USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 235 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 22 TYR OH : rot 180:sc= 0.745 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -171:sc= 0.856 (180deg=0) USER MOD Set 2.1: A 27 SER OG : rot -86:sc= 2.13 USER MOD Set 2.2: A 29 THR OG1 : rot 63:sc= 0.587 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -1.7 K(o=-1.7,f=-0.47) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot -55:sc= 1.25 USER MOD Single : A 25 HIS : no HE2:sc= -0.346 K(o=-0.35,f=-1.7!) USER MOD Single : A 26 ASN : amide:sc= 0.985 K(o=0.98,f=-0.25) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.94 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N GLY A 5 -5.567 10.021 -6.154 1.00 1.67 N ATOM 44 CA GLY A 5 -6.641 9.159 -6.601 1.00 1.04 C ATOM 45 C GLY A 5 -6.797 7.940 -5.720 1.00 0.89 C ATOM 46 O GLY A 5 -7.793 7.220 -5.818 1.00 1.09 O ATOM 0 HA2 GLY A 5 -7.575 9.720 -6.611 1.00 1.04 H new ATOM 0 HA3 GLY A 5 -6.448 8.842 -7.626 1.00 1.04 H new ATOM 50 N LEU A 6 -5.810 7.707 -4.857 1.00 0.74 N ATOM 51 CA LEU A 6 -5.848 6.584 -3.931 1.00 0.69 C ATOM 52 C LEU A 6 -7.018 6.718 -2.956 1.00 0.65 C ATOM 53 O LEU A 6 -7.466 7.831 -2.656 1.00 0.72 O ATOM 54 CB LEU A 6 -4.510 6.447 -3.177 1.00 0.78 C ATOM 55 CG LEU A 6 -3.937 7.723 -2.539 1.00 0.76 C ATOM 56 CD1 LEU A 6 -4.699 8.110 -1.280 1.00 1.41 C ATOM 57 CD2 LEU A 6 -2.462 7.526 -2.219 1.00 1.40 C ATOM 0 H LEU A 6 -4.973 8.285 -4.782 1.00 0.74 H new ATOM 0 HA LEU A 6 -6.000 5.674 -4.511 1.00 0.69 H new ATOM 0 HB2 LEU A 6 -4.638 5.703 -2.391 1.00 0.78 H new ATOM 0 HB3 LEU A 6 -3.768 6.052 -3.871 1.00 0.78 H new ATOM 0 HG LEU A 6 -4.047 8.536 -3.257 1.00 0.76 H new ATOM 0 HD11 LEU A 6 -4.266 9.016 -0.857 1.00 1.41 H new ATOM 0 HD12 LEU A 6 -5.745 8.290 -1.529 1.00 1.41 H new ATOM 0 HD13 LEU A 6 -4.633 7.302 -0.552 1.00 1.41 H new ATOM 0 HD21 LEU A 6 -2.063 8.434 -1.767 1.00 1.40 H new ATOM 0 HD22 LEU A 6 -2.349 6.695 -1.523 1.00 1.40 H new ATOM 0 HD23 LEU A 6 -1.917 7.308 -3.137 1.00 1.40 H new ATOM 69 N PRO A 7 -7.555 5.584 -2.481 1.00 0.62 N ATOM 70 CA PRO A 7 -8.663 5.571 -1.524 1.00 0.67 C ATOM 71 C PRO A 7 -8.243 6.144 -0.171 1.00 0.61 C ATOM 72 O PRO A 7 -7.084 6.011 0.230 1.00 0.53 O ATOM 73 CB PRO A 7 -9.018 4.077 -1.400 1.00 0.69 C ATOM 74 CG PRO A 7 -8.375 3.431 -2.580 1.00 0.70 C ATOM 75 CD PRO A 7 -7.135 4.223 -2.836 1.00 0.60 C ATOM 0 HA PRO A 7 -9.502 6.185 -1.851 1.00 0.67 H new ATOM 0 HB2 PRO A 7 -8.642 3.658 -0.467 1.00 0.69 H new ATOM 0 HB3 PRO A 7 -10.097 3.926 -1.406 1.00 0.69 H new ATOM 0 HG2 PRO A 7 -8.139 2.386 -2.377 1.00 0.70 H new ATOM 0 HG3 PRO A 7 -9.037 3.446 -3.446 1.00 0.70 H new ATOM 0 HD2 PRO A 7 -6.301 3.882 -2.223 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -6.816 4.154 -3.876 1.00 0.60 H new ATOM 83 N PRO A 8 -9.175 6.803 0.539 1.00 0.71 N ATOM 84 CA PRO A 8 -8.908 7.384 1.857 1.00 0.70 C ATOM 85 C PRO A 8 -8.344 6.355 2.830 1.00 0.60 C ATOM 86 O PRO A 8 -8.925 5.290 3.030 1.00 0.69 O ATOM 87 CB PRO A 8 -10.286 7.886 2.329 1.00 0.87 C ATOM 88 CG PRO A 8 -11.277 7.255 1.408 1.00 1.09 C ATOM 89 CD PRO A 8 -10.559 7.040 0.110 1.00 0.89 C ATOM 0 HA PRO A 8 -8.159 8.174 1.809 1.00 0.70 H new ATOM 0 HB2 PRO A 8 -10.474 7.600 3.364 1.00 0.87 H new ATOM 0 HB3 PRO A 8 -10.344 8.973 2.283 1.00 0.87 H new ATOM 0 HG2 PRO A 8 -11.640 6.311 1.814 1.00 1.09 H new ATOM 0 HG3 PRO A 8 -12.146 7.898 1.271 1.00 1.09 H new ATOM 0 HD2 PRO A 8 -10.963 6.190 -0.440 1.00 0.89 H new ATOM 0 HD3 PRO A 8 -10.637 7.909 -0.544 1.00 0.89 H new ATOM 97 N GLY A 9 -7.208 6.684 3.428 1.00 0.49 N ATOM 98 CA GLY A 9 -6.551 5.769 4.340 1.00 0.50 C ATOM 99 C GLY A 9 -5.353 5.092 3.708 1.00 0.37 C ATOM 100 O GLY A 9 -4.487 4.568 4.414 1.00 0.37 O ATOM 0 H GLY A 9 -6.727 7.574 3.297 1.00 0.49 H new ATOM 0 HA2 GLY A 9 -6.232 6.312 5.229 1.00 0.50 H new ATOM 0 HA3 GLY A 9 -7.263 5.012 4.668 1.00 0.50 H new ATOM 104 N TRP A 10 -5.296 5.116 2.378 1.00 0.39 N ATOM 105 CA TRP A 10 -4.167 4.553 1.644 1.00 0.32 C ATOM 106 C TRP A 10 -3.078 5.610 1.489 1.00 0.31 C ATOM 107 O TRP A 10 -3.373 6.797 1.344 1.00 0.47 O ATOM 108 CB TRP A 10 -4.599 4.050 0.256 1.00 0.35 C ATOM 109 CG TRP A 10 -5.563 2.895 0.283 1.00 0.38 C ATOM 110 CD1 TRP A 10 -6.637 2.745 1.108 1.00 0.43 C ATOM 111 CD2 TRP A 10 -5.557 1.742 -0.575 1.00 0.41 C ATOM 112 NE1 TRP A 10 -7.294 1.571 0.823 1.00 0.48 N ATOM 113 CE2 TRP A 10 -6.650 0.936 -0.204 1.00 0.46 C ATOM 114 CE3 TRP A 10 -4.734 1.314 -1.617 1.00 0.44 C ATOM 115 CZ2 TRP A 10 -6.936 -0.272 -0.839 1.00 0.53 C ATOM 116 CZ3 TRP A 10 -5.016 0.118 -2.248 1.00 0.51 C ATOM 117 CH2 TRP A 10 -6.111 -0.663 -1.860 1.00 0.54 C ATOM 0 H TRP A 10 -6.021 5.521 1.786 1.00 0.39 H new ATOM 0 HA TRP A 10 -3.783 3.704 2.210 1.00 0.32 H new ATOM 0 HB2 TRP A 10 -5.056 4.876 -0.290 1.00 0.35 H new ATOM 0 HB3 TRP A 10 -3.711 3.753 -0.301 1.00 0.35 H new ATOM 0 HD1 TRP A 10 -6.930 3.447 1.875 1.00 0.43 H new ATOM 0 HE1 TRP A 10 -8.128 1.228 1.301 1.00 0.48 H new ATOM 0 HE3 TRP A 10 -3.888 1.910 -1.926 1.00 0.44 H new ATOM 0 HZ2 TRP A 10 -7.778 -0.877 -0.537 1.00 0.53 H new ATOM 0 HZ3 TRP A 10 -4.381 -0.220 -3.054 1.00 0.51 H new ATOM 0 HH2 TRP A 10 -6.309 -1.591 -2.375 1.00 0.54 H new ATOM 128 N GLU A 11 -1.827 5.178 1.543 1.00 0.36 N ATOM 129 CA GLU A 11 -0.698 6.081 1.369 1.00 0.45 C ATOM 130 C GLU A 11 0.272 5.507 0.345 1.00 0.41 C ATOM 131 O GLU A 11 0.525 4.301 0.335 1.00 0.44 O ATOM 132 CB GLU A 11 0.011 6.315 2.707 1.00 0.64 C ATOM 133 CG GLU A 11 0.956 7.502 2.697 1.00 1.02 C ATOM 134 CD GLU A 11 0.240 8.792 2.354 1.00 1.43 C ATOM 135 OE1 GLU A 11 -0.442 9.351 3.242 1.00 1.89 O ATOM 136 OE2 GLU A 11 0.338 9.244 1.195 1.00 2.03 O ATOM 0 H GLU A 11 -1.567 4.205 1.706 1.00 0.36 H new ATOM 0 HA GLU A 11 -1.066 7.040 1.005 1.00 0.45 H new ATOM 0 HB2 GLU A 11 -0.739 6.465 3.484 1.00 0.64 H new ATOM 0 HB3 GLU A 11 0.571 5.418 2.973 1.00 0.64 H new ATOM 0 HG2 GLU A 11 1.428 7.598 3.675 1.00 1.02 H new ATOM 0 HG3 GLU A 11 1.752 7.326 1.974 1.00 1.02 H new ATOM 143 N GLU A 12 0.809 6.368 -0.507 1.00 0.51 N ATOM 144 CA GLU A 12 1.680 5.922 -1.587 1.00 0.58 C ATOM 145 C GLU A 12 3.107 5.708 -1.093 1.00 0.61 C ATOM 146 O GLU A 12 3.770 6.637 -0.630 1.00 0.86 O ATOM 147 CB GLU A 12 1.658 6.922 -2.747 1.00 0.88 C ATOM 148 CG GLU A 12 2.510 6.491 -3.930 1.00 1.63 C ATOM 149 CD GLU A 12 2.353 7.406 -5.126 1.00 1.89 C ATOM 150 OE1 GLU A 12 2.875 8.540 -5.086 1.00 1.68 O ATOM 151 OE2 GLU A 12 1.706 6.992 -6.115 1.00 2.58 O ATOM 0 H GLU A 12 0.658 7.376 -0.473 1.00 0.51 H new ATOM 0 HA GLU A 12 1.302 4.965 -1.947 1.00 0.58 H new ATOM 0 HB2 GLU A 12 0.629 7.059 -3.080 1.00 0.88 H new ATOM 0 HB3 GLU A 12 2.009 7.890 -2.389 1.00 0.88 H new ATOM 0 HG2 GLU A 12 3.558 6.469 -3.629 1.00 1.63 H new ATOM 0 HG3 GLU A 12 2.239 5.475 -4.217 1.00 1.63 H new ATOM 158 N LYS A 13 3.557 4.465 -1.178 1.00 0.49 N ATOM 159 CA LYS A 13 4.910 4.088 -0.801 1.00 0.65 C ATOM 160 C LYS A 13 5.516 3.195 -1.876 1.00 0.45 C ATOM 161 O LYS A 13 4.960 3.061 -2.966 1.00 0.48 O ATOM 162 CB LYS A 13 4.903 3.352 0.545 1.00 0.93 C ATOM 163 CG LYS A 13 4.678 4.251 1.750 1.00 0.89 C ATOM 164 CD LYS A 13 5.853 5.192 1.957 1.00 0.92 C ATOM 165 CE LYS A 13 5.700 5.997 3.238 1.00 1.52 C ATOM 166 NZ LYS A 13 6.859 6.895 3.472 1.00 1.84 N ATOM 0 H LYS A 13 2.990 3.686 -1.512 1.00 0.49 H new ATOM 0 HA LYS A 13 5.512 4.992 -0.703 1.00 0.65 H new ATOM 0 HB2 LYS A 13 4.124 2.590 0.525 1.00 0.93 H new ATOM 0 HB3 LYS A 13 5.854 2.833 0.667 1.00 0.93 H new ATOM 0 HG2 LYS A 13 3.765 4.830 1.611 1.00 0.89 H new ATOM 0 HG3 LYS A 13 4.535 3.640 2.642 1.00 0.89 H new ATOM 0 HD2 LYS A 13 6.779 4.618 1.995 1.00 0.92 H new ATOM 0 HD3 LYS A 13 5.933 5.870 1.107 1.00 0.92 H new ATOM 0 HE2 LYS A 13 4.787 6.590 3.187 1.00 1.52 H new ATOM 0 HE3 LYS A 13 5.592 5.317 4.083 1.00 1.52 H new ATOM 0 HZ1 LYS A 13 6.715 7.425 4.355 1.00 1.84 H new ATOM 0 HZ2 LYS A 13 7.728 6.328 3.547 1.00 1.84 H new ATOM 0 HZ3 LYS A 13 6.948 7.561 2.679 1.00 1.84 H new ATOM 180 N GLN A 14 6.646 2.585 -1.567 1.00 0.68 N ATOM 181 CA GLN A 14 7.314 1.697 -2.504 1.00 0.58 C ATOM 182 C GLN A 14 7.747 0.407 -1.815 1.00 0.59 C ATOM 183 O GLN A 14 7.949 0.382 -0.600 1.00 0.72 O ATOM 184 CB GLN A 14 8.517 2.398 -3.159 1.00 0.64 C ATOM 185 CG GLN A 14 9.283 3.335 -2.231 1.00 0.82 C ATOM 186 CD GLN A 14 9.971 2.636 -1.072 1.00 1.24 C ATOM 187 OE1 GLN A 14 10.074 3.191 0.019 1.00 2.06 O ATOM 188 NE2 GLN A 14 10.472 1.434 -1.302 1.00 1.35 N ATOM 0 H GLN A 14 7.123 2.688 -0.671 1.00 0.68 H new ATOM 0 HA GLN A 14 6.604 1.438 -3.290 1.00 0.58 H new ATOM 0 HB2 GLN A 14 9.203 1.639 -3.536 1.00 0.64 H new ATOM 0 HB3 GLN A 14 8.166 2.967 -4.020 1.00 0.64 H new ATOM 0 HG2 GLN A 14 10.032 3.873 -2.813 1.00 0.82 H new ATOM 0 HG3 GLN A 14 8.593 4.079 -1.834 1.00 0.82 H new ATOM 0 HE21 GLN A 14 10.367 1.005 -2.221 1.00 1.35 H new ATOM 0 HE22 GLN A 14 10.964 0.936 -0.560 1.00 1.35 H new ATOM 197 N ASP A 15 7.866 -0.660 -2.590 1.00 0.56 N ATOM 198 CA ASP A 15 8.360 -1.934 -2.082 1.00 0.66 C ATOM 199 C ASP A 15 9.858 -2.057 -2.384 1.00 0.63 C ATOM 200 O ASP A 15 10.506 -1.069 -2.740 1.00 0.58 O ATOM 201 CB ASP A 15 7.589 -3.087 -2.725 1.00 0.80 C ATOM 202 CG ASP A 15 8.100 -3.457 -4.102 1.00 1.66 C ATOM 203 OD1 ASP A 15 8.043 -2.601 -5.002 1.00 2.04 O ATOM 204 OD2 ASP A 15 8.529 -4.608 -4.295 1.00 2.19 O ATOM 0 H ASP A 15 7.625 -0.670 -3.581 1.00 0.56 H new ATOM 0 HA ASP A 15 8.210 -1.978 -1.003 1.00 0.66 H new ATOM 0 HB2 ASP A 15 7.649 -3.961 -2.076 1.00 0.80 H new ATOM 0 HB3 ASP A 15 6.536 -2.815 -2.797 1.00 0.80 H new ATOM 209 N ASP A 16 10.402 -3.264 -2.260 1.00 0.77 N ATOM 210 CA ASP A 16 11.819 -3.501 -2.529 1.00 0.79 C ATOM 211 C ASP A 16 12.126 -3.441 -4.023 1.00 0.73 C ATOM 212 O ASP A 16 13.215 -3.037 -4.420 1.00 0.76 O ATOM 213 CB ASP A 16 12.257 -4.861 -1.986 1.00 0.98 C ATOM 214 CG ASP A 16 12.199 -4.944 -0.477 1.00 1.49 C ATOM 215 OD1 ASP A 16 13.043 -4.308 0.186 1.00 1.63 O ATOM 216 OD2 ASP A 16 11.303 -5.635 0.053 1.00 2.30 O ATOM 0 H ASP A 16 9.883 -4.095 -1.975 1.00 0.77 H new ATOM 0 HA ASP A 16 12.373 -2.710 -2.024 1.00 0.79 H new ATOM 0 HB2 ASP A 16 11.621 -5.637 -2.411 1.00 0.98 H new ATOM 0 HB3 ASP A 16 13.275 -5.067 -2.316 1.00 0.98 H new ATOM 221 N ARG A 17 11.167 -3.847 -4.852 1.00 0.78 N ATOM 222 CA ARG A 17 11.388 -3.907 -6.294 1.00 0.81 C ATOM 223 C ARG A 17 11.248 -2.526 -6.931 1.00 0.72 C ATOM 224 O ARG A 17 11.627 -2.318 -8.083 1.00 0.95 O ATOM 225 CB ARG A 17 10.402 -4.878 -6.942 1.00 0.98 C ATOM 226 CG ARG A 17 10.354 -6.241 -6.271 1.00 1.17 C ATOM 227 CD ARG A 17 11.717 -6.916 -6.239 1.00 1.56 C ATOM 228 NE ARG A 17 11.630 -8.277 -5.701 1.00 2.25 N ATOM 229 CZ ARG A 17 12.638 -9.145 -5.687 1.00 3.15 C ATOM 230 NH1 ARG A 17 13.846 -8.785 -6.089 1.00 3.66 N ATOM 231 NH2 ARG A 17 12.440 -10.376 -5.235 1.00 3.93 N ATOM 0 H ARG A 17 10.236 -4.137 -4.553 1.00 0.78 H new ATOM 0 HA ARG A 17 12.405 -4.262 -6.462 1.00 0.81 H new ATOM 0 HB2 ARG A 17 9.405 -4.437 -6.921 1.00 0.98 H new ATOM 0 HB3 ARG A 17 10.671 -5.009 -7.990 1.00 0.98 H new ATOM 0 HG2 ARG A 17 9.982 -6.129 -5.253 1.00 1.17 H new ATOM 0 HG3 ARG A 17 9.647 -6.880 -6.800 1.00 1.17 H new ATOM 0 HD2 ARG A 17 12.132 -6.948 -7.246 1.00 1.56 H new ATOM 0 HD3 ARG A 17 12.402 -6.326 -5.630 1.00 1.56 H new ATOM 0 HE ARG A 17 10.737 -8.579 -5.311 1.00 2.25 H new ATOM 0 HH11 ARG A 17 14.013 -7.833 -6.414 1.00 3.66 H new ATOM 0 HH12 ARG A 17 14.611 -9.460 -6.074 1.00 3.66 H new ATOM 0 HH21 ARG A 17 11.518 -10.654 -4.900 1.00 3.93 H new ATOM 0 HH22 ARG A 17 13.210 -11.045 -5.223 1.00 3.93 H new ATOM 245 N GLY A 18 10.694 -1.588 -6.181 1.00 0.61 N ATOM 246 CA GLY A 18 10.540 -0.238 -6.680 1.00 0.64 C ATOM 247 C GLY A 18 9.177 0.001 -7.286 1.00 0.56 C ATOM 248 O GLY A 18 9.029 0.818 -8.192 1.00 0.71 O ATOM 0 H GLY A 18 10.347 -1.737 -5.233 1.00 0.61 H new ATOM 0 HA2 GLY A 18 10.701 0.468 -5.865 1.00 0.64 H new ATOM 0 HA3 GLY A 18 11.307 -0.041 -7.429 1.00 0.64 H new ATOM 252 N ARG A 19 8.192 -0.736 -6.811 1.00 0.48 N ATOM 253 CA ARG A 19 6.821 -0.551 -7.240 1.00 0.54 C ATOM 254 C ARG A 19 6.096 0.327 -6.245 1.00 0.42 C ATOM 255 O ARG A 19 6.275 0.177 -5.034 1.00 0.41 O ATOM 256 CB ARG A 19 6.092 -1.886 -7.350 1.00 0.66 C ATOM 257 CG ARG A 19 6.355 -2.651 -8.632 1.00 1.13 C ATOM 258 CD ARG A 19 7.813 -3.056 -8.769 1.00 1.58 C ATOM 259 NE ARG A 19 8.072 -3.740 -10.034 1.00 2.04 N ATOM 260 CZ ARG A 19 9.037 -3.385 -10.880 1.00 2.91 C ATOM 261 NH1 ARG A 19 9.835 -2.364 -10.594 1.00 3.52 N ATOM 262 NH2 ARG A 19 9.197 -4.050 -12.013 1.00 3.49 N ATOM 0 H ARG A 19 8.319 -1.476 -6.121 1.00 0.48 H new ATOM 0 HA ARG A 19 6.833 -0.080 -8.223 1.00 0.54 H new ATOM 0 HB2 ARG A 19 6.379 -2.512 -6.505 1.00 0.66 H new ATOM 0 HB3 ARG A 19 5.020 -1.707 -7.264 1.00 0.66 H new ATOM 0 HG2 ARG A 19 5.728 -3.542 -8.656 1.00 1.13 H new ATOM 0 HG3 ARG A 19 6.069 -2.036 -9.485 1.00 1.13 H new ATOM 0 HD2 ARG A 19 8.444 -2.170 -8.700 1.00 1.58 H new ATOM 0 HD3 ARG A 19 8.088 -3.709 -7.940 1.00 1.58 H new ATOM 0 HE ARG A 19 7.481 -4.533 -10.283 1.00 2.04 H new ATOM 0 HH11 ARG A 19 9.710 -1.848 -9.723 1.00 3.52 H new ATOM 0 HH12 ARG A 19 10.573 -2.096 -11.245 1.00 3.52 H new ATOM 0 HH21 ARG A 19 8.582 -4.832 -12.236 1.00 3.49 H new ATOM 0 HH22 ARG A 19 9.935 -3.780 -12.663 1.00 3.49 H new ATOM 276 N SER A 20 5.286 1.238 -6.744 1.00 0.41 N ATOM 277 CA SER A 20 4.520 2.105 -5.878 1.00 0.40 C ATOM 278 C SER A 20 3.261 1.385 -5.404 1.00 0.44 C ATOM 279 O SER A 20 2.326 1.160 -6.177 1.00 0.58 O ATOM 280 CB SER A 20 4.153 3.390 -6.619 1.00 0.56 C ATOM 281 OG SER A 20 5.256 3.871 -7.371 1.00 1.26 O ATOM 0 H SER A 20 5.143 1.396 -7.741 1.00 0.41 H new ATOM 0 HA SER A 20 5.122 2.365 -5.007 1.00 0.40 H new ATOM 0 HB2 SER A 20 3.308 3.204 -7.282 1.00 0.56 H new ATOM 0 HB3 SER A 20 3.836 4.149 -5.904 1.00 0.56 H new ATOM 0 HG SER A 20 4.999 4.693 -7.839 1.00 1.26 H new ATOM 287 N TYR A 21 3.244 1.011 -4.135 1.00 0.41 N ATOM 288 CA TYR A 21 2.071 0.383 -3.557 1.00 0.55 C ATOM 289 C TYR A 21 1.448 1.308 -2.526 1.00 0.48 C ATOM 290 O TYR A 21 1.999 2.365 -2.222 1.00 0.47 O ATOM 291 CB TYR A 21 2.369 -1.010 -2.965 1.00 0.67 C ATOM 292 CG TYR A 21 3.447 -1.090 -1.894 1.00 0.83 C ATOM 293 CD1 TYR A 21 3.825 0.059 -1.215 1.00 0.97 C ATOM 294 CD2 TYR A 21 4.098 -2.278 -1.580 1.00 1.35 C ATOM 295 CE1 TYR A 21 4.819 0.034 -0.261 1.00 1.33 C ATOM 296 CE2 TYR A 21 5.091 -2.313 -0.619 1.00 1.71 C ATOM 297 CZ TYR A 21 5.384 -1.322 0.087 1.00 1.62 C ATOM 298 OH TYR A 21 6.436 -1.174 0.989 1.00 2.07 O ATOM 0 H TYR A 21 4.025 1.131 -3.490 1.00 0.41 H new ATOM 0 HA TYR A 21 1.355 0.215 -4.361 1.00 0.55 H new ATOM 0 HB2 TYR A 21 1.444 -1.404 -2.544 1.00 0.67 H new ATOM 0 HB3 TYR A 21 2.655 -1.672 -3.783 1.00 0.67 H new ATOM 0 HD1 TYR A 21 3.330 0.992 -1.439 1.00 0.97 H new ATOM 0 HD2 TYR A 21 3.824 -3.187 -2.095 1.00 1.35 H new ATOM 0 HE1 TYR A 21 5.175 0.937 0.213 1.00 1.33 H new ATOM 0 HE2 TYR A 21 5.636 -3.233 -0.471 1.00 1.71 H new ATOM 0 HH TYR A 21 7.103 -0.561 0.615 1.00 2.07 H new ATOM 308 N TYR A 22 0.307 0.923 -1.986 1.00 0.50 N ATOM 309 CA TYR A 22 -0.430 1.813 -1.115 1.00 0.47 C ATOM 310 C TYR A 22 -0.738 1.137 0.211 1.00 0.45 C ATOM 311 O TYR A 22 -1.295 0.041 0.257 1.00 0.53 O ATOM 312 CB TYR A 22 -1.713 2.277 -1.805 1.00 0.56 C ATOM 313 CG TYR A 22 -1.480 2.870 -3.184 1.00 0.66 C ATOM 314 CD1 TYR A 22 -1.506 2.076 -4.326 1.00 0.89 C ATOM 315 CD2 TYR A 22 -1.250 4.230 -3.343 1.00 0.76 C ATOM 316 CE1 TYR A 22 -1.302 2.625 -5.580 1.00 1.04 C ATOM 317 CE2 TYR A 22 -1.051 4.784 -4.594 1.00 0.92 C ATOM 318 CZ TYR A 22 -1.032 3.937 -5.719 1.00 0.99 C ATOM 319 OH TYR A 22 -0.879 4.531 -6.955 1.00 1.19 O ATOM 0 H TYR A 22 -0.124 0.010 -2.134 1.00 0.50 H new ATOM 0 HA TYR A 22 0.186 2.688 -0.906 1.00 0.47 H new ATOM 0 HB2 TYR A 22 -2.395 1.431 -1.893 1.00 0.56 H new ATOM 0 HB3 TYR A 22 -2.205 3.020 -1.177 1.00 0.56 H new ATOM 0 HD1 TYR A 22 -1.688 1.016 -4.233 1.00 0.89 H new ATOM 0 HD2 TYR A 22 -1.226 4.868 -2.472 1.00 0.76 H new ATOM 0 HE1 TYR A 22 -1.360 1.995 -6.455 1.00 1.04 H new ATOM 0 HE2 TYR A 22 -0.912 5.849 -4.707 1.00 0.92 H new ATOM 0 HH TYR A 22 -0.690 5.485 -6.838 1.00 1.19 H new ATOM 329 N VAL A 23 -0.352 1.794 1.286 1.00 0.45 N ATOM 330 CA VAL A 23 -0.498 1.238 2.621 1.00 0.45 C ATOM 331 C VAL A 23 -1.748 1.760 3.319 1.00 0.33 C ATOM 332 O VAL A 23 -2.044 2.953 3.275 1.00 0.40 O ATOM 333 CB VAL A 23 0.750 1.540 3.480 1.00 0.54 C ATOM 334 CG1 VAL A 23 1.089 3.019 3.441 1.00 0.94 C ATOM 335 CG2 VAL A 23 0.545 1.084 4.919 1.00 0.95 C ATOM 0 H VAL A 23 0.069 2.723 1.262 1.00 0.45 H new ATOM 0 HA VAL A 23 -0.601 0.159 2.509 1.00 0.45 H new ATOM 0 HB VAL A 23 1.586 0.982 3.058 1.00 0.54 H new ATOM 0 HG11 VAL A 23 1.971 3.206 4.053 1.00 0.94 H new ATOM 0 HG12 VAL A 23 1.291 3.319 2.413 1.00 0.94 H new ATOM 0 HG13 VAL A 23 0.249 3.595 3.829 1.00 0.94 H new ATOM 0 HG21 VAL A 23 1.438 1.308 5.502 1.00 0.95 H new ATOM 0 HG22 VAL A 23 -0.310 1.607 5.348 1.00 0.95 H new ATOM 0 HG23 VAL A 23 0.360 0.010 4.937 1.00 0.95 H new ATOM 345 N ASP A 24 -2.480 0.853 3.952 1.00 0.30 N ATOM 346 CA ASP A 24 -3.646 1.221 4.739 1.00 0.29 C ATOM 347 C ASP A 24 -3.250 1.446 6.193 1.00 0.34 C ATOM 348 O ASP A 24 -2.591 0.607 6.812 1.00 0.42 O ATOM 349 CB ASP A 24 -4.721 0.141 4.650 1.00 0.40 C ATOM 350 CG ASP A 24 -5.784 0.321 5.709 1.00 1.11 C ATOM 351 OD1 ASP A 24 -6.406 1.398 5.744 1.00 1.35 O ATOM 352 OD2 ASP A 24 -6.024 -0.626 6.486 1.00 1.75 O ATOM 0 H ASP A 24 -2.284 -0.148 3.934 1.00 0.30 H new ATOM 0 HA ASP A 24 -4.053 2.148 4.335 1.00 0.29 H new ATOM 0 HB2 ASP A 24 -5.183 0.168 3.663 1.00 0.40 H new ATOM 0 HB3 ASP A 24 -4.260 -0.841 4.760 1.00 0.40 H new ATOM 357 N HIS A 25 -3.641 2.586 6.734 1.00 0.40 N ATOM 358 CA HIS A 25 -3.282 2.951 8.098 1.00 0.52 C ATOM 359 C HIS A 25 -4.217 2.304 9.121 1.00 0.67 C ATOM 360 O HIS A 25 -3.967 2.372 10.326 1.00 0.83 O ATOM 361 CB HIS A 25 -3.285 4.472 8.264 1.00 0.60 C ATOM 362 CG HIS A 25 -2.232 5.171 7.456 1.00 0.66 C ATOM 363 ND1 HIS A 25 -0.886 5.117 7.755 1.00 0.79 N ATOM 364 CD2 HIS A 25 -2.337 5.938 6.346 1.00 0.86 C ATOM 365 CE1 HIS A 25 -0.211 5.819 6.862 1.00 0.91 C ATOM 366 NE2 HIS A 25 -1.069 6.331 5.994 1.00 0.98 N ATOM 0 H HIS A 25 -4.210 3.280 6.249 1.00 0.40 H new ATOM 0 HA HIS A 25 -2.276 2.576 8.284 1.00 0.52 H new ATOM 0 HB2 HIS A 25 -4.264 4.857 7.979 1.00 0.60 H new ATOM 0 HB3 HIS A 25 -3.142 4.714 9.317 1.00 0.60 H new ATOM 0 HD1 HIS A 25 -0.476 4.614 8.542 1.00 0.79 H new ATOM 0 HD2 HIS A 25 -3.251 6.194 5.831 1.00 0.86 H new ATOM 0 HE1 HIS A 25 0.861 5.953 6.843 1.00 0.91 H new ATOM 375 N ASN A 26 -5.285 1.672 8.646 1.00 0.72 N ATOM 376 CA ASN A 26 -6.277 1.077 9.541 1.00 0.94 C ATOM 377 C ASN A 26 -5.843 -0.310 9.996 1.00 1.11 C ATOM 378 O ASN A 26 -5.905 -0.632 11.185 1.00 1.40 O ATOM 379 CB ASN A 26 -7.647 0.990 8.862 1.00 1.08 C ATOM 380 CG ASN A 26 -8.225 2.355 8.525 1.00 1.05 C ATOM 381 OD1 ASN A 26 -8.893 2.979 9.349 1.00 1.39 O ATOM 382 ND2 ASN A 26 -7.987 2.822 7.309 1.00 0.93 N ATOM 0 H ASN A 26 -5.487 1.558 7.653 1.00 0.72 H new ATOM 0 HA ASN A 26 -6.356 1.724 10.414 1.00 0.94 H new ATOM 0 HB2 ASN A 26 -7.558 0.403 7.948 1.00 1.08 H new ATOM 0 HB3 ASN A 26 -8.339 0.459 9.516 1.00 1.08 H new ATOM 0 HD21 ASN A 26 -8.362 3.728 7.028 1.00 0.93 H new ATOM 0 HD22 ASN A 26 -7.429 2.276 6.653 1.00 0.93 H new ATOM 389 N SER A 27 -5.404 -1.128 9.050 1.00 1.02 N ATOM 390 CA SER A 27 -4.975 -2.483 9.350 1.00 1.25 C ATOM 391 C SER A 27 -3.516 -2.490 9.800 1.00 1.10 C ATOM 392 O SER A 27 -3.005 -3.510 10.266 1.00 1.39 O ATOM 393 CB SER A 27 -5.165 -3.370 8.115 1.00 1.43 C ATOM 394 OG SER A 27 -4.550 -2.791 6.974 1.00 2.01 O ATOM 0 H SER A 27 -5.336 -0.874 8.065 1.00 1.02 H new ATOM 0 HA SER A 27 -5.583 -2.879 10.164 1.00 1.25 H new ATOM 0 HB2 SER A 27 -4.739 -4.356 8.302 1.00 1.43 H new ATOM 0 HB3 SER A 27 -6.229 -3.513 7.926 1.00 1.43 H new ATOM 0 HG SER A 27 -5.173 -2.165 6.549 1.00 2.01 H new ATOM 400 N LYS A 28 -2.864 -1.328 9.673 1.00 0.85 N ATOM 401 CA LYS A 28 -1.442 -1.182 9.986 1.00 1.07 C ATOM 402 C LYS A 28 -0.617 -2.026 9.022 1.00 1.05 C ATOM 403 O LYS A 28 0.485 -2.470 9.348 1.00 1.55 O ATOM 404 CB LYS A 28 -1.140 -1.585 11.438 1.00 1.57 C ATOM 405 CG LYS A 28 -1.956 -0.831 12.479 1.00 1.79 C ATOM 406 CD LYS A 28 -1.756 0.674 12.389 1.00 2.06 C ATOM 407 CE LYS A 28 -0.318 1.084 12.681 1.00 2.71 C ATOM 408 NZ LYS A 28 -0.158 2.561 12.677 1.00 3.25 N ATOM 0 H LYS A 28 -3.307 -0.467 9.352 1.00 0.85 H new ATOM 0 HA LYS A 28 -1.174 -0.132 9.873 1.00 1.07 H new ATOM 0 HB2 LYS A 28 -1.325 -2.653 11.552 1.00 1.57 H new ATOM 0 HB3 LYS A 28 -0.081 -1.422 11.635 1.00 1.57 H new ATOM 0 HG2 LYS A 28 -3.013 -1.063 12.347 1.00 1.79 H new ATOM 0 HG3 LYS A 28 -1.676 -1.174 13.475 1.00 1.79 H new ATOM 0 HD2 LYS A 28 -2.034 1.016 11.392 1.00 2.06 H new ATOM 0 HD3 LYS A 28 -2.423 1.170 13.094 1.00 2.06 H new ATOM 0 HE2 LYS A 28 -0.016 0.688 13.650 1.00 2.71 H new ATOM 0 HE3 LYS A 28 0.345 0.644 11.936 1.00 2.71 H new ATOM 0 HZ1 LYS A 28 0.833 2.803 12.879 1.00 3.25 H new ATOM 0 HZ2 LYS A 28 -0.423 2.936 11.744 1.00 3.25 H new ATOM 0 HZ3 LYS A 28 -0.772 2.979 13.405 1.00 3.25 H new ATOM 422 N THR A 29 -1.151 -2.222 7.827 1.00 0.69 N ATOM 423 CA THR A 29 -0.505 -3.049 6.827 1.00 0.85 C ATOM 424 C THR A 29 -0.534 -2.377 5.462 1.00 0.74 C ATOM 425 O THR A 29 -1.448 -1.616 5.151 1.00 0.80 O ATOM 426 CB THR A 29 -1.177 -4.432 6.725 1.00 1.08 C ATOM 427 OG1 THR A 29 -2.413 -4.445 7.451 1.00 1.48 O ATOM 428 CG2 THR A 29 -0.270 -5.512 7.277 1.00 1.84 C ATOM 0 H THR A 29 -2.037 -1.815 7.527 1.00 0.69 H new ATOM 0 HA THR A 29 0.530 -3.181 7.141 1.00 0.85 H new ATOM 0 HB THR A 29 -1.371 -4.629 5.671 1.00 1.08 H new ATOM 0 HG1 THR A 29 -3.035 -3.803 7.049 1.00 1.48 H new ATOM 0 HG21 THR A 29 -0.765 -6.480 7.195 1.00 1.84 H new ATOM 0 HG22 THR A 29 0.660 -5.531 6.710 1.00 1.84 H new ATOM 0 HG23 THR A 29 -0.052 -5.304 8.324 1.00 1.84 H new ATOM 436 N THR A 30 0.472 -2.648 4.657 1.00 0.79 N ATOM 437 CA THR A 30 0.511 -2.128 3.313 1.00 0.73 C ATOM 438 C THR A 30 -0.215 -3.087 2.374 1.00 0.71 C ATOM 439 O THR A 30 -0.167 -4.301 2.560 1.00 0.82 O ATOM 440 CB THR A 30 1.964 -1.915 2.850 1.00 0.85 C ATOM 441 OG1 THR A 30 2.594 -0.929 3.666 1.00 1.73 O ATOM 442 CG2 THR A 30 2.019 -1.479 1.397 1.00 1.50 C ATOM 0 H THR A 30 1.272 -3.226 4.913 1.00 0.79 H new ATOM 0 HA THR A 30 0.010 -1.160 3.295 1.00 0.73 H new ATOM 0 HB THR A 30 2.491 -2.865 2.945 1.00 0.85 H new ATOM 0 HG1 THR A 30 3.518 -0.799 3.368 1.00 1.73 H new ATOM 0 HG21 THR A 30 3.058 -1.337 1.099 1.00 1.50 H new ATOM 0 HG22 THR A 30 1.563 -2.245 0.770 1.00 1.50 H new ATOM 0 HG23 THR A 30 1.475 -0.542 1.278 1.00 1.50 H new ATOM 450 N THR A 31 -0.907 -2.544 1.394 1.00 0.74 N ATOM 451 CA THR A 31 -1.638 -3.354 0.442 1.00 0.82 C ATOM 452 C THR A 31 -1.072 -3.169 -0.957 1.00 0.73 C ATOM 453 O THR A 31 -1.084 -2.062 -1.488 1.00 1.05 O ATOM 454 CB THR A 31 -3.121 -2.950 0.437 1.00 1.11 C ATOM 455 OG1 THR A 31 -3.600 -2.874 1.786 1.00 1.61 O ATOM 456 CG2 THR A 31 -3.959 -3.949 -0.349 1.00 1.12 C ATOM 0 H THR A 31 -0.979 -1.539 1.236 1.00 0.74 H new ATOM 0 HA THR A 31 -1.541 -4.399 0.736 1.00 0.82 H new ATOM 0 HB THR A 31 -3.211 -1.976 -0.044 1.00 1.11 H new ATOM 0 HG1 THR A 31 -4.545 -2.615 1.783 1.00 1.61 H new ATOM 0 HG21 THR A 31 -5.004 -3.638 -0.336 1.00 1.12 H new ATOM 0 HG22 THR A 31 -3.606 -3.989 -1.379 1.00 1.12 H new ATOM 0 HG23 THR A 31 -3.869 -4.936 0.104 1.00 1.12 H new ATOM 464 N TRP A 32 -0.552 -4.224 -1.567 1.00 0.62 N ATOM 465 CA TRP A 32 -0.115 -4.076 -2.940 1.00 0.61 C ATOM 466 C TRP A 32 -1.328 -4.247 -3.845 1.00 1.02 C ATOM 467 O TRP A 32 -1.694 -5.364 -4.211 1.00 1.78 O ATOM 468 CB TRP A 32 0.968 -5.101 -3.303 1.00 0.99 C ATOM 469 CG TRP A 32 1.945 -4.603 -4.339 1.00 1.89 C ATOM 470 CD1 TRP A 32 3.308 -4.596 -4.230 1.00 2.87 C ATOM 471 CD2 TRP A 32 1.644 -4.015 -5.621 1.00 2.27 C ATOM 472 NE1 TRP A 32 3.871 -4.061 -5.364 1.00 3.82 N ATOM 473 CE2 TRP A 32 2.872 -3.696 -6.229 1.00 3.44 C ATOM 474 CE3 TRP A 32 0.463 -3.730 -6.315 1.00 1.92 C ATOM 475 CZ2 TRP A 32 2.949 -3.108 -7.491 1.00 4.10 C ATOM 476 CZ3 TRP A 32 0.542 -3.148 -7.565 1.00 2.56 C ATOM 477 CH2 TRP A 32 1.777 -2.842 -8.142 1.00 3.59 C ATOM 0 H TRP A 32 -0.427 -5.149 -1.155 1.00 0.62 H new ATOM 0 HA TRP A 32 0.325 -3.087 -3.071 1.00 0.61 H new ATOM 0 HB2 TRP A 32 1.515 -5.374 -2.401 1.00 0.99 H new ATOM 0 HB3 TRP A 32 0.489 -6.008 -3.673 1.00 0.99 H new ATOM 0 HD1 TRP A 32 3.862 -4.958 -3.377 1.00 2.87 H new ATOM 0 HE1 TRP A 32 4.871 -3.953 -5.534 1.00 3.82 H new ATOM 0 HE3 TRP A 32 -0.497 -3.962 -5.879 1.00 1.92 H new ATOM 0 HZ2 TRP A 32 3.903 -2.871 -7.939 1.00 4.10 H new ATOM 0 HZ3 TRP A 32 -0.366 -2.926 -8.106 1.00 2.56 H new ATOM 0 HH2 TRP A 32 1.806 -2.387 -9.121 1.00 3.59 H new ATOM 488 N SER A 33 -1.967 -3.138 -4.168 1.00 1.25 N ATOM 489 CA SER A 33 -3.078 -3.131 -5.098 1.00 1.81 C ATOM 490 C SER A 33 -2.928 -1.937 -6.028 1.00 1.10 C ATOM 491 O SER A 33 -2.375 -0.911 -5.623 1.00 1.02 O ATOM 492 CB SER A 33 -4.417 -3.071 -4.347 1.00 2.86 C ATOM 493 OG SER A 33 -5.514 -3.272 -5.225 1.00 3.49 O ATOM 0 H SER A 33 -1.730 -2.219 -3.793 1.00 1.25 H new ATOM 0 HA SER A 33 -3.071 -4.052 -5.681 1.00 1.81 H new ATOM 0 HB2 SER A 33 -4.431 -3.830 -3.565 1.00 2.86 H new ATOM 0 HB3 SER A 33 -4.516 -2.104 -3.854 1.00 2.86 H new ATOM 0 HG SER A 33 -6.351 -3.230 -4.717 1.00 3.49 H new ATOM 499 N LYS A 34 -3.375 -2.068 -7.267 1.00 1.61 N ATOM 500 CA LYS A 34 -3.453 -0.921 -8.161 1.00 1.55 C ATOM 501 C LYS A 34 -4.891 -0.413 -8.245 1.00 1.16 C ATOM 502 O LYS A 34 -5.700 -0.940 -9.014 1.00 1.47 O ATOM 503 CB LYS A 34 -2.943 -1.282 -9.562 1.00 2.47 C ATOM 504 CG LYS A 34 -3.012 -0.144 -10.584 1.00 2.60 C ATOM 505 CD LYS A 34 -1.833 0.822 -10.478 1.00 3.29 C ATOM 506 CE LYS A 34 -2.000 1.831 -9.348 1.00 3.47 C ATOM 507 NZ LYS A 34 -0.868 2.799 -9.310 1.00 4.47 N ATOM 0 H LYS A 34 -3.687 -2.949 -7.675 1.00 1.61 H new ATOM 0 HA LYS A 34 -2.819 -0.133 -7.756 1.00 1.55 H new ATOM 0 HB2 LYS A 34 -1.909 -1.617 -9.482 1.00 2.47 H new ATOM 0 HB3 LYS A 34 -3.523 -2.125 -9.938 1.00 2.47 H new ATOM 0 HG2 LYS A 34 -3.040 -0.566 -11.589 1.00 2.60 H new ATOM 0 HG3 LYS A 34 -3.941 0.408 -10.444 1.00 2.60 H new ATOM 0 HD2 LYS A 34 -0.916 0.254 -10.320 1.00 3.29 H new ATOM 0 HD3 LYS A 34 -1.719 1.355 -11.422 1.00 3.29 H new ATOM 0 HE2 LYS A 34 -2.938 2.371 -9.476 1.00 3.47 H new ATOM 0 HE3 LYS A 34 -2.063 1.305 -8.395 1.00 3.47 H new ATOM 0 HZ1 LYS A 34 -0.931 3.373 -8.445 1.00 4.47 H new ATOM 0 HZ2 LYS A 34 0.033 2.280 -9.317 1.00 4.47 H new ATOM 0 HZ3 LYS A 34 -0.915 3.421 -10.142 1.00 4.47 H new ATOM 521 N PRO A 35 -5.252 0.590 -7.425 1.00 1.15 N ATOM 522 CA PRO A 35 -6.554 1.239 -7.524 1.00 1.50 C ATOM 523 C PRO A 35 -6.706 1.928 -8.872 1.00 1.61 C ATOM 524 O PRO A 35 -5.709 2.328 -9.482 1.00 1.62 O ATOM 525 CB PRO A 35 -6.563 2.264 -6.382 1.00 1.93 C ATOM 526 CG PRO A 35 -5.135 2.434 -5.990 1.00 1.86 C ATOM 527 CD PRO A 35 -4.434 1.150 -6.345 1.00 1.56 C ATOM 0 HA PRO A 35 -7.379 0.531 -7.447 1.00 1.50 H new ATOM 0 HB2 PRO A 35 -6.996 3.210 -6.707 1.00 1.93 H new ATOM 0 HB3 PRO A 35 -7.161 1.911 -5.542 1.00 1.93 H new ATOM 0 HG2 PRO A 35 -4.687 3.278 -6.515 1.00 1.86 H new ATOM 0 HG3 PRO A 35 -5.048 2.640 -4.923 1.00 1.86 H new ATOM 0 HD2 PRO A 35 -3.410 1.331 -6.672 1.00 1.56 H new ATOM 0 HD3 PRO A 35 -4.382 0.474 -5.492 1.00 1.56 H new