USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 285 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 13 THR OG1 : rot 143:sc= 1.11 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.239 K(o=1.3,f=-3.7) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 130:sc= -1.22 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.696 USER MOD Single : A 23 TYR OH : rot -118:sc= 0.35 USER MOD Single : A 24 TYR OH : rot 0:sc= -0.679 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.25 K(o=-1.2,f=-12!) USER MOD Single : A 27 THR OG1 : rot -74:sc= 0.199 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.894 X(o=-0.89,f=-0.49) USER MOD Single : A 32 SER OG : rot -74:sc= 0.672 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.206 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 2 SER OG : rot 28:sc= 0.0666 USER MOD Single : B 3 THR OG1 : rot 29:sc= 0.82 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 1.187 -1.444 -0.094 1.00 14.15 N ATOM 2 CA GLY A 10 1.905 -1.451 -1.355 1.00 34.33 C ATOM 3 C GLY A 10 3.379 -1.756 -1.181 1.00 22.34 C ATOM 4 O GLY A 10 3.989 -1.361 -0.187 1.00 34.12 O ATOM 0 HA2 GLY A 10 1.460 -2.192 -2.019 1.00 34.33 H new ATOM 0 HA3 GLY A 10 1.793 -0.481 -1.839 1.00 34.33 H new ATOM 8 N SER A 11 3.954 -2.463 -2.149 1.00 1.14 N ATOM 9 CA SER A 11 5.365 -2.826 -2.095 1.00 44.32 C ATOM 10 C SER A 11 5.940 -2.982 -3.500 1.00 12.40 C ATOM 11 O SER A 11 6.978 -3.616 -3.691 1.00 55.50 O ATOM 12 CB SER A 11 5.550 -4.125 -1.309 1.00 63.33 C ATOM 13 OG SER A 11 6.380 -3.924 -0.178 1.00 50.43 O ATOM 0 H SER A 11 3.464 -2.796 -2.980 1.00 1.14 H new ATOM 0 HA SER A 11 5.902 -2.024 -1.588 1.00 44.32 H new ATOM 0 HB2 SER A 11 4.578 -4.501 -0.989 1.00 63.33 H new ATOM 0 HB3 SER A 11 5.989 -4.885 -1.955 1.00 63.33 H new ATOM 0 HG SER A 11 6.481 -4.769 0.308 1.00 50.43 H new ATOM 19 N TRP A 12 5.257 -2.399 -4.479 1.00 3.11 N ATOM 20 CA TRP A 12 5.699 -2.473 -5.867 1.00 51.51 C ATOM 21 C TRP A 12 6.729 -1.390 -6.169 1.00 12.51 C ATOM 22 O TRP A 12 6.950 -0.486 -5.362 1.00 13.20 O ATOM 23 CB TRP A 12 4.504 -2.335 -6.812 1.00 11.32 C ATOM 24 CG TRP A 12 3.493 -3.430 -6.655 1.00 64.52 C ATOM 25 CD1 TRP A 12 2.688 -3.654 -5.575 1.00 55.15 C ATOM 26 CD2 TRP A 12 3.183 -4.453 -7.608 1.00 51.44 C ATOM 27 NE1 TRP A 12 1.895 -4.754 -5.800 1.00 52.41 N ATOM 28 CE2 TRP A 12 2.179 -5.261 -7.040 1.00 52.14 C ATOM 29 CE3 TRP A 12 3.654 -4.762 -8.887 1.00 73.51 C ATOM 30 CZ2 TRP A 12 1.641 -6.358 -7.708 1.00 14.12 C ATOM 31 CZ3 TRP A 12 3.119 -5.852 -9.548 1.00 53.30 C ATOM 32 CH2 TRP A 12 2.120 -6.638 -8.958 1.00 62.33 C ATOM 0 H TRP A 12 4.396 -1.871 -4.338 1.00 3.11 H new ATOM 0 HA TRP A 12 6.166 -3.446 -6.022 1.00 51.51 H new ATOM 0 HB2 TRP A 12 4.019 -1.375 -6.635 1.00 11.32 H new ATOM 0 HB3 TRP A 12 4.863 -2.326 -7.841 1.00 11.32 H new ATOM 0 HD1 TRP A 12 2.676 -3.055 -4.676 1.00 55.15 H new ATOM 0 HE1 TRP A 12 1.207 -5.131 -5.149 1.00 52.41 H new ATOM 0 HE3 TRP A 12 4.422 -4.160 -9.350 1.00 73.51 H new ATOM 0 HZ2 TRP A 12 0.872 -6.966 -7.255 1.00 14.12 H new ATOM 0 HZ3 TRP A 12 3.477 -6.102 -10.536 1.00 53.30 H new ATOM 0 HH2 TRP A 12 1.720 -7.482 -9.501 1.00 62.33 H new ATOM 43 N THR A 13 7.358 -1.485 -7.336 1.00 74.54 N ATOM 44 CA THR A 13 8.365 -0.514 -7.744 1.00 30.41 C ATOM 45 C THR A 13 8.173 -0.100 -9.198 1.00 72.23 C ATOM 46 O THR A 13 8.260 -0.927 -10.105 1.00 25.40 O ATOM 47 CB THR A 13 9.789 -1.074 -7.565 1.00 41.42 C ATOM 48 OG1 THR A 13 9.913 -2.326 -8.248 1.00 51.14 O ATOM 49 CG2 THR A 13 10.116 -1.260 -6.091 1.00 44.33 C ATOM 0 H THR A 13 7.187 -2.226 -8.016 1.00 74.54 H new ATOM 0 HA THR A 13 8.242 0.358 -7.102 1.00 30.41 H new ATOM 0 HB THR A 13 10.493 -0.358 -7.990 1.00 41.42 H new ATOM 0 HG1 THR A 13 10.809 -2.398 -8.639 1.00 51.14 H new ATOM 0 HG21 THR A 13 11.126 -1.656 -5.990 1.00 44.33 H new ATOM 0 HG22 THR A 13 10.050 -0.300 -5.580 1.00 44.33 H new ATOM 0 HG23 THR A 13 9.406 -1.958 -5.646 1.00 44.33 H new ATOM 57 N GLU A 14 7.911 1.185 -9.413 1.00 51.41 N ATOM 58 CA GLU A 14 7.706 1.708 -10.759 1.00 3.00 C ATOM 59 C GLU A 14 9.022 1.756 -11.530 1.00 24.11 C ATOM 60 O GLU A 14 9.902 2.563 -11.229 1.00 3.23 O ATOM 61 CB GLU A 14 7.087 3.106 -10.698 1.00 72.25 C ATOM 62 CG GLU A 14 6.788 3.699 -12.065 1.00 61.22 C ATOM 63 CD GLU A 14 6.747 5.215 -12.047 1.00 62.52 C ATOM 64 OE1 GLU A 14 6.644 5.791 -10.944 1.00 43.53 O ATOM 65 OE2 GLU A 14 6.818 5.823 -13.135 1.00 12.50 O ATOM 0 H GLU A 14 7.836 1.883 -8.673 1.00 51.41 H new ATOM 0 HA GLU A 14 7.023 1.038 -11.281 1.00 3.00 H new ATOM 0 HB2 GLU A 14 6.163 3.060 -10.121 1.00 72.25 H new ATOM 0 HB3 GLU A 14 7.765 3.771 -10.163 1.00 72.25 H new ATOM 0 HG2 GLU A 14 7.547 3.368 -12.774 1.00 61.22 H new ATOM 0 HG3 GLU A 14 5.831 3.318 -12.421 1.00 61.22 H new ATOM 72 N HIS A 15 9.150 0.885 -12.526 1.00 20.00 N ATOM 73 CA HIS A 15 10.358 0.827 -13.341 1.00 4.21 C ATOM 74 C HIS A 15 10.089 1.346 -14.750 1.00 13.50 C ATOM 75 O HIS A 15 8.960 1.707 -15.085 1.00 2.21 O ATOM 76 CB HIS A 15 10.887 -0.606 -13.405 1.00 43.25 C ATOM 77 CG HIS A 15 11.482 -1.083 -12.117 1.00 23.34 C ATOM 78 ND1 HIS A 15 12.778 -0.803 -11.736 1.00 72.22 N ATOM 79 CD2 HIS A 15 10.950 -1.825 -11.117 1.00 43.00 C ATOM 80 CE1 HIS A 15 13.018 -1.353 -10.559 1.00 75.34 C ATOM 81 NE2 HIS A 15 11.924 -1.979 -10.161 1.00 44.14 N ATOM 0 H HIS A 15 8.432 0.210 -12.788 1.00 20.00 H new ATOM 0 HA HIS A 15 11.111 1.464 -12.876 1.00 4.21 H new ATOM 0 HB2 HIS A 15 10.073 -1.273 -13.688 1.00 43.25 H new ATOM 0 HB3 HIS A 15 11.640 -0.672 -14.190 1.00 43.25 H new ATOM 0 HD1 HIS A 15 13.447 -0.256 -12.279 1.00 72.22 H new ATOM 0 HD2 HIS A 15 9.946 -2.222 -11.078 1.00 43.00 H new ATOM 0 HE1 HIS A 15 13.949 -1.300 -10.015 1.00 75.34 H new ATOM 89 N LYS A 16 11.132 1.382 -15.572 1.00 2.52 N ATOM 90 CA LYS A 16 11.009 1.857 -16.945 1.00 22.10 C ATOM 91 C LYS A 16 11.475 0.792 -17.932 1.00 62.24 C ATOM 92 O LYS A 16 12.620 0.342 -17.880 1.00 34.40 O ATOM 93 CB LYS A 16 11.823 3.138 -17.139 1.00 4.24 C ATOM 94 CG LYS A 16 11.233 4.084 -18.169 1.00 53.35 C ATOM 95 CD LYS A 16 10.069 4.877 -17.597 1.00 63.32 C ATOM 96 CE LYS A 16 9.454 5.796 -18.641 1.00 4.51 C ATOM 97 NZ LYS A 16 8.899 7.036 -18.030 1.00 23.10 N ATOM 0 H LYS A 16 12.073 1.088 -15.311 1.00 2.52 H new ATOM 0 HA LYS A 16 9.957 2.070 -17.136 1.00 22.10 H new ATOM 0 HB2 LYS A 16 11.901 3.657 -16.184 1.00 4.24 H new ATOM 0 HB3 LYS A 16 12.836 2.872 -17.441 1.00 4.24 H new ATOM 0 HG2 LYS A 16 12.005 4.770 -18.518 1.00 53.35 H new ATOM 0 HG3 LYS A 16 10.896 3.515 -19.036 1.00 53.35 H new ATOM 0 HD2 LYS A 16 9.309 4.191 -17.222 1.00 63.32 H new ATOM 0 HD3 LYS A 16 10.412 5.468 -16.748 1.00 63.32 H new ATOM 0 HE2 LYS A 16 10.209 6.062 -19.381 1.00 4.51 H new ATOM 0 HE3 LYS A 16 8.662 5.266 -19.170 1.00 4.51 H new ATOM 0 HZ1 LYS A 16 8.489 7.636 -18.774 1.00 23.10 H new ATOM 0 HZ2 LYS A 16 8.161 6.784 -17.342 1.00 23.10 H new ATOM 0 HZ3 LYS A 16 9.659 7.555 -17.546 1.00 23.10 H new ATOM 111 N SER A 17 10.582 0.394 -18.833 1.00 14.34 N ATOM 112 CA SER A 17 10.901 -0.620 -19.831 1.00 1.33 C ATOM 113 C SER A 17 12.002 -0.132 -20.768 1.00 14.50 C ATOM 114 O SER A 17 12.249 1.067 -20.905 1.00 61.34 O ATOM 115 CB SER A 17 9.653 -0.983 -20.637 1.00 72.00 C ATOM 116 OG SER A 17 8.969 0.180 -21.070 1.00 41.14 O ATOM 0 H SER A 17 9.631 0.759 -18.892 1.00 14.34 H new ATOM 0 HA SER A 17 11.259 -1.508 -19.310 1.00 1.33 H new ATOM 0 HB2 SER A 17 9.936 -1.585 -21.501 1.00 72.00 H new ATOM 0 HB3 SER A 17 8.988 -1.594 -20.027 1.00 72.00 H new ATOM 0 HG SER A 17 8.787 0.114 -22.031 1.00 41.14 H new ATOM 122 N PRO A 18 12.679 -1.082 -21.429 1.00 50.22 N ATOM 123 CA PRO A 18 13.764 -0.774 -22.366 1.00 30.03 C ATOM 124 C PRO A 18 13.258 -0.110 -23.641 1.00 53.53 C ATOM 125 O PRO A 18 14.046 0.311 -24.488 1.00 71.15 O ATOM 126 CB PRO A 18 14.362 -2.148 -22.679 1.00 41.34 C ATOM 127 CG PRO A 18 13.250 -3.109 -22.439 1.00 74.02 C ATOM 128 CD PRO A 18 12.438 -2.530 -21.314 1.00 15.20 C ATOM 0 HA PRO A 18 14.480 -0.068 -21.944 1.00 30.03 H new ATOM 0 HB2 PRO A 18 14.715 -2.201 -23.709 1.00 41.34 H new ATOM 0 HB3 PRO A 18 15.217 -2.363 -22.037 1.00 41.34 H new ATOM 0 HG2 PRO A 18 12.642 -3.234 -23.335 1.00 74.02 H new ATOM 0 HG3 PRO A 18 13.635 -4.094 -22.175 1.00 74.02 H new ATOM 0 HD2 PRO A 18 11.380 -2.771 -21.417 1.00 15.20 H new ATOM 0 HD3 PRO A 18 12.760 -2.915 -20.346 1.00 15.20 H new ATOM 136 N ASP A 19 11.939 -0.018 -23.772 1.00 12.34 N ATOM 137 CA ASP A 19 11.327 0.598 -24.944 1.00 23.52 C ATOM 138 C ASP A 19 11.016 2.069 -24.686 1.00 24.54 C ATOM 139 O ASP A 19 11.042 2.889 -25.602 1.00 35.00 O ATOM 140 CB ASP A 19 10.048 -0.147 -25.328 1.00 71.21 C ATOM 141 CG ASP A 19 9.658 0.081 -26.775 1.00 72.33 C ATOM 142 OD1 ASP A 19 10.263 0.961 -27.422 1.00 4.22 O ATOM 143 OD2 ASP A 19 8.748 -0.622 -27.262 1.00 35.13 O ATOM 0 H ASP A 19 11.273 -0.362 -23.081 1.00 12.34 H new ATOM 0 HA ASP A 19 12.037 0.535 -25.769 1.00 23.52 H new ATOM 0 HB2 ASP A 19 10.187 -1.214 -25.156 1.00 71.21 H new ATOM 0 HB3 ASP A 19 9.234 0.177 -24.680 1.00 71.21 H new ATOM 148 N GLY A 20 10.722 2.395 -23.431 1.00 31.34 N ATOM 149 CA GLY A 20 10.409 3.766 -23.075 1.00 10.34 C ATOM 150 C GLY A 20 9.139 3.877 -22.255 1.00 55.23 C ATOM 151 O GLY A 20 8.718 4.977 -21.896 1.00 33.12 O ATOM 0 H GLY A 20 10.695 1.734 -22.655 1.00 31.34 H new ATOM 0 HA2 GLY A 20 11.240 4.190 -22.511 1.00 10.34 H new ATOM 0 HA3 GLY A 20 10.304 4.359 -23.983 1.00 10.34 H new ATOM 155 N ARG A 21 8.525 2.736 -21.960 1.00 71.25 N ATOM 156 CA ARG A 21 7.293 2.710 -21.181 1.00 21.30 C ATOM 157 C ARG A 21 7.596 2.635 -19.687 1.00 64.14 C ATOM 158 O ARG A 21 8.714 2.917 -19.254 1.00 42.53 O ATOM 159 CB ARG A 21 6.427 1.519 -21.597 1.00 14.55 C ATOM 160 CG ARG A 21 6.496 1.205 -23.082 1.00 21.41 C ATOM 161 CD ARG A 21 5.707 -0.050 -23.423 1.00 1.21 C ATOM 162 NE ARG A 21 4.857 0.140 -24.595 1.00 51.11 N ATOM 163 CZ ARG A 21 4.029 -0.789 -25.061 1.00 3.41 C ATOM 164 NH1 ARG A 21 3.941 -1.965 -24.457 1.00 35.52 N ATOM 165 NH2 ARG A 21 3.288 -0.541 -26.133 1.00 53.30 N ATOM 0 H ARG A 21 8.861 1.817 -22.249 1.00 71.25 H new ATOM 0 HA ARG A 21 6.748 3.633 -21.378 1.00 21.30 H new ATOM 0 HB2 ARG A 21 6.739 0.640 -21.034 1.00 14.55 H new ATOM 0 HB3 ARG A 21 5.391 1.721 -21.325 1.00 14.55 H new ATOM 0 HG2 ARG A 21 6.105 2.048 -23.652 1.00 21.41 H new ATOM 0 HG3 ARG A 21 7.536 1.074 -23.379 1.00 21.41 H new ATOM 0 HD2 ARG A 21 6.397 -0.874 -23.605 1.00 1.21 H new ATOM 0 HD3 ARG A 21 5.090 -0.334 -22.570 1.00 1.21 H new ATOM 0 HE ARG A 21 4.901 1.035 -25.083 1.00 51.11 H new ATOM 0 HH11 ARG A 21 4.509 -2.159 -23.633 1.00 35.52 H new ATOM 0 HH12 ARG A 21 3.305 -2.677 -24.816 1.00 35.52 H new ATOM 0 HH21 ARG A 21 3.354 0.363 -26.600 1.00 53.30 H new ATOM 0 HH22 ARG A 21 2.653 -1.255 -26.490 1.00 53.30 H new ATOM 179 N THR A 22 6.593 2.253 -18.903 1.00 61.33 N ATOM 180 CA THR A 22 6.751 2.142 -17.459 1.00 3.43 C ATOM 181 C THR A 22 6.008 0.927 -16.915 1.00 43.25 C ATOM 182 O THR A 22 4.824 0.737 -17.192 1.00 73.01 O ATOM 183 CB THR A 22 6.241 3.405 -16.740 1.00 3.54 C ATOM 184 OG1 THR A 22 7.049 4.532 -17.097 1.00 5.45 O ATOM 185 CG2 THR A 22 6.265 3.216 -15.230 1.00 71.34 C ATOM 0 H THR A 22 5.662 2.015 -19.245 1.00 61.33 H new ATOM 0 HA THR A 22 7.818 2.028 -17.266 1.00 3.43 H new ATOM 0 HB THR A 22 5.212 3.583 -17.052 1.00 3.54 H new ATOM 0 HG1 THR A 22 6.717 5.331 -16.637 1.00 5.45 H new ATOM 0 HG21 THR A 22 5.900 4.121 -14.744 1.00 71.34 H new ATOM 0 HG22 THR A 22 5.626 2.376 -14.958 1.00 71.34 H new ATOM 0 HG23 THR A 22 7.286 3.016 -14.905 1.00 71.34 H new ATOM 193 N TYR A 23 6.711 0.108 -16.141 1.00 34.10 N ATOM 194 CA TYR A 23 6.117 -1.091 -15.560 1.00 3.40 C ATOM 195 C TYR A 23 6.510 -1.237 -14.093 1.00 41.30 C ATOM 196 O TYR A 23 7.664 -1.019 -13.723 1.00 21.21 O ATOM 197 CB TYR A 23 6.553 -2.331 -16.342 1.00 74.00 C ATOM 198 CG TYR A 23 7.969 -2.769 -16.043 1.00 75.23 C ATOM 199 CD1 TYR A 23 9.044 -2.232 -16.740 1.00 2.23 C ATOM 200 CD2 TYR A 23 8.231 -3.721 -15.066 1.00 12.02 C ATOM 201 CE1 TYR A 23 10.340 -2.630 -16.471 1.00 13.52 C ATOM 202 CE2 TYR A 23 9.523 -4.124 -14.789 1.00 51.52 C ATOM 203 CZ TYR A 23 10.574 -3.575 -15.494 1.00 71.24 C ATOM 204 OH TYR A 23 11.862 -3.975 -15.223 1.00 4.41 O ATOM 0 H TYR A 23 7.692 0.252 -15.901 1.00 34.10 H new ATOM 0 HA TYR A 23 5.033 -0.995 -15.619 1.00 3.40 H new ATOM 0 HB2 TYR A 23 5.872 -3.151 -16.115 1.00 74.00 H new ATOM 0 HB3 TYR A 23 6.462 -2.128 -17.409 1.00 74.00 H new ATOM 0 HD1 TYR A 23 8.864 -1.491 -17.505 1.00 2.23 H new ATOM 0 HD2 TYR A 23 7.410 -4.154 -14.513 1.00 12.02 H new ATOM 0 HE1 TYR A 23 11.165 -2.203 -17.023 1.00 13.52 H new ATOM 0 HE2 TYR A 23 9.709 -4.864 -14.025 1.00 51.52 H new ATOM 0 HH TYR A 23 11.952 -4.934 -15.404 1.00 4.41 H new ATOM 214 N TYR A 24 5.542 -1.607 -13.263 1.00 30.35 N ATOM 215 CA TYR A 24 5.784 -1.781 -11.835 1.00 64.43 C ATOM 216 C TYR A 24 6.217 -3.211 -11.527 1.00 22.43 C ATOM 217 O TYR A 24 6.011 -4.122 -12.330 1.00 2.41 O ATOM 218 CB TYR A 24 4.527 -1.434 -11.037 1.00 12.20 C ATOM 219 CG TYR A 24 4.026 -0.028 -11.278 1.00 54.24 C ATOM 220 CD1 TYR A 24 3.404 0.313 -12.473 1.00 41.44 C ATOM 221 CD2 TYR A 24 4.174 0.959 -10.312 1.00 44.53 C ATOM 222 CE1 TYR A 24 2.945 1.597 -12.699 1.00 22.21 C ATOM 223 CE2 TYR A 24 3.717 2.245 -10.528 1.00 43.05 C ATOM 224 CZ TYR A 24 3.104 2.559 -11.723 1.00 74.22 C ATOM 225 OH TYR A 24 2.648 3.839 -11.943 1.00 22.40 O ATOM 0 H TYR A 24 4.582 -1.792 -13.554 1.00 30.35 H new ATOM 0 HA TYR A 24 6.589 -1.106 -11.544 1.00 64.43 H new ATOM 0 HB2 TYR A 24 3.738 -2.141 -11.293 1.00 12.20 H new ATOM 0 HB3 TYR A 24 4.735 -1.559 -9.974 1.00 12.20 H new ATOM 0 HD1 TYR A 24 3.277 -0.438 -13.238 1.00 41.44 H new ATOM 0 HD2 TYR A 24 4.655 0.717 -9.376 1.00 44.53 H new ATOM 0 HE1 TYR A 24 2.465 1.846 -13.634 1.00 22.21 H new ATOM 0 HE2 TYR A 24 3.839 3.000 -9.765 1.00 43.05 H new ATOM 0 HH TYR A 24 2.242 3.893 -12.833 1.00 22.40 H new ATOM 235 N TYR A 25 6.818 -3.401 -10.357 1.00 74.21 N ATOM 236 CA TYR A 25 7.282 -4.719 -9.941 1.00 72.33 C ATOM 237 C TYR A 25 7.079 -4.920 -8.443 1.00 21.54 C ATOM 238 O TYR A 25 7.578 -4.145 -7.628 1.00 73.01 O ATOM 239 CB TYR A 25 8.759 -4.898 -10.296 1.00 71.40 C ATOM 240 CG TYR A 25 9.275 -6.299 -10.053 1.00 14.20 C ATOM 241 CD1 TYR A 25 9.549 -6.746 -8.767 1.00 12.05 C ATOM 242 CD2 TYR A 25 9.487 -7.175 -11.110 1.00 74.23 C ATOM 243 CE1 TYR A 25 10.021 -8.024 -8.540 1.00 71.31 C ATOM 244 CE2 TYR A 25 9.957 -8.456 -10.893 1.00 51.11 C ATOM 245 CZ TYR A 25 10.223 -8.876 -9.606 1.00 41.55 C ATOM 246 OH TYR A 25 10.692 -10.150 -9.385 1.00 32.20 O ATOM 0 H TYR A 25 6.995 -2.659 -9.680 1.00 74.21 H new ATOM 0 HA TYR A 25 6.694 -5.468 -10.472 1.00 72.33 H new ATOM 0 HB2 TYR A 25 8.905 -4.643 -11.346 1.00 71.40 H new ATOM 0 HB3 TYR A 25 9.352 -4.195 -9.711 1.00 71.40 H new ATOM 0 HD1 TYR A 25 9.390 -6.083 -7.930 1.00 12.05 H new ATOM 0 HD2 TYR A 25 9.281 -6.849 -12.119 1.00 74.23 H new ATOM 0 HE1 TYR A 25 10.231 -8.355 -7.533 1.00 71.31 H new ATOM 0 HE2 TYR A 25 10.115 -9.125 -11.726 1.00 51.11 H new ATOM 0 HH TYR A 25 10.778 -10.620 -10.241 1.00 32.20 H new ATOM 256 N ASN A 26 6.344 -5.969 -8.087 1.00 55.20 N ATOM 257 CA ASN A 26 6.074 -6.274 -6.687 1.00 10.34 C ATOM 258 C ASN A 26 7.303 -6.880 -6.016 1.00 13.14 C ATOM 259 O ASN A 26 7.701 -8.004 -6.323 1.00 22.14 O ATOM 260 CB ASN A 26 4.889 -7.235 -6.571 1.00 65.32 C ATOM 261 CG ASN A 26 4.290 -7.249 -5.178 1.00 74.25 C ATOM 262 OD1 ASN A 26 4.959 -6.922 -4.199 1.00 2.52 O ATOM 263 ND2 ASN A 26 3.021 -7.630 -5.085 1.00 31.23 N ATOM 0 H ASN A 26 5.925 -6.622 -8.749 1.00 55.20 H new ATOM 0 HA ASN A 26 5.827 -5.342 -6.179 1.00 10.34 H new ATOM 0 HB2 ASN A 26 4.122 -6.950 -7.291 1.00 65.32 H new ATOM 0 HB3 ASN A 26 5.214 -8.242 -6.834 1.00 65.32 H new ATOM 0 HD21 ASN A 26 2.563 -7.660 -4.174 1.00 31.23 H new ATOM 0 HD22 ASN A 26 2.505 -7.893 -5.924 1.00 31.23 H new ATOM 270 N THR A 27 7.900 -6.128 -5.096 1.00 41.34 N ATOM 271 CA THR A 27 9.083 -6.590 -4.382 1.00 4.41 C ATOM 272 C THR A 27 8.700 -7.435 -3.173 1.00 24.13 C ATOM 273 O THR A 27 9.560 -7.841 -2.392 1.00 31.55 O ATOM 274 CB THR A 27 9.953 -5.408 -3.913 1.00 64.12 C ATOM 275 OG1 THR A 27 9.528 -4.970 -2.618 1.00 54.52 O ATOM 276 CG2 THR A 27 9.872 -4.252 -4.898 1.00 53.41 C ATOM 0 H THR A 27 7.583 -5.196 -4.828 1.00 41.34 H new ATOM 0 HA THR A 27 9.656 -7.199 -5.081 1.00 4.41 H new ATOM 0 HB THR A 27 10.988 -5.746 -3.859 1.00 64.12 H new ATOM 0 HG1 THR A 27 8.683 -4.480 -2.699 1.00 54.52 H new ATOM 0 HG21 THR A 27 10.494 -3.429 -4.546 1.00 53.41 H new ATOM 0 HG22 THR A 27 10.225 -4.581 -5.875 1.00 53.41 H new ATOM 0 HG23 THR A 27 8.838 -3.916 -4.980 1.00 53.41 H new ATOM 284 N GLU A 28 7.405 -7.697 -3.025 1.00 44.44 N ATOM 285 CA GLU A 28 6.910 -8.494 -1.910 1.00 30.51 C ATOM 286 C GLU A 28 6.453 -9.870 -2.386 1.00 35.31 C ATOM 287 O GLU A 28 6.598 -10.866 -1.676 1.00 62.24 O ATOM 288 CB GLU A 28 5.755 -7.774 -1.212 1.00 55.11 C ATOM 289 CG GLU A 28 4.970 -8.661 -0.261 1.00 34.43 C ATOM 290 CD GLU A 28 5.827 -9.216 0.861 1.00 55.23 C ATOM 291 OE1 GLU A 28 6.958 -8.720 1.045 1.00 54.22 O ATOM 292 OE2 GLU A 28 5.365 -10.146 1.555 1.00 61.24 O ATOM 0 H GLU A 28 6.680 -7.369 -3.663 1.00 44.44 H new ATOM 0 HA GLU A 28 7.727 -8.627 -1.201 1.00 30.51 H new ATOM 0 HB2 GLU A 28 6.151 -6.923 -0.658 1.00 55.11 H new ATOM 0 HB3 GLU A 28 5.077 -7.376 -1.967 1.00 55.11 H new ATOM 0 HG2 GLU A 28 4.145 -8.090 0.165 1.00 34.43 H new ATOM 0 HG3 GLU A 28 4.530 -9.487 -0.820 1.00 34.43 H new ATOM 299 N THR A 29 5.897 -9.918 -3.593 1.00 64.00 N ATOM 300 CA THR A 29 5.417 -11.170 -4.164 1.00 54.32 C ATOM 301 C THR A 29 6.160 -11.508 -5.451 1.00 52.15 C ATOM 302 O THR A 29 5.899 -12.534 -6.080 1.00 51.23 O ATOM 303 CB THR A 29 3.906 -11.110 -4.458 1.00 13.52 C ATOM 304 OG1 THR A 29 3.315 -12.398 -4.252 1.00 40.43 O ATOM 305 CG2 THR A 29 3.650 -10.651 -5.885 1.00 53.54 C ATOM 0 H THR A 29 5.768 -9.104 -4.194 1.00 64.00 H new ATOM 0 HA THR A 29 5.606 -11.948 -3.424 1.00 54.32 H new ATOM 0 HB THR A 29 3.454 -10.390 -3.775 1.00 13.52 H new ATOM 0 HG1 THR A 29 2.354 -12.351 -4.440 1.00 40.43 H new ATOM 0 HG21 THR A 29 2.576 -10.617 -6.069 1.00 53.54 H new ATOM 0 HG22 THR A 29 4.075 -9.658 -6.029 1.00 53.54 H new ATOM 0 HG23 THR A 29 4.115 -11.349 -6.581 1.00 53.54 H new ATOM 313 N LYS A 30 7.088 -10.640 -5.839 1.00 12.50 N ATOM 314 CA LYS A 30 7.872 -10.846 -7.051 1.00 35.40 C ATOM 315 C LYS A 30 6.971 -10.880 -8.282 1.00 23.51 C ATOM 316 O LYS A 30 6.849 -11.911 -8.944 1.00 3.24 O ATOM 317 CB LYS A 30 8.667 -12.150 -6.952 1.00 5.20 C ATOM 318 CG LYS A 30 9.711 -12.143 -5.848 1.00 53.01 C ATOM 319 CD LYS A 30 9.155 -12.710 -4.552 1.00 42.43 C ATOM 320 CE LYS A 30 10.161 -12.594 -3.417 1.00 13.20 C ATOM 321 NZ LYS A 30 11.098 -13.751 -3.386 1.00 11.31 N ATOM 0 H LYS A 30 7.316 -9.786 -5.331 1.00 12.50 H new ATOM 0 HA LYS A 30 8.565 -10.011 -7.153 1.00 35.40 H new ATOM 0 HB2 LYS A 30 7.976 -12.975 -6.782 1.00 5.20 H new ATOM 0 HB3 LYS A 30 9.160 -12.339 -7.906 1.00 5.20 H new ATOM 0 HG2 LYS A 30 10.576 -12.728 -6.160 1.00 53.01 H new ATOM 0 HG3 LYS A 30 10.058 -11.123 -5.681 1.00 53.01 H new ATOM 0 HD2 LYS A 30 8.240 -12.181 -4.285 1.00 42.43 H new ATOM 0 HD3 LYS A 30 8.887 -13.757 -4.697 1.00 42.43 H new ATOM 0 HE2 LYS A 30 10.728 -11.670 -3.528 1.00 13.20 H new ATOM 0 HE3 LYS A 30 9.631 -12.531 -2.467 1.00 13.20 H new ATOM 0 HZ1 LYS A 30 11.768 -13.635 -2.599 1.00 11.31 H new ATOM 0 HZ2 LYS A 30 10.559 -14.631 -3.255 1.00 11.31 H new ATOM 0 HZ3 LYS A 30 11.623 -13.797 -4.283 1.00 11.31 H new ATOM 335 N GLN A 31 6.345 -9.748 -8.583 1.00 12.53 N ATOM 336 CA GLN A 31 5.457 -9.649 -9.735 1.00 33.00 C ATOM 337 C GLN A 31 5.792 -8.422 -10.577 1.00 74.41 C ATOM 338 O GLN A 31 6.767 -7.721 -10.309 1.00 52.21 O ATOM 339 CB GLN A 31 3.998 -9.586 -9.278 1.00 4.45 C ATOM 340 CG GLN A 31 3.165 -10.772 -9.734 1.00 63.35 C ATOM 341 CD GLN A 31 2.959 -10.797 -11.236 1.00 40.21 C ATOM 342 OE1 GLN A 31 3.516 -11.642 -11.937 1.00 71.31 O ATOM 343 NE2 GLN A 31 2.155 -9.867 -11.739 1.00 22.12 N ATOM 0 H GLN A 31 6.436 -8.886 -8.045 1.00 12.53 H new ATOM 0 HA GLN A 31 5.600 -10.538 -10.349 1.00 33.00 H new ATOM 0 HB2 GLN A 31 3.969 -9.530 -8.190 1.00 4.45 H new ATOM 0 HB3 GLN A 31 3.547 -8.669 -9.657 1.00 4.45 H new ATOM 0 HG2 GLN A 31 3.653 -11.695 -9.423 1.00 63.35 H new ATOM 0 HG3 GLN A 31 2.195 -10.742 -9.238 1.00 63.35 H new ATOM 0 HE21 GLN A 31 1.714 -9.186 -11.121 1.00 22.12 H new ATOM 0 HE22 GLN A 31 1.979 -9.834 -12.743 1.00 22.12 H new ATOM 352 N SER A 32 4.977 -8.170 -11.597 1.00 32.15 N ATOM 353 CA SER A 32 5.189 -7.030 -12.481 1.00 21.31 C ATOM 354 C SER A 32 3.908 -6.679 -13.232 1.00 22.14 C ATOM 355 O SER A 32 3.022 -7.518 -13.400 1.00 24.12 O ATOM 356 CB SER A 32 6.311 -7.332 -13.477 1.00 33.44 C ATOM 357 OG SER A 32 7.202 -8.306 -12.961 1.00 1.23 O ATOM 0 H SER A 32 4.164 -8.740 -11.831 1.00 32.15 H new ATOM 0 HA SER A 32 5.476 -6.175 -11.869 1.00 21.31 H new ATOM 0 HB2 SER A 32 5.883 -7.686 -14.415 1.00 33.44 H new ATOM 0 HB3 SER A 32 6.858 -6.417 -13.702 1.00 33.44 H new ATOM 0 HG SER A 32 7.763 -7.901 -12.267 1.00 1.23 H new ATOM 363 N THR A 33 3.817 -5.431 -13.682 1.00 35.53 N ATOM 364 CA THR A 33 2.645 -4.967 -14.413 1.00 72.13 C ATOM 365 C THR A 33 2.939 -3.669 -15.156 1.00 2.31 C ATOM 366 O THR A 33 3.947 -3.010 -14.898 1.00 72.21 O ATOM 367 CB THR A 33 1.446 -4.746 -13.472 1.00 32.21 C ATOM 368 OG1 THR A 33 0.318 -4.275 -14.218 1.00 33.34 O ATOM 369 CG2 THR A 33 1.792 -3.745 -12.380 1.00 42.13 C ATOM 0 H THR A 33 4.541 -4.724 -13.553 1.00 35.53 H new ATOM 0 HA THR A 33 2.393 -5.746 -15.133 1.00 72.13 H new ATOM 0 HB THR A 33 1.199 -5.699 -13.004 1.00 32.21 H new ATOM 0 HG1 THR A 33 -0.480 -4.290 -13.649 1.00 33.34 H new ATOM 0 HG21 THR A 33 0.930 -3.605 -11.728 1.00 42.13 H new ATOM 0 HG22 THR A 33 2.632 -4.120 -11.795 1.00 42.13 H new ATOM 0 HG23 THR A 33 2.062 -2.791 -12.833 1.00 42.13 H new ATOM 377 N TRP A 34 2.054 -3.306 -16.077 1.00 62.23 N ATOM 378 CA TRP A 34 2.220 -2.085 -16.857 1.00 52.21 C ATOM 379 C TRP A 34 1.395 -0.946 -16.267 1.00 23.21 C ATOM 380 O TRP A 34 1.478 0.193 -16.724 1.00 43.13 O ATOM 381 CB TRP A 34 1.813 -2.325 -18.312 1.00 12.12 C ATOM 382 CG TRP A 34 2.780 -3.188 -19.064 1.00 75.53 C ATOM 383 CD1 TRP A 34 2.573 -4.469 -19.493 1.00 1.33 C ATOM 384 CD2 TRP A 34 4.105 -2.835 -19.475 1.00 14.40 C ATOM 385 NE1 TRP A 34 3.690 -4.932 -20.145 1.00 2.00 N ATOM 386 CE2 TRP A 34 4.643 -3.948 -20.148 1.00 64.34 C ATOM 387 CE3 TRP A 34 4.888 -1.685 -19.341 1.00 54.13 C ATOM 388 CZ2 TRP A 34 5.929 -3.944 -20.684 1.00 14.20 C ATOM 389 CZ3 TRP A 34 6.163 -1.682 -19.873 1.00 60.11 C ATOM 390 CH2 TRP A 34 6.673 -2.805 -20.538 1.00 41.14 C ATOM 0 H TRP A 34 1.214 -3.839 -16.302 1.00 62.23 H new ATOM 0 HA TRP A 34 3.272 -1.802 -16.823 1.00 52.21 H new ATOM 0 HB2 TRP A 34 0.828 -2.791 -18.334 1.00 12.12 H new ATOM 0 HB3 TRP A 34 1.723 -1.365 -18.820 1.00 12.12 H new ATOM 0 HD1 TRP A 34 1.665 -5.034 -19.342 1.00 1.33 H new ATOM 0 HE1 TRP A 34 3.793 -5.858 -20.560 1.00 2.00 H new ATOM 0 HE3 TRP A 34 4.503 -0.814 -18.831 1.00 54.13 H new ATOM 0 HZ2 TRP A 34 6.324 -4.809 -21.196 1.00 14.20 H new ATOM 0 HZ3 TRP A 34 6.777 -0.799 -19.775 1.00 60.11 H new ATOM 0 HH2 TRP A 34 7.673 -2.771 -20.943 1.00 41.14 H new ATOM 401 N GLU A 35 0.601 -1.262 -15.249 1.00 74.31 N ATOM 402 CA GLU A 35 -0.239 -0.264 -14.598 1.00 11.22 C ATOM 403 C GLU A 35 0.157 -0.091 -13.134 1.00 42.44 C ATOM 404 O GLU A 35 0.816 -0.952 -12.551 1.00 44.44 O ATOM 405 CB GLU A 35 -1.713 -0.663 -14.695 1.00 30.14 C ATOM 406 CG GLU A 35 -1.966 -2.132 -14.401 1.00 32.30 C ATOM 407 CD GLU A 35 -3.441 -2.483 -14.408 1.00 15.25 C ATOM 408 OE1 GLU A 35 -4.217 -1.774 -15.082 1.00 72.11 O ATOM 409 OE2 GLU A 35 -3.820 -3.467 -13.738 1.00 2.44 O ATOM 0 H GLU A 35 0.522 -2.201 -14.858 1.00 74.31 H new ATOM 0 HA GLU A 35 -0.093 0.687 -15.111 1.00 11.22 H new ATOM 0 HB2 GLU A 35 -2.292 -0.057 -13.998 1.00 30.14 H new ATOM 0 HB3 GLU A 35 -2.078 -0.433 -15.696 1.00 30.14 H new ATOM 0 HG2 GLU A 35 -1.448 -2.741 -15.142 1.00 32.30 H new ATOM 0 HG3 GLU A 35 -1.541 -2.382 -13.429 1.00 32.30 H new ATOM 416 N LYS A 36 -0.249 1.030 -12.546 1.00 71.53 N ATOM 417 CA LYS A 36 0.062 1.318 -11.151 1.00 74.22 C ATOM 418 C LYS A 36 -0.824 0.501 -10.216 1.00 74.44 C ATOM 419 O LYS A 36 -2.037 0.699 -10.141 1.00 31.34 O ATOM 420 CB LYS A 36 -0.118 2.811 -10.865 1.00 64.44 C ATOM 421 CG LYS A 36 0.627 3.287 -9.630 1.00 44.15 C ATOM 422 CD LYS A 36 -0.196 4.284 -8.832 1.00 51.05 C ATOM 423 CE LYS A 36 0.352 5.696 -8.970 1.00 52.31 C ATOM 424 NZ LYS A 36 0.088 6.514 -7.754 1.00 42.40 N ATOM 0 H LYS A 36 -0.794 1.754 -13.014 1.00 71.53 H new ATOM 0 HA LYS A 36 1.101 1.042 -10.972 1.00 74.22 H new ATOM 0 HB2 LYS A 36 0.224 3.382 -11.728 1.00 64.44 H new ATOM 0 HB3 LYS A 36 -1.180 3.024 -10.743 1.00 64.44 H new ATOM 0 HG2 LYS A 36 0.874 2.432 -9.001 1.00 44.15 H new ATOM 0 HG3 LYS A 36 1.569 3.747 -9.927 1.00 44.15 H new ATOM 0 HD2 LYS A 36 -1.231 4.259 -9.174 1.00 51.05 H new ATOM 0 HD3 LYS A 36 -0.200 3.995 -7.781 1.00 51.05 H new ATOM 0 HE2 LYS A 36 1.426 5.653 -9.153 1.00 52.31 H new ATOM 0 HE3 LYS A 36 -0.100 6.178 -9.837 1.00 52.31 H new ATOM 0 HZ1 LYS A 36 0.477 7.469 -7.887 1.00 42.40 H new ATOM 0 HZ2 LYS A 36 -0.938 6.577 -7.594 1.00 42.40 H new ATOM 0 HZ3 LYS A 36 0.540 6.068 -6.931 1.00 42.40 H new ATOM 438 N PRO A 37 -0.207 -0.439 -9.486 1.00 24.53 N ATOM 439 CA PRO A 37 -0.920 -1.304 -8.541 1.00 54.12 C ATOM 440 C PRO A 37 -1.417 -0.540 -7.318 1.00 70.42 C ATOM 441 O PRO A 37 -0.796 -0.579 -6.256 1.00 63.00 O ATOM 442 CB PRO A 37 0.136 -2.335 -8.135 1.00 41.55 C ATOM 443 CG PRO A 37 1.439 -1.645 -8.349 1.00 24.11 C ATOM 444 CD PRO A 37 1.236 -0.731 -9.525 1.00 43.51 C ATOM 0 HA PRO A 37 -1.814 -1.743 -8.985 1.00 54.12 H new ATOM 0 HB2 PRO A 37 0.014 -2.638 -7.095 1.00 41.55 H new ATOM 0 HB3 PRO A 37 0.062 -3.238 -8.741 1.00 41.55 H new ATOM 0 HG2 PRO A 37 1.732 -1.082 -7.463 1.00 24.11 H new ATOM 0 HG3 PRO A 37 2.234 -2.364 -8.547 1.00 24.11 H new ATOM 0 HD2 PRO A 37 1.832 0.177 -9.436 1.00 43.51 H new ATOM 0 HD3 PRO A 37 1.524 -1.210 -10.461 1.00 43.51 H new ATOM 452 N ASP A 38 -2.540 0.152 -7.475 1.00 2.14 N ATOM 453 CA ASP A 38 -3.121 0.924 -6.382 1.00 22.40 C ATOM 454 C ASP A 38 -3.800 0.006 -5.370 1.00 4.12 C ATOM 455 O ASP A 38 -3.982 0.373 -4.209 1.00 10.21 O ATOM 456 CB ASP A 38 -4.128 1.938 -6.925 1.00 52.31 C ATOM 457 CG ASP A 38 -5.325 1.274 -7.577 1.00 21.10 C ATOM 458 OD1 ASP A 38 -5.135 0.578 -8.596 1.00 71.44 O ATOM 459 OD2 ASP A 38 -6.451 1.450 -7.067 1.00 71.43 O ATOM 0 H ASP A 38 -3.066 0.194 -8.348 1.00 2.14 H new ATOM 0 HA ASP A 38 -2.315 1.458 -5.878 1.00 22.40 H new ATOM 0 HB2 ASP A 38 -4.470 2.578 -6.111 1.00 52.31 H new ATOM 0 HB3 ASP A 38 -3.634 2.583 -7.651 1.00 52.31 H new ATOM 464 N ASP A 39 -4.172 -1.188 -5.818 1.00 12.40 N ATOM 465 CA ASP A 39 -4.831 -2.158 -4.952 1.00 31.14 C ATOM 466 C ASP A 39 -3.845 -2.750 -3.950 1.00 3.03 C ATOM 467 O ASP A 39 -3.856 -3.962 -3.738 1.00 2.53 O ATOM 468 CB ASP A 39 -5.461 -3.274 -5.786 1.00 63.35 C ATOM 469 CG ASP A 39 -6.752 -2.841 -6.452 1.00 70.33 C ATOM 470 OD1 ASP A 39 -7.320 -1.812 -6.032 1.00 14.50 O ATOM 471 OD2 ASP A 39 -7.194 -3.532 -7.394 1.00 41.42 O ATOM 0 H ASP A 39 -4.028 -1.507 -6.776 1.00 12.40 H new ATOM 0 HA ASP A 39 -5.616 -1.641 -4.400 1.00 31.14 H new ATOM 0 HB2 ASP A 39 -4.753 -3.597 -6.549 1.00 63.35 H new ATOM 0 HB3 ASP A 39 -5.656 -4.135 -5.147 1.00 63.35 H new TER 476 ASP A 39 ATOM 477 N GLY B 1 21.486 1.940 -13.355 1.00 74.42 N ATOM 478 CA GLY B 1 21.578 0.618 -13.947 1.00 24.34 C ATOM 479 C GLY B 1 22.126 -0.413 -12.980 1.00 4.04 C ATOM 480 O GLY B 1 23.322 -0.425 -12.686 1.00 71.14 O ATOM 0 H1 GLY B 1 21.106 2.608 -14.055 1.00 74.42 H new ATOM 0 H2 GLY B 1 20.854 1.907 -12.529 1.00 74.42 H new ATOM 0 H3 GLY B 1 22.432 2.253 -13.055 1.00 74.42 H new ATOM 0 HA2 GLY B 1 20.590 0.305 -14.286 1.00 24.34 H new ATOM 0 HA3 GLY B 1 22.218 0.662 -14.828 1.00 24.34 H new ATOM 484 N SER B 2 21.250 -1.279 -12.481 1.00 62.42 N ATOM 485 CA SER B 2 21.652 -2.315 -11.537 1.00 21.31 C ATOM 486 C SER B 2 20.803 -3.570 -11.713 1.00 74.32 C ATOM 487 O SER B 2 20.019 -3.933 -10.835 1.00 55.33 O ATOM 488 CB SER B 2 21.531 -1.801 -10.101 1.00 72.11 C ATOM 489 OG SER B 2 22.729 -1.172 -9.682 1.00 3.02 O ATOM 0 H SER B 2 20.257 -1.284 -12.715 1.00 62.42 H new ATOM 0 HA SER B 2 22.692 -2.570 -11.738 1.00 21.31 H new ATOM 0 HB2 SER B 2 20.703 -1.095 -10.033 1.00 72.11 H new ATOM 0 HB3 SER B 2 21.299 -2.630 -9.433 1.00 72.11 H new ATOM 0 HG SER B 2 23.194 -0.802 -10.461 1.00 3.02 H new ATOM 495 N THR B 3 20.964 -4.231 -12.856 1.00 11.14 N ATOM 496 CA THR B 3 20.212 -5.444 -13.149 1.00 62.54 C ATOM 497 C THR B 3 18.731 -5.263 -12.837 1.00 62.01 C ATOM 498 O THR B 3 18.206 -5.865 -11.901 1.00 63.43 O ATOM 499 CB THR B 3 20.750 -6.646 -12.350 1.00 23.12 C ATOM 500 OG1 THR B 3 20.545 -6.434 -10.949 1.00 12.23 O ATOM 501 CG2 THR B 3 22.232 -6.859 -12.624 1.00 15.32 C ATOM 0 H THR B 3 21.609 -3.946 -13.593 1.00 11.14 H new ATOM 0 HA THR B 3 20.334 -5.641 -14.214 1.00 62.54 H new ATOM 0 HB THR B 3 20.207 -7.536 -12.666 1.00 23.12 H new ATOM 0 HG1 THR B 3 19.761 -5.862 -10.816 1.00 12.23 H new ATOM 0 HG21 THR B 3 22.589 -7.713 -12.049 1.00 15.32 H new ATOM 0 HG22 THR B 3 22.382 -7.049 -13.687 1.00 15.32 H new ATOM 0 HG23 THR B 3 22.788 -5.968 -12.333 1.00 15.32 H new ATOM 509 N ALA B 4 18.062 -4.430 -13.627 1.00 44.43 N ATOM 510 CA ALA B 4 16.641 -4.171 -13.436 1.00 73.43 C ATOM 511 C ALA B 4 15.832 -5.461 -13.522 1.00 70.34 C ATOM 512 O ALA B 4 16.283 -6.470 -14.066 1.00 12.12 O ATOM 513 CB ALA B 4 16.144 -3.165 -14.464 1.00 63.32 C ATOM 0 H ALA B 4 18.482 -3.923 -14.406 1.00 44.43 H new ATOM 0 HA ALA B 4 16.504 -3.752 -12.439 1.00 73.43 H new ATOM 0 HB1 ALA B 4 15.081 -2.981 -14.309 1.00 63.32 H new ATOM 0 HB2 ALA B 4 16.694 -2.230 -14.354 1.00 63.32 H new ATOM 0 HB3 ALA B 4 16.301 -3.562 -15.467 1.00 63.32 H new ATOM 519 N PRO B 5 14.608 -5.431 -12.974 1.00 24.34 N ATOM 520 CA PRO B 5 13.711 -6.591 -12.976 1.00 3.32 C ATOM 521 C PRO B 5 13.185 -6.914 -14.370 1.00 40.21 C ATOM 522 O PRO B 5 13.330 -6.133 -15.311 1.00 13.22 O ATOM 523 CB PRO B 5 12.565 -6.154 -12.060 1.00 24.14 C ATOM 524 CG PRO B 5 12.569 -4.666 -12.132 1.00 34.13 C ATOM 525 CD PRO B 5 14.006 -4.263 -12.309 1.00 64.22 C ATOM 0 HA PRO B 5 14.217 -7.498 -12.646 1.00 3.32 H new ATOM 0 HB2 PRO B 5 11.612 -6.564 -12.395 1.00 24.14 H new ATOM 0 HB3 PRO B 5 12.720 -6.501 -11.039 1.00 24.14 H new ATOM 0 HG2 PRO B 5 11.960 -4.314 -12.965 1.00 34.13 H new ATOM 0 HG3 PRO B 5 12.151 -4.230 -11.225 1.00 34.13 H new ATOM 0 HD2 PRO B 5 14.099 -3.363 -12.916 1.00 64.22 H new ATOM 0 HD3 PRO B 5 14.485 -4.054 -11.353 1.00 64.22 H new ATOM 533 N PRO B 6 12.559 -8.092 -14.509 1.00 12.22 N ATOM 534 CA PRO B 6 11.997 -8.544 -15.785 1.00 64.40 C ATOM 535 C PRO B 6 10.774 -7.734 -16.200 1.00 61.10 C ATOM 536 O PRO B 6 10.315 -6.862 -15.462 1.00 13.24 O ATOM 537 CB PRO B 6 11.606 -9.998 -15.505 1.00 44.41 C ATOM 538 CG PRO B 6 11.383 -10.053 -14.033 1.00 53.03 C ATOM 539 CD PRO B 6 12.350 -9.072 -13.430 1.00 63.43 C ATOM 0 HA PRO B 6 12.705 -8.429 -16.606 1.00 64.40 H new ATOM 0 HB2 PRO B 6 10.706 -10.279 -16.053 1.00 44.41 H new ATOM 0 HB3 PRO B 6 12.394 -10.686 -15.812 1.00 44.41 H new ATOM 0 HG2 PRO B 6 10.355 -9.790 -13.784 1.00 53.03 H new ATOM 0 HG3 PRO B 6 11.557 -11.058 -13.649 1.00 53.03 H new ATOM 0 HD2 PRO B 6 11.941 -8.603 -12.535 1.00 63.43 H new ATOM 0 HD3 PRO B 6 13.283 -9.555 -13.139 1.00 63.43 H new ATOM 547 N LEU B 7 10.250 -8.028 -17.385 1.00 1.51 N ATOM 548 CA LEU B 7 9.079 -7.326 -17.898 1.00 75.23 C ATOM 549 C LEU B 7 7.808 -8.130 -17.644 1.00 34.32 C ATOM 550 O LEU B 7 7.800 -9.360 -17.700 1.00 60.23 O ATOM 551 CB LEU B 7 9.235 -7.059 -19.396 1.00 63.13 C ATOM 552 CG LEU B 7 9.233 -5.590 -19.820 1.00 42.10 C ATOM 553 CD1 LEU B 7 10.220 -4.791 -18.983 1.00 21.54 C ATOM 554 CD2 LEU B 7 9.561 -5.461 -21.301 1.00 33.35 C ATOM 0 H LEU B 7 10.617 -8.747 -18.008 1.00 1.51 H new ATOM 0 HA LEU B 7 8.997 -6.375 -17.372 1.00 75.23 H new ATOM 0 HB2 LEU B 7 10.169 -7.511 -19.730 1.00 63.13 H new ATOM 0 HB3 LEU B 7 8.428 -7.569 -19.922 1.00 63.13 H new ATOM 0 HG LEU B 7 8.235 -5.186 -19.653 1.00 42.10 H new ATOM 0 HD11 LEU B 7 10.205 -3.748 -19.299 1.00 21.54 H new ATOM 0 HD12 LEU B 7 9.941 -4.855 -17.931 1.00 21.54 H new ATOM 0 HD13 LEU B 7 11.223 -5.196 -19.118 1.00 21.54 H new ATOM 0 HD21 LEU B 7 9.555 -4.409 -21.585 1.00 33.35 H new ATOM 0 HD22 LEU B 7 10.547 -5.883 -21.493 1.00 33.35 H new ATOM 0 HD23 LEU B 7 8.816 -5.999 -21.887 1.00 33.35 H new ATOM 566 N PRO B 8 6.705 -7.421 -17.359 1.00 24.12 N ATOM 567 CA PRO B 8 5.407 -8.048 -17.093 1.00 23.21 C ATOM 568 C PRO B 8 4.799 -8.675 -18.343 1.00 24.01 C ATOM 569 O PRO B 8 4.088 -8.012 -19.098 1.00 33.22 O ATOM 570 CB PRO B 8 4.544 -6.882 -16.605 1.00 75.41 C ATOM 571 CG PRO B 8 5.166 -5.671 -17.210 1.00 34.25 C ATOM 572 CD PRO B 8 6.641 -5.952 -17.275 1.00 24.33 C ATOM 0 HA PRO B 8 5.488 -8.865 -16.376 1.00 23.21 H new ATOM 0 HB2 PRO B 8 3.508 -6.996 -16.924 1.00 75.41 H new ATOM 0 HB3 PRO B 8 4.538 -6.822 -15.517 1.00 75.41 H new ATOM 0 HG2 PRO B 8 4.761 -5.479 -18.204 1.00 34.25 H new ATOM 0 HG3 PRO B 8 4.964 -4.786 -16.607 1.00 34.25 H new ATOM 0 HD2 PRO B 8 7.102 -5.479 -18.142 1.00 24.33 H new ATOM 0 HD3 PRO B 8 7.161 -5.577 -16.393 1.00 24.33 H new ATOM 580 N ARG B 9 5.084 -9.956 -18.555 1.00 42.34 N ATOM 581 CA ARG B 9 4.566 -10.671 -19.715 1.00 34.52 C ATOM 582 C ARG B 9 3.787 -11.911 -19.285 1.00 32.12 C ATOM 583 O ARG B 9 3.901 -12.972 -19.899 1.00 52.22 O ATOM 584 CB ARG B 9 5.710 -11.073 -20.647 1.00 24.12 C ATOM 585 CG ARG B 9 5.257 -11.412 -22.057 1.00 70.23 C ATOM 586 CD ARG B 9 5.287 -10.190 -22.961 1.00 42.32 C ATOM 587 NE ARG B 9 5.232 -10.553 -24.375 1.00 4.43 N ATOM 588 CZ ARG B 9 6.267 -11.043 -25.048 1.00 70.02 C ATOM 589 NH1 ARG B 9 7.430 -11.229 -24.440 1.00 4.51 N ATOM 590 NH2 ARG B 9 6.139 -11.349 -26.333 1.00 32.51 N ATOM 0 H ARG B 9 5.670 -10.519 -17.939 1.00 42.34 H new ATOM 0 HA ARG B 9 3.889 -10.004 -20.249 1.00 34.52 H new ATOM 0 HB2 ARG B 9 6.433 -10.259 -20.693 1.00 24.12 H new ATOM 0 HB3 ARG B 9 6.227 -11.934 -20.224 1.00 24.12 H new ATOM 0 HG2 ARG B 9 5.901 -12.188 -22.471 1.00 70.23 H new ATOM 0 HG3 ARG B 9 4.246 -11.819 -22.028 1.00 70.23 H new ATOM 0 HD2 ARG B 9 4.445 -9.541 -22.721 1.00 42.32 H new ATOM 0 HD3 ARG B 9 6.195 -9.619 -22.768 1.00 42.32 H new ATOM 0 HE ARG B 9 4.351 -10.423 -24.872 1.00 4.43 H new ATOM 0 HH11 ARG B 9 7.532 -10.996 -23.452 1.00 4.51 H new ATOM 0 HH12 ARG B 9 8.223 -11.605 -24.960 1.00 4.51 H new ATOM 0 HH21 ARG B 9 5.245 -11.208 -26.804 1.00 32.51 H new ATOM 0 HH22 ARG B 9 6.934 -11.725 -26.849 1.00 32.51 H new TER 604 ARG B 9