5.688 1.00 0.69 C ATOM 362 CG HIS A 25 3.426 5.156 6.449 1.00 0.70 C ATOM 363 ND1 HIS A 25 2.672 5.546 7.533 1.00 1.05 N ATOM 364 CD2 HIS A 25 3.218 3.831 6.307 1.00 0.61 C ATOM 365 CE1 HIS A 25 2.041 4.496 8.024 1.00 1.04 C ATOM 366 NE2 HIS A 25 2.355 3.439 7.296 1.00 0.72 N ATOM 0 H HIS A 25 3.549 4.919 3.563 1.00 0.46 H new ATOM 0 HA HIS A 25 2.864 7.413 4.852 1.00 0.47 H new ATOM 0 HB2 HIS A 25 5.183 5.509 5.332 1.00 0.69 H new ATOM 0 HB3 HIS A 25 4.705 6.834 6.375 1.00 0.69 H new ATOM 0 HD2 HIS A 25 3.653 3.194 5.551 1.00 0.61 H new ATOM 0 HE1 HIS A 25 1.379 4.500 8.877 1.00 1.04 H new ATOM 0 HE2 HIS A 25 2.012 2.490 7.445 1.00 0.72 H new ATOM 375 N ASN A 26 5.445 7.011 2.854 1.00 0.59 N ATOM 376 CA ASN A 26 6.609 7.602 2.200 1.00 0.71 C ATOM 377 C ASN A 26 6.245 8.865 1.425 1.00 0.61 C ATOM 378 O ASN A 26 6.819 9.932 1.650 1.00 0.59 O ATOM 379 CB ASN A 26 7.239 6.567 1.251 1.00 0.96 C ATOM 380 CG ASN A 26 8.374 7.142 0.426 1.00 1.31 C ATOM 381 OD1 ASN A 26 9.524 7.169 0.863 1.00 1.52 O ATOM 382 ND2 ASN A 26 8.066 7.593 -0.777 1.00 1.50 N ATOM 0 H ASN A 26 5.210 6.079 2.513 1.00 0.59 H new ATOM 0 HA ASN A 26 7.324 7.887 2.972 1.00 0.71 H new ATOM 0 HB2 ASN A 26 7.610 5.724 1.834 1.00 0.96 H new ATOM 0 HB3 ASN A 26 6.471 6.178 0.583 1.00 0.96 H new ATOM 0 HD21 ASN A 26 8.793 7.980 -1.378 1.00 1.50 H new ATOM 0 HD22 ASN A 26 7.101 7.554 -1.105 1.00 1.50 H new ATOM 389 N SER A 27 5.283 8.742 0.532 1.00 0.67 N ATOM 390 CA SER A 27 4.838 9.855 -0.286 1.00 0.77 C ATOM 391 C SER A 27 3.447 10.304 0.152 1.00 0.72 C ATOM 392 O SER A 27 2.850 11.199 -0.453 1.00 0.95 O ATOM 393 CB SER A 27 4.817 9.432 -1.756 1.00 1.09 C ATOM 394 OG SER A 27 5.642 8.290 -1.969 1.00 1.92 O ATOM 0 H SER A 27 4.788 7.869 0.352 1.00 0.67 H new ATOM 0 HA SER A 27 5.528 10.690 -0.163 1.00 0.77 H new ATOM 0 HB2 SER A 27 3.794 9.208 -2.059 1.00 1.09 H new ATOM 0 HB3 SER A 27 5.162 10.256 -2.381 1.00 1.09 H new ATOM 0 HG SER A 27 5.215 7.500 -1.576 1.00 1.92 H new ATOM 400 N LYS A 28 2.953 9.680 1.224 1.00 0.52 N ATOM 401 CA LYS A 28 1.572 9.863 1.667 1.00 0.64 C ATOM 402 C LYS A 28 0.637 9.544 0.511 1.00 0.98 C ATOM 403 O LYS A 28 -0.376 10.211 0.291 1.00 1.21 O ATOM 404 CB LYS A 28 1.343 11.281 2.197 1.00 0.82 C ATOM 405 CG LYS A 28 2.173 11.596 3.435 1.00 0.75 C ATOM 406 CD LYS A 28 2.023 10.511 4.491 1.00 1.46 C ATOM 407 CE LYS A 28 2.862 10.797 5.723 1.00 1.85 C ATOM 408 NZ LYS A 28 2.401 12.015 6.433 1.00 2.58 N ATOM 0 H LYS A 28 3.495 9.039 1.804 1.00 0.52 H new ATOM 0 HA LYS A 28 1.364 9.182 2.493 1.00 0.64 H new ATOM 0 HB2 LYS A 28 1.583 11.999 1.413 1.00 0.82 H new ATOM 0 HB3 LYS A 28 0.286 11.408 2.433 1.00 0.82 H new ATOM 0 HG2 LYS A 28 3.222 11.693 3.157 1.00 0.75 H new ATOM 0 HG3 LYS A 28 1.863 12.555 3.849 1.00 0.75 H new ATOM 0 HD2 LYS A 28 0.975 10.427 4.778 1.00 1.46 H new ATOM 0 HD3 LYS A 28 2.316 9.550 4.068 1.00 1.46 H new ATOM 0 HE2 LYS A 28 2.817 9.943 6.399 1.00 1.85 H new ATOM 0 HE3 LYS A 28 3.905 10.919 5.432 1.00 1.85 H new ATOM 0 HZ1 LYS A 28 2.895 12.093 7.345 1.00 2.58 H new ATOM 0 HZ2 LYS A 28 2.608 12.854 5.854 1.00 2.58 H new ATOM 0 HZ3 LYS A 28 1.376 11.953 6.599 1.00 2.58 H new ATOM 422 N THR A 29 1.002 8.490 -0.206 1.00 1.20 N ATOM 423 CA THR A 29 0.344 8.111 -1.440 1.00 1.66 C ATOM 424 C THR A 29 -1.043 7.524 -1.200 1.00 1.20 C ATOM 425 O THR A 29 -1.357 7.019 -0.122 1.00 0.65 O ATOM 426 CB THR A 29 1.214 7.104 -2.228 1.00 2.17 C ATOM 427 OG1 THR A 29 2.511 7.670 -2.443 1.00 3.10 O ATOM 428 CG2 THR A 29 0.593 6.749 -3.571 1.00 1.68 C ATOM 0 H THR A 29 1.769 7.872 0.058 1.00 1.20 H new ATOM 0 HA THR A 29 0.218 9.021 -2.027 1.00 1.66 H new ATOM 0 HB THR A 29 1.287 6.189 -1.639 1.00 2.17 H new ATOM 0 HG1 THR A 29 3.145 7.288 -1.801 1.00 3.10 H new ATOM 0 HG21 THR A 29 1.235 6.039 -4.093 1.00 1.68 H new ATOM 0 HG22 THR A 29 -0.388 6.301 -3.411 1.00 1.68 H new ATOM 0 HG23 THR A 29 0.486 7.652 -4.172 1.00 1.68 H new ATOM 436 N THR A 30 -1.840 7.616 -2.241 1.00 1.67 N ATOM 437 CA THR A 30 -3.194 7.129 -2.293 1.00 1.54 C ATOM 438 C THR A 30 -3.235 5.639 -2.670 1.00 1.27 C ATOM 439 O THR A 30 -2.209 5.025 -2.963 1.00 2.23 O ATOM 440 CB THR A 30 -4.020 7.967 -3.285 1.00 2.60 C ATOM 441 OG1 THR A 30 -3.465 9.289 -3.372 1.00 3.45 O ATOM 442 CG2 THR A 30 -5.468 8.067 -2.828 1.00 2.87 C ATOM 0 H THR A 30 -1.545 8.054 -3.114 1.00 1.67 H new ATOM 0 HA THR A 30 -3.632 7.229 -1.300 1.00 1.54 H new ATOM 0 HB THR A 30 -3.989 7.480 -4.260 1.00 2.60 H new ATOM 0 HG1 THR A 30 -3.989 9.823 -4.005 1.00 3.45 H new ATOM 0 HG21 THR A 30 -6.035 8.663 -3.543 1.00 2.87 H new ATOM 0 HG22 THR A 30 -5.900 7.068 -2.766 1.00 2.87 H new ATOM 0 HG23 THR A 30 -5.508 8.541 -1.847 1.00 2.87 H new ATOM 450 N THR A 31 -4.439 5.095 -2.647 1.00 0.54 N ATOM 451 CA THR A 31 -4.733 3.684 -2.800 1.00 0.73 C ATOM 452 C THR A 31 -4.383 3.167 -4.206 1.00 0.49 C ATOM 453 O THR A 31 -3.834 3.917 -5.015 1.00 1.28 O ATOM 454 CB THR A 31 -6.234 3.502 -2.529 1.00 1.83 C ATOM 455 OG1 THR A 31 -6.611 2.131 -2.573 1.00 2.65 O ATOM 456 CG2 THR A 31 -7.066 4.291 -3.536 1.00 2.33 C ATOM 0 H THR A 31 -5.280 5.656 -2.514 1.00 0.54 H new ATOM 0 HA THR A 31 -4.127 3.109 -2.100 1.00 0.73 H new ATOM 0 HB THR A 31 -6.427 3.882 -1.526 1.00 1.83 H new ATOM 0 HG1 THR A 31 -7.335 2.011 -3.223 1.00 2.65 H new ATOM 0 HG21 THR A 31 -8.126 4.147 -3.325 1.00 2.33 H new ATOM 0 HG22 THR A 31 -6.821 5.350 -3.459 1.00 2.33 H new ATOM 0 HG23 THR A 31 -6.846 3.940 -4.544 1.00 2.33 H new ATOM 464 N TRP A 32 -4.796 1.928 -4.520 1.00 0.69 N ATOM 465 CA TRP A 32 -3.990 0.989 -5.313 1.00 0.54 C ATOM 466 C TRP A 32 -3.102 1.664 -6.353 1.00 0.41 C ATOM 467 O TRP A 32 -3.530 1.994 -7.462 1.00 0.49 O ATOM 468 CB TRP A 32 -4.891 -0.007 -6.052 1.00 0.71 C ATOM 469 CG TRP A 32 -5.483 -1.076 -5.184 1.00 1.23 C ATOM 470 CD1 TRP A 32 -4.931 -2.285 -4.883 1.00 2.50 C ATOM 471 CD2 TRP A 32 -6.748 -1.038 -4.526 1.00 0.67 C ATOM 472 NE1 TRP A 32 -5.780 -3.000 -4.082 1.00 2.66 N ATOM 473 CE2 TRP A 32 -6.901 -2.254 -3.844 1.00 1.50 C ATOM 474 CE3 TRP A 32 -7.757 -0.087 -4.445 1.00 1.04 C ATOM 475 CZ2 TRP A 32 -8.039 -2.549 -3.094 1.00 1.23 C ATOM 476 CZ3 TRP A 32 -8.888 -0.376 -3.697 1.00 1.39 C ATOM 477 CH2 TRP A 32 -9.020 -1.599 -3.031 1.00 0.74 C ATOM 0 H TRP A 32 -5.698 1.550 -4.231 1.00 0.69 H new ATOM 0 HA TRP A 32 -3.348 0.488 -4.589 1.00 0.54 H new ATOM 0 HB2 TRP A 32 -5.701 0.543 -6.532 1.00 0.71 H new ATOM 0 HB3 TRP A 32 -4.313 -0.480 -6.845 1.00 0.71 H new ATOM 0 HD1 TRP A 32 -3.966 -2.628 -5.226 1.00 2.50 H new ATOM 0 HE1 TRP A 32 -5.605 -3.938 -3.721 1.00 2.66 H new ATOM 0 HE3 TRP A 32 -7.662 0.860 -4.955 1.00 1.04 H new ATOM 0 HZ2 TRP A 32 -8.142 -3.494 -2.581 1.00 1.23 H new ATOM 0 HZ3 TRP A 32 -9.680 0.355 -3.627 1.00 1.39 H new ATOM 0 HH2 TRP A 32 -9.913 -1.796 -2.457 1.00 0.74 H new ATOM 488 N SER A 33 -1.853 1.864 -5.947 1.00 0.37 N ATOM 489 CA SER A 33 -0.800 2.348 -6.815 1.00 0.43 C ATOM 490 C SER A 33 0.454 1.513 -6.572 1.00 0.42 C ATOM 491 O SER A 33 0.632 0.976 -5.475 1.00 0.53 O ATOM 492 CB SER A 33 -0.535 3.833 -6.540 1.00 0.63 C ATOM 493 OG SER A 33 0.423 4.374 -7.443 1.00 1.07 O ATOM 0 H SER A 33 -1.545 1.690 -4.990 1.00 0.37 H new ATOM 0 HA SER A 33 -1.098 2.251 -7.859 1.00 0.43 H new ATOM 0 HB2 SER A 33 -1.468 4.390 -6.623 1.00 0.63 H new ATOM 0 HB3 SER A 33 -0.180 3.956 -5.517 1.00 0.63 H new ATOM 0 HG SER A 33 0.566 5.322 -7.239 1.00 1.07 H new ATOM 499 N LYS A 34 1.308 1.387 -7.580 1.00 0.45 N ATOM 500 CA LYS A 34 2.549 0.635 -7.429 1.00 0.53 C ATOM 501 C LYS A 34 3.524 1.385 -6.525 1.00 0.55 C ATOM 502 O LYS A 34 3.668 2.607 -6.614 1.00 0.62 O ATOM 503 CB LYS A 34 3.135 0.293 -8.814 1.00 0.74 C ATOM 504 CG LYS A 34 4.606 -0.131 -8.860 1.00 1.42 C ATOM 505 CD LYS A 34 5.565 1.050 -8.742 1.00 1.90 C ATOM 506 CE LYS A 34 5.289 2.135 -9.776 1.00 2.68 C ATOM 507 NZ LYS A 34 6.103 3.358 -9.533 1.00 3.50 N ATOM 0 H LYS A 34 1.166 1.792 -8.505 1.00 0.45 H new ATOM 0 HA LYS A 34 2.346 -0.315 -6.934 1.00 0.53 H new ATOM 0 HB2 LYS A 34 2.537 -0.510 -9.246 1.00 0.74 H new ATOM 0 HB3 LYS A 34 3.013 1.164 -9.458 1.00 0.74 H new ATOM 0 HG2 LYS A 34 4.802 -0.835 -8.051 1.00 1.42 H new ATOM 0 HG3 LYS A 34 4.799 -0.658 -9.795 1.00 1.42 H new ATOM 0 HD2 LYS A 34 5.487 1.478 -7.742 1.00 1.90 H new ATOM 0 HD3 LYS A 34 6.589 0.695 -8.858 1.00 1.90 H new ATOM 0 HE2 LYS A 34 5.504 1.749 -10.773 1.00 2.68 H new ATOM 0 HE3 LYS A 34 4.230 2.394 -9.756 1.00 2.68 H new ATOM 0 HZ1 LYS A 34 5.884 4.070 -10.259 1.00 3.50 H new ATOM 0 HZ2 LYS A 34 5.880 3.742 -8.593 1.00 3.50 H new ATOM 0 HZ3 LYS A 34 7.114 3.117 -9.578 1.00 3.50 H new ATOM 521 N PRO A 35 4.197 0.635 -5.647 1.00 0.60 N ATOM 522 CA PRO A 35 5.014 1.165 -4.552 1.00 0.67 C ATOM 523 C PRO A 35 6.415 1.589 -4.993 1.00 0.76 C ATOM 524 O PRO A 35 6.846 1.277 -6.098 1.00 0.91 O ATOM 525 CB PRO A 35 5.078 -0.035 -3.583 1.00 0.84 C ATOM 526 CG PRO A 35 4.152 -1.062 -4.165 1.00 0.69 C ATOM 527 CD PRO A 35 4.210 -0.827 -5.625 1.00 0.71 C ATOM 0 HA PRO A 35 4.592 2.073 -4.122 1.00 0.67 H new ATOM 0 HB2 PRO A 35 6.094 -0.422 -3.502 1.00 0.84 H new ATOM 0 HB3 PRO A 35 4.766 0.253 -2.579 1.00 0.84 H new ATOM 0 HG2 PRO A 35 4.471 -2.073 -3.913 1.00 0.69 H new ATOM 0 HG3 PRO A 35 3.138 -0.944 -3.784 1.00 0.69 H new ATOM 0 HD2 PRO A 35 5.110 -1.243 -6.079 1.00 0.71 H new ATOM 0 HD3 PRO A 35 3.359 -1.259 -6.151 1.00 0.71 H new