USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 209 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 11 SER OG : rot -20:sc= 0.345 USER MOD Set 1.2: A 26 ASN : amide:sc= -1.8 K(o=-1.2,f=-7.8!) USER MOD Set 1.3: A 29 THR OG1 : rot -83:sc= 0.269 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.143 X(o=-0.14,f=-0.02) USER MOD Single : A 16 LYS NZ :NH3+ 140:sc= -1.12 (180deg=-3.5!) USER MOD Single : A 17 SER OG : rot 180:sc= 0.822 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 148:sc= -0.138 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.72 USER MOD Single : A 30 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0242) USER MOD Single : A 31 GLN : amide:sc= -0.59 K(o=-0.59,f=-2.4!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.197 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 2.142 -2.289 -2.096 1.00 13.35 N ATOM 9 CA SER A 11 2.843 -3.512 -2.465 1.00 62.51 C ATOM 10 C SER A 11 2.179 -4.177 -3.667 1.00 64.23 C ATOM 11 O SER A 11 2.579 -5.262 -4.089 1.00 62.33 O ATOM 12 CB SER A 11 2.875 -4.484 -1.284 1.00 34.03 C ATOM 13 OG SER A 11 1.627 -4.511 -0.613 1.00 32.44 O ATOM 0 HA SER A 11 3.865 -3.247 -2.736 1.00 62.51 H new ATOM 0 HB2 SER A 11 3.123 -5.484 -1.639 1.00 34.03 H new ATOM 0 HB3 SER A 11 3.660 -4.189 -0.587 1.00 34.03 H new ATOM 0 HG SER A 11 1.122 -3.699 -0.829 1.00 32.44 H new ATOM 19 N TRP A 12 1.164 -3.518 -4.213 1.00 71.23 N ATOM 20 CA TRP A 12 0.444 -4.045 -5.367 1.00 54.53 C ATOM 21 C TRP A 12 1.303 -3.972 -6.625 1.00 12.23 C ATOM 22 O TRP A 12 1.705 -2.889 -7.053 1.00 31.50 O ATOM 23 CB TRP A 12 -0.858 -3.270 -5.579 1.00 11.25 C ATOM 24 CG TRP A 12 -1.830 -3.421 -4.447 1.00 45.32 C ATOM 25 CD1 TRP A 12 -1.701 -2.918 -3.184 1.00 23.32 C ATOM 26 CD2 TRP A 12 -3.077 -4.123 -4.477 1.00 1.24 C ATOM 27 NE1 TRP A 12 -2.793 -3.266 -2.426 1.00 41.10 N ATOM 28 CE2 TRP A 12 -3.652 -4.004 -3.196 1.00 71.12 C ATOM 29 CE3 TRP A 12 -3.765 -4.838 -5.460 1.00 70.13 C ATOM 30 CZ2 TRP A 12 -4.881 -4.576 -2.877 1.00 2.44 C ATOM 31 CZ3 TRP A 12 -4.984 -5.405 -5.141 1.00 53.04 C ATOM 32 CH2 TRP A 12 -5.533 -5.271 -3.859 1.00 5.41 C ATOM 0 H TRP A 12 0.821 -2.619 -3.876 1.00 71.23 H new ATOM 0 HA TRP A 12 0.209 -5.091 -5.170 1.00 54.53 H new ATOM 0 HB2 TRP A 12 -0.626 -2.213 -5.711 1.00 11.25 H new ATOM 0 HB3 TRP A 12 -1.329 -3.610 -6.501 1.00 11.25 H new ATOM 0 HD1 TRP A 12 -0.864 -2.333 -2.833 1.00 23.32 H new ATOM 0 HE1 TRP A 12 -2.940 -3.015 -1.448 1.00 41.10 H new ATOM 0 HE3 TRP A 12 -3.352 -4.946 -6.452 1.00 70.13 H new ATOM 0 HZ2 TRP A 12 -5.305 -4.475 -1.889 1.00 2.44 H new ATOM 0 HZ3 TRP A 12 -5.523 -5.961 -5.893 1.00 53.04 H new ATOM 0 HH2 TRP A 12 -6.489 -5.725 -3.642 1.00 5.41 H new ATOM 43 N THR A 13 1.581 -5.131 -7.214 1.00 5.41 N ATOM 44 CA THR A 13 2.394 -5.198 -8.422 1.00 52.11 C ATOM 45 C THR A 13 1.521 -5.191 -9.672 1.00 65.12 C ATOM 46 O THR A 13 0.462 -5.816 -9.704 1.00 22.43 O ATOM 47 CB THR A 13 3.279 -6.458 -8.434 1.00 60.44 C ATOM 48 OG1 THR A 13 2.460 -7.632 -8.472 1.00 34.13 O ATOM 49 CG2 THR A 13 4.178 -6.500 -7.208 1.00 21.20 C ATOM 0 H THR A 13 1.255 -6.036 -6.874 1.00 5.41 H new ATOM 0 HA THR A 13 3.033 -4.315 -8.423 1.00 52.11 H new ATOM 0 HB THR A 13 3.907 -6.425 -9.324 1.00 60.44 H new ATOM 0 HG1 THR A 13 3.031 -8.429 -8.481 1.00 34.13 H new ATOM 0 HG21 THR A 13 4.794 -7.399 -7.239 1.00 21.20 H new ATOM 0 HG22 THR A 13 4.821 -5.620 -7.198 1.00 21.20 H new ATOM 0 HG23 THR A 13 3.564 -6.511 -6.307 1.00 21.20 H new ATOM 57 N GLU A 14 1.974 -4.481 -10.700 1.00 44.45 N ATOM 58 CA GLU A 14 1.233 -4.393 -11.953 1.00 64.53 C ATOM 59 C GLU A 14 1.762 -5.402 -12.969 1.00 42.34 C ATOM 60 O GLU A 14 2.877 -5.264 -13.475 1.00 33.31 O ATOM 61 CB GLU A 14 1.324 -2.978 -12.528 1.00 22.21 C ATOM 62 CG GLU A 14 0.056 -2.524 -13.230 1.00 14.32 C ATOM 63 CD GLU A 14 0.238 -1.217 -13.976 1.00 42.53 C ATOM 64 OE1 GLU A 14 0.189 -0.150 -13.328 1.00 74.51 O ATOM 65 OE2 GLU A 14 0.431 -1.260 -15.209 1.00 60.35 O ATOM 0 H GLU A 14 2.850 -3.959 -10.690 1.00 44.45 H new ATOM 0 HA GLU A 14 0.189 -4.625 -11.745 1.00 64.53 H new ATOM 0 HB2 GLU A 14 1.552 -2.281 -11.722 1.00 22.21 H new ATOM 0 HB3 GLU A 14 2.155 -2.934 -13.232 1.00 22.21 H new ATOM 0 HG2 GLU A 14 -0.263 -3.296 -13.930 1.00 14.32 H new ATOM 0 HG3 GLU A 14 -0.741 -2.411 -12.495 1.00 14.32 H new ATOM 72 N HIS A 15 0.955 -6.416 -13.264 1.00 15.34 N ATOM 73 CA HIS A 15 1.340 -7.448 -14.219 1.00 42.12 C ATOM 74 C HIS A 15 0.225 -7.696 -15.231 1.00 2.32 C ATOM 75 O HIS A 15 -0.922 -7.945 -14.858 1.00 44.23 O ATOM 76 CB HIS A 15 1.680 -8.747 -13.489 1.00 22.41 C ATOM 77 CG HIS A 15 3.149 -9.030 -13.422 1.00 24.02 C ATOM 78 ND1 HIS A 15 3.780 -9.470 -12.277 1.00 34.20 N ATOM 79 CD2 HIS A 15 4.113 -8.935 -14.367 1.00 45.51 C ATOM 80 CE1 HIS A 15 5.068 -9.632 -12.521 1.00 10.54 C ATOM 81 NE2 HIS A 15 5.297 -9.314 -13.782 1.00 55.40 N ATOM 0 H HIS A 15 0.030 -6.545 -12.855 1.00 15.34 H new ATOM 0 HA HIS A 15 2.223 -7.100 -14.756 1.00 42.12 H new ATOM 0 HB2 HIS A 15 1.281 -8.700 -12.476 1.00 22.41 H new ATOM 0 HB3 HIS A 15 1.181 -9.577 -13.990 1.00 22.41 H new ATOM 0 HD2 HIS A 15 3.977 -8.620 -15.391 1.00 45.51 H new ATOM 0 HE1 HIS A 15 5.808 -9.968 -11.810 1.00 10.54 H new ATOM 0 HE2 HIS A 15 6.205 -9.345 -14.246 1.00 55.40 H new ATOM 89 N LYS A 16 0.569 -7.625 -16.512 1.00 41.23 N ATOM 90 CA LYS A 16 -0.402 -7.842 -17.579 1.00 5.45 C ATOM 91 C LYS A 16 -0.318 -9.270 -18.108 1.00 52.30 C ATOM 92 O LYS A 16 0.772 -9.817 -18.277 1.00 13.52 O ATOM 93 CB LYS A 16 -0.167 -6.849 -18.719 1.00 41.14 C ATOM 94 CG LYS A 16 1.277 -6.791 -19.188 1.00 74.33 C ATOM 95 CD LYS A 16 1.438 -5.867 -20.384 1.00 21.33 C ATOM 96 CE LYS A 16 0.748 -6.427 -21.618 1.00 52.11 C ATOM 97 NZ LYS A 16 -0.642 -5.911 -21.758 1.00 33.51 N ATOM 0 H LYS A 16 1.513 -7.419 -16.837 1.00 41.23 H new ATOM 0 HA LYS A 16 -1.399 -7.684 -17.168 1.00 5.45 H new ATOM 0 HB2 LYS A 16 -0.803 -7.119 -19.562 1.00 41.14 H new ATOM 0 HB3 LYS A 16 -0.474 -5.855 -18.393 1.00 41.14 H new ATOM 0 HG2 LYS A 16 1.912 -6.446 -18.372 1.00 74.33 H new ATOM 0 HG3 LYS A 16 1.615 -7.793 -19.453 1.00 74.33 H new ATOM 0 HD2 LYS A 16 1.023 -4.887 -20.147 1.00 21.33 H new ATOM 0 HD3 LYS A 16 2.498 -5.722 -20.593 1.00 21.33 H new ATOM 0 HE2 LYS A 16 1.324 -6.166 -22.506 1.00 52.11 H new ATOM 0 HE3 LYS A 16 0.727 -7.515 -21.560 1.00 52.11 H new ATOM 0 HZ1 LYS A 16 -0.838 -5.708 -22.759 1.00 33.51 H new ATOM 0 HZ2 LYS A 16 -1.314 -6.625 -21.412 1.00 33.51 H new ATOM 0 HZ3 LYS A 16 -0.746 -5.039 -21.201 1.00 33.51 H new ATOM 111 N SER A 17 -1.476 -9.868 -18.369 1.00 51.44 N ATOM 112 CA SER A 17 -1.534 -11.233 -18.878 1.00 24.12 C ATOM 113 C SER A 17 -0.863 -11.333 -20.245 1.00 11.44 C ATOM 114 O SER A 17 -0.635 -10.333 -20.927 1.00 21.52 O ATOM 115 CB SER A 17 -2.986 -11.703 -18.974 1.00 74.14 C ATOM 116 OG SER A 17 -3.400 -11.807 -20.326 1.00 20.23 O ATOM 0 H SER A 17 -2.387 -9.428 -18.236 1.00 51.44 H new ATOM 0 HA SER A 17 -0.997 -11.877 -18.182 1.00 24.12 H new ATOM 0 HB2 SER A 17 -3.092 -12.670 -18.483 1.00 74.14 H new ATOM 0 HB3 SER A 17 -3.634 -11.004 -18.445 1.00 74.14 H new ATOM 0 HG SER A 17 -4.331 -12.111 -20.361 1.00 20.23 H new ATOM 122 N PRO A 18 -0.539 -12.568 -20.655 1.00 53.23 N ATOM 123 CA PRO A 18 0.109 -12.829 -21.944 1.00 2.02 C ATOM 124 C PRO A 18 -0.823 -12.575 -23.124 1.00 5.12 C ATOM 125 O PRO A 18 -0.421 -12.697 -24.281 1.00 53.03 O ATOM 126 CB PRO A 18 0.476 -14.313 -21.862 1.00 1.21 C ATOM 127 CG PRO A 18 -0.498 -14.891 -20.894 1.00 5.12 C ATOM 128 CD PRO A 18 -0.782 -13.805 -19.894 1.00 3.53 C ATOM 0 HA PRO A 18 0.963 -12.173 -22.111 1.00 2.02 H new ATOM 0 HB2 PRO A 18 0.398 -14.794 -22.837 1.00 1.21 H new ATOM 0 HB3 PRO A 18 1.502 -14.449 -21.520 1.00 1.21 H new ATOM 0 HG2 PRO A 18 -1.411 -15.204 -21.400 1.00 5.12 H new ATOM 0 HG3 PRO A 18 -0.085 -15.773 -20.405 1.00 5.12 H new ATOM 0 HD2 PRO A 18 -1.807 -13.856 -19.526 1.00 3.53 H new ATOM 0 HD3 PRO A 18 -0.128 -13.877 -19.025 1.00 3.53 H new ATOM 136 N ASP A 19 -2.067 -12.221 -22.823 1.00 51.02 N ATOM 137 CA ASP A 19 -3.056 -11.948 -23.860 1.00 20.12 C ATOM 138 C ASP A 19 -3.280 -10.447 -24.016 1.00 23.14 C ATOM 139 O ASP A 19 -4.017 -10.007 -24.897 1.00 64.31 O ATOM 140 CB ASP A 19 -4.378 -12.642 -23.528 1.00 52.34 C ATOM 141 CG ASP A 19 -5.354 -12.613 -24.688 1.00 42.45 C ATOM 142 OD1 ASP A 19 -6.112 -11.627 -24.801 1.00 45.43 O ATOM 143 OD2 ASP A 19 -5.360 -13.576 -25.483 1.00 73.31 O ATOM 0 H ASP A 19 -2.415 -12.116 -21.870 1.00 51.02 H new ATOM 0 HA ASP A 19 -2.675 -12.340 -24.803 1.00 20.12 H new ATOM 0 HB2 ASP A 19 -4.181 -13.677 -23.248 1.00 52.34 H new ATOM 0 HB3 ASP A 19 -4.832 -12.158 -22.663 1.00 52.34 H new ATOM 148 N GLY A 20 -2.639 -9.665 -23.152 1.00 23.31 N ATOM 149 CA GLY A 20 -2.782 -8.222 -23.210 1.00 22.31 C ATOM 150 C GLY A 20 -3.835 -7.705 -22.250 1.00 23.10 C ATOM 151 O GLY A 20 -4.745 -6.978 -22.649 1.00 63.21 O ATOM 0 H GLY A 20 -2.023 -10.005 -22.413 1.00 23.31 H new ATOM 0 HA2 GLY A 20 -1.824 -7.755 -22.980 1.00 22.31 H new ATOM 0 HA3 GLY A 20 -3.044 -7.926 -24.226 1.00 22.31 H new ATOM 155 N ARG A 21 -3.713 -8.082 -20.981 1.00 44.52 N ATOM 156 CA ARG A 21 -4.663 -7.653 -19.962 1.00 73.23 C ATOM 157 C ARG A 21 -3.939 -7.221 -18.690 1.00 72.25 C ATOM 158 O ARG A 21 -3.538 -8.055 -17.878 1.00 4.44 O ATOM 159 CB ARG A 21 -5.646 -8.782 -19.644 1.00 43.13 C ATOM 160 CG ARG A 21 -6.888 -8.317 -18.901 1.00 64.15 C ATOM 161 CD ARG A 21 -7.809 -7.514 -19.805 1.00 54.44 C ATOM 162 NE ARG A 21 -8.721 -6.665 -19.043 1.00 30.25 N ATOM 163 CZ ARG A 21 -9.677 -5.928 -19.597 1.00 62.23 C ATOM 164 NH1 ARG A 21 -9.845 -5.936 -20.912 1.00 53.14 N ATOM 165 NH2 ARG A 21 -10.467 -5.182 -18.836 1.00 41.22 N ATOM 0 H ARG A 21 -2.966 -8.684 -20.634 1.00 44.52 H new ATOM 0 HA ARG A 21 -5.215 -6.798 -20.353 1.00 73.23 H new ATOM 0 HB2 ARG A 21 -5.948 -9.262 -20.575 1.00 43.13 H new ATOM 0 HB3 ARG A 21 -5.137 -9.538 -19.046 1.00 43.13 H new ATOM 0 HG2 ARG A 21 -7.424 -9.181 -18.509 1.00 64.15 H new ATOM 0 HG3 ARG A 21 -6.595 -7.709 -18.045 1.00 64.15 H new ATOM 0 HD2 ARG A 21 -7.211 -6.895 -20.474 1.00 54.44 H new ATOM 0 HD3 ARG A 21 -8.386 -8.195 -20.431 1.00 54.44 H new ATOM 0 HE ARG A 21 -8.618 -6.636 -18.029 1.00 30.25 H new ATOM 0 HH11 ARG A 21 -9.240 -6.509 -21.500 1.00 53.14 H new ATOM 0 HH12 ARG A 21 -10.580 -5.369 -21.336 1.00 53.14 H new ATOM 0 HH21 ARG A 21 -10.341 -5.174 -17.824 1.00 41.22 H new ATOM 0 HH22 ARG A 21 -11.201 -4.617 -19.263 1.00 41.22 H new ATOM 179 N THR A 22 -3.775 -5.912 -18.524 1.00 71.44 N ATOM 180 CA THR A 22 -3.098 -5.369 -17.353 1.00 73.44 C ATOM 181 C THR A 22 -3.910 -5.615 -16.087 1.00 1.45 C ATOM 182 O THR A 22 -4.976 -5.028 -15.897 1.00 44.21 O ATOM 183 CB THR A 22 -2.844 -3.858 -17.502 1.00 52.51 C ATOM 184 OG1 THR A 22 -2.386 -3.566 -18.827 1.00 55.32 O ATOM 185 CG2 THR A 22 -1.816 -3.379 -16.488 1.00 61.32 C ATOM 0 H THR A 22 -4.102 -5.208 -19.186 1.00 71.44 H new ATOM 0 HA THR A 22 -2.141 -5.884 -17.273 1.00 73.44 H new ATOM 0 HB THR A 22 -3.783 -3.335 -17.319 1.00 52.51 H new ATOM 0 HG1 THR A 22 -2.228 -2.603 -18.914 1.00 55.32 H new ATOM 0 HG21 THR A 22 -1.653 -2.308 -16.613 1.00 61.32 H new ATOM 0 HG22 THR A 22 -2.181 -3.575 -15.480 1.00 61.32 H new ATOM 0 HG23 THR A 22 -0.877 -3.909 -16.644 1.00 61.32 H new ATOM 193 N TYR A 23 -3.399 -6.484 -15.222 1.00 13.24 N ATOM 194 CA TYR A 23 -4.078 -6.808 -13.973 1.00 12.35 C ATOM 195 C TYR A 23 -3.175 -6.532 -12.774 1.00 60.42 C ATOM 196 O TYR A 23 -1.955 -6.680 -12.855 1.00 12.02 O ATOM 197 CB TYR A 23 -4.515 -8.274 -13.970 1.00 43.32 C ATOM 198 CG TYR A 23 -3.362 -9.249 -14.058 1.00 13.34 C ATOM 199 CD1 TYR A 23 -2.598 -9.554 -12.938 1.00 51.12 C ATOM 200 CD2 TYR A 23 -3.039 -9.866 -15.260 1.00 5.32 C ATOM 201 CE1 TYR A 23 -1.544 -10.443 -13.014 1.00 21.41 C ATOM 202 CE2 TYR A 23 -1.987 -10.758 -15.344 1.00 50.35 C ATOM 203 CZ TYR A 23 -1.243 -11.043 -14.219 1.00 5.10 C ATOM 204 OH TYR A 23 -0.194 -11.931 -14.298 1.00 51.31 O ATOM 0 H TYR A 23 -2.517 -6.977 -15.363 1.00 13.24 H new ATOM 0 HA TYR A 23 -4.960 -6.173 -13.894 1.00 12.35 H new ATOM 0 HB2 TYR A 23 -5.081 -8.474 -13.060 1.00 43.32 H new ATOM 0 HB3 TYR A 23 -5.190 -8.445 -14.809 1.00 43.32 H new ATOM 0 HD1 TYR A 23 -2.832 -9.088 -11.992 1.00 51.12 H new ATOM 0 HD2 TYR A 23 -3.620 -9.645 -16.143 1.00 5.32 H new ATOM 0 HE1 TYR A 23 -0.958 -10.667 -12.135 1.00 21.41 H new ATOM 0 HE2 TYR A 23 -1.749 -11.229 -16.286 1.00 50.35 H new ATOM 0 HH TYR A 23 -0.116 -12.265 -15.216 1.00 51.31 H new ATOM 214 N TYR A 24 -3.783 -6.132 -11.663 1.00 71.22 N ATOM 215 CA TYR A 24 -3.035 -5.834 -10.448 1.00 33.15 C ATOM 216 C TYR A 24 -3.071 -7.015 -9.483 1.00 21.34 C ATOM 217 O TYR A 24 -4.083 -7.708 -9.368 1.00 45.21 O ATOM 218 CB TYR A 24 -3.604 -4.588 -9.767 1.00 3.22 C ATOM 219 CG TYR A 24 -3.720 -3.395 -10.688 1.00 52.50 C ATOM 220 CD1 TYR A 24 -4.791 -3.270 -11.564 1.00 13.10 C ATOM 221 CD2 TYR A 24 -2.759 -2.391 -10.682 1.00 11.04 C ATOM 222 CE1 TYR A 24 -4.901 -2.182 -12.408 1.00 11.22 C ATOM 223 CE2 TYR A 24 -2.862 -1.298 -11.521 1.00 25.51 C ATOM 224 CZ TYR A 24 -3.934 -1.199 -12.383 1.00 0.35 C ATOM 225 OH TYR A 24 -4.041 -0.112 -13.221 1.00 25.54 O ATOM 0 H TYR A 24 -4.792 -6.007 -11.579 1.00 71.22 H new ATOM 0 HA TYR A 24 -1.998 -5.647 -10.727 1.00 33.15 H new ATOM 0 HB2 TYR A 24 -4.589 -4.822 -9.364 1.00 3.22 H new ATOM 0 HB3 TYR A 24 -2.968 -4.324 -8.922 1.00 3.22 H new ATOM 0 HD1 TYR A 24 -5.551 -4.037 -11.586 1.00 13.10 H new ATOM 0 HD2 TYR A 24 -1.917 -2.466 -10.010 1.00 11.04 H new ATOM 0 HE1 TYR A 24 -5.740 -2.102 -13.084 1.00 11.22 H new ATOM 0 HE2 TYR A 24 -2.107 -0.526 -11.502 1.00 25.51 H new ATOM 0 HH TYR A 24 -3.279 0.488 -13.078 1.00 25.54 H new ATOM 235 N TYR A 25 -1.960 -7.239 -8.790 1.00 45.52 N ATOM 236 CA TYR A 25 -1.861 -8.336 -7.836 1.00 32.52 C ATOM 237 C TYR A 25 -1.194 -7.876 -6.543 1.00 73.41 C ATOM 238 O TYR A 25 -0.054 -7.415 -6.550 1.00 52.41 O ATOM 239 CB TYR A 25 -1.074 -9.499 -8.443 1.00 50.12 C ATOM 240 CG TYR A 25 -0.911 -10.675 -7.507 1.00 0.44 C ATOM 241 CD1 TYR A 25 0.093 -10.689 -6.546 1.00 34.11 C ATOM 242 CD2 TYR A 25 -1.762 -11.771 -7.582 1.00 4.22 C ATOM 243 CE1 TYR A 25 0.246 -11.762 -5.689 1.00 15.42 C ATOM 244 CE2 TYR A 25 -1.617 -12.847 -6.728 1.00 31.13 C ATOM 245 CZ TYR A 25 -0.612 -12.838 -5.783 1.00 42.04 C ATOM 246 OH TYR A 25 -0.464 -13.908 -4.930 1.00 44.45 O ATOM 0 H TYR A 25 -1.115 -6.674 -8.872 1.00 45.52 H new ATOM 0 HA TYR A 25 -2.871 -8.672 -7.603 1.00 32.52 H new ATOM 0 HB2 TYR A 25 -1.579 -9.834 -9.349 1.00 50.12 H new ATOM 0 HB3 TYR A 25 -0.088 -9.143 -8.740 1.00 50.12 H new ATOM 0 HD1 TYR A 25 0.765 -9.847 -6.468 1.00 34.11 H new ATOM 0 HD2 TYR A 25 -2.550 -11.782 -8.320 1.00 4.22 H new ATOM 0 HE1 TYR A 25 1.033 -11.758 -4.950 1.00 15.42 H new ATOM 0 HE2 TYR A 25 -2.287 -13.691 -6.800 1.00 31.13 H new ATOM 0 HH TYR A 25 -1.342 -14.304 -4.746 1.00 44.45 H new ATOM 256 N ASN A 26 -1.915 -8.007 -5.434 1.00 72.31 N ATOM 257 CA ASN A 26 -1.395 -7.606 -4.132 1.00 43.43 C ATOM 258 C ASN A 26 -0.496 -8.691 -3.547 1.00 42.34 C ATOM 259 O ASN A 26 -0.901 -9.846 -3.419 1.00 33.45 O ATOM 260 CB ASN A 26 -2.546 -7.307 -3.170 1.00 22.45 C ATOM 261 CG ASN A 26 -2.066 -6.699 -1.866 1.00 13.40 C ATOM 262 OD1 ASN A 26 -2.445 -7.145 -0.783 1.00 71.21 O ATOM 263 ND2 ASN A 26 -1.228 -5.673 -1.965 1.00 74.10 N ATOM 0 H ASN A 26 -2.861 -8.388 -5.411 1.00 72.31 H new ATOM 0 HA ASN A 26 -0.801 -6.702 -4.269 1.00 43.43 H new ATOM 0 HB2 ASN A 26 -3.248 -6.625 -3.649 1.00 22.45 H new ATOM 0 HB3 ASN A 26 -3.089 -8.228 -2.960 1.00 22.45 H new ATOM 0 HD21 ASN A 26 -0.872 -5.222 -1.122 1.00 74.10 H new ATOM 0 HD22 ASN A 26 -0.940 -5.336 -2.884 1.00 74.10 H new ATOM 270 N THR A 27 0.728 -8.311 -3.194 1.00 2.32 N ATOM 271 CA THR A 27 1.685 -9.250 -2.623 1.00 61.21 C ATOM 272 C THR A 27 1.454 -9.430 -1.127 1.00 72.12 C ATOM 273 O THR A 27 1.952 -10.379 -0.523 1.00 73.52 O ATOM 274 CB THR A 27 3.135 -8.785 -2.854 1.00 62.15 C ATOM 275 OG1 THR A 27 3.459 -7.722 -1.952 1.00 14.51 O ATOM 276 CG2 THR A 27 3.331 -8.317 -4.289 1.00 21.14 C ATOM 0 H THR A 27 1.080 -7.359 -3.294 1.00 2.32 H new ATOM 0 HA THR A 27 1.532 -10.203 -3.129 1.00 61.21 H new ATOM 0 HB THR A 27 3.798 -9.631 -2.670 1.00 62.15 H new ATOM 0 HG1 THR A 27 4.383 -7.434 -2.105 1.00 14.51 H new ATOM 0 HG21 THR A 27 4.362 -7.993 -4.428 1.00 21.14 H new ATOM 0 HG22 THR A 27 3.113 -9.138 -4.972 1.00 21.14 H new ATOM 0 HG23 THR A 27 2.658 -7.484 -4.495 1.00 21.14 H new ATOM 284 N GLU A 28 0.695 -8.513 -0.536 1.00 12.32 N ATOM 285 CA GLU A 28 0.398 -8.572 0.891 1.00 43.43 C ATOM 286 C GLU A 28 -0.716 -9.575 1.174 1.00 51.02 C ATOM 287 O GLU A 28 -0.647 -10.344 2.133 1.00 1.34 O ATOM 288 CB GLU A 28 -0.002 -7.189 1.409 1.00 51.44 C ATOM 289 CG GLU A 28 0.181 -7.023 2.908 1.00 64.51 C ATOM 290 CD GLU A 28 0.424 -5.582 3.311 1.00 50.14 C ATOM 291 OE1 GLU A 28 -0.524 -4.774 3.225 1.00 41.34 O ATOM 292 OE2 GLU A 28 1.563 -5.262 3.712 1.00 34.44 O ATOM 0 H GLU A 28 0.275 -7.721 -1.022 1.00 12.32 H new ATOM 0 HA GLU A 28 1.299 -8.900 1.410 1.00 43.43 H new ATOM 0 HB2 GLU A 28 0.590 -6.432 0.894 1.00 51.44 H new ATOM 0 HB3 GLU A 28 -1.046 -7.004 1.156 1.00 51.44 H new ATOM 0 HG2 GLU A 28 -0.705 -7.395 3.422 1.00 64.51 H new ATOM 0 HG3 GLU A 28 1.021 -7.635 3.237 1.00 64.51 H new ATOM 299 N THR A 29 -1.745 -9.562 0.331 1.00 4.44 N ATOM 300 CA THR A 29 -2.875 -10.468 0.491 1.00 41.32 C ATOM 301 C THR A 29 -2.812 -11.608 -0.519 1.00 24.45 C ATOM 302 O THR A 29 -3.574 -12.571 -0.432 1.00 30.22 O ATOM 303 CB THR A 29 -4.216 -9.727 0.328 1.00 22.32 C ATOM 304 OG1 THR A 29 -4.377 -9.298 -1.028 1.00 70.04 O ATOM 305 CG2 THR A 29 -4.286 -8.525 1.258 1.00 73.14 C ATOM 0 H THR A 29 -1.818 -8.934 -0.469 1.00 4.44 H new ATOM 0 HA THR A 29 -2.813 -10.876 1.500 1.00 41.32 H new ATOM 0 HB THR A 29 -5.020 -10.415 0.588 1.00 22.32 H new ATOM 0 HG1 THR A 29 -3.905 -8.450 -1.161 1.00 70.04 H new ATOM 0 HG21 THR A 29 -5.241 -8.017 1.125 1.00 73.14 H new ATOM 0 HG22 THR A 29 -4.193 -8.859 2.291 1.00 73.14 H new ATOM 0 HG23 THR A 29 -3.474 -7.836 1.024 1.00 73.14 H new ATOM 313 N LYS A 30 -1.897 -11.495 -1.476 1.00 14.10 N ATOM 314 CA LYS A 30 -1.732 -12.518 -2.502 1.00 12.31 C ATOM 315 C LYS A 30 -2.989 -12.638 -3.357 1.00 75.52 C ATOM 316 O LYS A 30 -3.379 -13.737 -3.751 1.00 33.42 O ATOM 317 CB LYS A 30 -1.409 -13.868 -1.858 1.00 11.21 C ATOM 318 CG LYS A 30 -0.343 -13.787 -0.779 1.00 61.41 C ATOM 319 CD LYS A 30 -0.947 -13.893 0.611 1.00 13.51 C ATOM 320 CE LYS A 30 -0.027 -14.639 1.564 1.00 24.31 C ATOM 321 NZ LYS A 30 1.281 -13.947 1.728 1.00 4.35 N ATOM 0 H LYS A 30 -1.258 -10.705 -1.562 1.00 14.10 H new ATOM 0 HA LYS A 30 -0.903 -12.222 -3.145 1.00 12.31 H new ATOM 0 HB2 LYS A 30 -2.320 -14.283 -1.427 1.00 11.21 H new ATOM 0 HB3 LYS A 30 -1.079 -14.561 -2.632 1.00 11.21 H new ATOM 0 HG2 LYS A 30 0.383 -14.587 -0.923 1.00 61.41 H new ATOM 0 HG3 LYS A 30 0.198 -12.845 -0.871 1.00 61.41 H new ATOM 0 HD2 LYS A 30 -1.143 -12.894 1.001 1.00 13.51 H new ATOM 0 HD3 LYS A 30 -1.907 -14.407 0.553 1.00 13.51 H new ATOM 0 HE2 LYS A 30 -0.511 -14.735 2.536 1.00 24.31 H new ATOM 0 HE3 LYS A 30 0.141 -15.649 1.190 1.00 24.31 H new ATOM 0 HZ1 LYS A 30 1.840 -14.430 2.460 1.00 4.35 H new ATOM 0 HZ2 LYS A 30 1.800 -13.967 0.827 1.00 4.35 H new ATOM 0 HZ3 LYS A 30 1.118 -12.960 2.011 1.00 4.35 H new ATOM 335 N GLN A 31 -3.618 -11.502 -3.641 1.00 63.25 N ATOM 336 CA GLN A 31 -4.830 -11.482 -4.451 1.00 33.30 C ATOM 337 C GLN A 31 -4.585 -10.778 -5.781 1.00 52.22 C ATOM 338 O GLN A 31 -3.547 -10.146 -5.978 1.00 53.12 O ATOM 339 CB GLN A 31 -5.963 -10.787 -3.693 1.00 71.45 C ATOM 340 CG GLN A 31 -6.361 -11.497 -2.409 1.00 41.31 C ATOM 341 CD GLN A 31 -6.726 -12.951 -2.634 1.00 50.34 C ATOM 342 OE1 GLN A 31 -5.853 -13.804 -2.799 1.00 13.34 O ATOM 343 NE2 GLN A 31 -8.022 -13.241 -2.643 1.00 63.42 N ATOM 0 H GLN A 31 -3.308 -10.584 -3.322 1.00 63.25 H new ATOM 0 HA GLN A 31 -5.118 -12.513 -4.655 1.00 33.30 H new ATOM 0 HB2 GLN A 31 -5.658 -9.768 -3.455 1.00 71.45 H new ATOM 0 HB3 GLN A 31 -6.834 -10.716 -4.344 1.00 71.45 H new ATOM 0 HG2 GLN A 31 -5.538 -11.439 -1.697 1.00 41.31 H new ATOM 0 HG3 GLN A 31 -7.208 -10.979 -1.960 1.00 41.31 H new ATOM 0 HE21 GLN A 31 -8.711 -12.502 -2.502 1.00 63.42 H new ATOM 0 HE22 GLN A 31 -8.328 -14.203 -2.791 1.00 63.42 H new ATOM 352 N SER A 32 -5.547 -10.891 -6.691 1.00 72.35 N ATOM 353 CA SER A 32 -5.434 -10.269 -8.005 1.00 42.32 C ATOM 354 C SER A 32 -6.759 -9.638 -8.423 1.00 45.15 C ATOM 355 O SER A 32 -7.831 -10.093 -8.024 1.00 21.11 O ATOM 356 CB SER A 32 -4.996 -11.301 -9.046 1.00 53.11 C ATOM 357 OG SER A 32 -6.105 -11.780 -9.787 1.00 53.30 O ATOM 0 H SER A 32 -6.414 -11.408 -6.542 1.00 72.35 H new ATOM 0 HA SER A 32 -4.681 -9.484 -7.944 1.00 42.32 H new ATOM 0 HB2 SER A 32 -4.268 -10.853 -9.723 1.00 53.11 H new ATOM 0 HB3 SER A 32 -4.499 -12.134 -8.550 1.00 53.11 H new ATOM 0 HG SER A 32 -5.799 -12.437 -10.447 1.00 53.30 H new ATOM 363 N THR A 33 -6.677 -8.585 -9.232 1.00 24.44 N ATOM 364 CA THR A 33 -7.867 -7.890 -9.704 1.00 72.11 C ATOM 365 C THR A 33 -7.614 -7.218 -11.049 1.00 1.35 C ATOM 366 O THR A 33 -6.467 -7.036 -11.456 1.00 24.31 O ATOM 367 CB THR A 33 -8.336 -6.828 -8.692 1.00 12.10 C ATOM 368 OG1 THR A 33 -9.584 -6.266 -9.114 1.00 60.30 O ATOM 369 CG2 THR A 33 -7.300 -5.723 -8.547 1.00 72.53 C ATOM 0 H THR A 33 -5.798 -8.196 -9.573 1.00 24.44 H new ATOM 0 HA THR A 33 -8.648 -8.642 -9.818 1.00 72.11 H new ATOM 0 HB THR A 33 -8.465 -7.313 -7.724 1.00 12.10 H new ATOM 0 HG1 THR A 33 -10.031 -5.849 -8.348 1.00 60.30 H new ATOM 0 HG21 THR A 33 -7.654 -4.985 -7.827 1.00 72.53 H new ATOM 0 HG22 THR A 33 -6.360 -6.149 -8.197 1.00 72.53 H new ATOM 0 HG23 THR A 33 -7.143 -5.242 -9.513 1.00 72.53 H new ATOM 377 N TRP A 34 -8.691 -6.850 -11.733 1.00 11.35 N ATOM 378 CA TRP A 34 -8.585 -6.196 -13.032 1.00 44.10 C ATOM 379 C TRP A 34 -8.673 -4.681 -12.888 1.00 10.30 C ATOM 380 O TRP A 34 -8.317 -3.940 -13.804 1.00 23.13 O ATOM 381 CB TRP A 34 -9.685 -6.697 -13.969 1.00 43.44 C ATOM 382 CG TRP A 34 -9.732 -8.190 -14.086 1.00 21.14 C ATOM 383 CD1 TRP A 34 -10.671 -9.025 -13.550 1.00 2.44 C ATOM 384 CD2 TRP A 34 -8.799 -9.026 -14.780 1.00 12.52 C ATOM 385 NE1 TRP A 34 -10.378 -10.329 -13.869 1.00 2.42 N ATOM 386 CE2 TRP A 34 -9.235 -10.356 -14.624 1.00 11.14 C ATOM 387 CE3 TRP A 34 -7.640 -8.779 -15.520 1.00 24.32 C ATOM 388 CZ2 TRP A 34 -8.550 -11.433 -15.179 1.00 74.34 C ATOM 389 CZ3 TRP A 34 -6.961 -9.850 -16.070 1.00 50.25 C ATOM 390 CH2 TRP A 34 -7.418 -11.163 -15.899 1.00 31.22 C ATOM 0 H TRP A 34 -9.648 -6.993 -11.410 1.00 11.35 H new ATOM 0 HA TRP A 34 -7.613 -6.445 -13.458 1.00 44.10 H new ATOM 0 HB2 TRP A 34 -10.649 -6.337 -13.610 1.00 43.44 H new ATOM 0 HB3 TRP A 34 -9.533 -6.267 -14.959 1.00 43.44 H new ATOM 0 HD1 TRP A 34 -11.519 -8.707 -12.962 1.00 2.44 H new ATOM 0 HE1 TRP A 34 -10.923 -11.145 -13.589 1.00 2.42 H new ATOM 0 HE3 TRP A 34 -7.281 -7.770 -15.660 1.00 24.32 H new ATOM 0 HZ2 TRP A 34 -8.900 -12.446 -15.046 1.00 74.34 H new ATOM 0 HZ3 TRP A 34 -6.062 -9.671 -16.642 1.00 50.25 H new ATOM 0 HH2 TRP A 34 -6.866 -11.978 -16.344 1.00 31.22 H new ATOM 401 N GLU A 35 -9.150 -4.227 -11.733 1.00 3.01 N ATOM 402 CA GLU A 35 -9.285 -2.799 -11.471 1.00 43.22 C ATOM 403 C GLU A 35 -8.208 -2.319 -10.501 1.00 75.34 C ATOM 404 O GLU A 35 -7.711 -3.088 -9.678 1.00 14.32 O ATOM 405 CB GLU A 35 -10.672 -2.491 -10.904 1.00 1.42 C ATOM 406 CG GLU A 35 -10.866 -2.972 -9.476 1.00 11.33 C ATOM 407 CD GLU A 35 -12.321 -2.961 -9.049 1.00 72.13 C ATOM 408 OE1 GLU A 35 -12.987 -1.922 -9.240 1.00 51.20 O ATOM 409 OE2 GLU A 35 -12.794 -3.991 -8.525 1.00 60.00 O ATOM 0 H GLU A 35 -9.449 -4.827 -10.964 1.00 3.01 H new ATOM 0 HA GLU A 35 -9.161 -2.269 -12.415 1.00 43.22 H new ATOM 0 HB2 GLU A 35 -10.840 -1.415 -10.942 1.00 1.42 H new ATOM 0 HB3 GLU A 35 -11.426 -2.954 -11.540 1.00 1.42 H new ATOM 0 HG2 GLU A 35 -10.471 -3.983 -9.380 1.00 11.33 H new ATOM 0 HG3 GLU A 35 -10.289 -2.339 -8.802 1.00 11.33 H new ATOM 416 N LYS A 36 -7.853 -1.043 -10.606 1.00 24.44 N ATOM 417 CA LYS A 36 -6.836 -0.459 -9.739 1.00 12.21 C ATOM 418 C LYS A 36 -7.143 -0.744 -8.272 1.00 65.11 C ATOM 419 O LYS A 36 -8.280 -1.024 -7.894 1.00 13.44 O ATOM 420 CB LYS A 36 -6.748 1.052 -9.968 1.00 75.31 C ATOM 421 CG LYS A 36 -5.518 1.478 -10.751 1.00 33.34 C ATOM 422 CD LYS A 36 -4.828 2.666 -10.102 1.00 35.14 C ATOM 423 CE LYS A 36 -3.877 3.355 -11.068 1.00 74.54 C ATOM 424 NZ LYS A 36 -2.459 2.977 -10.815 1.00 13.12 N ATOM 0 H LYS A 36 -8.254 -0.394 -11.283 1.00 24.44 H new ATOM 0 HA LYS A 36 -5.877 -0.915 -9.987 1.00 12.21 H new ATOM 0 HB2 LYS A 36 -7.640 1.383 -10.500 1.00 75.31 H new ATOM 0 HB3 LYS A 36 -6.747 1.558 -9.003 1.00 75.31 H new ATOM 0 HG2 LYS A 36 -4.821 0.643 -10.818 1.00 33.34 H new ATOM 0 HG3 LYS A 36 -5.806 1.735 -11.770 1.00 33.34 H new ATOM 0 HD2 LYS A 36 -5.577 3.379 -9.757 1.00 35.14 H new ATOM 0 HD3 LYS A 36 -4.277 2.332 -9.223 1.00 35.14 H new ATOM 0 HE2 LYS A 36 -4.146 3.093 -12.091 1.00 74.54 H new ATOM 0 HE3 LYS A 36 -3.987 4.436 -10.977 1.00 74.54 H new ATOM 0 HZ1 LYS A 36 -1.843 3.467 -11.494 1.00 13.12 H new ATOM 0 HZ2 LYS A 36 -2.194 3.250 -9.847 1.00 13.12 H new ATOM 0 HZ3 LYS A 36 -2.348 1.949 -10.927 1.00 13.12 H new ATOM 438 N PRO A 37 -6.105 -0.671 -7.425 1.00 31.20 N ATOM 439 CA PRO A 37 -6.239 -0.916 -5.986 1.00 35.40 C ATOM 440 C PRO A 37 -7.020 0.188 -5.280 1.00 65.52 C ATOM 441 O PRO A 37 -7.442 0.027 -4.135 1.00 53.11 O ATOM 442 CB PRO A 37 -4.790 -0.945 -5.494 1.00 71.23 C ATOM 443 CG PRO A 37 -4.038 -0.126 -6.485 1.00 44.11 C ATOM 444 CD PRO A 37 -4.721 -0.343 -7.807 1.00 32.33 C ATOM 0 HA PRO A 37 -6.792 -1.832 -5.779 1.00 35.40 H new ATOM 0 HB2 PRO A 37 -4.704 -0.529 -4.490 1.00 71.23 H new ATOM 0 HB3 PRO A 37 -4.407 -1.965 -5.451 1.00 71.23 H new ATOM 0 HG2 PRO A 37 -4.049 0.928 -6.209 1.00 44.11 H new ATOM 0 HG3 PRO A 37 -2.993 -0.432 -6.531 1.00 44.11 H new ATOM 0 HD2 PRO A 37 -4.677 0.548 -8.433 1.00 32.33 H new ATOM 0 HD3 PRO A 37 -4.257 -1.152 -8.371 1.00 32.33 H new