USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 0 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 66 LYS NZ :NH3+ 167:sc= 3.53 (180deg=1.9) USER MOD Set 1.2: A 68 ASN : amide:sc= 1.02 K(o=4.6,f=-2.2) USER MOD Set 2.1: A 46 ASN : amide:sc= -0.029 K(o=0.94,f=-0.56) USER MOD Set 2.2: A 49 HIS : no HE2:sc= 0.972 K(o=0.94,f=-3.7!) USER MOD Set 3.1: A 27 TYR OH : rot 180:sc= -0.467 USER MOD Set 3.2: A 55 LYS NZ :NH3+ 180:sc= -1.14 (180deg=-1.6) USER MOD Single : A 1 GLY N :NH3+ -152:sc= 0.187 (180deg=-1.67!) USER MOD Single : A 7 SER OG : rot -78:sc= 1.11 USER MOD Single : A 23 SER OG : rot 61:sc= -0.455! USER MOD Single : A 26 SER OG : rot 114:sc= 0.688 USER MOD Single : A 29 LYS NZ :NH3+ 138:sc= 1.36 (180deg=0.258!) USER MOD Single : A 33 LYS NZ :NH3+ 157:sc= -0.772 (180deg=-2.16) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 54 ASN : amide:sc= -7.32! C(o=-7.3!,f=-12!) USER MOD Single : A 56 GLN : amide:sc= -1.75 K(o=-1.7,f=-7.2!) USER MOD Single : A 61 ASN : amide:sc= -0.0637 K(o=-0.064,f=-1) USER MOD Single : A 64 THR OG1 : rot 112:sc= -0.704 USER MOD Single : A 70 ASN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 72 THR OG1 : rot 180:sc= 0.0712 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.536 -0.617 -1.674 1.00 51.03 N ATOM 2 CA GLY A 1 2.396 -1.553 -1.599 1.00 1.21 C ATOM 3 C GLY A 1 2.263 -2.339 -2.878 1.00 72.21 C ATOM 4 O GLY A 1 1.184 -2.423 -3.455 1.00 13.31 O ATOM 0 H1 GLY A 1 3.909 -0.448 -0.718 1.00 51.03 H new ATOM 0 H2 GLY A 1 4.283 -1.027 -2.270 1.00 51.03 H new ATOM 0 H3 GLY A 1 3.219 0.284 -2.087 1.00 51.03 H new ATOM 0 HA2 GLY A 1 2.535 -2.235 -0.760 1.00 1.21 H new ATOM 0 HA3 GLY A 1 1.477 -0.999 -1.410 1.00 1.21 H new ATOM 5 N CYS A 2 3.367 -2.878 -3.332 1.00 0.13 N ATOM 6 CA CYS A 2 3.452 -3.604 -4.559 1.00 52.22 C ATOM 7 C CYS A 2 2.810 -4.973 -4.435 1.00 53.11 C ATOM 8 O CYS A 2 3.406 -5.944 -3.969 1.00 71.31 O ATOM 9 CB CYS A 2 4.899 -3.648 -5.036 1.00 5.44 C ATOM 10 SG CYS A 2 5.576 -1.996 -5.465 1.00 21.43 S ATOM 0 H CYS A 2 4.256 -2.817 -2.836 1.00 0.13 H new ATOM 0 HA CYS A 2 2.880 -3.086 -5.329 1.00 52.22 H new ATOM 0 HB2 CYS A 2 5.517 -4.095 -4.257 1.00 5.44 H new ATOM 0 HB3 CYS A 2 4.967 -4.298 -5.908 1.00 5.44 H new ATOM 11 N PHE A 3 1.579 -5.002 -4.868 1.00 31.21 N ATOM 12 CA PHE A 3 0.676 -6.104 -4.699 1.00 32.25 C ATOM 13 C PHE A 3 0.915 -7.361 -5.562 1.00 72.42 C ATOM 14 O PHE A 3 0.662 -8.443 -5.081 1.00 75.11 O ATOM 15 CB PHE A 3 -0.778 -5.609 -4.788 1.00 10.34 C ATOM 16 CG PHE A 3 -1.090 -4.816 -6.039 1.00 64.43 C ATOM 17 CD1 PHE A 3 -0.831 -3.459 -6.095 1.00 34.22 C ATOM 18 CD2 PHE A 3 -1.646 -5.435 -7.165 1.00 64.14 C ATOM 19 CE1 PHE A 3 -1.117 -2.740 -7.231 1.00 41.11 C ATOM 20 CE2 PHE A 3 -1.925 -4.719 -8.286 1.00 41.34 C ATOM 21 CZ PHE A 3 -1.662 -3.377 -8.324 1.00 35.51 C ATOM 0 H PHE A 3 1.160 -4.220 -5.372 1.00 31.21 H new ATOM 0 HA PHE A 3 0.895 -6.479 -3.699 1.00 32.25 H new ATOM 0 HB2 PHE A 3 -1.446 -6.469 -4.741 1.00 10.34 H new ATOM 0 HB3 PHE A 3 -0.993 -4.990 -3.917 1.00 10.34 H new ATOM 0 HD1 PHE A 3 -0.401 -2.960 -5.239 1.00 34.22 H new ATOM 0 HD2 PHE A 3 -1.856 -6.494 -7.143 1.00 64.14 H new ATOM 0 HE1 PHE A 3 -0.915 -1.680 -7.267 1.00 41.11 H new ATOM 0 HE2 PHE A 3 -2.354 -5.210 -9.147 1.00 41.34 H new ATOM 0 HZ PHE A 3 -1.883 -2.813 -9.218 1.00 35.51 H new ATOM 22 N GLU A 4 1.392 -7.239 -6.804 1.00 54.33 N ATOM 23 CA GLU A 4 1.545 -8.433 -7.677 1.00 14.43 C ATOM 24 C GLU A 4 2.430 -9.525 -7.066 1.00 73.31 C ATOM 25 O GLU A 4 1.927 -10.582 -6.733 1.00 31.41 O ATOM 26 CB GLU A 4 2.038 -8.097 -9.089 1.00 61.35 C ATOM 27 CG GLU A 4 1.069 -7.309 -9.963 1.00 14.12 C ATOM 28 CD GLU A 4 -0.228 -8.041 -10.263 1.00 54.31 C ATOM 29 OE1 GLU A 4 -0.195 -9.229 -10.685 1.00 73.12 O ATOM 30 OE2 GLU A 4 -1.289 -7.424 -10.172 1.00 20.53 O ATOM 0 H GLU A 4 1.675 -6.356 -7.230 1.00 54.33 H new ATOM 0 HA GLU A 4 0.532 -8.827 -7.759 1.00 14.43 H new ATOM 0 HB2 GLU A 4 2.964 -7.529 -9.004 1.00 61.35 H new ATOM 0 HB3 GLU A 4 2.281 -9.029 -9.599 1.00 61.35 H new ATOM 0 HG2 GLU A 4 0.836 -6.365 -9.470 1.00 14.12 H new ATOM 0 HG3 GLU A 4 1.562 -7.064 -10.904 1.00 14.12 H new ATOM 31 N ASP A 5 3.718 -9.265 -6.845 1.00 71.12 N ATOM 32 CA ASP A 5 4.571 -10.355 -6.326 1.00 11.40 C ATOM 33 C ASP A 5 4.243 -10.661 -4.870 1.00 0.13 C ATOM 34 O ASP A 5 4.264 -11.816 -4.454 1.00 71.33 O ATOM 35 CB ASP A 5 6.073 -10.121 -6.523 1.00 44.31 C ATOM 36 CG ASP A 5 6.879 -11.421 -6.354 1.00 55.12 C ATOM 37 OD1 ASP A 5 7.297 -11.743 -5.225 1.00 52.11 O ATOM 38 OD2 ASP A 5 7.083 -12.139 -7.369 1.00 2.52 O ATOM 0 H ASP A 5 4.181 -8.370 -7.002 1.00 71.12 H new ATOM 0 HA ASP A 5 4.333 -11.230 -6.931 1.00 11.40 H new ATOM 0 HB2 ASP A 5 6.250 -9.710 -7.517 1.00 44.31 H new ATOM 0 HB3 ASP A 5 6.423 -9.380 -5.805 1.00 44.31 H new ATOM 39 N TRP A 6 3.885 -9.620 -4.100 1.00 22.34 N ATOM 40 CA TRP A 6 3.439 -9.821 -2.715 1.00 33.43 C ATOM 41 C TRP A 6 2.233 -10.790 -2.626 1.00 65.44 C ATOM 42 O TRP A 6 2.198 -11.677 -1.782 1.00 63.10 O ATOM 43 CB TRP A 6 3.098 -8.474 -2.049 1.00 22.13 C ATOM 44 CG TRP A 6 2.517 -8.600 -0.664 1.00 75.13 C ATOM 45 CD1 TRP A 6 1.214 -8.395 -0.302 1.00 63.54 C ATOM 46 CD2 TRP A 6 3.207 -8.983 0.534 1.00 51.04 C ATOM 47 NE1 TRP A 6 1.058 -8.617 1.042 1.00 62.52 N ATOM 48 CE2 TRP A 6 2.264 -8.980 1.578 1.00 60.33 C ATOM 49 CE3 TRP A 6 4.526 -9.326 0.821 1.00 44.40 C ATOM 50 CZ2 TRP A 6 2.603 -9.307 2.888 1.00 5.23 C ATOM 51 CZ3 TRP A 6 4.864 -9.649 2.119 1.00 12.14 C ATOM 52 CH2 TRP A 6 3.907 -9.638 3.139 1.00 52.21 C ATOM 0 H TRP A 6 3.896 -8.648 -4.408 1.00 22.34 H new ATOM 0 HA TRP A 6 4.267 -10.280 -2.175 1.00 33.43 H new ATOM 0 HB2 TRP A 6 4.002 -7.867 -1.998 1.00 22.13 H new ATOM 0 HB3 TRP A 6 2.390 -7.938 -2.681 1.00 22.13 H new ATOM 0 HD1 TRP A 6 0.423 -8.101 -0.976 1.00 63.54 H new ATOM 0 HE1 TRP A 6 0.184 -8.526 1.559 1.00 62.52 H new ATOM 0 HE3 TRP A 6 5.272 -9.339 0.040 1.00 44.40 H new ATOM 0 HZ2 TRP A 6 1.865 -9.300 3.676 1.00 5.23 H new ATOM 0 HZ3 TRP A 6 5.885 -9.915 2.351 1.00 12.14 H new ATOM 0 HH2 TRP A 6 4.203 -9.896 4.145 1.00 52.21 H new ATOM 53 N SER A 7 1.273 -10.654 -3.527 1.00 10.34 N ATOM 54 CA SER A 7 0.083 -11.487 -3.472 1.00 74.33 C ATOM 55 C SER A 7 0.354 -12.930 -3.826 1.00 73.52 C ATOM 56 O SER A 7 -0.463 -13.803 -3.536 1.00 41.40 O ATOM 57 CB SER A 7 -1.060 -10.935 -4.292 1.00 12.22 C ATOM 58 OG SER A 7 -0.698 -10.745 -5.647 1.00 25.30 O ATOM 0 H SER A 7 1.293 -9.984 -4.296 1.00 10.34 H new ATOM 0 HA SER A 7 -0.227 -11.465 -2.427 1.00 74.33 H new ATOM 0 HB2 SER A 7 -1.909 -11.617 -4.236 1.00 12.22 H new ATOM 0 HB3 SER A 7 -1.385 -9.985 -3.867 1.00 12.22 H new ATOM 0 HG SER A 7 -0.165 -9.927 -5.732 1.00 25.30 H new ATOM 59 N ARG A 8 1.498 -13.176 -4.446 1.00 44.32 N ATOM 60 CA ARG A 8 1.893 -14.517 -4.835 1.00 51.10 C ATOM 61 C ARG A 8 2.190 -15.348 -3.591 1.00 61.00 C ATOM 62 O ARG A 8 2.136 -16.580 -3.629 1.00 31.31 O ATOM 63 CB ARG A 8 3.140 -14.495 -5.717 1.00 64.51 C ATOM 64 CG ARG A 8 3.070 -13.601 -6.939 1.00 23.54 C ATOM 65 CD ARG A 8 1.947 -13.957 -7.888 1.00 63.01 C ATOM 66 NE ARG A 8 2.000 -13.092 -9.071 1.00 13.12 N ATOM 67 CZ ARG A 8 1.107 -12.132 -9.382 1.00 72.11 C ATOM 68 NH1 ARG A 8 0.031 -11.918 -8.617 1.00 34.41 N ATOM 69 NH2 ARG A 8 1.310 -11.369 -10.444 1.00 12.25 N ATOM 0 H ARG A 8 2.175 -12.454 -4.692 1.00 44.32 H new ATOM 0 HA ARG A 8 1.070 -14.956 -5.399 1.00 51.10 H new ATOM 0 HB2 ARG A 8 3.987 -14.179 -5.108 1.00 64.51 H new ATOM 0 HB3 ARG A 8 3.346 -15.513 -6.047 1.00 64.51 H new ATOM 0 HG2 ARG A 8 2.947 -12.567 -6.616 1.00 23.54 H new ATOM 0 HG3 ARG A 8 4.018 -13.657 -7.474 1.00 23.54 H new ATOM 0 HD2 ARG A 8 2.029 -15.002 -8.187 1.00 63.01 H new ATOM 0 HD3 ARG A 8 0.986 -13.844 -7.387 1.00 63.01 H new ATOM 0 HE ARG A 8 2.780 -13.229 -9.714 1.00 13.12 H new ATOM 0 HH11 ARG A 8 -0.123 -12.486 -7.784 1.00 34.41 H new ATOM 0 HH12 ARG A 8 -0.635 -11.187 -8.867 1.00 34.41 H new ATOM 0 HH21 ARG A 8 2.139 -11.509 -11.022 1.00 12.25 H new ATOM 0 HH22 ARG A 8 0.638 -10.641 -10.685 1.00 12.25 H new ATOM 70 N CYS A 9 2.525 -14.674 -2.505 1.00 61.05 N ATOM 71 CA CYS A 9 2.802 -15.342 -1.251 1.00 32.50 C ATOM 72 C CYS A 9 1.791 -14.959 -0.171 1.00 41.02 C ATOM 73 O CYS A 9 1.746 -15.572 0.894 1.00 71.44 O ATOM 74 CB CYS A 9 4.240 -15.064 -0.800 1.00 32.53 C ATOM 75 SG CYS A 9 4.693 -13.297 -0.751 1.00 32.41 S ATOM 0 H CYS A 9 2.611 -13.658 -2.469 1.00 61.05 H new ATOM 0 HA CYS A 9 2.699 -16.415 -1.413 1.00 32.50 H new ATOM 0 HB2 CYS A 9 4.384 -15.490 0.193 1.00 32.53 H new ATOM 0 HB3 CYS A 9 4.924 -15.582 -1.472 1.00 32.53 H new ATOM 144 N TRP A 21 6.899 -11.235 -11.632 1.00 50.52 N ATOM 145 CA TRP A 21 6.182 -11.362 -10.374 1.00 22.00 C ATOM 146 C TRP A 21 5.783 -12.822 -10.264 1.00 74.44 C ATOM 147 O TRP A 21 4.591 -13.175 -10.343 1.00 11.14 O ATOM 148 CB TRP A 21 4.901 -10.487 -10.316 1.00 13.41 C ATOM 149 CG TRP A 21 4.813 -9.405 -11.350 1.00 52.41 C ATOM 150 CD1 TRP A 21 5.181 -8.089 -11.229 1.00 33.52 C ATOM 151 CD2 TRP A 21 4.309 -9.565 -12.673 1.00 73.23 C ATOM 152 NE1 TRP A 21 4.932 -7.430 -12.403 1.00 1.24 N ATOM 153 CE2 TRP A 21 4.396 -8.326 -13.311 1.00 15.00 C ATOM 154 CE3 TRP A 21 3.792 -10.654 -13.378 1.00 22.40 C ATOM 155 CZ2 TRP A 21 3.981 -8.144 -14.633 1.00 63.51 C ATOM 156 CZ3 TRP A 21 3.384 -10.474 -14.680 1.00 51.41 C ATOM 157 CH2 TRP A 21 3.483 -9.228 -15.297 1.00 74.01 C ATOM 0 HA TRP A 21 6.823 -11.027 -9.559 1.00 22.00 H new ATOM 0 HB2 TRP A 21 4.032 -11.137 -10.420 1.00 13.41 H new ATOM 0 HB3 TRP A 21 4.839 -10.029 -9.329 1.00 13.41 H new ATOM 0 HD1 TRP A 21 5.603 -7.641 -10.342 1.00 33.52 H new ATOM 0 HE1 TRP A 21 5.112 -6.442 -12.579 1.00 1.24 H new ATOM 0 HE3 TRP A 21 3.713 -11.623 -12.908 1.00 22.40 H new ATOM 0 HZ2 TRP A 21 4.052 -7.179 -15.113 1.00 63.51 H new ATOM 0 HZ3 TRP A 21 2.981 -11.310 -15.232 1.00 51.41 H new ATOM 0 HH2 TRP A 21 3.159 -9.118 -16.321 1.00 74.01 H new ATOM 158 N ARG A 22 6.794 -13.669 -10.222 1.00 53.01 N ATOM 159 CA ARG A 22 6.632 -15.108 -10.165 1.00 12.32 C ATOM 160 C ARG A 22 6.017 -15.465 -8.842 1.00 34.31 C ATOM 161 O ARG A 22 4.924 -16.012 -8.768 1.00 51.34 O ATOM 162 CB ARG A 22 8.029 -15.757 -10.303 1.00 51.42 C ATOM 163 CG ARG A 22 8.103 -17.083 -11.104 1.00 10.12 C ATOM 164 CD ARG A 22 7.431 -18.290 -10.435 1.00 74.23 C ATOM 165 NE ARG A 22 5.960 -18.208 -10.367 1.00 2.41 N ATOM 166 CZ ARG A 22 5.157 -19.158 -9.848 1.00 31.22 C ATOM 167 NH1 ARG A 22 5.681 -20.239 -9.258 1.00 53.41 N ATOM 168 NH2 ARG A 22 3.840 -18.988 -9.864 1.00 21.05 N ATOM 0 H ARG A 22 7.769 -13.370 -10.227 1.00 53.01 H new ATOM 0 HA ARG A 22 5.986 -15.466 -10.967 1.00 12.32 H new ATOM 0 HB2 ARG A 22 8.695 -15.035 -10.777 1.00 51.42 H new ATOM 0 HB3 ARG A 22 8.419 -15.941 -9.302 1.00 51.42 H new ATOM 0 HG2 ARG A 22 7.642 -16.926 -12.079 1.00 10.12 H new ATOM 0 HG3 ARG A 22 9.151 -17.323 -11.282 1.00 10.12 H new ATOM 0 HD2 ARG A 22 7.708 -19.193 -10.980 1.00 74.23 H new ATOM 0 HD3 ARG A 22 7.824 -18.395 -9.424 1.00 74.23 H new ATOM 0 HE ARG A 22 5.517 -17.369 -10.741 1.00 2.41 H new ATOM 0 HH11 ARG A 22 6.694 -20.347 -9.199 1.00 53.41 H new ATOM 0 HH12 ARG A 22 5.068 -20.954 -8.867 1.00 53.41 H new ATOM 0 HH21 ARG A 22 3.440 -18.141 -10.268 1.00 21.05 H new ATOM 0 HH22 ARG A 22 3.229 -19.704 -9.472 1.00 21.05 H new ATOM 169 N SER A 23 6.714 -15.047 -7.872 1.00 74.04 N ATOM 170 CA SER A 23 6.612 -15.227 -6.465 1.00 72.55 C ATOM 171 C SER A 23 8.039 -15.172 -6.161 1.00 42.34 C ATOM 172 O SER A 23 8.776 -15.979 -6.731 1.00 35.24 O ATOM 173 CB SER A 23 6.159 -16.612 -5.992 1.00 22.22 C ATOM 174 OG SER A 23 4.859 -16.983 -6.406 1.00 74.15 O ATOM 0 H SER A 23 7.523 -14.460 -8.076 1.00 74.04 H new ATOM 0 HA SER A 23 5.902 -14.530 -6.020 1.00 72.55 H new ATOM 0 HB2 SER A 23 6.868 -17.355 -6.357 1.00 22.22 H new ATOM 0 HB3 SER A 23 6.201 -16.640 -4.903 1.00 22.22 H new ATOM 0 HG SER A 23 4.821 -17.005 -7.385 1.00 74.15 H new ATOM 175 N CYS A 24 8.459 -14.256 -5.396 1.00 45.35 N ATOM 176 CA CYS A 24 9.884 -14.088 -5.159 1.00 41.41 C ATOM 177 C CYS A 24 10.554 -15.361 -4.653 1.00 71.12 C ATOM 178 O CYS A 24 11.669 -15.683 -5.058 1.00 71.34 O ATOM 179 CB CYS A 24 10.180 -12.928 -4.255 1.00 73.03 C ATOM 180 SG CYS A 24 11.940 -12.613 -4.098 1.00 61.35 S ATOM 0 H CYS A 24 7.860 -13.592 -4.906 1.00 45.35 H new ATOM 0 HA CYS A 24 10.318 -13.864 -6.134 1.00 41.41 H new ATOM 0 HB2 CYS A 24 9.687 -12.036 -4.641 1.00 73.03 H new ATOM 0 HB3 CYS A 24 9.759 -13.123 -3.269 1.00 73.03 H new ATOM 181 N ASP A 25 9.853 -16.116 -3.821 1.00 33.41 N ATOM 182 CA ASP A 25 10.383 -17.378 -3.336 1.00 22.22 C ATOM 183 C ASP A 25 10.624 -18.336 -4.497 1.00 34.35 C ATOM 184 O ASP A 25 11.734 -18.814 -4.693 1.00 50.33 O ATOM 185 CB ASP A 25 9.458 -18.023 -2.317 1.00 3.22 C ATOM 186 CG ASP A 25 10.072 -19.279 -1.762 1.00 31.21 C ATOM 187 OD1 ASP A 25 10.959 -19.180 -0.911 1.00 13.52 O ATOM 188 OD2 ASP A 25 9.717 -20.377 -2.184 1.00 75.45 O ATOM 0 H ASP A 25 8.925 -15.879 -3.471 1.00 33.41 H new ATOM 0 HA ASP A 25 11.331 -17.164 -2.842 1.00 22.22 H new ATOM 0 HB2 ASP A 25 9.256 -17.322 -1.507 1.00 3.22 H new ATOM 0 HB3 ASP A 25 8.501 -18.256 -2.783 1.00 3.22 H new ATOM 189 N SER A 26 9.588 -18.548 -5.299 1.00 45.41 N ATOM 190 CA SER A 26 9.662 -19.428 -6.447 1.00 74.45 C ATOM 191 C SER A 26 10.695 -18.899 -7.464 1.00 23.14 C ATOM 192 O SER A 26 11.520 -19.666 -7.962 1.00 60.10 O ATOM 193 CB SER A 26 8.269 -19.592 -7.079 1.00 32.02 C ATOM 194 OG SER A 26 8.276 -20.506 -8.176 1.00 44.11 O ATOM 0 H SER A 26 8.675 -18.112 -5.168 1.00 45.41 H new ATOM 0 HA SER A 26 9.997 -20.413 -6.123 1.00 74.45 H new ATOM 0 HB2 SER A 26 7.568 -19.942 -6.322 1.00 32.02 H new ATOM 0 HB3 SER A 26 7.911 -18.621 -7.420 1.00 32.02 H new ATOM 0 HG SER A 26 7.745 -21.297 -7.946 1.00 44.11 H new ATOM 195 N TYR A 27 10.622 -17.600 -7.790 1.00 43.04 N ATOM 196 CA TYR A 27 11.638 -16.946 -8.609 1.00 61.25 C ATOM 197 C TYR A 27 13.077 -17.233 -8.110 1.00 32.40 C ATOM 198 O TYR A 27 13.879 -17.804 -8.854 1.00 44.23 O ATOM 199 CB TYR A 27 11.396 -15.445 -8.624 1.00 20.04 C ATOM 200 CG TYR A 27 12.353 -14.677 -9.505 1.00 1.44 C ATOM 201 CD1 TYR A 27 12.270 -14.754 -10.888 1.00 32.05 C ATOM 202 CD2 TYR A 27 13.320 -13.861 -8.955 1.00 31.01 C ATOM 203 CE1 TYR A 27 13.122 -14.036 -11.692 1.00 53.25 C ATOM 204 CE2 TYR A 27 14.177 -13.144 -9.753 1.00 33.32 C ATOM 205 CZ TYR A 27 14.076 -13.230 -11.120 1.00 74.22 C ATOM 206 OH TYR A 27 14.930 -12.485 -11.928 1.00 20.03 O ATOM 0 H TYR A 27 9.864 -16.984 -7.495 1.00 43.04 H new ATOM 0 HA TYR A 27 11.553 -17.354 -9.616 1.00 61.25 H new ATOM 0 HB2 TYR A 27 10.377 -15.255 -8.960 1.00 20.04 H new ATOM 0 HB3 TYR A 27 11.472 -15.065 -7.605 1.00 20.04 H new ATOM 0 HD1 TYR A 27 11.523 -15.389 -11.340 1.00 32.05 H new ATOM 0 HD2 TYR A 27 13.404 -13.785 -7.881 1.00 31.01 H new ATOM 0 HE1 TYR A 27 13.042 -14.105 -12.767 1.00 53.25 H new ATOM 0 HE2 TYR A 27 14.930 -12.513 -9.306 1.00 33.32 H new ATOM 0 HH TYR A 27 15.544 -11.968 -11.366 1.00 20.03 H new ATOM 207 N CYS A 28 13.387 -16.872 -6.862 1.00 13.12 N ATOM 208 CA CYS A 28 14.731 -17.055 -6.314 1.00 52.54 C ATOM 209 C CYS A 28 15.137 -18.518 -6.247 1.00 64.03 C ATOM 210 O CYS A 28 16.318 -18.837 -6.434 1.00 63.52 O ATOM 211 CB CYS A 28 14.884 -16.403 -4.929 1.00 43.21 C ATOM 212 SG CYS A 28 14.786 -14.589 -4.909 1.00 45.24 S ATOM 0 H CYS A 28 12.723 -16.451 -6.212 1.00 13.12 H new ATOM 0 HA CYS A 28 15.404 -16.551 -7.008 1.00 52.54 H new ATOM 0 HB2 CYS A 28 14.110 -16.799 -4.272 1.00 43.21 H new ATOM 0 HB3 CYS A 28 15.844 -16.703 -4.509 1.00 43.21 H new ATOM 213 N LYS A 29 14.157 -19.403 -6.047 1.00 11.14 N ATOM 214 CA LYS A 29 14.378 -20.841 -5.902 1.00 0.30 C ATOM 215 C LYS A 29 15.091 -21.391 -7.116 1.00 41.14 C ATOM 216 O LYS A 29 15.994 -22.242 -7.011 1.00 23.52 O ATOM 217 CB LYS A 29 13.031 -21.545 -5.821 1.00 53.14 C ATOM 218 CG LYS A 29 12.795 -22.405 -4.608 1.00 42.00 C ATOM 219 CD LYS A 29 12.682 -21.588 -3.342 1.00 21.02 C ATOM 220 CE LYS A 29 12.175 -22.443 -2.192 1.00 45.00 C ATOM 221 NZ LYS A 29 11.949 -21.651 -0.973 1.00 53.45 N ATOM 0 H LYS A 29 13.175 -19.135 -5.981 1.00 11.14 H new ATOM 0 HA LYS A 29 14.974 -21.007 -5.005 1.00 0.30 H new ATOM 0 HB2 LYS A 29 12.248 -20.788 -5.860 1.00 53.14 H new ATOM 0 HB3 LYS A 29 12.918 -22.168 -6.708 1.00 53.14 H new ATOM 0 HG2 LYS A 29 11.882 -22.984 -4.747 1.00 42.00 H new ATOM 0 HG3 LYS A 29 13.613 -23.119 -4.506 1.00 42.00 H new ATOM 0 HD2 LYS A 29 13.655 -21.167 -3.087 1.00 21.02 H new ATOM 0 HD3 LYS A 29 12.005 -20.750 -3.504 1.00 21.02 H new ATOM 0 HE2 LYS A 29 11.245 -22.930 -2.485 1.00 45.00 H new ATOM 0 HE3 LYS A 29 12.896 -23.233 -1.982 1.00 45.00 H new ATOM 0 HZ1 LYS A 29 11.061 -21.952 -0.523 1.00 53.45 H new ATOM 0 HZ2 LYS A 29 12.739 -21.798 -0.312 1.00 53.45 H new ATOM 0 HZ3 LYS A 29 11.888 -20.643 -1.220 1.00 53.45 H new ATOM 222 N VAL A 30 14.662 -20.917 -8.255 1.00 65.44 N ATOM 223 CA VAL A 30 15.108 -21.336 -9.494 1.00 14.13 C ATOM 224 C VAL A 30 16.225 -20.422 -10.029 1.00 35.55 C ATOM 225 O VAL A 30 17.322 -20.880 -10.298 1.00 34.35 O ATOM 226 CB VAL A 30 13.896 -21.278 -10.434 1.00 42.55 C ATOM 227 CG1 VAL A 30 14.285 -21.640 -11.802 1.00 64.43 C ATOM 228 CG2 VAL A 30 12.764 -22.163 -9.928 1.00 52.24 C ATOM 0 H VAL A 30 13.951 -20.188 -8.312 1.00 65.44 H new ATOM 0 HA VAL A 30 15.524 -22.341 -9.426 1.00 14.13 H new ATOM 0 HB VAL A 30 13.527 -20.253 -10.449 1.00 42.55 H new ATOM 0 HG11 VAL A 30 13.412 -21.593 -12.453 1.00 64.43 H new ATOM 0 HG12 VAL A 30 15.043 -20.944 -12.161 1.00 64.43 H new ATOM 0 HG13 VAL A 30 14.689 -22.652 -11.810 1.00 64.43 H new ATOM 0 HG21 VAL A 30 11.919 -22.101 -10.614 1.00 52.24 H new ATOM 0 HG22 VAL A 30 13.108 -23.195 -9.868 1.00 52.24 H new ATOM 0 HG23 VAL A 30 12.453 -21.826 -8.939 1.00 52.24 H new ATOM 229 N CYS A 31 15.938 -19.135 -10.096 1.00 73.52 N ATOM 230 CA CYS A 31 16.792 -18.161 -10.781 1.00 54.30 C ATOM 231 C CYS A 31 18.149 -17.986 -10.113 1.00 63.53 C ATOM 232 O CYS A 31 19.169 -17.944 -10.777 1.00 54.34 O ATOM 233 CB CYS A 31 16.051 -16.824 -10.892 1.00 20.10 C ATOM 234 SG CYS A 31 16.637 -15.697 -12.200 1.00 4.30 S ATOM 0 H CYS A 31 15.103 -18.726 -9.677 1.00 73.52 H new ATOM 0 HA CYS A 31 17.001 -18.547 -11.779 1.00 54.30 H new ATOM 0 HB2 CYS A 31 14.994 -17.029 -11.062 1.00 20.10 H new ATOM 0 HB3 CYS A 31 16.125 -16.309 -9.934 1.00 20.10 H new ATOM 235 N PHE A 32 18.161 -17.914 -8.808 1.00 54.33 N ATOM 236 CA PHE A 32 19.390 -17.720 -8.086 1.00 20.13 C ATOM 237 C PHE A 32 19.680 -18.946 -7.238 1.00 62.22 C ATOM 238 O PHE A 32 20.595 -18.952 -6.426 1.00 14.40 O ATOM 239 CB PHE A 32 19.289 -16.501 -7.182 1.00 34.44 C ATOM 240 CG PHE A 32 19.134 -15.178 -7.878 1.00 61.25 C ATOM 241 CD1 PHE A 32 17.909 -14.767 -8.371 1.00 65.11 C ATOM 242 CD2 PHE A 32 20.213 -14.327 -7.999 1.00 21.21 C ATOM 243 CE1 PHE A 32 17.767 -13.540 -8.966 1.00 45.11 C ATOM 244 CE2 PHE A 32 20.076 -13.099 -8.602 1.00 21.40 C ATOM 245 CZ PHE A 32 18.850 -12.706 -9.083 1.00 12.44 C ATOM 0 H PHE A 32 17.330 -17.987 -8.222 1.00 54.33 H new ATOM 0 HA PHE A 32 20.195 -17.565 -8.804 1.00 20.13 H new ATOM 0 HB2 PHE A 32 18.440 -16.639 -6.512 1.00 34.44 H new ATOM 0 HB3 PHE A 32 20.183 -16.459 -6.559 1.00 34.44 H new ATOM 0 HD1 PHE A 32 17.054 -15.421 -8.286 1.00 65.11 H new ATOM 0 HD2 PHE A 32 21.176 -14.629 -7.616 1.00 21.21 H new ATOM 0 HE1 PHE A 32 16.803 -13.230 -9.342 1.00 45.11 H new ATOM 0 HE2 PHE A 32 20.930 -12.445 -8.697 1.00 21.40 H new ATOM 0 HZ PHE A 32 18.739 -11.740 -9.553 1.00 12.44 H new ATOM 246 N LYS A 33 18.903 -20.003 -7.473 1.00 42.12 N ATOM 247 CA LYS A 33 18.939 -21.250 -6.692 1.00 14.23 C ATOM 248 C LYS A 33 18.949 -21.045 -5.203 1.00 71.02 C ATOM 249 O LYS A 33 19.459 -21.875 -4.457 1.00 31.01 O ATOM 250 CB LYS A 33 20.058 -22.143 -7.129 1.00 43.15 C ATOM 251 CG LYS A 33 19.821 -22.693 -8.493 1.00 22.53 C ATOM 252 CD LYS A 33 18.535 -23.566 -8.622 1.00 24.45 C ATOM 253 CE LYS A 33 18.376 -24.675 -7.545 1.00 12.32 C ATOM 254 NZ LYS A 33 17.892 -24.149 -6.216 1.00 21.34 N ATOM 0 H LYS A 33 18.215 -20.022 -8.226 1.00 42.12 H new ATOM 0 HA LYS A 33 17.995 -21.750 -6.909 1.00 14.23 H new ATOM 0 HB2 LYS A 33 20.994 -21.585 -7.119 1.00 43.15 H new ATOM 0 HB3 LYS A 33 20.168 -22.963 -6.420 1.00 43.15 H new ATOM 0 HG2 LYS A 33 19.755 -21.865 -9.199 1.00 22.53 H new ATOM 0 HG3 LYS A 33 20.683 -23.293 -8.784 1.00 22.53 H new ATOM 0 HD2 LYS A 33 17.665 -22.911 -8.577 1.00 24.45 H new ATOM 0 HD3 LYS A 33 18.531 -24.035 -9.606 1.00 24.45 H new ATOM 0 HE2 LYS A 33 17.675 -25.427 -7.908 1.00 12.32 H new ATOM 0 HE3 LYS A 33 19.334 -25.175 -7.403 1.00 12.32 H new ATOM 0 HZ1 LYS A 33 17.442 -24.919 -5.681 1.00 21.34 H new ATOM 0 HZ2 LYS A 33 18.699 -23.777 -5.675 1.00 21.34 H new ATOM 0 HZ3 LYS A 33 17.201 -23.388 -6.375 1.00 21.34 H new ATOM 255 N ALA A 34 18.278 -20.031 -4.817 1.00 44.23 N ATOM 256 CA ALA A 34 18.199 -19.572 -3.438 1.00 32.41 C ATOM 257 C ALA A 34 17.385 -20.498 -2.546 1.00 22.35 C ATOM 258 O ALA A 34 16.664 -21.387 -3.032 1.00 34.43 O ATOM 259 CB ALA A 34 17.631 -18.164 -3.403 1.00 21.44 C ATOM 0 H ALA A 34 17.736 -19.455 -5.461 1.00 44.23 H new ATOM 0 HA ALA A 34 19.213 -19.576 -3.037 1.00 32.41 H new ATOM 0 HB1 ALA A 34 17.572 -17.821 -2.370 1.00 21.44 H new ATOM 0 HB2 ALA A 34 18.279 -17.496 -3.971 1.00 21.44 H new ATOM 0 HB3 ALA A 34 16.634 -18.163 -3.843 1.00 21.44 H new ATOM 260 N ASP A 35 17.486 -20.246 -1.247 1.00 73.10 N ATOM 261 CA ASP A 35 16.784 -20.995 -0.223 1.00 25.22 C ATOM 262 C ASP A 35 15.393 -20.489 -0.161 1.00 75.01 C ATOM 263 O ASP A 35 14.436 -21.261 -0.092 1.00 63.13 O ATOM 264 CB ASP A 35 17.497 -20.825 1.130 1.00 44.30 C ATOM 265 CG ASP A 35 16.590 -20.896 2.347 1.00 73.53 C ATOM 266 OD1 ASP A 35 16.143 -21.983 2.759 1.00 65.11 O ATOM 267 OD2 ASP A 35 16.333 -19.837 2.920 1.00 14.25 O ATOM 0 H ASP A 35 18.071 -19.499 -0.873 1.00 73.10 H new ATOM 0 HA ASP A 35 16.775 -22.059 -0.459 1.00 25.22 H new ATOM 0 HB2 ASP A 35 18.262 -21.596 1.220 1.00 44.30 H new ATOM 0 HB3 ASP A 35 18.011 -19.864 1.134 1.00 44.30 H new ATOM 268 N ARG A 36 15.261 -19.186 -0.244 1.00 15.52 N ATOM 269 CA ARG A 36 13.950 -18.589 -0.271 1.00 22.15 C ATOM 270 C ARG A 36 14.028 -17.206 -0.830 1.00 72.25 C ATOM 271 O ARG A 36 15.140 -16.665 -1.020 1.00 34.21 O ATOM 272 CB ARG A 36 13.252 -18.628 1.120 1.00 62.42 C ATOM 273 CG ARG A 36 13.824 -17.728 2.195 1.00 12.12 C ATOM 274 CD ARG A 36 13.370 -18.197 3.570 1.00 63.22 C ATOM 275 NE ARG A 36 13.967 -19.502 3.853 1.00 15.21 N ATOM 276 CZ ARG A 36 13.477 -20.503 4.562 1.00 40.43 C ATOM 277 NH1 ARG A 36 12.341 -20.360 5.259 1.00 51.12 N ATOM 278 NH2 ARG A 36 14.142 -21.662 4.572 1.00 11.00 N ATOM 0 H ARG A 36 16.037 -18.526 -0.293 1.00 15.52 H new ATOM 0 HA ARG A 36 13.320 -19.186 -0.931 1.00 22.15 H new ATOM 0 HB2 ARG A 36 12.203 -18.367 0.981 1.00 62.42 H new ATOM 0 HB3 ARG A 36 13.280 -19.654 1.486 1.00 62.42 H new ATOM 0 HG2 ARG A 36 14.913 -17.733 2.142 1.00 12.12 H new ATOM 0 HG3 ARG A 36 13.501 -16.700 2.029 1.00 12.12 H new ATOM 0 HD2 ARG A 36 13.667 -17.475 4.330 1.00 63.22 H new ATOM 0 HD3 ARG A 36 12.283 -18.266 3.604 1.00 63.22 H new ATOM 0 HE ARG A 36 14.889 -19.661 3.447 1.00 15.21 H new ATOM 0 HH11 ARG A 36 11.843 -19.470 5.246 1.00 51.12 H new ATOM 0 HH12 ARG A 36 11.974 -21.142 5.802 1.00 51.12 H new ATOM 0 HH21 ARG A 36 15.007 -21.758 4.040 1.00 11.00 H new ATOM 0 HH22 ARG A 36 13.785 -22.450 5.112 1.00 11.00 H new ATOM 279 N GLY A 37 12.897 -16.657 -1.127 1.00 2.12 N ATOM 280 CA GLY A 37 12.835 -15.343 -1.662 1.00 12.22 C ATOM 281 C GLY A 37 11.828 -14.527 -0.924 1.00 24.41 C ATOM 282 O GLY A 37 10.770 -15.038 -0.542 1.00 23.21 O ATOM 0 H GLY A 37 11.991 -17.109 -1.005 1.00 2.12 H new ATOM 0 HA2 GLY A 37 13.815 -14.870 -1.595 1.00 12.22 H new ATOM 0 HA3 GLY A 37 12.573 -15.386 -2.719 1.00 12.22 H new ATOM 283 N GLU A 38 12.124 -13.281 -0.733 1.00 64.44 N ATOM 284 CA GLU A 38 11.241 -12.404 -0.016 1.00 61.31 C ATOM 285 C GLU A 38 10.443 -11.584 -0.998 1.00 41.44 C ATOM 286 O GLU A 38 10.955 -10.663 -1.632 1.00 71.21 O ATOM 287 CB GLU A 38 12.031 -11.491 0.898 1.00 5.14 C ATOM 288 CG GLU A 38 12.837 -12.216 1.956 1.00 0.12 C ATOM 289 CD GLU A 38 13.689 -11.266 2.733 1.00 12.43 C ATOM 290 OE1 GLU A 38 13.194 -10.654 3.695 1.00 53.32 O ATOM 291 OE2 GLU A 38 14.847 -11.054 2.348 1.00 74.01 O ATOM 0 H GLU A 38 12.981 -12.839 -1.067 1.00 64.44 H new ATOM 0 HA GLU A 38 10.564 -13.002 0.594 1.00 61.31 H new ATOM 0 HB2 GLU A 38 12.707 -10.887 0.293 1.00 5.14 H new ATOM 0 HB3 GLU A 38 11.343 -10.804 1.390 1.00 5.14 H new ATOM 0 HG2 GLU A 38 12.164 -12.741 2.633 1.00 0.12 H new ATOM 0 HG3 GLU A 38 13.467 -12.970 1.484 1.00 0.12 H new ATOM 292 N CYS A 39 9.186 -11.920 -1.095 1.00 21.25 N ATOM 293 CA CYS A 39 8.220 -11.325 -2.027 1.00 14.54 C ATOM 294 C CYS A 39 7.604 -10.081 -1.453 1.00 34.01 C ATOM 295 O CYS A 39 6.443 -9.760 -1.685 1.00 5.22 O ATOM 296 CB CYS A 39 7.170 -12.367 -2.277 1.00 23.14 C ATOM 297 SG CYS A 39 6.718 -13.309 -0.770 1.00 42.51 S ATOM 0 H CYS A 39 8.772 -12.645 -0.509 1.00 21.25 H new ATOM 0 HA CYS A 39 8.712 -11.029 -2.953 1.00 14.54 H new ATOM 0 HB2 CYS A 39 6.278 -11.886 -2.679 1.00 23.14 H new ATOM 0 HB3 CYS A 39 7.529 -13.060 -3.038 1.00 23.14 H new ATOM 298 N TYR A 40 8.417 -9.355 -0.793 1.00 12.42 N ATOM 299 CA TYR A 40 7.987 -8.193 -0.068 1.00 1.51 C ATOM 300 C TYR A 40 7.872 -7.015 -0.996 1.00 33.54 C ATOM 301 O TYR A 40 8.554 -6.945 -2.006 1.00 64.10 O ATOM 302 CB TYR A 40 8.970 -7.854 1.080 1.00 44.43 C ATOM 303 CG TYR A 40 10.215 -7.046 0.640 1.00 0.34 C ATOM 304 CD1 TYR A 40 11.007 -7.488 -0.410 1.00 55.01 C ATOM 305 CD2 TYR A 40 10.612 -5.881 1.301 1.00 4.25 C ATOM 306 CE1 TYR A 40 12.138 -6.798 -0.794 1.00 50.15 C ATOM 307 CE2 TYR A 40 11.740 -5.196 0.924 1.00 31.34 C ATOM 308 CZ TYR A 40 12.499 -5.654 -0.120 1.00 53.22 C ATOM 309 OH TYR A 40 13.622 -4.960 -0.502 1.00 0.41 O ATOM 0 H TYR A 40 9.418 -9.540 -0.730 1.00 12.42 H new ATOM 0 HA TYR A 40 7.011 -8.412 0.365 1.00 1.51 H new ATOM 0 HB2 TYR A 40 8.436 -7.288 1.843 1.00 44.43 H new ATOM 0 HB3 TYR A 40 9.301 -8.783 1.545 1.00 44.43 H new ATOM 0 HD1 TYR A 40 10.733 -8.390 -0.937 1.00 55.01 H new ATOM 0 HD2 TYR A 40 10.019 -5.512 2.125 1.00 4.25 H new ATOM 0 HE1 TYR A 40 12.737 -7.154 -1.619 1.00 50.15 H new ATOM 0 HE2 TYR A 40 12.029 -4.298 1.450 1.00 31.34 H new ATOM 0 HH TYR A 40 13.735 -4.176 0.076 1.00 0.41 H new ATOM 310 N ASP A 41 7.053 -6.106 -0.621 1.00 32.43 N ATOM 311 CA ASP A 41 6.859 -4.895 -1.354 1.00 70.10 C ATOM 312 C ASP A 41 8.049 -4.006 -1.297 1.00 55.14 C ATOM 313 O ASP A 41 8.560 -3.688 -0.221 1.00 20.42 O ATOM 314 CB ASP A 41 5.628 -4.190 -0.851 1.00 62.22 C ATOM 315 CG ASP A 41 5.607 -2.684 -1.043 1.00 20.02 C ATOM 316 OD1 ASP A 41 5.604 -2.228 -2.182 1.00 13.05 O ATOM 317 OD2 ASP A 41 5.411 -1.945 -0.082 1.00 30.34 O ATOM 0 H ASP A 41 6.482 -6.176 0.221 1.00 32.43 H new ATOM 0 HA ASP A 41 6.719 -5.154 -2.403 1.00 70.10 H new ATOM 0 HB2 ASP A 41 4.758 -4.614 -1.353 1.00 62.22 H new ATOM 0 HB3 ASP A 41 5.518 -4.404 0.212 1.00 62.22 H new ATOM 318 N SER A 42 8.531 -3.678 -2.445 1.00 62.23 N ATOM 319 CA SER A 42 9.575 -2.724 -2.545 1.00 34.33 C ATOM 320 C SER A 42 8.982 -1.329 -2.868 1.00 41.24 C ATOM 321 O SER A 42 8.611 -1.051 -4.006 1.00 4.41 O ATOM 322 CB SER A 42 10.547 -3.166 -3.614 1.00 42.11 C ATOM 323 OG SER A 42 11.041 -4.465 -3.305 1.00 43.42 O ATOM 0 H SER A 42 8.214 -4.062 -3.335 1.00 62.23 H new ATOM 0 HA SER A 42 10.108 -2.651 -1.597 1.00 34.33 H new ATOM 0 HB2 SER A 42 10.054 -3.175 -4.586 1.00 42.11 H new ATOM 0 HB3 SER A 42 11.374 -2.459 -3.683 1.00 42.11 H new ATOM 0 HG SER A 42 11.670 -4.750 -4.000 1.00 43.42 H new ATOM 324 N PRO A 43 8.910 -0.413 -1.877 1.00 63.14 N ATOM 325 CA PRO A 43 8.321 0.917 -2.065 1.00 52.31 C ATOM 326 C PRO A 43 9.311 1.915 -2.676 1.00 44.50 C ATOM 327 O PRO A 43 9.156 3.121 -2.551 1.00 31.35 O ATOM 328 CB PRO A 43 7.951 1.353 -0.630 1.00 55.54 C ATOM 329 CG PRO A 43 8.373 0.234 0.276 1.00 0.00 C ATOM 330 CD PRO A 43 9.352 -0.602 -0.494 1.00 13.43 C ATOM 0 HA PRO A 43 7.476 0.889 -2.753 1.00 52.31 H new ATOM 0 HB2 PRO A 43 8.458 2.280 -0.363 1.00 55.54 H new ATOM 0 HB3 PRO A 43 6.880 1.539 -0.545 1.00 55.54 H new ATOM 0 HG2 PRO A 43 8.830 0.624 1.186 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.513 -0.361 0.581 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.378 -0.265 -0.346 1.00 13.43 H new ATOM 0 HD3 PRO A 43 9.314 -1.650 -0.195 1.00 13.43 H new ATOM 331 N SER A 44 10.295 1.403 -3.360 1.00 22.44 N ATOM 332 CA SER A 44 11.332 2.213 -3.951 1.00 53.35 C ATOM 333 C SER A 44 11.137 2.314 -5.470 1.00 54.51 C ATOM 334 O SER A 44 12.033 2.719 -6.202 1.00 3.14 O ATOM 335 CB SER A 44 12.674 1.577 -3.620 1.00 13.11 C ATOM 336 OG SER A 44 12.761 1.350 -2.219 1.00 54.11 O ATOM 0 H SER A 44 10.404 0.403 -3.527 1.00 22.44 H new ATOM 0 HA SER A 44 11.292 3.226 -3.549 1.00 53.35 H new ATOM 0 HB2 SER A 44 12.785 0.636 -4.159 1.00 13.11 H new ATOM 0 HB3 SER A 44 13.486 2.228 -3.944 1.00 13.11 H new ATOM 0 HG SER A 44 13.625 0.939 -2.007 1.00 54.11 H new ATOM 337 N LEU A 45 9.958 1.973 -5.927 1.00 34.04 N ATOM 338 CA LEU A 45 9.661 1.994 -7.333 1.00 52.04 C ATOM 339 C LEU A 45 8.306 2.668 -7.551 1.00 62.21 C ATOM 340 O LEU A 45 7.618 2.995 -6.572 1.00 4.20 O ATOM 341 CB LEU A 45 9.735 0.546 -7.895 1.00 72.45 C ATOM 342 CG LEU A 45 8.747 -0.488 -7.340 1.00 13.15 C ATOM 343 CD1 LEU A 45 7.461 -0.536 -8.151 1.00 21.22 C ATOM 344 CD2 LEU A 45 9.400 -1.850 -7.264 1.00 53.02 C ATOM 0 H LEU A 45 9.182 1.675 -5.336 1.00 34.04 H new ATOM 0 HA LEU A 45 10.396 2.581 -7.884 1.00 52.04 H new ATOM 0 HB2 LEU A 45 9.594 0.598 -8.975 1.00 72.45 H new ATOM 0 HB3 LEU A 45 10.744 0.171 -7.723 1.00 72.45 H new ATOM 0 HG LEU A 45 8.472 -0.180 -6.331 1.00 13.15 H new ATOM 0 HD11 LEU A 45 6.789 -1.281 -7.724 1.00 21.22 H new ATOM 0 HD12 LEU A 45 6.980 0.442 -8.128 1.00 21.22 H new ATOM 0 HD13 LEU A 45 7.691 -0.803 -9.182 1.00 21.22 H new ATOM 0 HD21 LEU A 45 8.687 -2.574 -6.868 1.00 53.02 H new ATOM 0 HD22 LEU A 45 9.715 -2.159 -8.261 1.00 53.02 H new ATOM 0 HD23 LEU A 45 10.269 -1.801 -6.608 1.00 53.02 H new ATOM 345 N ASN A 46 7.913 2.885 -8.811 1.00 44.32 N ATOM 346 CA ASN A 46 6.621 3.536 -9.118 1.00 22.34 C ATOM 347 C ASN A 46 5.464 2.546 -8.936 1.00 23.20 C ATOM 348 O ASN A 46 4.824 2.075 -9.878 1.00 62.14 O ATOM 349 CB ASN A 46 6.609 4.252 -10.506 1.00 52.50 C ATOM 350 CG ASN A 46 6.908 3.348 -11.707 1.00 3.01 C ATOM 351 OD1 ASN A 46 6.011 2.768 -12.298 1.00 71.54 O ATOM 352 ND2 ASN A 46 8.163 3.264 -12.095 1.00 14.31 N ATOM 0 H ASN A 46 8.460 2.625 -9.632 1.00 44.32 H new ATOM 0 HA ASN A 46 6.478 4.341 -8.397 1.00 22.34 H new ATOM 0 HB2 ASN A 46 5.632 4.712 -10.652 1.00 52.50 H new ATOM 0 HB3 ASN A 46 7.341 5.059 -10.487 1.00 52.50 H new ATOM 0 HD21 ASN A 46 8.408 2.702 -12.910 1.00 14.31 H new ATOM 0 HD22 ASN A 46 8.890 3.761 -11.580 1.00 14.31 H new ATOM 353 N CYS A 47 5.242 2.251 -7.700 1.00 2.33 N ATOM 354 CA CYS A 47 4.364 1.209 -7.244 1.00 62.43 C ATOM 355 C CYS A 47 2.829 1.436 -7.444 1.00 25.21 C ATOM 356 O CYS A 47 2.136 0.472 -7.706 1.00 41.03 O ATOM 357 CB CYS A 47 4.707 0.879 -5.800 1.00 72.13 C ATOM 358 SG CYS A 47 4.029 -0.680 -5.210 1.00 52.24 S ATOM 0 H CYS A 47 5.689 2.754 -6.933 1.00 2.33 H new ATOM 0 HA CYS A 47 4.552 0.359 -7.900 1.00 62.43 H new ATOM 0 HB2 CYS A 47 5.792 0.852 -5.694 1.00 72.13 H new ATOM 0 HB3 CYS A 47 4.344 1.684 -5.161 1.00 72.13 H new ATOM 359 N PRO A 48 2.240 2.675 -7.294 1.00 25.14 N ATOM 360 CA PRO A 48 0.788 2.856 -7.519 1.00 64.34 C ATOM 361 C PRO A 48 0.412 2.686 -9.003 1.00 75.32 C ATOM 362 O PRO A 48 0.340 3.663 -9.762 1.00 23.12 O ATOM 363 CB PRO A 48 0.505 4.290 -7.036 1.00 14.32 C ATOM 364 CG PRO A 48 1.722 4.690 -6.265 1.00 72.12 C ATOM 365 CD PRO A 48 2.868 3.934 -6.872 1.00 44.53 C ATOM 0 HA PRO A 48 0.198 2.110 -6.988 1.00 64.34 H new ATOM 0 HB2 PRO A 48 0.333 4.962 -7.877 1.00 14.32 H new ATOM 0 HB3 PRO A 48 -0.387 4.326 -6.411 1.00 14.32 H new ATOM 0 HG2 PRO A 48 1.887 5.765 -6.329 1.00 72.12 H new ATOM 0 HG3 PRO A 48 1.611 4.447 -5.208 1.00 72.12 H new ATOM 0 HD2 PRO A 48 3.305 4.470 -7.714 1.00 44.53 H new ATOM 0 HD3 PRO A 48 3.668 3.765 -6.151 1.00 44.53 H new ATOM 366 N HIS A 49 0.251 1.434 -9.408 1.00 14.23 N ATOM 367 CA HIS A 49 -0.024 1.002 -10.782 1.00 32.42 C ATOM 368 C HIS A 49 -0.335 -0.451 -10.705 1.00 20.33 C ATOM 369 O HIS A 49 -0.096 -1.042 -9.666 1.00 44.22 O ATOM 370 CB HIS A 49 1.269 1.077 -11.649 1.00 25.20 C ATOM 371 CG HIS A 49 1.728 2.431 -12.083 1.00 34.12 C ATOM 372 ND1 HIS A 49 2.965 2.946 -11.762 1.00 30.43 N ATOM 373 CD2 HIS A 49 1.120 3.372 -12.841 1.00 31.14 C ATOM 374 CE1 HIS A 49 3.096 4.137 -12.296 1.00 54.54 C ATOM 375 NE2 HIS A 49 1.992 4.424 -12.959 1.00 12.20 N ATOM 0 H HIS A 49 0.311 0.649 -8.759 1.00 14.23 H new ATOM 0 HA HIS A 49 -0.814 1.622 -11.205 1.00 32.42 H new ATOM 0 HB2 HIS A 49 2.079 0.611 -11.087 1.00 25.20 H new ATOM 0 HB3 HIS A 49 1.111 0.472 -12.542 1.00 25.20 H new ATOM 0 HD1 HIS A 49 3.670 2.474 -11.196 1.00 30.43 H new ATOM 0 HD2 HIS A 49 0.132 3.307 -13.273 1.00 31.14 H new ATOM 0 HE1 HIS A 49 3.962 4.776 -12.208 1.00 54.54 H new ATOM 376 N ARG A 50 -0.873 -1.059 -11.764 1.00 51.33 N ATOM 377 CA ARG A 50 -0.802 -2.484 -11.771 1.00 12.43 C ATOM 378 C ARG A 50 0.599 -2.767 -12.173 1.00 22.30 C ATOM 379 O ARG A 50 1.077 -2.238 -13.174 1.00 52.35 O ATOM 380 CB ARG A 50 -1.800 -3.250 -12.642 1.00 22.41 C ATOM 381 CG ARG A 50 -1.650 -4.740 -12.333 1.00 1.30 C ATOM 382 CD ARG A 50 -2.564 -5.674 -13.080 1.00 61.20 C ATOM 383 NE ARG A 50 -2.305 -7.043 -12.608 1.00 23.11 N ATOM 384 CZ ARG A 50 -2.471 -8.177 -13.275 1.00 5.23 C ATOM 385 NH1 ARG A 50 -3.083 -8.185 -14.468 1.00 21.14 N ATOM 386 NH2 ARG A 50 -2.025 -9.312 -12.736 1.00 21.51 N ATOM 0 H ARG A 50 -1.326 -0.612 -12.562 1.00 51.33 H new ATOM 0 HA ARG A 50 -1.088 -2.848 -10.784 1.00 12.43 H new ATOM 0 HB2 ARG A 50 -2.818 -2.919 -12.437 1.00 22.41 H new ATOM 0 HB3 ARG A 50 -1.610 -3.059 -13.698 1.00 22.41 H new ATOM 0 HG2 ARG A 50 -0.620 -5.030 -12.542 1.00 1.30 H new ATOM 0 HG3 ARG A 50 -1.812 -4.885 -11.265 1.00 1.30 H new ATOM 0 HD2 ARG A 50 -3.606 -5.404 -12.910 1.00 61.20 H new ATOM 0 HD3 ARG A 50 -2.387 -5.602 -14.153 1.00 61.20 H new ATOM 0 HE ARG A 50 -1.956 -7.130 -11.654 1.00 23.11 H new ATOM 0 HH11 ARG A 50 -3.426 -7.313 -14.871 1.00 21.14 H new ATOM 0 HH12 ARG A 50 -3.205 -9.063 -14.973 1.00 21.14 H new ATOM 0 HH21 ARG A 50 -1.565 -9.298 -11.826 1.00 21.51 H new ATOM 0 HH22 ARG A 50 -2.144 -10.194 -13.234 1.00 21.51 H new ATOM 387 N LEU A 51 1.242 -3.527 -11.379 1.00 22.23 N ATOM 388 CA LEU A 51 2.659 -3.675 -11.415 1.00 54.13 C ATOM 389 C LEU A 51 3.161 -4.434 -12.575 1.00 11.45 C ATOM 390 O LEU A 51 2.802 -5.574 -12.765 1.00 63.32 O ATOM 391 CB LEU A 51 3.088 -4.393 -10.193 1.00 21.01 C ATOM 392 CG LEU A 51 2.508 -3.873 -8.923 1.00 4.55 C ATOM 393 CD1 LEU A 51 3.002 -4.706 -7.806 1.00 74.15 C ATOM 394 CD2 LEU A 51 2.887 -2.421 -8.751 1.00 42.01 C ATOM 0 H LEU A 51 0.790 -4.088 -10.656 1.00 22.23 H new ATOM 0 HA LEU A 51 3.069 -2.667 -11.487 1.00 54.13 H new ATOM 0 HB2 LEU A 51 2.820 -5.445 -10.294 1.00 21.01 H new ATOM 0 HB3 LEU A 51 4.175 -4.347 -10.125 1.00 21.01 H new ATOM 0 HG LEU A 51 1.420 -3.928 -8.942 1.00 4.55 H new ATOM 0 HD11 LEU A 51 2.587 -4.339 -6.867 1.00 74.15 H new ATOM 0 HD12 LEU A 51 2.694 -5.740 -7.959 1.00 74.15 H new ATOM 0 HD13 LEU A 51 4.090 -4.654 -7.767 1.00 74.15 H new ATOM 0 HD21 LEU A 51 2.462 -2.042 -7.822 1.00 42.01 H new ATOM 0 HD22 LEU A 51 3.973 -2.330 -8.717 1.00 42.01 H new ATOM 0 HD23 LEU A 51 2.500 -1.842 -9.590 1.00 42.01 H new ATOM 395 N PRO A 52 3.971 -3.810 -13.398 1.00 62.30 N ATOM 396 CA PRO A 52 4.708 -4.526 -14.367 1.00 70.13 C ATOM 397 C PRO A 52 6.126 -4.834 -13.881 1.00 20.44 C ATOM 398 O PRO A 52 6.668 -5.903 -14.129 1.00 44.41 O ATOM 399 CB PRO A 52 4.736 -3.595 -15.563 1.00 23.01 C ATOM 400 CG PRO A 52 4.348 -2.224 -15.057 1.00 4.24 C ATOM 401 CD PRO A 52 4.097 -2.351 -13.575 1.00 32.02 C ATOM 0 HA PRO A 52 4.262 -5.495 -14.593 1.00 70.13 H new ATOM 0 HB2 PRO A 52 5.728 -3.574 -16.014 1.00 23.01 H new ATOM 0 HB3 PRO A 52 4.043 -3.934 -16.333 1.00 23.01 H new ATOM 0 HG2 PRO A 52 5.142 -1.503 -15.253 1.00 4.24 H new ATOM 0 HG3 PRO A 52 3.456 -1.863 -15.569 1.00 4.24 H new ATOM 0 HD2 PRO A 52 4.918 -1.940 -12.987 1.00 32.02 H new ATOM 0 HD3 PRO A 52 3.192 -1.825 -13.270 1.00 32.02 H new ATOM 402 N ASN A 53 6.709 -3.913 -13.146 1.00 2.30 N ATOM 403 CA ASN A 53 8.104 -4.015 -12.785 1.00 20.35 C ATOM 404 C ASN A 53 8.361 -3.939 -11.309 1.00 44.23 C ATOM 405 O ASN A 53 9.359 -3.383 -10.906 1.00 1.24 O ATOM 406 CB ASN A 53 8.938 -2.984 -13.516 1.00 1.52 C ATOM 407 CG ASN A 53 8.878 -3.119 -15.027 1.00 73.34 C ATOM 408 OD1 ASN A 53 8.750 -4.331 -15.496 1.00 15.24 O flip ATOM 409 ND2 ASN A 53 8.956 -2.148 -15.753 1.00 41.13 N flip ATOM 0 H ASN A 53 6.237 -3.084 -12.786 1.00 2.30 H new ATOM 0 HA ASN A 53 8.407 -5.014 -13.098 1.00 20.35 H new ATOM 0 HB2 ASN A 53 8.599 -1.987 -13.234 1.00 1.52 H new ATOM 0 HB3 ASN A 53 9.975 -3.071 -13.192 1.00 1.52 H new ATOM 0 HD21 ASN A 53 9.055 -1.216 -15.350 1.00 41.13 H new ATOM 0 HD22 ASN A 53 8.922 -2.264 -16.766 1.00 41.13 H new ATOM 410 N ASN A 54 7.486 -4.508 -10.490 1.00 62.21 N ATOM 411 CA ASN A 54 7.755 -4.514 -9.016 1.00 52.30 C ATOM 412 C ASN A 54 8.974 -5.306 -8.696 1.00 42.24 C ATOM 413 O ASN A 54 9.526 -5.118 -7.655 1.00 53.03 O ATOM 414 CB ASN A 54 6.579 -5.048 -8.117 1.00 22.11 C ATOM 415 CG ASN A 54 6.166 -6.575 -8.258 1.00 25.42 C ATOM 416 OD1 ASN A 54 5.012 -6.923 -8.068 1.00 13.42 O ATOM 417 ND2 ASN A 54 7.076 -7.476 -8.548 1.00 63.20 N ATOM 0 H ASN A 54 6.617 -4.957 -10.780 1.00 62.21 H new ATOM 0 HA ASN A 54 7.886 -3.459 -8.776 1.00 52.30 H new ATOM 0 HB2 ASN A 54 6.847 -4.870 -7.076 1.00 22.11 H new ATOM 0 HB3 ASN A 54 5.697 -4.443 -8.327 1.00 22.11 H new ATOM 0 HD21 ASN A 54 6.816 -8.460 -8.613 1.00 63.20 H new ATOM 0 HD22 ASN A 54 8.042 -7.192 -8.708 1.00 63.20 H new ATOM 418 N LYS A 55 9.380 -6.160 -9.690 1.00 21.32 N ATOM 419 CA LYS A 55 10.383 -7.234 -9.583 1.00 53.31 C ATOM 420 C LYS A 55 11.246 -7.118 -8.343 1.00 44.43 C ATOM 421 O LYS A 55 12.347 -6.567 -8.353 1.00 21.31 O ATOM 422 CB LYS A 55 11.193 -7.353 -10.869 1.00 2.22 C ATOM 423 CG LYS A 55 12.072 -8.579 -10.906 1.00 1.25 C ATOM 424 CD LYS A 55 12.788 -8.726 -12.225 1.00 20.43 C ATOM 425 CE LYS A 55 13.570 -10.010 -12.225 1.00 52.21 C ATOM 426 NZ LYS A 55 14.242 -10.292 -13.500 1.00 52.34 N ATOM 0 H LYS A 55 8.986 -6.101 -10.629 1.00 21.32 H new ATOM 0 HA LYS A 55 9.841 -8.172 -9.457 1.00 53.31 H new ATOM 0 HB2 LYS A 55 10.511 -7.377 -11.719 1.00 2.22 H new ATOM 0 HB3 LYS A 55 11.814 -6.465 -10.983 1.00 2.22 H new ATOM 0 HG2 LYS A 55 12.805 -8.523 -10.101 1.00 1.25 H new ATOM 0 HG3 LYS A 55 11.464 -9.465 -10.723 1.00 1.25 H new ATOM 0 HD2 LYS A 55 12.069 -8.725 -13.044 1.00 20.43 H new ATOM 0 HD3 LYS A 55 13.456 -7.880 -12.386 1.00 20.43 H new ATOM 0 HE2 LYS A 55 14.317 -9.970 -11.432 1.00 52.21 H new ATOM 0 HE3 LYS A 55 12.898 -10.835 -11.989 1.00 52.21 H new ATOM 0 HZ1 LYS A 55 14.761 -11.190 -13.428 1.00 52.34 H new ATOM 0 HZ2 LYS A 55 13.533 -10.361 -14.258 1.00 52.34 H new ATOM 0 HZ3 LYS A 55 14.908 -9.524 -13.718 1.00 52.34 H new ATOM 427 N GLN A 56 10.685 -7.625 -7.287 1.00 64.20 N ATOM 428 CA GLN A 56 11.180 -7.463 -5.971 1.00 24.20 C ATOM 429 C GLN A 56 11.624 -8.788 -5.476 1.00 50.22 C ATOM 430 O GLN A 56 10.838 -9.724 -5.434 1.00 22.13 O ATOM 431 CB GLN A 56 10.041 -6.857 -5.110 1.00 23.13 C ATOM 432 CG GLN A 56 8.676 -7.563 -5.269 1.00 51.44 C ATOM 433 CD GLN A 56 7.504 -6.781 -4.688 1.00 31.11 C ATOM 434 OE1 GLN A 56 7.500 -5.548 -4.660 1.00 60.31 O ATOM 435 NE2 GLN A 56 6.511 -7.487 -4.200 1.00 72.02 N ATOM 0 H GLN A 56 9.834 -8.185 -7.331 1.00 64.20 H new ATOM 0 HA GLN A 56 12.036 -6.789 -5.926 1.00 24.20 H new ATOM 0 HB2 GLN A 56 10.336 -6.894 -4.061 1.00 23.13 H new ATOM 0 HB3 GLN A 56 9.925 -5.805 -5.371 1.00 23.13 H new ATOM 0 HG2 GLN A 56 8.492 -7.741 -6.328 1.00 51.44 H new ATOM 0 HG3 GLN A 56 8.724 -8.539 -4.785 1.00 51.44 H new ATOM 0 HE21 GLN A 56 6.543 -8.506 -4.238 1.00 72.02 H new ATOM 0 HE22 GLN A 56 5.707 -7.017 -3.783 1.00 72.02 H new ATOM 436 N CYS A 57 12.877 -8.890 -5.133 1.00 12.31 N ATOM 437 CA CYS A 57 13.398 -10.144 -4.732 1.00 42.55 C ATOM 438 C CYS A 57 14.625 -10.056 -3.904 1.00 63.04 C ATOM 439 O CYS A 57 15.588 -9.365 -4.244 1.00 13.10 O ATOM 440 CB CYS A 57 13.664 -11.040 -5.935 1.00 14.41 C ATOM 441 SG CYS A 57 12.503 -12.407 -6.037 1.00 4.24 S ATOM 0 H CYS A 57 13.545 -8.119 -5.126 1.00 12.31 H new ATOM 0 HA CYS A 57 12.622 -10.580 -4.103 1.00 42.55 H new ATOM 0 HB2 CYS A 57 13.604 -10.447 -6.847 1.00 14.41 H new ATOM 0 HB3 CYS A 57 14.679 -11.432 -5.876 1.00 14.41 H new ATOM 442 N ARG A 58 14.565 -10.711 -2.790 1.00 54.12 N ATOM 443 CA ARG A 58 15.720 -10.970 -2.011 1.00 0.00 C ATOM 444 C ARG A 58 15.853 -12.454 -1.922 1.00 32.42 C ATOM 445 O ARG A 58 14.932 -13.139 -1.494 1.00 43.35 O ATOM 446 CB ARG A 58 15.691 -10.315 -0.647 1.00 64.30 C ATOM 447 CG ARG A 58 15.649 -8.808 -0.718 1.00 62.35 C ATOM 448 CD ARG A 58 16.037 -8.183 0.591 1.00 21.54 C ATOM 449 NE ARG A 58 15.134 -8.529 1.690 1.00 53.41 N ATOM 450 CZ ARG A 58 14.496 -7.662 2.486 1.00 35.12 C ATOM 451 NH1 ARG A 58 14.561 -6.343 2.247 1.00 2.45 N ATOM 452 NH2 ARG A 58 13.762 -8.116 3.493 1.00 33.21 N ATOM 0 H ARG A 58 13.701 -11.083 -2.396 1.00 54.12 H new ATOM 0 HA ARG A 58 16.592 -10.527 -2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 58 14.820 -10.672 -0.097 1.00 64.30 H new ATOM 0 HB3 ARG A 58 16.572 -10.622 -0.083 1.00 64.30 H new ATOM 0 HG2 ARG A 58 16.323 -8.461 -1.502 1.00 62.35 H new ATOM 0 HG3 ARG A 58 14.646 -8.484 -0.994 1.00 62.35 H new ATOM 0 HD2 ARG A 58 17.049 -8.496 0.849 1.00 21.54 H new ATOM 0 HD3 ARG A 58 16.059 -7.099 0.476 1.00 21.54 H new ATOM 0 HE ARG A 58 14.976 -9.521 1.865 1.00 53.41 H new ATOM 0 HH11 ARG A 58 15.099 -5.994 1.454 1.00 2.45 H new ATOM 0 HH12 ARG A 58 14.072 -5.689 2.858 1.00 2.45 H new ATOM 0 HH21 ARG A 58 13.686 -9.120 3.657 1.00 33.21 H new ATOM 0 HH22 ARG A 58 13.273 -7.461 4.104 1.00 33.21 H new ATOM 453 N CYS A 59 16.969 -12.939 -2.344 1.00 42.04 N ATOM 454 CA CYS A 59 17.190 -14.335 -2.505 1.00 14.52 C ATOM 455 C CYS A 59 18.181 -14.784 -1.468 1.00 70.41 C ATOM 456 O CYS A 59 19.360 -14.430 -1.517 1.00 54.43 O ATOM 457 CB CYS A 59 17.719 -14.606 -3.913 1.00 24.50 C ATOM 458 SG CYS A 59 16.685 -13.948 -5.281 1.00 32.35 S ATOM 0 H CYS A 59 17.773 -12.362 -2.593 1.00 42.04 H new ATOM 0 HA CYS A 59 16.260 -14.888 -2.376 1.00 14.52 H new ATOM 0 HB2 CYS A 59 18.718 -14.178 -3.997 1.00 24.50 H new ATOM 0 HB3 CYS A 59 17.822 -15.683 -4.043 1.00 24.50 H new ATOM 459 N ILE A 60 17.708 -15.540 -0.540 1.00 12.45 N ATOM 460 CA ILE A 60 18.497 -15.968 0.597 1.00 52.30 C ATOM 461 C ILE A 60 19.275 -17.161 0.194 1.00 41.43 C ATOM 462 O ILE A 60 18.724 -18.021 -0.465 1.00 70.33 O ATOM 463 CB ILE A 60 17.587 -16.418 1.746 1.00 70.22 C ATOM 464 CG1 ILE A 60 16.374 -15.512 1.840 1.00 10.42 C ATOM 465 CG2 ILE A 60 18.359 -16.455 3.064 1.00 60.23 C ATOM 466 CD1 ILE A 60 16.668 -14.062 2.137 1.00 72.01 C ATOM 0 H ILE A 60 16.751 -15.892 -0.535 1.00 12.45 H new ATOM 0 HA ILE A 60 19.129 -15.139 0.914 1.00 52.30 H new ATOM 0 HB ILE A 60 17.238 -17.430 1.541 1.00 70.22 H new ATOM 0 HG12 ILE A 60 15.826 -15.568 0.899 1.00 10.42 H new ATOM 0 HG13 ILE A 60 15.714 -15.897 2.617 1.00 10.42 H new ATOM 0 HG21 ILE A 60 17.695 -16.777 3.866 1.00 60.23 H new ATOM 0 HG22 ILE A 60 19.191 -17.155 2.979 1.00 60.23 H new ATOM 0 HG23 ILE A 60 18.743 -15.460 3.289 1.00 60.23 H new ATOM 0 HD11 ILE A 60 15.733 -13.503 2.183 1.00 72.01 H new ATOM 0 HD12 ILE A 60 17.185 -13.984 3.094 1.00 72.01 H new ATOM 0 HD13 ILE A 60 17.299 -13.650 1.349 1.00 72.01 H new ATOM 467 N ASN A 61 20.554 -17.206 0.552 1.00 60.13 N ATOM 468 CA ASN A 61 21.396 -18.385 0.286 1.00 41.02 C ATOM 469 C ASN A 61 21.476 -18.694 -1.192 1.00 4.14 C ATOM 470 O ASN A 61 21.680 -19.842 -1.577 1.00 31.42 O ATOM 471 CB ASN A 61 20.855 -19.611 1.043 1.00 61.13 C ATOM 472 CG ASN A 61 21.125 -19.573 2.528 1.00 0.11 C ATOM 473 OD1 ASN A 61 22.124 -19.020 2.971 1.00 12.40 O ATOM 474 ND2 ASN A 61 20.240 -20.144 3.307 1.00 11.24 N ATOM 0 H ASN A 61 21.037 -16.444 1.027 1.00 60.13 H new ATOM 0 HA ASN A 61 22.401 -18.153 0.638 1.00 41.02 H new ATOM 0 HB2 ASN A 61 19.780 -19.683 0.880 1.00 61.13 H new ATOM 0 HB3 ASN A 61 21.302 -20.512 0.624 1.00 61.13 H new ATOM 0 HD21 ASN A 61 20.371 -20.137 4.319 1.00 11.24 H new ATOM 0 HD22 ASN A 61 19.420 -20.595 2.902 1.00 11.24 H new ATOM 475 N ALA A 62 21.346 -17.656 -2.018 1.00 22.41 N ATOM 476 CA ALA A 62 21.402 -17.818 -3.448 1.00 2.42 C ATOM 477 C ALA A 62 22.737 -18.446 -3.850 1.00 11.11 C ATOM 478 O ALA A 62 23.788 -18.166 -3.242 1.00 11.43 O ATOM 479 CB ALA A 62 21.195 -16.497 -4.142 1.00 33.04 C ATOM 0 H ALA A 62 21.201 -16.695 -1.708 1.00 22.41 H new ATOM 0 HA ALA A 62 20.598 -18.486 -3.759 1.00 2.42 H new ATOM 0 HB1 ALA A 62 21.241 -16.642 -5.221 1.00 33.04 H new ATOM 0 HB2 ALA A 62 20.220 -16.093 -3.871 1.00 33.04 H new ATOM 0 HB3 ALA A 62 21.974 -15.799 -3.836 1.00 33.04 H new ATOM 480 N ARG A 63 22.684 -19.330 -4.802 1.00 22.12 N ATOM 481 CA ARG A 63 23.833 -20.089 -5.229 1.00 52.04 C ATOM 482 C ARG A 63 24.270 -19.666 -6.602 1.00 51.13 C ATOM 483 O ARG A 63 25.430 -19.815 -6.964 1.00 2.45 O ATOM 484 CB ARG A 63 23.488 -21.573 -5.258 1.00 15.43 C ATOM 485 CG ARG A 63 22.974 -22.160 -3.941 1.00 71.43 C ATOM 486 CD ARG A 63 24.026 -22.173 -2.812 1.00 34.20 C ATOM 487 NE ARG A 63 24.392 -20.825 -2.351 1.00 21.00 N ATOM 488 CZ ARG A 63 25.214 -20.522 -1.350 1.00 32.25 C ATOM 489 NH1 ARG A 63 25.772 -21.490 -0.610 1.00 70.12 N ATOM 490 NH2 ARG A 63 25.459 -19.239 -1.078 1.00 63.21 N ATOM 0 H ARG A 63 21.830 -19.551 -5.315 1.00 22.12 H new ATOM 0 HA ARG A 63 24.644 -19.906 -4.524 1.00 52.04 H new ATOM 0 HB2 ARG A 63 22.733 -21.737 -6.027 1.00 15.43 H new ATOM 0 HB3 ARG A 63 24.376 -22.128 -5.560 1.00 15.43 H new ATOM 0 HG2 ARG A 63 22.108 -21.586 -3.611 1.00 71.43 H new ATOM 0 HG3 ARG A 63 22.632 -23.180 -4.118 1.00 71.43 H new ATOM 0 HD2 ARG A 63 23.639 -22.746 -1.969 1.00 34.20 H new ATOM 0 HD3 ARG A 63 24.921 -22.686 -3.163 1.00 34.20 H new ATOM 0 HE ARG A 63 23.972 -20.041 -2.851 1.00 21.00 H new ATOM 0 HH11 ARG A 63 25.568 -22.469 -0.812 1.00 70.12 H new ATOM 0 HH12 ARG A 63 26.401 -21.248 0.156 1.00 70.12 H new ATOM 0 HH21 ARG A 63 25.018 -18.507 -1.634 1.00 63.21 H new ATOM 0 HH22 ARG A 63 26.087 -18.991 -0.314 1.00 63.21 H new ATOM 491 N THR A 64 23.353 -19.153 -7.363 1.00 53.32 N ATOM 492 CA THR A 64 23.673 -18.750 -8.701 1.00 22.41 C ATOM 493 C THR A 64 23.490 -17.268 -8.882 1.00 63.12 C ATOM 494 O THR A 64 22.931 -16.575 -8.020 1.00 11.14 O ATOM 495 CB THR A 64 22.837 -19.515 -9.779 1.00 44.24 C ATOM 496 OG1 THR A 64 21.443 -19.342 -9.566 1.00 33.40 O ATOM 497 CG2 THR A 64 23.139 -20.985 -9.760 1.00 40.21 C ATOM 0 H THR A 64 22.383 -19.003 -7.085 1.00 53.32 H new ATOM 0 HA THR A 64 24.722 -19.006 -8.849 1.00 22.41 H new ATOM 0 HB THR A 64 23.116 -19.097 -10.746 1.00 44.24 H new ATOM 0 HG1 THR A 64 21.064 -18.809 -10.296 1.00 33.40 H new ATOM 0 HG21 THR A 64 22.542 -21.489 -10.520 1.00 40.21 H new ATOM 0 HG22 THR A 64 24.198 -21.142 -9.967 1.00 40.21 H new ATOM 0 HG23 THR A 64 22.897 -21.394 -8.779 1.00 40.21 H new ATOM 498 N ALA A 65 23.989 -16.792 -9.986 1.00 32.33 N ATOM 499 CA ALA A 65 23.831 -15.421 -10.381 1.00 34.32 C ATOM 500 C ALA A 65 22.490 -15.307 -11.068 1.00 45.04 C ATOM 501 O ALA A 65 21.842 -16.331 -11.299 1.00 60.32 O ATOM 502 CB ALA A 65 24.957 -15.004 -11.317 1.00 60.22 C ATOM 0 H ALA A 65 24.525 -17.353 -10.648 1.00 32.33 H new ATOM 0 HA ALA A 65 23.872 -14.760 -9.515 1.00 34.32 H new ATOM 0 HB1 ALA A 65 24.822 -13.962 -11.607 1.00 60.22 H new ATOM 0 HB2 ALA A 65 25.914 -15.118 -10.808 1.00 60.22 H new ATOM 0 HB3 ALA A 65 24.942 -15.633 -12.207 1.00 60.22 H new ATOM 503 N LYS A 66 22.054 -14.092 -11.371 1.00 73.24 N ATOM 504 CA LYS A 66 20.773 -13.927 -12.027 1.00 12.10 C ATOM 505 C LYS A 66 20.816 -14.620 -13.386 1.00 30.23 C ATOM 506 O LYS A 66 21.807 -14.519 -14.123 1.00 63.03 O ATOM 507 CB LYS A 66 20.407 -12.462 -12.219 1.00 62.14 C ATOM 508 CG LYS A 66 18.916 -12.257 -12.502 1.00 32.23 C ATOM 509 CD LYS A 66 18.659 -11.306 -13.647 1.00 32.44 C ATOM 510 CE LYS A 66 19.268 -11.849 -14.920 1.00 12.34 C ATOM 511 NZ LYS A 66 18.727 -11.197 -16.127 1.00 44.42 N ATOM 0 H LYS A 66 22.558 -13.227 -11.177 1.00 73.24 H new ATOM 0 HA LYS A 66 20.011 -14.374 -11.388 1.00 12.10 H new ATOM 0 HB2 LYS A 66 20.683 -11.903 -11.325 1.00 62.14 H new ATOM 0 HB3 LYS A 66 20.989 -12.052 -13.044 1.00 62.14 H new ATOM 0 HG2 LYS A 66 18.459 -13.220 -12.727 1.00 32.23 H new ATOM 0 HG3 LYS A 66 18.430 -11.876 -11.604 1.00 32.23 H new ATOM 0 HD2 LYS A 66 17.586 -11.165 -13.779 1.00 32.44 H new ATOM 0 HD3 LYS A 66 19.083 -10.328 -13.420 1.00 32.44 H new ATOM 0 HE2 LYS A 66 20.349 -11.711 -14.890 1.00 12.34 H new ATOM 0 HE3 LYS A 66 19.085 -12.922 -14.978 1.00 12.34 H new ATOM 0 HZ1 LYS A 66 19.320 -11.437 -16.947 1.00 44.42 H new ATOM 0 HZ2 LYS A 66 17.755 -11.527 -16.294 1.00 44.42 H new ATOM 0 HZ3 LYS A 66 18.724 -10.166 -15.993 1.00 44.42 H new ATOM 512 N ASP A 67 19.738 -15.227 -13.729 1.00 41.03 N ATOM 513 CA ASP A 67 19.691 -16.099 -14.899 1.00 41.23 C ATOM 514 C ASP A 67 19.122 -15.368 -16.092 1.00 64.15 C ATOM 515 O ASP A 67 18.303 -14.477 -15.944 1.00 33.41 O ATOM 516 CB ASP A 67 18.883 -17.362 -14.616 1.00 44.02 C ATOM 517 CG ASP A 67 18.939 -18.321 -15.774 1.00 12.30 C ATOM 518 OD1 ASP A 67 18.102 -18.233 -16.668 1.00 40.22 O ATOM 519 OD2 ASP A 67 19.852 -19.144 -15.829 1.00 65.53 O ATOM 0 H ASP A 67 18.855 -15.149 -13.225 1.00 41.03 H new ATOM 0 HA ASP A 67 20.714 -16.396 -15.130 1.00 41.23 H new ATOM 0 HB2 ASP A 67 19.268 -17.849 -13.720 1.00 44.02 H new ATOM 0 HB3 ASP A 67 17.846 -17.094 -14.413 1.00 44.02 H new ATOM 520 N ASN A 68 19.610 -15.678 -17.261 1.00 52.30 N ATOM 521 CA ASN A 68 19.151 -15.000 -18.465 1.00 60.11 C ATOM 522 C ASN A 68 18.440 -15.915 -19.440 1.00 14.24 C ATOM 523 O ASN A 68 18.079 -15.502 -20.530 1.00 31.42 O ATOM 524 CB ASN A 68 20.278 -14.289 -19.152 1.00 40.23 C ATOM 525 CG ASN A 68 20.912 -13.206 -18.279 1.00 12.11 C ATOM 526 OD1 ASN A 68 20.422 -12.075 -18.208 1.00 64.23 O ATOM 527 ND2 ASN A 68 22.007 -13.530 -17.620 1.00 61.11 N ATOM 0 H ASN A 68 20.323 -16.391 -17.417 1.00 52.30 H new ATOM 0 HA ASN A 68 18.417 -14.268 -18.127 1.00 60.11 H new ATOM 0 HB2 ASN A 68 21.041 -15.014 -19.435 1.00 40.23 H new ATOM 0 HB3 ASN A 68 19.910 -13.838 -20.073 1.00 40.23 H new ATOM 0 HD21 ASN A 68 22.472 -12.838 -17.032 1.00 61.11 H new ATOM 0 HD22 ASN A 68 22.389 -14.473 -17.698 1.00 61.11 H new ATOM 528 N ARG A 69 18.253 -17.136 -19.067 1.00 65.15 N ATOM 529 CA ARG A 69 17.598 -18.103 -19.930 1.00 30.44 C ATOM 530 C ARG A 69 16.149 -18.102 -19.582 1.00 31.30 C ATOM 531 O ARG A 69 15.270 -18.165 -20.437 1.00 45.03 O ATOM 532 CB ARG A 69 18.134 -19.488 -19.640 1.00 4.33 C ATOM 533 CG ARG A 69 19.608 -19.662 -19.864 1.00 41.40 C ATOM 534 CD ARG A 69 20.050 -20.974 -19.273 1.00 5.41 C ATOM 535 NE ARG A 69 20.003 -20.955 -17.805 1.00 73.35 N ATOM 536 CZ ARG A 69 20.184 -21.991 -16.988 1.00 52.53 C ATOM 537 NH1 ARG A 69 20.363 -23.227 -17.472 1.00 33.45 N ATOM 538 NH2 ARG A 69 20.179 -21.773 -15.683 1.00 11.32 N ATOM 0 H ARG A 69 18.543 -17.506 -18.162 1.00 65.15 H new ATOM 0 HA ARG A 69 17.769 -17.848 -20.976 1.00 30.44 H new ATOM 0 HB2 ARG A 69 17.908 -19.738 -18.603 1.00 4.33 H new ATOM 0 HB3 ARG A 69 17.601 -20.205 -20.264 1.00 4.33 H new ATOM 0 HG2 ARG A 69 19.831 -19.637 -20.931 1.00 41.40 H new ATOM 0 HG3 ARG A 69 20.157 -18.840 -19.405 1.00 41.40 H new ATOM 0 HD2 ARG A 69 19.411 -21.774 -19.647 1.00 5.41 H new ATOM 0 HD3 ARG A 69 21.065 -21.197 -19.601 1.00 5.41 H new ATOM 0 HE ARG A 69 19.812 -20.055 -17.366 1.00 73.35 H new ATOM 0 HH11 ARG A 69 20.362 -23.385 -18.480 1.00 33.45 H new ATOM 0 HH12 ARG A 69 20.500 -24.010 -16.833 1.00 33.45 H new ATOM 0 HH21 ARG A 69 20.039 -20.829 -15.324 1.00 11.32 H new ATOM 0 HH22 ARG A 69 20.315 -22.549 -15.036 1.00 11.32 H new ATOM 539 N ASN A 70 15.936 -18.038 -18.308 1.00 3.33 N ATOM 540 CA ASN A 70 14.615 -18.051 -17.721 1.00 15.43 C ATOM 541 C ASN A 70 13.858 -16.776 -18.050 1.00 72.24 C ATOM 542 O ASN A 70 14.324 -15.679 -17.730 1.00 21.22 O ATOM 543 CB ASN A 70 14.698 -18.223 -16.202 1.00 14.41 C ATOM 544 CG ASN A 70 15.139 -19.603 -15.759 1.00 60.40 C ATOM 545 OD1 ASN A 70 14.854 -20.600 -16.405 1.00 21.52 O ATOM 546 ND2 ASN A 70 15.846 -19.670 -14.656 1.00 25.12 N ATOM 0 H ASN A 70 16.687 -17.973 -17.621 1.00 3.33 H new ATOM 0 HA ASN A 70 14.075 -18.897 -18.146 1.00 15.43 H new ATOM 0 HB2 ASN A 70 15.393 -17.485 -15.801 1.00 14.41 H new ATOM 0 HB3 ASN A 70 13.721 -18.009 -15.769 1.00 14.41 H new ATOM 0 HD21 ASN A 70 16.175 -20.573 -14.315 1.00 25.12 H new ATOM 0 HD22 ASN A 70 16.067 -18.819 -14.139 1.00 25.12 H new ATOM 547 N PRO A 71 12.653 -16.898 -18.662 1.00 43.30 N ATOM 548 CA PRO A 71 11.831 -15.741 -19.066 1.00 3.10 C ATOM 549 C PRO A 71 11.438 -14.860 -17.882 1.00 1.12 C ATOM 550 O PRO A 71 11.296 -13.648 -18.006 1.00 65.11 O ATOM 551 CB PRO A 71 10.583 -16.375 -19.702 1.00 33.44 C ATOM 552 CG PRO A 71 10.578 -17.791 -19.237 1.00 14.11 C ATOM 553 CD PRO A 71 12.013 -18.174 -19.034 1.00 53.32 C ATOM 0 HA PRO A 71 12.376 -15.082 -19.742 1.00 3.10 H new ATOM 0 HB2 PRO A 71 9.677 -15.856 -19.391 1.00 33.44 H new ATOM 0 HB3 PRO A 71 10.625 -16.319 -20.790 1.00 33.44 H new ATOM 0 HG2 PRO A 71 10.014 -17.894 -18.310 1.00 14.11 H new ATOM 0 HG3 PRO A 71 10.103 -18.440 -19.973 1.00 14.11 H new ATOM 0 HD2 PRO A 71 12.123 -18.923 -18.250 1.00 53.32 H new ATOM 0 HD3 PRO A 71 12.450 -18.594 -19.940 1.00 53.32 H new ATOM 554 N THR A 72 11.315 -15.475 -16.732 1.00 11.51 N ATOM 555 CA THR A 72 10.965 -14.795 -15.513 1.00 32.22 C ATOM 556 C THR A 72 12.135 -13.931 -15.037 1.00 11.20 C ATOM 557 O THR A 72 11.972 -12.953 -14.297 1.00 61.11 O ATOM 558 CB THR A 72 10.628 -15.853 -14.455 1.00 64.32 C ATOM 559 OG1 THR A 72 11.642 -16.883 -14.497 1.00 63.13 O ATOM 560 CG2 THR A 72 9.269 -16.481 -14.732 1.00 32.54 C ATOM 0 H THR A 72 11.458 -16.478 -16.616 1.00 11.51 H new ATOM 0 HA THR A 72 10.107 -14.144 -15.680 1.00 32.22 H new ATOM 0 HB THR A 72 10.597 -15.379 -13.474 1.00 64.32 H new ATOM 0 HG1 THR A 72 11.442 -17.567 -13.824 1.00 63.13 H new ATOM 0 HG21 THR A 72 9.051 -17.228 -13.969 1.00 32.54 H new ATOM 0 HG22 THR A 72 8.500 -15.708 -14.713 1.00 32.54 H new ATOM 0 HG23 THR A 72 9.281 -16.957 -15.713 1.00 32.54 H new ATOM 561 N CYS A 73 13.302 -14.275 -15.508 1.00 21.11 N ATOM 562 CA CYS A 73 14.501 -13.626 -15.119 1.00 4.34 C ATOM 563 C CYS A 73 14.946 -12.618 -16.167 1.00 53.52 C ATOM 564 O CYS A 73 16.053 -12.056 -16.061 1.00 63.33 O ATOM 565 CB CYS A 73 15.592 -14.657 -14.881 1.00 45.01 C ATOM 566 SG CYS A 73 15.197 -15.913 -13.623 1.00 1.44 S ATOM 0 H CYS A 73 13.437 -15.027 -16.183 1.00 21.11 H new ATOM 0 HA CYS A 73 14.312 -13.083 -14.193 1.00 4.34 H new ATOM 0 HB2 CYS A 73 15.807 -15.162 -15.823 1.00 45.01 H new ATOM 0 HB3 CYS A 73 16.503 -14.138 -14.582 1.00 45.01 H new ATOM 567 N TRP A 74 14.100 -12.354 -17.167 1.00 2.41 N ATOM 568 CA TRP A 74 14.448 -11.361 -18.165 1.00 13.14 C ATOM 569 C TRP A 74 14.218 -9.965 -17.635 1.00 5.24 C ATOM 570 O TRP A 74 13.122 -9.416 -17.701 1.00 31.45 O ATOM 571 CB TRP A 74 13.753 -11.589 -19.512 1.00 13.10 C ATOM 572 CG TRP A 74 14.219 -12.830 -20.214 1.00 74.21 C ATOM 573 CD1 TRP A 74 15.426 -13.446 -20.063 1.00 42.01 C ATOM 574 CD2 TRP A 74 13.511 -13.583 -21.205 1.00 53.52 C ATOM 575 NE1 TRP A 74 15.501 -14.542 -20.867 1.00 52.02 N ATOM 576 CE2 TRP A 74 14.344 -14.653 -21.585 1.00 1.04 C ATOM 577 CE3 TRP A 74 12.251 -13.465 -21.801 1.00 14.52 C ATOM 578 CZ2 TRP A 74 13.962 -15.597 -22.533 1.00 63.11 C ATOM 579 CZ3 TRP A 74 11.874 -14.402 -22.745 1.00 34.43 C ATOM 580 CH2 TRP A 74 12.726 -15.456 -23.100 1.00 72.11 C ATOM 0 H TRP A 74 13.195 -12.805 -17.299 1.00 2.41 H new ATOM 0 HA TRP A 74 15.513 -11.475 -18.367 1.00 13.14 H new ATOM 0 HB2 TRP A 74 12.677 -11.652 -19.352 1.00 13.10 H new ATOM 0 HB3 TRP A 74 13.930 -10.727 -20.155 1.00 13.10 H new ATOM 0 HD1 TRP A 74 16.211 -13.112 -19.400 1.00 42.01 H new ATOM 0 HE1 TRP A 74 16.295 -15.179 -20.924 1.00 52.02 H new ATOM 0 HE3 TRP A 74 11.586 -12.658 -21.529 1.00 14.52 H new ATOM 0 HZ2 TRP A 74 14.617 -16.410 -22.810 1.00 63.11 H new ATOM 0 HZ3 TRP A 74 10.906 -14.320 -23.217 1.00 34.43 H new ATOM 0 HH2 TRP A 74 12.399 -16.173 -23.838 1.00 72.11 H new ATOM 581 N ALA A 75 15.287 -9.496 -17.034 1.00 74.44 N ATOM 582 CA ALA A 75 15.533 -8.236 -16.409 1.00 45.41 C ATOM 583 C ALA A 75 16.622 -8.590 -15.425 1.00 44.10 C ATOM 584 O ALA A 75 17.768 -8.769 -15.855 1.00 1.24 O ATOM 585 CB ALA A 75 14.322 -7.702 -15.654 1.00 4.12 C ATOM 0 H ALA A 75 16.118 -10.084 -16.969 1.00 74.44 H new ATOM 0 HA ALA A 75 15.783 -7.457 -17.130 1.00 45.41 H new ATOM 0 HB1 ALA A 75 14.570 -6.742 -15.201 1.00 4.12 H new ATOM 0 HB2 ALA A 75 13.490 -7.572 -16.346 1.00 4.12 H new ATOM 0 HB3 ALA A 75 14.038 -8.409 -14.874 1.00 4.12 H new