USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 465 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 33 ASN : amide:sc= -4.93! C(o=-6.4!,f=-14!) USER MOD Set 1.2: A 34 GLN : amide:sc= -1.49 K(o=-6.4,f=-9.1!) USER MOD Single : A 1 LYS N :NH3+ 158:sc= -2.53 (180deg=-3.67!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -144:sc= -0.108 (180deg=-0.76) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.0699 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.0789 K(o=-0.079,f=-7.7!) USER MOD Single : A 24 HIS : no HD1:sc= -0.239 X(o=-0.24,f=-0.057) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 THR OG1 : rot 80:sc= 0.746 USER MOD Single : A 30 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.388) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 89:sc= 1.82 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= -0.132 USER MOD Single : A 55 THR OG1 : rot -113:sc= 0.0499 USER MOD Single : A 57 THR OG1 : rot 45:sc= 0.11 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.731 K(o=-0.73,f=-4!) USER MOD Single : A 63 LYS NZ :NH3+ -158:sc= -0.557 (180deg=-1.52) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.616 7.578 7.839 1.00 0.00 N ATOM 2 CA LYS A 1 -1.682 7.742 6.691 1.00 0.00 C ATOM 3 C LYS A 1 -0.708 6.567 6.663 1.00 0.00 C ATOM 4 O LYS A 1 0.500 6.736 6.583 1.00 0.00 O ATOM 5 CB LYS A 1 -0.912 9.054 6.834 1.00 0.00 C ATOM 6 CG LYS A 1 0.088 8.948 7.985 1.00 0.00 C ATOM 7 CD LYS A 1 -0.296 9.940 9.081 1.00 0.00 C ATOM 8 CE LYS A 1 -1.465 9.379 9.889 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.442 9.957 11.263 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.017 8.503 8.095 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.384 6.929 7.572 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.100 7.187 8.653 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.248 7.765 5.760 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.388 9.281 5.906 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.606 9.875 7.018 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.095 7.933 8.383 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.096 9.157 7.627 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.557 10.124 9.735 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.572 10.898 8.639 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.408 9.618 9.398 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.398 8.292 9.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.238 9.575 11.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.547 9.707 11.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.526 10.992 11.206 1.00 0.00 H new ATOM 25 N GLU A 2 -1.231 5.375 6.720 1.00 0.00 N ATOM 26 CA GLU A 2 -0.364 4.173 6.685 1.00 0.00 C ATOM 27 C GLU A 2 -0.135 3.787 5.232 1.00 0.00 C ATOM 28 O GLU A 2 -0.402 4.553 4.327 1.00 0.00 O ATOM 29 CB GLU A 2 -1.060 3.024 7.419 1.00 0.00 C ATOM 30 CG GLU A 2 -1.033 3.285 8.924 1.00 0.00 C ATOM 31 CD GLU A 2 0.312 2.835 9.492 1.00 0.00 C ATOM 32 OE1 GLU A 2 0.921 1.961 8.896 1.00 0.00 O ATOM 33 OE2 GLU A 2 0.711 3.369 10.513 1.00 0.00 O ATOM 0 H GLU A 2 -2.230 5.184 6.790 1.00 0.00 H new ATOM 0 HA GLU A 2 0.590 4.381 7.170 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.090 2.930 7.075 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.562 2.081 7.194 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.188 4.345 9.123 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.845 2.747 9.412 1.00 0.00 H new ATOM 40 N GLY A 3 0.356 2.614 4.993 1.00 0.00 N ATOM 41 CA GLY A 3 0.594 2.195 3.593 1.00 0.00 C ATOM 42 C GLY A 3 -0.080 0.856 3.334 1.00 0.00 C ATOM 43 O GLY A 3 0.529 -0.062 2.828 1.00 0.00 O ATOM 0 H GLY A 3 0.603 1.926 5.704 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.204 2.947 2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.665 2.116 3.404 1.00 0.00 H new ATOM 47 N TYR A 4 -1.336 0.739 3.660 1.00 0.00 N ATOM 48 CA TYR A 4 -2.051 -0.539 3.412 1.00 0.00 C ATOM 49 C TYR A 4 -2.576 -0.525 1.988 1.00 0.00 C ATOM 50 O TYR A 4 -3.755 -0.352 1.751 1.00 0.00 O ATOM 51 CB TYR A 4 -3.216 -0.679 4.379 1.00 0.00 C ATOM 52 CG TYR A 4 -3.015 -1.906 5.233 1.00 0.00 C ATOM 53 CD1 TYR A 4 -2.483 -3.073 4.669 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.355 -1.877 6.589 1.00 0.00 C ATOM 55 CE1 TYR A 4 -2.289 -4.207 5.464 1.00 0.00 C ATOM 56 CE2 TYR A 4 -3.162 -3.013 7.383 1.00 0.00 C ATOM 57 CZ TYR A 4 -2.627 -4.178 6.820 1.00 0.00 C ATOM 58 OH TYR A 4 -2.433 -5.295 7.603 1.00 0.00 O ATOM 0 H TYR A 4 -1.898 1.475 4.088 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.371 -1.378 3.558 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.289 0.208 5.009 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.153 -0.756 3.828 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -2.223 -3.097 3.621 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.767 -0.978 7.023 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.878 -5.106 5.030 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.426 -2.991 8.430 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.719 -5.105 8.521 1.00 0.00 H new ATOM 68 N LEU A 5 -1.714 -0.695 1.032 1.00 0.00 N ATOM 69 CA LEU A 5 -2.171 -0.676 -0.380 1.00 0.00 C ATOM 70 C LEU A 5 -3.433 -1.524 -0.514 1.00 0.00 C ATOM 71 O LEU A 5 -3.391 -2.733 -0.413 1.00 0.00 O ATOM 72 CB LEU A 5 -1.078 -1.241 -1.293 1.00 0.00 C ATOM 73 CG LEU A 5 0.106 -0.273 -1.344 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.140 -0.784 -2.348 1.00 0.00 C ATOM 75 CD2 LEU A 5 -0.381 1.108 -1.783 1.00 0.00 C ATOM 0 H LEU A 5 -0.714 -0.846 1.166 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.384 0.352 -0.674 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.750 -2.213 -0.924 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.475 -1.398 -2.296 1.00 0.00 H new ATOM 0 HG LEU A 5 0.558 -0.204 -0.355 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.983 -0.095 -2.384 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.490 -1.769 -2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.685 -0.853 -3.336 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.463 1.797 -1.819 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.834 1.037 -2.772 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.120 1.476 -1.071 1.00 0.00 H new ATOM 87 N VAL A 6 -4.553 -0.901 -0.750 1.00 0.00 N ATOM 88 CA VAL A 6 -5.823 -1.673 -0.907 1.00 0.00 C ATOM 89 C VAL A 6 -6.133 -1.789 -2.400 1.00 0.00 C ATOM 90 O VAL A 6 -5.691 -0.980 -3.191 1.00 0.00 O ATOM 91 CB VAL A 6 -6.979 -0.944 -0.210 1.00 0.00 C ATOM 92 CG1 VAL A 6 -7.911 -1.969 0.438 1.00 0.00 C ATOM 93 CG2 VAL A 6 -6.430 -0.004 0.869 1.00 0.00 C ATOM 0 H VAL A 6 -4.647 0.111 -0.842 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.708 -2.660 -0.458 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.530 -0.361 -0.948 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.733 -1.452 0.933 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.310 -2.633 -0.328 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.355 -2.553 1.171 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.257 0.510 1.359 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.874 -0.582 1.607 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.768 0.730 0.410 1.00 0.00 H new ATOM 103 N LYS A 7 -6.879 -2.779 -2.801 1.00 0.00 N ATOM 104 CA LYS A 7 -7.194 -2.918 -4.252 1.00 0.00 C ATOM 105 C LYS A 7 -7.735 -1.589 -4.782 1.00 0.00 C ATOM 106 O LYS A 7 -8.920 -1.321 -4.718 1.00 0.00 O ATOM 107 CB LYS A 7 -8.231 -4.020 -4.459 1.00 0.00 C ATOM 108 CG LYS A 7 -7.558 -5.222 -5.125 1.00 0.00 C ATOM 109 CD LYS A 7 -8.620 -6.226 -5.571 1.00 0.00 C ATOM 110 CE LYS A 7 -8.459 -7.522 -4.776 1.00 0.00 C ATOM 111 NZ LYS A 7 -7.120 -8.114 -5.059 1.00 0.00 N ATOM 0 H LYS A 7 -7.282 -3.493 -2.194 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.287 -3.184 -4.794 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.664 -4.314 -3.503 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -9.049 -3.655 -5.080 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.972 -4.893 -5.983 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.866 -5.695 -4.429 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.616 -5.812 -5.415 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.522 -6.426 -6.638 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.562 -7.322 -3.709 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.245 -8.227 -5.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.195 -9.151 -5.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.780 -7.778 -5.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.450 -7.826 -4.318 1.00 0.00 H new ATOM 125 N LYS A 8 -6.866 -0.755 -5.299 1.00 0.00 N ATOM 126 CA LYS A 8 -7.307 0.569 -5.832 1.00 0.00 C ATOM 127 C LYS A 8 -8.634 0.420 -6.577 1.00 0.00 C ATOM 128 O LYS A 8 -9.549 1.195 -6.384 1.00 0.00 O ATOM 129 CB LYS A 8 -6.247 1.111 -6.791 1.00 0.00 C ATOM 130 CG LYS A 8 -6.003 2.590 -6.492 1.00 0.00 C ATOM 131 CD LYS A 8 -6.091 3.390 -7.790 1.00 0.00 C ATOM 132 CE LYS A 8 -7.455 3.154 -8.442 1.00 0.00 C ATOM 133 NZ LYS A 8 -7.269 2.892 -9.897 1.00 0.00 N ATOM 0 H LYS A 8 -5.865 -0.937 -5.374 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.440 1.260 -5.000 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.320 0.548 -6.682 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.576 0.986 -7.823 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.740 2.954 -5.776 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.022 2.723 -6.035 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.952 4.452 -7.586 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.294 3.089 -8.470 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.955 2.308 -7.970 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.095 4.024 -8.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.195 2.731 -10.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.809 3.712 -10.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.673 2.049 -10.025 1.00 0.00 H new ATOM 147 N SER A 9 -8.743 -0.569 -7.430 1.00 0.00 N ATOM 148 CA SER A 9 -10.013 -0.768 -8.189 1.00 0.00 C ATOM 149 C SER A 9 -11.199 -0.515 -7.262 1.00 0.00 C ATOM 150 O SER A 9 -11.862 0.497 -7.351 1.00 0.00 O ATOM 151 CB SER A 9 -10.073 -2.205 -8.717 1.00 0.00 C ATOM 152 OG SER A 9 -11.432 -2.606 -8.842 1.00 0.00 O ATOM 0 H SER A 9 -8.007 -1.246 -7.632 1.00 0.00 H new ATOM 0 HA SER A 9 -10.051 -0.073 -9.028 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.573 -2.270 -9.683 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.545 -2.876 -8.039 1.00 0.00 H new ATOM 0 HG SER A 9 -11.472 -3.525 -9.181 1.00 0.00 H new ATOM 158 N ASP A 10 -11.458 -1.423 -6.366 1.00 0.00 N ATOM 159 CA ASP A 10 -12.592 -1.245 -5.412 1.00 0.00 C ATOM 160 C ASP A 10 -12.961 -2.602 -4.821 1.00 0.00 C ATOM 161 O ASP A 10 -14.092 -3.039 -4.904 1.00 0.00 O ATOM 162 CB ASP A 10 -13.807 -0.665 -6.140 1.00 0.00 C ATOM 163 CG ASP A 10 -14.002 -1.392 -7.468 1.00 0.00 C ATOM 164 OD1 ASP A 10 -14.158 -2.602 -7.441 1.00 0.00 O ATOM 165 OD2 ASP A 10 -13.993 -0.729 -8.491 1.00 0.00 O ATOM 0 H ASP A 10 -10.930 -2.288 -6.250 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.292 -0.559 -4.620 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.699 -0.770 -5.522 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.664 0.401 -6.315 1.00 0.00 H new ATOM 170 N GLY A 11 -12.015 -3.275 -4.229 1.00 0.00 N ATOM 171 CA GLY A 11 -12.312 -4.609 -3.638 1.00 0.00 C ATOM 172 C GLY A 11 -12.055 -4.578 -2.132 1.00 0.00 C ATOM 173 O GLY A 11 -12.843 -4.059 -1.366 1.00 0.00 O ATOM 0 H GLY A 11 -11.050 -2.960 -4.129 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.349 -4.880 -3.833 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -11.689 -5.371 -4.107 1.00 0.00 H new ATOM 177 N CYS A 12 -10.959 -5.135 -1.703 1.00 0.00 N ATOM 178 CA CYS A 12 -10.644 -5.148 -0.252 1.00 0.00 C ATOM 179 C CYS A 12 -9.129 -5.045 -0.069 1.00 0.00 C ATOM 180 O CYS A 12 -8.409 -4.689 -0.979 1.00 0.00 O ATOM 181 CB CYS A 12 -11.152 -6.457 0.352 1.00 0.00 C ATOM 182 SG CYS A 12 -12.961 -6.435 0.403 1.00 0.00 S ATOM 0 H CYS A 12 -10.265 -5.584 -2.300 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.125 -4.307 0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.804 -7.303 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -10.751 -6.586 1.357 1.00 0.00 H new ATOM 187 N LYS A 13 -8.636 -5.354 1.098 1.00 0.00 N ATOM 188 CA LYS A 13 -7.168 -5.274 1.329 1.00 0.00 C ATOM 189 C LYS A 13 -6.430 -5.910 0.150 1.00 0.00 C ATOM 190 O LYS A 13 -6.930 -6.807 -0.498 1.00 0.00 O ATOM 191 CB LYS A 13 -6.810 -6.031 2.613 1.00 0.00 C ATOM 192 CG LYS A 13 -7.052 -5.132 3.826 1.00 0.00 C ATOM 193 CD LYS A 13 -7.439 -5.995 5.032 1.00 0.00 C ATOM 194 CE LYS A 13 -7.421 -5.141 6.302 1.00 0.00 C ATOM 195 NZ LYS A 13 -6.174 -5.416 7.071 1.00 0.00 N ATOM 0 H LYS A 13 -9.186 -5.658 1.901 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.875 -4.229 1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.412 -6.936 2.693 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.766 -6.344 2.583 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.154 -4.556 4.050 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.844 -4.415 3.609 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.431 -6.422 4.883 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.745 -6.829 5.133 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.475 -4.084 6.042 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.295 -5.363 6.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.163 -4.835 7.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.141 -6.422 7.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.347 -5.182 6.486 1.00 0.00 H new ATOM 209 N TYR A 14 -5.237 -5.458 -0.126 1.00 0.00 N ATOM 210 CA TYR A 14 -4.462 -6.038 -1.251 1.00 0.00 C ATOM 211 C TYR A 14 -3.593 -7.181 -0.709 1.00 0.00 C ATOM 212 O TYR A 14 -3.276 -7.224 0.465 1.00 0.00 O ATOM 213 CB TYR A 14 -3.587 -4.945 -1.861 1.00 0.00 C ATOM 214 CG TYR A 14 -3.229 -5.301 -3.282 1.00 0.00 C ATOM 215 CD1 TYR A 14 -4.097 -4.965 -4.330 1.00 0.00 C ATOM 216 CD2 TYR A 14 -2.027 -5.962 -3.552 1.00 0.00 C ATOM 217 CE1 TYR A 14 -3.759 -5.292 -5.649 1.00 0.00 C ATOM 218 CE2 TYR A 14 -1.690 -6.288 -4.870 1.00 0.00 C ATOM 219 CZ TYR A 14 -2.556 -5.954 -5.919 1.00 0.00 C ATOM 220 OH TYR A 14 -2.221 -6.274 -7.218 1.00 0.00 O ATOM 0 H TYR A 14 -4.767 -4.709 0.383 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.128 -6.429 -2.020 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.114 -3.991 -1.839 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.680 -4.822 -1.269 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.025 -4.455 -4.120 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.359 -6.221 -2.744 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.427 -5.033 -6.458 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.761 -6.798 -5.079 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.353 -6.730 -7.229 1.00 0.00 H new ATOM 230 N ASP A 15 -3.221 -8.116 -1.540 1.00 0.00 N ATOM 231 CA ASP A 15 -2.396 -9.259 -1.050 1.00 0.00 C ATOM 232 C ASP A 15 -0.913 -9.035 -1.382 1.00 0.00 C ATOM 233 O ASP A 15 -0.549 -8.154 -2.135 1.00 0.00 O ATOM 234 CB ASP A 15 -2.909 -10.569 -1.700 1.00 0.00 C ATOM 235 CG ASP A 15 -1.762 -11.572 -1.913 1.00 0.00 C ATOM 236 OD1 ASP A 15 -1.054 -11.431 -2.897 1.00 0.00 O ATOM 237 OD2 ASP A 15 -1.617 -12.461 -1.089 1.00 0.00 O ATOM 0 H ASP A 15 -3.451 -8.139 -2.533 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.488 -9.334 0.034 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.674 -11.017 -1.066 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.380 -10.343 -2.657 1.00 0.00 H new ATOM 242 N CYS A 16 -0.071 -9.853 -0.817 1.00 0.00 N ATOM 243 CA CYS A 16 1.393 -9.750 -1.066 1.00 0.00 C ATOM 244 C CYS A 16 2.051 -11.010 -0.483 1.00 0.00 C ATOM 245 O CYS A 16 1.636 -11.500 0.540 1.00 0.00 O ATOM 246 CB CYS A 16 1.940 -8.447 -0.424 1.00 0.00 C ATOM 247 SG CYS A 16 2.749 -8.756 1.180 1.00 0.00 S ATOM 0 H CYS A 16 -0.341 -10.603 -0.181 1.00 0.00 H new ATOM 0 HA CYS A 16 1.618 -9.695 -2.131 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.652 -7.980 -1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.121 -7.741 -0.286 1.00 0.00 H new ATOM 252 N PHE A 17 3.040 -11.560 -1.133 1.00 0.00 N ATOM 253 CA PHE A 17 3.658 -12.813 -0.595 1.00 0.00 C ATOM 254 C PHE A 17 5.002 -12.527 0.080 1.00 0.00 C ATOM 255 O PHE A 17 5.174 -12.777 1.258 1.00 0.00 O ATOM 256 CB PHE A 17 3.869 -13.811 -1.735 1.00 0.00 C ATOM 257 CG PHE A 17 4.303 -15.137 -1.158 1.00 0.00 C ATOM 258 CD1 PHE A 17 3.460 -15.827 -0.280 1.00 0.00 C ATOM 259 CD2 PHE A 17 5.553 -15.674 -1.495 1.00 0.00 C ATOM 260 CE1 PHE A 17 3.862 -17.054 0.260 1.00 0.00 C ATOM 261 CE2 PHE A 17 5.956 -16.900 -0.954 1.00 0.00 C ATOM 262 CZ PHE A 17 5.110 -17.590 -0.077 1.00 0.00 C ATOM 0 H PHE A 17 3.444 -11.206 -2.000 1.00 0.00 H new ATOM 0 HA PHE A 17 2.981 -13.230 0.150 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.947 -13.932 -2.304 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.624 -13.437 -2.427 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.498 -15.412 -0.019 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.205 -15.142 -2.172 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.210 -17.587 0.936 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.919 -17.314 -1.213 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.421 -18.537 0.340 1.00 0.00 H new ATOM 272 N TRP A 18 5.962 -12.031 -0.647 1.00 0.00 N ATOM 273 CA TRP A 18 7.284 -11.763 -0.037 1.00 0.00 C ATOM 274 C TRP A 18 7.106 -10.926 1.231 1.00 0.00 C ATOM 275 O TRP A 18 6.974 -9.720 1.180 1.00 0.00 O ATOM 276 CB TRP A 18 8.146 -11.013 -1.039 1.00 0.00 C ATOM 277 CG TRP A 18 9.588 -11.190 -0.699 1.00 0.00 C ATOM 278 CD1 TRP A 18 10.496 -10.200 -0.702 1.00 0.00 C ATOM 279 CD2 TRP A 18 10.304 -12.406 -0.317 1.00 0.00 C ATOM 280 NE1 TRP A 18 11.728 -10.716 -0.337 1.00 0.00 N ATOM 281 CE2 TRP A 18 11.660 -12.074 -0.091 1.00 0.00 C ATOM 282 CE3 TRP A 18 9.914 -13.751 -0.144 1.00 0.00 C ATOM 283 CZ2 TRP A 18 12.596 -13.032 0.293 1.00 0.00 C ATOM 284 CZ3 TRP A 18 10.859 -14.722 0.242 1.00 0.00 C ATOM 285 CH2 TRP A 18 12.196 -14.360 0.460 1.00 0.00 C ATOM 0 H TRP A 18 5.885 -11.801 -1.638 1.00 0.00 H new ATOM 0 HA TRP A 18 7.768 -12.703 0.228 1.00 0.00 H new ATOM 0 HB2 TRP A 18 7.953 -11.382 -2.046 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.889 -9.954 -1.032 1.00 0.00 H new ATOM 0 HD1 TRP A 18 10.297 -9.168 -0.949 1.00 0.00 H new ATOM 0 HE1 TRP A 18 12.581 -10.162 -0.259 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.886 -14.038 -0.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 13.625 -12.750 0.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 10.552 -15.750 0.371 1.00 0.00 H new ATOM 0 HH2 TRP A 18 12.916 -15.108 0.757 1.00 0.00 H new ATOM 296 N LEU A 19 7.102 -11.566 2.370 1.00 0.00 N ATOM 297 CA LEU A 19 6.934 -10.821 3.650 1.00 0.00 C ATOM 298 C LEU A 19 8.250 -10.135 4.020 1.00 0.00 C ATOM 299 O LEU A 19 9.302 -10.743 4.001 1.00 0.00 O ATOM 300 CB LEU A 19 6.555 -11.801 4.765 1.00 0.00 C ATOM 301 CG LEU A 19 5.196 -12.440 4.469 1.00 0.00 C ATOM 302 CD1 LEU A 19 5.102 -13.784 5.197 1.00 0.00 C ATOM 303 CD2 LEU A 19 4.082 -11.514 4.963 1.00 0.00 C ATOM 0 H LEU A 19 7.208 -12.576 2.468 1.00 0.00 H new ATOM 0 HA LEU A 19 6.149 -10.074 3.530 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.317 -12.575 4.853 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.519 -11.279 5.721 1.00 0.00 H new ATOM 0 HG LEU A 19 5.089 -12.597 3.396 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.136 -14.243 4.989 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.899 -14.442 4.850 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.205 -13.624 6.270 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.113 -11.967 4.753 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.186 -11.360 6.037 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.153 -10.554 4.451 1.00 0.00 H new ATOM 315 N GLY A 20 8.205 -8.879 4.372 1.00 0.00 N ATOM 316 CA GLY A 20 9.459 -8.172 4.756 1.00 0.00 C ATOM 317 C GLY A 20 9.814 -7.121 3.704 1.00 0.00 C ATOM 318 O GLY A 20 9.232 -6.054 3.654 1.00 0.00 O ATOM 0 H GLY A 20 7.357 -8.314 4.410 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.334 -7.696 5.729 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.274 -8.889 4.854 1.00 0.00 H new ATOM 322 N LYS A 21 10.778 -7.407 2.872 1.00 0.00 N ATOM 323 CA LYS A 21 11.186 -6.417 1.834 1.00 0.00 C ATOM 324 C LYS A 21 10.557 -6.774 0.483 1.00 0.00 C ATOM 325 O LYS A 21 11.184 -7.388 -0.357 1.00 0.00 O ATOM 326 CB LYS A 21 12.711 -6.430 1.701 1.00 0.00 C ATOM 327 CG LYS A 21 13.183 -7.860 1.430 1.00 0.00 C ATOM 328 CD LYS A 21 14.289 -7.841 0.372 1.00 0.00 C ATOM 329 CE LYS A 21 15.172 -9.079 0.533 1.00 0.00 C ATOM 330 NZ LYS A 21 16.557 -8.657 0.884 1.00 0.00 N ATOM 0 H LYS A 21 11.301 -8.283 2.866 1.00 0.00 H new ATOM 0 HA LYS A 21 10.844 -5.426 2.132 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.022 -5.772 0.890 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.170 -6.050 2.614 1.00 0.00 H new ATOM 0 HG2 LYS A 21 13.553 -8.313 2.350 1.00 0.00 H new ATOM 0 HG3 LYS A 21 12.348 -8.471 1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.851 -7.821 -0.626 1.00 0.00 H new ATOM 0 HD3 LYS A 21 14.890 -6.937 0.475 1.00 0.00 H new ATOM 0 HE2 LYS A 21 14.769 -9.728 1.311 1.00 0.00 H new ATOM 0 HE3 LYS A 21 15.179 -9.657 -0.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 17.159 -9.498 0.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 16.939 -8.055 0.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 16.542 -8.123 1.777 1.00 0.00 H new ATOM 344 N ASN A 22 9.328 -6.382 0.260 1.00 0.00 N ATOM 345 CA ASN A 22 8.673 -6.690 -1.047 1.00 0.00 C ATOM 346 C ASN A 22 9.272 -5.780 -2.126 1.00 0.00 C ATOM 347 O ASN A 22 9.584 -4.633 -1.878 1.00 0.00 O ATOM 348 CB ASN A 22 7.162 -6.439 -0.939 1.00 0.00 C ATOM 349 CG ASN A 22 6.439 -7.186 -2.060 1.00 0.00 C ATOM 350 OD1 ASN A 22 6.825 -7.104 -3.208 1.00 0.00 O ATOM 351 ND2 ASN A 22 5.393 -7.913 -1.771 1.00 0.00 N ATOM 0 H ASN A 22 8.752 -5.864 0.924 1.00 0.00 H new ATOM 0 HA ASN A 22 8.841 -7.735 -1.309 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.795 -6.774 0.031 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.954 -5.371 -1.006 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.899 -8.413 -2.510 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.070 -7.981 -0.806 1.00 0.00 H new ATOM 358 N GLU A 23 9.452 -6.283 -3.319 1.00 0.00 N ATOM 359 CA GLU A 23 10.050 -5.439 -4.396 1.00 0.00 C ATOM 360 C GLU A 23 9.042 -4.390 -4.874 1.00 0.00 C ATOM 361 O GLU A 23 9.414 -3.318 -5.304 1.00 0.00 O ATOM 362 CB GLU A 23 10.457 -6.317 -5.580 1.00 0.00 C ATOM 363 CG GLU A 23 11.420 -5.534 -6.479 1.00 0.00 C ATOM 364 CD GLU A 23 12.436 -6.488 -7.103 1.00 0.00 C ATOM 365 OE1 GLU A 23 12.900 -7.371 -6.403 1.00 0.00 O ATOM 366 OE2 GLU A 23 12.738 -6.316 -8.273 1.00 0.00 O ATOM 0 H GLU A 23 9.213 -7.236 -3.594 1.00 0.00 H new ATOM 0 HA GLU A 23 10.928 -4.936 -3.991 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.934 -7.230 -5.224 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.575 -6.617 -6.146 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.863 -5.018 -7.261 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.935 -4.769 -5.897 1.00 0.00 H new ATOM 373 N HIS A 24 7.774 -4.685 -4.817 1.00 0.00 N ATOM 374 CA HIS A 24 6.768 -3.690 -5.286 1.00 0.00 C ATOM 375 C HIS A 24 6.338 -2.788 -4.127 1.00 0.00 C ATOM 376 O HIS A 24 6.267 -1.583 -4.264 1.00 0.00 O ATOM 377 CB HIS A 24 5.551 -4.421 -5.850 1.00 0.00 C ATOM 378 CG HIS A 24 5.146 -3.778 -7.148 1.00 0.00 C ATOM 379 ND1 HIS A 24 4.630 -4.509 -8.208 1.00 0.00 N ATOM 380 CD2 HIS A 24 5.178 -2.474 -7.572 1.00 0.00 C ATOM 381 CE1 HIS A 24 4.375 -3.644 -9.209 1.00 0.00 C ATOM 382 NE2 HIS A 24 4.691 -2.390 -8.872 1.00 0.00 N ATOM 0 H HIS A 24 7.392 -5.564 -4.469 1.00 0.00 H new ATOM 0 HA HIS A 24 7.215 -3.073 -6.065 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.786 -5.473 -6.009 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.726 -4.382 -5.138 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.529 -1.638 -6.985 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.965 -3.929 -10.167 1.00 0.00 H new ATOM 0 HE2 HIS A 24 4.596 -1.552 -9.445 1.00 0.00 H new ATOM 390 N CYS A 25 6.045 -3.350 -2.988 1.00 0.00 N ATOM 391 CA CYS A 25 5.620 -2.501 -1.842 1.00 0.00 C ATOM 392 C CYS A 25 6.613 -1.346 -1.670 1.00 0.00 C ATOM 393 O CYS A 25 6.232 -0.222 -1.420 1.00 0.00 O ATOM 394 CB CYS A 25 5.590 -3.331 -0.556 1.00 0.00 C ATOM 395 SG CYS A 25 4.498 -4.768 -0.763 1.00 0.00 S ATOM 0 H CYS A 25 6.081 -4.352 -2.802 1.00 0.00 H new ATOM 0 HA CYS A 25 4.623 -2.109 -2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.597 -3.664 -0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.241 -2.717 0.274 1.00 0.00 H new ATOM 400 N ASN A 26 7.887 -1.616 -1.798 1.00 0.00 N ATOM 401 CA ASN A 26 8.902 -0.532 -1.632 1.00 0.00 C ATOM 402 C ASN A 26 9.055 0.246 -2.940 1.00 0.00 C ATOM 403 O ASN A 26 9.453 1.394 -2.946 1.00 0.00 O ATOM 404 CB ASN A 26 10.252 -1.148 -1.257 1.00 0.00 C ATOM 405 CG ASN A 26 10.772 -0.496 0.026 1.00 0.00 C ATOM 406 OD1 ASN A 26 10.749 -1.099 1.080 1.00 0.00 O ATOM 407 ND2 ASN A 26 11.246 0.721 -0.018 1.00 0.00 N ATOM 0 H ASN A 26 8.268 -2.538 -2.010 1.00 0.00 H new ATOM 0 HA ASN A 26 8.571 0.145 -0.844 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.146 -2.223 -1.114 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.967 -1.003 -2.067 1.00 0.00 H new ATOM 0 HD21 ASN A 26 11.596 1.163 0.832 1.00 0.00 H new ATOM 0 HD22 ASN A 26 11.266 1.229 -0.902 1.00 0.00 H new ATOM 414 N THR A 27 8.750 -0.365 -4.049 1.00 0.00 N ATOM 415 CA THR A 27 8.890 0.346 -5.351 1.00 0.00 C ATOM 416 C THR A 27 7.740 1.342 -5.525 1.00 0.00 C ATOM 417 O THR A 27 7.934 2.540 -5.495 1.00 0.00 O ATOM 418 CB THR A 27 8.865 -0.672 -6.494 1.00 0.00 C ATOM 419 OG1 THR A 27 10.074 -1.423 -6.484 1.00 0.00 O ATOM 420 CG2 THR A 27 8.733 0.060 -7.828 1.00 0.00 C ATOM 0 H THR A 27 8.410 -1.325 -4.112 1.00 0.00 H new ATOM 0 HA THR A 27 9.837 0.886 -5.366 1.00 0.00 H new ATOM 0 HB THR A 27 8.016 -1.343 -6.364 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.016 -2.127 -5.805 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.715 -0.666 -8.641 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.808 0.637 -7.836 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.581 0.732 -7.960 1.00 0.00 H new ATOM 428 N GLU A 28 6.544 0.856 -5.714 1.00 0.00 N ATOM 429 CA GLU A 28 5.381 1.774 -5.896 1.00 0.00 C ATOM 430 C GLU A 28 5.404 2.871 -4.824 1.00 0.00 C ATOM 431 O GLU A 28 5.028 4.000 -5.074 1.00 0.00 O ATOM 432 CB GLU A 28 4.078 0.979 -5.781 1.00 0.00 C ATOM 433 CG GLU A 28 2.886 1.935 -5.888 1.00 0.00 C ATOM 434 CD GLU A 28 2.233 1.790 -7.264 1.00 0.00 C ATOM 435 OE1 GLU A 28 2.453 0.773 -7.900 1.00 0.00 O ATOM 436 OE2 GLU A 28 1.523 2.700 -7.659 1.00 0.00 O ATOM 0 H GLU A 28 6.320 -0.139 -5.751 1.00 0.00 H new ATOM 0 HA GLU A 28 5.444 2.235 -6.882 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.027 0.228 -6.569 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.047 0.447 -4.830 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.160 1.716 -5.105 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.217 2.963 -5.738 1.00 0.00 H new ATOM 443 N CYS A 29 5.831 2.552 -3.633 1.00 0.00 N ATOM 444 CA CYS A 29 5.860 3.582 -2.552 1.00 0.00 C ATOM 445 C CYS A 29 7.001 4.574 -2.798 1.00 0.00 C ATOM 446 O CYS A 29 6.870 5.756 -2.543 1.00 0.00 O ATOM 447 CB CYS A 29 6.071 2.897 -1.204 1.00 0.00 C ATOM 448 SG CYS A 29 4.676 3.265 -0.119 1.00 0.00 S ATOM 0 H CYS A 29 6.161 1.626 -3.361 1.00 0.00 H new ATOM 0 HA CYS A 29 4.912 4.121 -2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.164 1.820 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.000 3.242 -0.750 1.00 0.00 H new ATOM 453 N LYS A 30 8.119 4.109 -3.283 1.00 0.00 N ATOM 454 CA LYS A 30 9.260 5.035 -3.531 1.00 0.00 C ATOM 455 C LYS A 30 8.871 6.059 -4.597 1.00 0.00 C ATOM 456 O LYS A 30 9.541 7.054 -4.788 1.00 0.00 O ATOM 457 CB LYS A 30 10.469 4.235 -4.016 1.00 0.00 C ATOM 458 CG LYS A 30 11.684 5.157 -4.118 1.00 0.00 C ATOM 459 CD LYS A 30 11.864 5.912 -2.799 1.00 0.00 C ATOM 460 CE LYS A 30 13.319 6.363 -2.667 1.00 0.00 C ATOM 461 NZ LYS A 30 13.713 7.122 -3.885 1.00 0.00 N ATOM 0 H LYS A 30 8.292 3.132 -3.518 1.00 0.00 H new ATOM 0 HA LYS A 30 9.510 5.553 -2.605 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.677 3.417 -3.327 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.256 3.787 -4.987 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.578 4.575 -4.341 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.551 5.863 -4.938 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.200 6.776 -2.768 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.593 5.271 -1.960 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.439 6.987 -1.781 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.969 5.498 -2.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.547 7.707 -3.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.941 6.456 -4.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.927 7.734 -4.182 1.00 0.00 H new ATOM 475 N ALA A 31 7.795 5.823 -5.293 1.00 0.00 N ATOM 476 CA ALA A 31 7.367 6.785 -6.346 1.00 0.00 C ATOM 477 C ALA A 31 7.073 8.141 -5.705 1.00 0.00 C ATOM 478 O ALA A 31 6.712 8.227 -4.549 1.00 0.00 O ATOM 479 CB ALA A 31 6.107 6.261 -7.033 1.00 0.00 C ATOM 0 H ALA A 31 7.194 5.007 -5.179 1.00 0.00 H new ATOM 0 HA ALA A 31 8.162 6.896 -7.083 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.793 6.965 -7.804 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.317 5.293 -7.489 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.311 6.150 -6.297 1.00 0.00 H new ATOM 485 N LYS A 32 7.226 9.202 -6.448 1.00 0.00 N ATOM 486 CA LYS A 32 6.955 10.551 -5.883 1.00 0.00 C ATOM 487 C LYS A 32 5.458 10.699 -5.611 1.00 0.00 C ATOM 488 O LYS A 32 5.017 11.661 -5.015 1.00 0.00 O ATOM 489 CB LYS A 32 7.406 11.619 -6.882 1.00 0.00 C ATOM 490 CG LYS A 32 6.482 11.600 -8.101 1.00 0.00 C ATOM 491 CD LYS A 32 7.175 12.285 -9.282 1.00 0.00 C ATOM 492 CE LYS A 32 6.319 12.125 -10.540 1.00 0.00 C ATOM 493 NZ LYS A 32 7.188 11.724 -11.684 1.00 0.00 N ATOM 0 H LYS A 32 7.527 9.192 -7.422 1.00 0.00 H new ATOM 0 HA LYS A 32 7.504 10.674 -4.949 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.386 12.603 -6.413 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.435 11.433 -7.189 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.228 10.572 -8.362 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.547 12.110 -7.869 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.327 13.342 -9.065 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.161 11.848 -9.442 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.547 11.373 -10.375 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.809 13.061 -10.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.607 11.615 -12.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.909 12.456 -11.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.655 10.821 -11.465 1.00 0.00 H new ATOM 507 N ASN A 33 4.671 9.749 -6.037 1.00 0.00 N ATOM 508 CA ASN A 33 3.202 9.830 -5.797 1.00 0.00 C ATOM 509 C ASN A 33 2.911 9.509 -4.331 1.00 0.00 C ATOM 510 O ASN A 33 1.881 9.867 -3.798 1.00 0.00 O ATOM 511 CB ASN A 33 2.479 8.817 -6.692 1.00 0.00 C ATOM 512 CG ASN A 33 2.774 7.397 -6.197 1.00 0.00 C ATOM 513 OD1 ASN A 33 3.828 7.138 -5.654 1.00 0.00 O ATOM 514 ND2 ASN A 33 1.880 6.461 -6.365 1.00 0.00 N ATOM 0 H ASN A 33 4.982 8.919 -6.542 1.00 0.00 H new ATOM 0 HA ASN A 33 2.851 10.835 -6.030 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.405 9.003 -6.677 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.807 8.929 -7.725 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.067 5.513 -6.040 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.994 6.678 -6.821 1.00 0.00 H new ATOM 521 N GLN A 34 3.814 8.831 -3.676 1.00 0.00 N ATOM 522 CA GLN A 34 3.591 8.481 -2.246 1.00 0.00 C ATOM 523 C GLN A 34 4.518 9.316 -1.363 1.00 0.00 C ATOM 524 O GLN A 34 4.074 10.083 -0.533 1.00 0.00 O ATOM 525 CB GLN A 34 3.893 6.998 -2.040 1.00 0.00 C ATOM 526 CG GLN A 34 2.595 6.250 -1.735 1.00 0.00 C ATOM 527 CD GLN A 34 2.470 5.046 -2.672 1.00 0.00 C ATOM 528 OE1 GLN A 34 3.016 5.046 -3.757 1.00 0.00 O ATOM 529 NE2 GLN A 34 1.767 4.013 -2.295 1.00 0.00 N ATOM 0 H GLN A 34 4.696 8.505 -4.070 1.00 0.00 H new ATOM 0 HA GLN A 34 2.555 8.687 -1.977 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.362 6.584 -2.933 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.600 6.871 -1.220 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.589 5.919 -0.697 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.741 6.915 -1.863 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.309 4.013 -1.384 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.676 3.206 -2.912 1.00 0.00 H new ATOM 538 N GLY A 35 5.804 9.174 -1.533 1.00 0.00 N ATOM 539 CA GLY A 35 6.756 9.963 -0.702 1.00 0.00 C ATOM 540 C GLY A 35 7.262 9.106 0.458 1.00 0.00 C ATOM 541 O GLY A 35 8.172 9.482 1.169 1.00 0.00 O ATOM 0 H GLY A 35 6.236 8.546 -2.211 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.595 10.298 -1.312 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.264 10.857 -0.319 1.00 0.00 H new ATOM 545 N GLY A 36 6.682 7.953 0.656 1.00 0.00 N ATOM 546 CA GLY A 36 7.135 7.074 1.771 1.00 0.00 C ATOM 547 C GLY A 36 8.437 6.380 1.370 1.00 0.00 C ATOM 548 O GLY A 36 8.658 6.079 0.214 1.00 0.00 O ATOM 0 H GLY A 36 5.915 7.583 0.095 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.287 7.663 2.675 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.369 6.332 1.999 1.00 0.00 H new ATOM 552 N SER A 37 9.302 6.130 2.312 1.00 0.00 N ATOM 553 CA SER A 37 10.592 5.466 1.979 1.00 0.00 C ATOM 554 C SER A 37 10.697 4.125 2.715 1.00 0.00 C ATOM 555 O SER A 37 11.225 3.162 2.193 1.00 0.00 O ATOM 556 CB SER A 37 11.747 6.371 2.402 1.00 0.00 C ATOM 557 OG SER A 37 11.602 6.703 3.779 1.00 0.00 O ATOM 0 H SER A 37 9.172 6.357 3.298 1.00 0.00 H new ATOM 0 HA SER A 37 10.638 5.286 0.905 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.699 5.867 2.235 1.00 0.00 H new ATOM 0 HB3 SER A 37 11.755 7.277 1.796 1.00 0.00 H new ATOM 0 HG SER A 37 12.342 7.283 4.055 1.00 0.00 H new ATOM 563 N TYR A 38 10.207 4.052 3.924 1.00 0.00 N ATOM 564 CA TYR A 38 10.294 2.771 4.680 1.00 0.00 C ATOM 565 C TYR A 38 8.931 2.072 4.679 1.00 0.00 C ATOM 566 O TYR A 38 7.895 2.697 4.521 1.00 0.00 O ATOM 567 CB TYR A 38 10.724 3.054 6.123 1.00 0.00 C ATOM 568 CG TYR A 38 12.181 2.683 6.292 1.00 0.00 C ATOM 569 CD1 TYR A 38 12.594 1.357 6.103 1.00 0.00 C ATOM 570 CD2 TYR A 38 13.119 3.665 6.637 1.00 0.00 C ATOM 571 CE1 TYR A 38 13.943 1.015 6.259 1.00 0.00 C ATOM 572 CE2 TYR A 38 14.469 3.322 6.792 1.00 0.00 C ATOM 573 CZ TYR A 38 14.881 1.996 6.603 1.00 0.00 C ATOM 574 OH TYR A 38 16.210 1.658 6.754 1.00 0.00 O ATOM 0 H TYR A 38 9.753 4.820 4.418 1.00 0.00 H new ATOM 0 HA TYR A 38 11.029 2.123 4.202 1.00 0.00 H new ATOM 0 HB2 TYR A 38 10.575 4.108 6.359 1.00 0.00 H new ATOM 0 HB3 TYR A 38 10.108 2.482 6.817 1.00 0.00 H new ATOM 0 HD1 TYR A 38 11.872 0.599 5.837 1.00 0.00 H new ATOM 0 HD2 TYR A 38 12.802 4.687 6.784 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.260 -0.007 6.114 1.00 0.00 H new ATOM 0 HE2 TYR A 38 15.192 4.080 7.057 1.00 0.00 H new ATOM 0 HH TYR A 38 16.726 2.457 6.992 1.00 0.00 H new ATOM 584 N GLY A 39 8.926 0.776 4.852 1.00 0.00 N ATOM 585 CA GLY A 39 7.642 0.021 4.861 1.00 0.00 C ATOM 586 C GLY A 39 7.939 -1.479 4.853 1.00 0.00 C ATOM 587 O GLY A 39 9.054 -1.901 5.083 1.00 0.00 O ATOM 0 H GLY A 39 9.761 0.207 4.988 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.059 0.283 5.744 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.043 0.290 3.991 1.00 0.00 H new ATOM 591 N TYR A 40 6.951 -2.289 4.590 1.00 0.00 N ATOM 592 CA TYR A 40 7.181 -3.760 4.567 1.00 0.00 C ATOM 593 C TYR A 40 5.907 -4.470 4.151 1.00 0.00 C ATOM 594 O TYR A 40 4.949 -3.862 3.728 1.00 0.00 O ATOM 595 CB TYR A 40 7.565 -4.244 5.962 1.00 0.00 C ATOM 596 CG TYR A 40 6.489 -3.842 6.947 1.00 0.00 C ATOM 597 CD1 TYR A 40 6.509 -2.566 7.521 1.00 0.00 C ATOM 598 CD2 TYR A 40 5.472 -4.747 7.286 1.00 0.00 C ATOM 599 CE1 TYR A 40 5.513 -2.191 8.432 1.00 0.00 C ATOM 600 CE2 TYR A 40 4.477 -4.372 8.199 1.00 0.00 C ATOM 601 CZ TYR A 40 4.498 -3.095 8.772 1.00 0.00 C ATOM 602 OH TYR A 40 3.517 -2.725 9.670 1.00 0.00 O ATOM 0 H TYR A 40 5.995 -1.996 4.390 1.00 0.00 H new ATOM 0 HA TYR A 40 7.982 -3.978 3.860 1.00 0.00 H new ATOM 0 HB2 TYR A 40 7.688 -5.327 5.962 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.522 -3.815 6.257 1.00 0.00 H new ATOM 0 HD1 TYR A 40 7.293 -1.870 7.262 1.00 0.00 H new ATOM 0 HD2 TYR A 40 5.456 -5.732 6.844 1.00 0.00 H new ATOM 0 HE1 TYR A 40 5.528 -1.205 8.872 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.694 -5.068 8.460 1.00 0.00 H new ATOM 0 HH TYR A 40 2.778 -2.297 9.189 1.00 0.00 H new ATOM 612 N CYS A 41 5.885 -5.758 4.296 1.00 0.00 N ATOM 613 CA CYS A 41 4.669 -6.528 3.941 1.00 0.00 C ATOM 614 C CYS A 41 4.180 -7.235 5.198 1.00 0.00 C ATOM 615 O CYS A 41 4.919 -7.948 5.847 1.00 0.00 O ATOM 616 CB CYS A 41 5.000 -7.557 2.857 1.00 0.00 C ATOM 617 SG CYS A 41 4.020 -7.197 1.375 1.00 0.00 S ATOM 0 H CYS A 41 6.663 -6.316 4.648 1.00 0.00 H new ATOM 0 HA CYS A 41 3.897 -5.862 3.556 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.064 -7.525 2.621 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.783 -8.563 3.215 1.00 0.00 H new ATOM 622 N TYR A 42 2.948 -7.043 5.559 1.00 0.00 N ATOM 623 CA TYR A 42 2.429 -7.701 6.784 1.00 0.00 C ATOM 624 C TYR A 42 1.824 -9.036 6.408 1.00 0.00 C ATOM 625 O TYR A 42 2.105 -9.560 5.351 1.00 0.00 O ATOM 626 CB TYR A 42 1.379 -6.818 7.429 1.00 0.00 C ATOM 627 CG TYR A 42 1.633 -6.735 8.916 1.00 0.00 C ATOM 628 CD1 TYR A 42 2.179 -7.832 9.598 1.00 0.00 C ATOM 629 CD2 TYR A 42 1.322 -5.564 9.612 1.00 0.00 C ATOM 630 CE1 TYR A 42 2.414 -7.752 10.977 1.00 0.00 C ATOM 631 CE2 TYR A 42 1.557 -5.483 10.990 1.00 0.00 C ATOM 632 CZ TYR A 42 2.102 -6.576 11.672 1.00 0.00 C ATOM 633 OH TYR A 42 2.334 -6.496 13.031 1.00 0.00 O ATOM 0 H TYR A 42 2.277 -6.459 5.060 1.00 0.00 H new ATOM 0 HA TYR A 42 3.242 -7.858 7.493 1.00 0.00 H new ATOM 0 HB2 TYR A 42 1.407 -5.821 6.989 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.384 -7.222 7.241 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.418 -8.738 9.061 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.900 -4.720 9.086 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.835 -8.596 11.504 1.00 0.00 H new ATOM 0 HE2 TYR A 42 1.317 -4.577 11.526 1.00 0.00 H new ATOM 0 HH TYR A 42 2.063 -5.613 13.358 1.00 0.00 H new ATOM 643 N ALA A 43 1.001 -9.588 7.275 1.00 0.00 N ATOM 644 CA ALA A 43 0.346 -10.922 7.002 1.00 0.00 C ATOM 645 C ALA A 43 0.369 -11.229 5.515 1.00 0.00 C ATOM 646 O ALA A 43 0.850 -12.254 5.097 1.00 0.00 O ATOM 647 CB ALA A 43 -1.104 -10.885 7.493 1.00 0.00 C ATOM 0 H ALA A 43 0.750 -9.169 8.171 1.00 0.00 H new ATOM 0 HA ALA A 43 0.896 -11.701 7.530 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.579 -11.846 7.297 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.120 -10.684 8.564 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.646 -10.099 6.968 1.00 0.00 H new ATOM 653 N PHE A 44 -0.122 -10.326 4.726 1.00 0.00 N ATOM 654 CA PHE A 44 -0.122 -10.522 3.240 1.00 0.00 C ATOM 655 C PHE A 44 -0.535 -9.213 2.544 1.00 0.00 C ATOM 656 O PHE A 44 -1.523 -9.172 1.843 1.00 0.00 O ATOM 657 CB PHE A 44 -1.126 -11.623 2.857 1.00 0.00 C ATOM 658 CG PHE A 44 -0.530 -12.986 3.124 1.00 0.00 C ATOM 659 CD1 PHE A 44 0.797 -13.257 2.763 1.00 0.00 C ATOM 660 CD2 PHE A 44 -1.299 -13.974 3.743 1.00 0.00 C ATOM 661 CE1 PHE A 44 1.351 -14.516 3.020 1.00 0.00 C ATOM 662 CE2 PHE A 44 -0.746 -15.234 4.000 1.00 0.00 C ATOM 663 CZ PHE A 44 0.578 -15.506 3.639 1.00 0.00 C ATOM 0 H PHE A 44 -0.531 -9.446 5.041 1.00 0.00 H new ATOM 0 HA PHE A 44 0.880 -10.811 2.924 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.046 -11.502 3.429 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.391 -11.534 1.804 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.393 -12.493 2.286 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.321 -13.766 4.024 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.373 -14.724 2.741 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -1.342 -15.997 4.478 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.003 -16.479 3.838 1.00 0.00 H new ATOM 673 N ALA A 45 0.199 -8.137 2.726 1.00 0.00 N ATOM 674 CA ALA A 45 -0.202 -6.859 2.048 1.00 0.00 C ATOM 675 C ALA A 45 0.968 -5.867 2.034 1.00 0.00 C ATOM 676 O ALA A 45 1.886 -5.964 2.823 1.00 0.00 O ATOM 677 CB ALA A 45 -1.381 -6.235 2.799 1.00 0.00 C ATOM 0 H ALA A 45 1.040 -8.087 3.301 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.488 -7.083 1.020 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.674 -5.307 2.309 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.222 -6.928 2.796 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.087 -6.025 3.827 1.00 0.00 H new ATOM 683 N CYS A 46 0.934 -4.898 1.143 1.00 0.00 N ATOM 684 CA CYS A 46 2.041 -3.893 1.094 1.00 0.00 C ATOM 685 C CYS A 46 1.878 -2.928 2.267 1.00 0.00 C ATOM 686 O CYS A 46 0.775 -2.637 2.696 1.00 0.00 O ATOM 687 CB CYS A 46 1.991 -3.099 -0.218 1.00 0.00 C ATOM 688 SG CYS A 46 2.788 -4.032 -1.560 1.00 0.00 S ATOM 0 H CYS A 46 0.193 -4.764 0.455 1.00 0.00 H new ATOM 0 HA CYS A 46 2.998 -4.412 1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.955 -2.886 -0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.491 -2.139 -0.088 1.00 0.00 H new ATOM 693 N TRP A 47 2.962 -2.433 2.797 1.00 0.00 N ATOM 694 CA TRP A 47 2.859 -1.503 3.954 1.00 0.00 C ATOM 695 C TRP A 47 3.835 -0.333 3.800 1.00 0.00 C ATOM 696 O TRP A 47 4.960 -0.493 3.373 1.00 0.00 O ATOM 697 CB TRP A 47 3.202 -2.266 5.235 1.00 0.00 C ATOM 698 CG TRP A 47 2.816 -1.453 6.427 1.00 0.00 C ATOM 699 CD1 TRP A 47 3.480 -0.360 6.873 1.00 0.00 C ATOM 700 CD2 TRP A 47 1.694 -1.648 7.335 1.00 0.00 C ATOM 701 NE1 TRP A 47 2.835 0.125 7.998 1.00 0.00 N ATOM 702 CE2 TRP A 47 1.729 -0.637 8.322 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.661 -2.600 7.395 1.00 0.00 C ATOM 704 CZ2 TRP A 47 0.773 -0.569 9.333 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.306 -2.536 8.415 1.00 0.00 C ATOM 706 CH2 TRP A 47 -0.248 -1.521 9.382 1.00 0.00 C ATOM 0 H TRP A 47 3.911 -2.632 2.480 1.00 0.00 H new ATOM 0 HA TRP A 47 1.843 -1.110 3.999 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.679 -3.222 5.251 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.269 -2.486 5.263 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.367 0.064 6.425 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.139 0.945 8.523 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.610 -3.384 6.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 0.821 0.215 10.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.096 -3.271 8.454 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -0.992 -1.476 10.163 1.00 0.00 H new ATOM 717 N CYS A 48 3.410 0.839 4.176 1.00 0.00 N ATOM 718 CA CYS A 48 4.307 2.032 4.097 1.00 0.00 C ATOM 719 C CYS A 48 4.004 2.941 5.289 1.00 0.00 C ATOM 720 O CYS A 48 3.052 2.726 6.013 1.00 0.00 O ATOM 721 CB CYS A 48 4.068 2.809 2.794 1.00 0.00 C ATOM 722 SG CYS A 48 4.882 1.969 1.417 1.00 0.00 S ATOM 0 H CYS A 48 2.475 1.027 4.537 1.00 0.00 H new ATOM 0 HA CYS A 48 5.346 1.703 4.115 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.998 2.890 2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 48 4.453 3.824 2.890 1.00 0.00 H new ATOM 727 N GLU A 49 4.801 3.945 5.513 1.00 0.00 N ATOM 728 CA GLU A 49 4.541 4.846 6.674 1.00 0.00 C ATOM 729 C GLU A 49 5.066 6.253 6.369 1.00 0.00 C ATOM 730 O GLU A 49 6.259 6.464 6.270 1.00 0.00 O ATOM 731 CB GLU A 49 5.270 4.301 7.908 1.00 0.00 C ATOM 732 CG GLU A 49 4.301 3.500 8.783 1.00 0.00 C ATOM 733 CD GLU A 49 5.012 3.088 10.073 1.00 0.00 C ATOM 734 OE1 GLU A 49 5.541 3.963 10.740 1.00 0.00 O ATOM 735 OE2 GLU A 49 5.020 1.906 10.372 1.00 0.00 O ATOM 0 H GLU A 49 5.617 4.182 4.949 1.00 0.00 H new ATOM 0 HA GLU A 49 3.468 4.890 6.860 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.101 3.667 7.598 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.694 5.125 8.482 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.421 4.100 9.014 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.953 2.617 8.247 1.00 0.00 H new ATOM 742 N GLY A 50 4.196 7.228 6.233 1.00 0.00 N ATOM 743 CA GLY A 50 4.694 8.610 5.956 1.00 0.00 C ATOM 744 C GLY A 50 3.779 9.339 4.965 1.00 0.00 C ATOM 745 O GLY A 50 3.413 10.476 5.184 1.00 0.00 O ATOM 0 H GLY A 50 3.183 7.128 6.301 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.749 9.174 6.887 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.706 8.561 5.553 1.00 0.00 H new ATOM 749 N LEU A 51 3.433 8.703 3.866 1.00 0.00 N ATOM 750 CA LEU A 51 2.560 9.369 2.841 1.00 0.00 C ATOM 751 C LEU A 51 1.544 10.303 3.529 1.00 0.00 C ATOM 752 O LEU A 51 0.945 9.939 4.512 1.00 0.00 O ATOM 753 CB LEU A 51 1.828 8.305 1.986 1.00 0.00 C ATOM 754 CG LEU A 51 0.786 7.518 2.807 1.00 0.00 C ATOM 755 CD1 LEU A 51 1.368 7.082 4.150 1.00 0.00 C ATOM 756 CD2 LEU A 51 -0.448 8.388 3.038 1.00 0.00 C ATOM 0 H LEU A 51 3.718 7.751 3.635 1.00 0.00 H new ATOM 0 HA LEU A 51 3.189 9.968 2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.334 8.793 1.146 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.558 7.612 1.568 1.00 0.00 H new ATOM 0 HG LEU A 51 0.507 6.626 2.247 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.614 6.529 4.711 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.235 6.444 3.981 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.670 7.962 4.718 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.183 7.830 3.618 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -0.162 9.287 3.583 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.881 8.668 2.078 1.00 0.00 H new ATOM 768 N PRO A 52 1.393 11.495 2.984 1.00 0.00 N ATOM 769 CA PRO A 52 0.462 12.494 3.531 1.00 0.00 C ATOM 770 C PRO A 52 -0.990 12.028 3.385 1.00 0.00 C ATOM 771 O PRO A 52 -1.304 11.171 2.587 1.00 0.00 O ATOM 772 CB PRO A 52 0.700 13.758 2.695 1.00 0.00 C ATOM 773 CG PRO A 52 1.721 13.395 1.577 1.00 0.00 C ATOM 774 CD PRO A 52 2.140 11.930 1.796 1.00 0.00 C ATOM 0 HA PRO A 52 0.630 12.661 4.595 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.235 14.112 2.260 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.086 14.564 3.320 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.273 13.523 0.592 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.589 14.053 1.621 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.896 11.316 0.929 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.215 11.846 1.953 1.00 0.00 H new ATOM 782 N GLU A 53 -1.880 12.603 4.151 1.00 0.00 N ATOM 783 CA GLU A 53 -3.312 12.206 4.058 1.00 0.00 C ATOM 784 C GLU A 53 -3.811 12.469 2.638 1.00 0.00 C ATOM 785 O GLU A 53 -4.820 11.941 2.214 1.00 0.00 O ATOM 786 CB GLU A 53 -4.139 13.036 5.043 1.00 0.00 C ATOM 787 CG GLU A 53 -3.660 12.768 6.472 1.00 0.00 C ATOM 788 CD GLU A 53 -4.408 11.563 7.041 1.00 0.00 C ATOM 789 OE1 GLU A 53 -5.626 11.555 6.960 1.00 0.00 O ATOM 790 OE2 GLU A 53 -3.753 10.670 7.549 1.00 0.00 O ATOM 0 H GLU A 53 -1.675 13.330 4.836 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.414 11.148 4.299 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.043 14.096 4.810 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.195 12.783 4.950 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.586 12.579 6.478 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.833 13.645 7.096 1.00 0.00 H new ATOM 797 N SER A 54 -3.110 13.286 1.899 1.00 0.00 N ATOM 798 CA SER A 54 -3.541 13.588 0.506 1.00 0.00 C ATOM 799 C SER A 54 -3.498 12.309 -0.326 1.00 0.00 C ATOM 800 O SER A 54 -4.467 11.934 -0.952 1.00 0.00 O ATOM 801 CB SER A 54 -2.603 14.641 -0.102 1.00 0.00 C ATOM 802 OG SER A 54 -2.040 14.142 -1.311 1.00 0.00 O ATOM 0 H SER A 54 -2.257 13.757 2.201 1.00 0.00 H new ATOM 0 HA SER A 54 -4.559 13.977 0.512 1.00 0.00 H new ATOM 0 HB2 SER A 54 -3.153 15.562 -0.298 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.811 14.888 0.605 1.00 0.00 H new ATOM 0 HG SER A 54 -1.444 14.817 -1.697 1.00 0.00 H new ATOM 808 N THR A 55 -2.385 11.630 -0.333 1.00 0.00 N ATOM 809 CA THR A 55 -2.296 10.373 -1.122 1.00 0.00 C ATOM 810 C THR A 55 -3.418 9.426 -0.669 1.00 0.00 C ATOM 811 O THR A 55 -3.553 9.158 0.510 1.00 0.00 O ATOM 812 CB THR A 55 -0.938 9.712 -0.877 1.00 0.00 C ATOM 813 OG1 THR A 55 0.100 10.632 -1.190 1.00 0.00 O ATOM 814 CG2 THR A 55 -0.809 8.473 -1.762 1.00 0.00 C ATOM 0 H THR A 55 -1.538 11.891 0.171 1.00 0.00 H new ATOM 0 HA THR A 55 -2.401 10.592 -2.185 1.00 0.00 H new ATOM 0 HB THR A 55 -0.858 9.419 0.170 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.593 10.314 -1.975 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.158 8.001 -1.589 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.605 7.769 -1.520 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.888 8.764 -2.809 1.00 0.00 H new ATOM 822 N PRO A 56 -4.195 8.945 -1.615 1.00 0.00 N ATOM 823 CA PRO A 56 -5.300 8.032 -1.313 1.00 0.00 C ATOM 824 C PRO A 56 -4.776 6.755 -0.657 1.00 0.00 C ATOM 825 O PRO A 56 -3.871 6.111 -1.153 1.00 0.00 O ATOM 826 CB PRO A 56 -5.944 7.718 -2.669 1.00 0.00 C ATOM 827 CG PRO A 56 -5.144 8.493 -3.755 1.00 0.00 C ATOM 828 CD PRO A 56 -4.025 9.269 -3.036 1.00 0.00 C ATOM 0 HA PRO A 56 -6.014 8.472 -0.616 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -5.920 6.646 -2.866 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -6.991 8.020 -2.675 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -4.724 7.804 -4.487 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -5.797 9.176 -4.298 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.041 8.967 -3.395 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.113 10.341 -3.210 1.00 0.00 H new ATOM 836 N THR A 57 -5.344 6.384 0.450 1.00 0.00 N ATOM 837 CA THR A 57 -4.902 5.149 1.148 1.00 0.00 C ATOM 838 C THR A 57 -6.041 4.688 2.065 1.00 0.00 C ATOM 839 O THR A 57 -6.690 5.495 2.694 1.00 0.00 O ATOM 840 CB THR A 57 -3.605 5.447 1.954 1.00 0.00 C ATOM 841 OG1 THR A 57 -2.494 4.882 1.269 1.00 0.00 O ATOM 842 CG2 THR A 57 -3.676 4.850 3.371 1.00 0.00 C ATOM 0 H THR A 57 -6.104 6.888 0.907 1.00 0.00 H new ATOM 0 HA THR A 57 -4.675 4.355 0.437 1.00 0.00 H new ATOM 0 HB THR A 57 -3.496 6.528 2.042 1.00 0.00 H new ATOM 0 HG1 THR A 57 -2.557 5.092 0.314 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.755 5.076 3.908 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.522 5.281 3.906 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.801 3.769 3.305 1.00 0.00 H new ATOM 850 N TYR A 58 -6.281 3.391 2.118 1.00 0.00 N ATOM 851 CA TYR A 58 -7.384 2.822 2.977 1.00 0.00 C ATOM 852 C TYR A 58 -7.806 3.826 4.068 1.00 0.00 C ATOM 853 O TYR A 58 -7.005 4.191 4.903 1.00 0.00 O ATOM 854 CB TYR A 58 -6.871 1.547 3.651 1.00 0.00 C ATOM 855 CG TYR A 58 -8.014 0.582 3.851 1.00 0.00 C ATOM 856 CD1 TYR A 58 -9.235 1.039 4.362 1.00 0.00 C ATOM 857 CD2 TYR A 58 -7.855 -0.770 3.525 1.00 0.00 C ATOM 858 CE1 TYR A 58 -10.295 0.148 4.546 1.00 0.00 C ATOM 859 CE2 TYR A 58 -8.918 -1.664 3.711 1.00 0.00 C ATOM 860 CZ TYR A 58 -10.138 -1.204 4.220 1.00 0.00 C ATOM 861 OH TYR A 58 -11.187 -2.082 4.403 1.00 0.00 O ATOM 0 H TYR A 58 -5.752 2.693 1.595 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.247 2.609 2.346 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.097 1.086 3.038 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -6.415 1.790 4.611 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.357 2.082 4.614 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.914 -1.124 3.130 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -11.236 0.503 4.940 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -8.796 -2.708 3.462 1.00 0.00 H new ATOM 0 HH TYR A 58 -10.913 -2.981 4.127 1.00 0.00 H new ATOM 871 N PRO A 59 -9.062 4.236 4.038 1.00 0.00 N ATOM 872 CA PRO A 59 -10.042 3.780 3.036 1.00 0.00 C ATOM 873 C PRO A 59 -9.719 4.362 1.654 1.00 0.00 C ATOM 874 O PRO A 59 -8.650 4.892 1.421 1.00 0.00 O ATOM 875 CB PRO A 59 -11.389 4.326 3.529 1.00 0.00 C ATOM 876 CG PRO A 59 -11.096 5.265 4.737 1.00 0.00 C ATOM 877 CD PRO A 59 -9.585 5.185 5.025 1.00 0.00 C ATOM 0 HA PRO A 59 -10.040 2.695 2.932 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -11.897 4.871 2.733 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -12.048 3.511 3.827 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -11.389 6.289 4.507 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.670 4.957 5.611 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.111 6.161 4.924 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.394 4.842 6.042 1.00 0.00 H new ATOM 885 N LEU A 60 -10.647 4.264 0.739 1.00 0.00 N ATOM 886 CA LEU A 60 -10.415 4.806 -0.633 1.00 0.00 C ATOM 887 C LEU A 60 -11.436 5.918 -0.923 1.00 0.00 C ATOM 888 O LEU A 60 -12.469 5.987 -0.288 1.00 0.00 O ATOM 889 CB LEU A 60 -10.578 3.678 -1.652 1.00 0.00 C ATOM 890 CG LEU A 60 -9.780 2.460 -1.187 1.00 0.00 C ATOM 891 CD1 LEU A 60 -10.187 1.237 -2.010 1.00 0.00 C ATOM 892 CD2 LEU A 60 -8.283 2.728 -1.376 1.00 0.00 C ATOM 0 H LEU A 60 -11.559 3.830 0.883 1.00 0.00 H new ATOM 0 HA LEU A 60 -9.408 5.216 -0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.631 3.418 -1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -10.229 4.004 -2.632 1.00 0.00 H new ATOM 0 HG LEU A 60 -9.986 2.272 -0.133 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.618 0.369 -1.678 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -11.252 1.046 -1.875 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -9.982 1.423 -3.064 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -7.713 1.860 -1.045 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -8.077 2.916 -2.430 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -7.992 3.599 -0.788 1.00 0.00 H new ATOM 904 N PRO A 61 -11.109 6.761 -1.881 1.00 0.00 N ATOM 905 CA PRO A 61 -11.980 7.884 -2.281 1.00 0.00 C ATOM 906 C PRO A 61 -13.204 7.408 -3.097 1.00 0.00 C ATOM 907 O PRO A 61 -13.683 8.117 -3.958 1.00 0.00 O ATOM 908 CB PRO A 61 -11.085 8.763 -3.172 1.00 0.00 C ATOM 909 CG PRO A 61 -9.764 7.976 -3.428 1.00 0.00 C ATOM 910 CD PRO A 61 -9.842 6.667 -2.617 1.00 0.00 C ATOM 0 HA PRO A 61 -12.377 8.403 -1.408 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -11.585 8.990 -4.114 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.876 9.715 -2.685 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -9.644 7.763 -4.490 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -8.900 8.566 -3.122 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -9.827 5.795 -3.270 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -8.995 6.571 -1.937 1.00 0.00 H new ATOM 918 N ASN A 62 -13.722 6.230 -2.847 1.00 0.00 N ATOM 919 CA ASN A 62 -14.908 5.776 -3.635 1.00 0.00 C ATOM 920 C ASN A 62 -15.654 4.664 -2.891 1.00 0.00 C ATOM 921 O ASN A 62 -16.765 4.852 -2.437 1.00 0.00 O ATOM 922 CB ASN A 62 -14.451 5.253 -4.999 1.00 0.00 C ATOM 923 CG ASN A 62 -15.674 5.043 -5.896 1.00 0.00 C ATOM 924 OD1 ASN A 62 -16.764 4.816 -5.411 1.00 0.00 O ATOM 925 ND2 ASN A 62 -15.539 5.109 -7.192 1.00 0.00 N ATOM 0 H ASN A 62 -13.382 5.574 -2.144 1.00 0.00 H new ATOM 0 HA ASN A 62 -15.580 6.624 -3.770 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -13.764 5.962 -5.461 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -13.909 4.315 -4.879 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -16.348 4.970 -7.797 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -14.624 5.300 -7.600 1.00 0.00 H new ATOM 932 N LYS A 63 -15.068 3.501 -2.776 1.00 0.00 N ATOM 933 CA LYS A 63 -15.773 2.388 -2.076 1.00 0.00 C ATOM 934 C LYS A 63 -14.899 1.814 -0.959 1.00 0.00 C ATOM 935 O LYS A 63 -13.695 1.977 -0.945 1.00 0.00 O ATOM 936 CB LYS A 63 -16.097 1.279 -3.082 1.00 0.00 C ATOM 937 CG LYS A 63 -17.423 0.621 -2.702 1.00 0.00 C ATOM 938 CD LYS A 63 -17.180 -0.845 -2.333 1.00 0.00 C ATOM 939 CE LYS A 63 -16.551 -1.572 -3.522 1.00 0.00 C ATOM 940 NZ LYS A 63 -17.183 -1.091 -4.783 1.00 0.00 N ATOM 0 H LYS A 63 -14.140 3.275 -3.133 1.00 0.00 H new ATOM 0 HA LYS A 63 -16.692 2.778 -1.639 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -16.159 1.693 -4.089 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -15.299 0.536 -3.091 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -17.875 1.148 -1.862 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -18.125 0.686 -3.534 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -16.523 -0.909 -1.465 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -18.120 -1.322 -2.057 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -15.477 -1.390 -3.548 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -16.689 -2.648 -3.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -17.054 -1.803 -5.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -18.199 -0.936 -4.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -16.738 -0.198 -5.076 1.00 0.00 H new ATOM 954 N SER A 64 -15.508 1.132 -0.026 1.00 0.00 N ATOM 955 CA SER A 64 -14.734 0.529 1.096 1.00 0.00 C ATOM 956 C SER A 64 -15.042 -0.970 1.163 1.00 0.00 C ATOM 957 O SER A 64 -16.165 -1.392 0.965 1.00 0.00 O ATOM 958 CB SER A 64 -15.139 1.199 2.410 1.00 0.00 C ATOM 959 OG SER A 64 -14.260 0.776 3.444 1.00 0.00 O ATOM 0 H SER A 64 -16.514 0.966 0.007 1.00 0.00 H new ATOM 0 HA SER A 64 -13.666 0.676 0.933 1.00 0.00 H new ATOM 0 HB2 SER A 64 -15.101 2.283 2.305 1.00 0.00 H new ATOM 0 HB3 SER A 64 -16.167 0.939 2.662 1.00 0.00 H new ATOM 0 HG SER A 64 -14.516 1.205 4.287 1.00 0.00 H new ATOM 965 N CYS A 65 -14.056 -1.779 1.433 1.00 0.00 N ATOM 966 CA CYS A 65 -14.301 -3.247 1.503 1.00 0.00 C ATOM 967 C CYS A 65 -15.529 -3.521 2.373 1.00 0.00 C ATOM 968 O CYS A 65 -16.576 -3.805 1.813 1.00 0.00 O ATOM 969 CB CYS A 65 -13.080 -3.940 2.106 1.00 0.00 C ATOM 970 SG CYS A 65 -13.396 -5.717 2.239 1.00 0.00 S ATOM 971 OXT CYS A 65 -15.402 -3.445 3.584 1.00 0.00 O ATOM 0 H CYS A 65 -13.094 -1.489 1.608 1.00 0.00 H new ATOM 0 HA CYS A 65 -14.477 -3.633 0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.203 -3.762 1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.862 -3.524 3.090 1.00 0.00 H new TER 976 CYS A 65