USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 398 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: C 54 LYS NZ :NH3+ -109:sc= 0.204 (180deg=-0.139) USER MOD Set 1.2: C 56 SER OG : rot -160:sc= 0.378 USER MOD Set 2.1: C 27 SER OG : rot -160:sc= 0.241 USER MOD Set 2.2: C 31 HIS : no HE2:sc= -1.48 K(o=-1.2,f=-5.4!) USER MOD Single : C 1 GLY N :NH3+ -134:sc= 0.0295 (180deg=0) USER MOD Single : C 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 5 MET CE :methyl -162:sc= -0.129 (180deg=-0.564) USER MOD Single : C 7 ASN : amide:sc= -1.3! K(o=-1.3!,f=-0.041) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD Single : C 35 HIS : no HE2:sc= -2.93 K(o=-2.9,f=-4.9!) USER MOD Single : C 44 THR OG1 : rot 25:sc= 0.422 USER MOD Single : C 47 ASN : amide:sc= -2.57! C(o=-2.6!,f=-4.2!) USER MOD Single : C 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 24.485 0.599 -5.557 1.00 9.72 N ATOM 2 CA GLY C 1 23.225 0.216 -6.239 1.00 9.27 C ATOM 3 C GLY C 1 22.101 1.179 -5.931 1.00 8.70 C ATOM 4 O GLY C 1 22.344 2.375 -5.743 1.00 8.65 O ATOM 0 H1 GLY C 1 25.275 0.542 -6.230 1.00 9.72 H new ATOM 0 H2 GLY C 1 24.404 1.572 -5.200 1.00 9.72 H new ATOM 0 H3 GLY C 1 24.660 -0.048 -4.762 1.00 9.72 H new ATOM 0 HA2 GLY C 1 23.391 0.184 -7.316 1.00 9.27 H new ATOM 0 HA3 GLY C 1 22.937 -0.789 -5.931 1.00 9.27 H new ATOM 10 N ALA C 2 20.878 0.655 -5.882 1.00 8.53 N ATOM 11 CA ALA C 2 19.692 1.443 -5.554 1.00 8.31 C ATOM 12 C ALA C 2 19.445 2.531 -6.597 1.00 7.77 C ATOM 13 O ALA C 2 19.389 3.720 -6.276 1.00 7.87 O ATOM 14 CB ALA C 2 19.809 2.049 -4.157 1.00 9.32 C ATOM 0 H ALA C 2 20.681 -0.328 -6.069 1.00 8.53 H new ATOM 0 HA ALA C 2 18.834 0.770 -5.563 1.00 8.31 H new ATOM 0 HB1 ALA C 2 18.914 2.631 -3.937 1.00 9.32 H new ATOM 0 HB2 ALA C 2 19.913 1.251 -3.422 1.00 9.32 H new ATOM 0 HB3 ALA C 2 20.683 2.698 -4.114 1.00 9.32 H new ATOM 20 N MET C 3 19.313 2.118 -7.852 1.00 7.49 N ATOM 21 CA MET C 3 18.981 3.045 -8.925 1.00 7.30 C ATOM 22 C MET C 3 17.479 3.293 -8.934 1.00 6.70 C ATOM 23 O MET C 3 17.019 4.433 -8.975 1.00 6.89 O ATOM 24 CB MET C 3 19.431 2.482 -10.277 1.00 7.75 C ATOM 25 CG MET C 3 19.240 3.445 -11.437 1.00 7.94 C ATOM 26 SD MET C 3 19.712 2.721 -13.021 1.00 9.10 S ATOM 27 CE MET C 3 19.445 4.112 -14.117 1.00 9.26 C ATOM 0 H MET C 3 19.431 1.150 -8.150 1.00 7.49 H new ATOM 0 HA MET C 3 19.502 3.987 -8.755 1.00 7.30 H new ATOM 0 HB2 MET C 3 20.484 2.209 -10.214 1.00 7.75 H new ATOM 0 HB3 MET C 3 18.876 1.567 -10.482 1.00 7.75 H new ATOM 0 HG2 MET C 3 18.196 3.755 -11.480 1.00 7.94 H new ATOM 0 HG3 MET C 3 19.832 4.343 -11.261 1.00 7.94 H new ATOM 0 HE1 MET C 3 19.693 3.823 -15.138 1.00 9.26 H new ATOM 0 HE2 MET C 3 18.400 4.417 -14.070 1.00 9.26 H new ATOM 0 HE3 MET C 3 20.079 4.944 -13.811 1.00 9.26 H new ATOM 37 N GLY C 4 16.724 2.209 -8.868 1.00 6.28 N ATOM 38 CA GLY C 4 15.280 2.301 -8.836 1.00 5.98 C ATOM 39 C GLY C 4 14.652 1.000 -8.386 1.00 5.54 C ATOM 40 O GLY C 4 13.632 0.572 -8.924 1.00 5.78 O ATOM 0 H GLY C 4 17.090 1.257 -8.836 1.00 6.28 H new ATOM 0 HA2 GLY C 4 14.980 3.103 -8.162 1.00 5.98 H new ATOM 0 HA3 GLY C 4 14.909 2.562 -9.827 1.00 5.98 H new ATOM 44 N MET C 5 15.270 0.368 -7.400 1.00 5.20 N ATOM 45 CA MET C 5 14.810 -0.924 -6.912 1.00 5.05 C ATOM 46 C MET C 5 14.160 -0.785 -5.541 1.00 4.43 C ATOM 47 O MET C 5 14.582 0.033 -4.721 1.00 4.40 O ATOM 48 CB MET C 5 15.973 -1.921 -6.834 1.00 5.60 C ATOM 49 CG MET C 5 17.079 -1.503 -5.877 1.00 5.93 C ATOM 50 SD MET C 5 18.449 -2.676 -5.832 1.00 6.97 S ATOM 51 CE MET C 5 17.632 -4.144 -5.209 1.00 7.52 C ATOM 0 H MET C 5 16.094 0.730 -6.920 1.00 5.20 H new ATOM 0 HA MET C 5 14.068 -1.300 -7.617 1.00 5.05 H new ATOM 0 HB2 MET C 5 15.586 -2.892 -6.525 1.00 5.60 H new ATOM 0 HB3 MET C 5 16.397 -2.049 -7.830 1.00 5.60 H new ATOM 0 HG2 MET C 5 17.456 -0.523 -6.171 1.00 5.93 H new ATOM 0 HG3 MET C 5 16.664 -1.398 -4.874 1.00 5.93 H new ATOM 0 HE1 MET C 5 18.378 -4.841 -4.828 1.00 7.52 H new ATOM 0 HE2 MET C 5 16.950 -3.867 -4.405 1.00 7.52 H new ATOM 0 HE3 MET C 5 17.071 -4.618 -6.014 1.00 7.52 H new ATOM 61 N ARG C 6 13.134 -1.584 -5.300 1.00 4.24 N ATOM 62 CA ARG C 6 12.463 -1.597 -4.011 1.00 3.84 C ATOM 63 C ARG C 6 12.480 -3.008 -3.428 1.00 3.44 C ATOM 64 O ARG C 6 12.145 -3.977 -4.111 1.00 3.62 O ATOM 65 CB ARG C 6 11.023 -1.080 -4.144 1.00 4.42 C ATOM 66 CG ARG C 6 10.165 -1.880 -5.114 1.00 4.83 C ATOM 67 CD ARG C 6 8.735 -1.363 -5.168 1.00 5.12 C ATOM 68 NE ARG C 6 8.651 0.004 -5.685 1.00 5.50 N ATOM 69 CZ ARG C 6 7.523 0.564 -6.126 1.00 6.05 C ATOM 70 NH1 ARG C 6 6.391 -0.133 -6.139 1.00 6.23 N ATOM 71 NH2 ARG C 6 7.530 1.816 -6.569 1.00 6.70 N ATOM 0 H ARG C 6 12.746 -2.235 -5.983 1.00 4.24 H new ATOM 0 HA ARG C 6 12.997 -0.933 -3.331 1.00 3.84 H new ATOM 0 HB2 ARG C 6 10.551 -1.093 -3.162 1.00 4.42 H new ATOM 0 HB3 ARG C 6 11.050 -0.041 -4.471 1.00 4.42 H new ATOM 0 HG2 ARG C 6 10.605 -1.834 -6.110 1.00 4.83 H new ATOM 0 HG3 ARG C 6 10.161 -2.928 -4.815 1.00 4.83 H new ATOM 0 HD2 ARG C 6 8.137 -2.023 -5.797 1.00 5.12 H new ATOM 0 HD3 ARG C 6 8.302 -1.397 -4.168 1.00 5.12 H new ATOM 0 HE ARG C 6 9.505 0.561 -5.710 1.00 5.50 H new ATOM 0 HH11 ARG C 6 6.383 -1.099 -5.811 1.00 6.23 H new ATOM 0 HH12 ARG C 6 5.530 0.298 -6.477 1.00 6.23 H new ATOM 0 HH21 ARG C 6 8.398 2.351 -6.572 1.00 6.70 H new ATOM 0 HH22 ARG C 6 6.667 2.243 -6.906 1.00 6.70 H new ATOM 85 N ASN C 7 12.895 -3.126 -2.176 1.00 3.12 N ATOM 86 CA ASN C 7 12.961 -4.423 -1.517 1.00 2.89 C ATOM 87 C ASN C 7 11.794 -4.594 -0.560 1.00 2.41 C ATOM 88 O ASN C 7 11.811 -4.084 0.561 1.00 2.30 O ATOM 89 CB ASN C 7 14.283 -4.593 -0.760 1.00 3.14 C ATOM 90 CG ASN C 7 15.476 -4.811 -1.679 1.00 3.69 C ATOM 91 OD1 ASN C 7 16.589 -4.374 -1.381 1.00 3.92 O ATOM 92 ND2 ASN C 7 15.265 -5.507 -2.787 1.00 4.47 N ATOM 0 H ASN C 7 13.191 -2.341 -1.596 1.00 3.12 H new ATOM 0 HA ASN C 7 12.905 -5.190 -2.289 1.00 2.89 H new ATOM 0 HB2 ASN C 7 14.460 -3.708 -0.149 1.00 3.14 H new ATOM 0 HB3 ASN C 7 14.198 -5.440 -0.079 1.00 3.14 H new ATOM 0 HD21 ASN C 7 16.038 -5.696 -3.425 1.00 4.47 H new ATOM 0 HD22 ASN C 7 14.330 -5.853 -3.001 1.00 4.47 H new ATOM 99 N LEU C 8 10.777 -5.306 -1.010 1.00 2.43 N ATOM 100 CA LEU C 8 9.609 -5.565 -0.187 1.00 2.22 C ATOM 101 C LEU C 8 9.721 -6.950 0.440 1.00 2.05 C ATOM 102 O LEU C 8 8.921 -7.845 0.161 1.00 2.28 O ATOM 103 CB LEU C 8 8.336 -5.457 -1.028 1.00 2.67 C ATOM 104 CG LEU C 8 8.232 -4.189 -1.883 1.00 3.12 C ATOM 105 CD1 LEU C 8 6.935 -4.184 -2.674 1.00 3.73 C ATOM 106 CD2 LEU C 8 8.338 -2.942 -1.016 1.00 3.28 C ATOM 0 H LEU C 8 10.736 -5.716 -1.943 1.00 2.43 H new ATOM 0 HA LEU C 8 9.558 -4.821 0.608 1.00 2.22 H new ATOM 0 HB2 LEU C 8 8.277 -6.326 -1.684 1.00 2.67 H new ATOM 0 HB3 LEU C 8 7.474 -5.501 -0.363 1.00 2.67 H new ATOM 0 HG LEU C 8 9.064 -4.183 -2.587 1.00 3.12 H new ATOM 0 HD11 LEU C 8 6.879 -3.276 -3.275 1.00 3.73 H new ATOM 0 HD12 LEU C 8 6.905 -5.055 -3.329 1.00 3.73 H new ATOM 0 HD13 LEU C 8 6.090 -4.217 -1.987 1.00 3.73 H new ATOM 0 HD21 LEU C 8 8.262 -2.055 -1.644 1.00 3.28 H new ATOM 0 HD22 LEU C 8 7.531 -2.939 -0.283 1.00 3.28 H new ATOM 0 HD23 LEU C 8 9.297 -2.939 -0.499 1.00 3.28 H new ATOM 118 N ASP C 9 10.726 -7.117 1.289 1.00 1.84 N ATOM 119 CA ASP C 9 11.033 -8.417 1.867 1.00 2.00 C ATOM 120 C ASP C 9 10.445 -8.544 3.266 1.00 1.50 C ATOM 121 O ASP C 9 10.102 -9.639 3.708 1.00 1.80 O ATOM 122 CB ASP C 9 12.545 -8.641 1.907 1.00 2.47 C ATOM 123 CG ASP C 9 12.917 -10.052 2.322 1.00 3.10 C ATOM 124 OD1 ASP C 9 12.698 -10.987 1.523 1.00 3.75 O ATOM 125 OD2 ASP C 9 13.449 -10.230 3.438 1.00 3.42 O ATOM 0 H ASP C 9 11.344 -6.365 1.593 1.00 1.84 H new ATOM 0 HA ASP C 9 10.581 -9.182 1.235 1.00 2.00 H new ATOM 0 HB2 ASP C 9 12.965 -8.433 0.923 1.00 2.47 H new ATOM 0 HB3 ASP C 9 12.995 -7.932 2.602 1.00 2.47 H new ATOM 130 N GLU C 10 10.312 -7.418 3.956 1.00 0.94 N ATOM 131 CA GLU C 10 9.731 -7.419 5.293 1.00 0.79 C ATOM 132 C GLU C 10 8.218 -7.283 5.222 1.00 0.64 C ATOM 133 O GLU C 10 7.538 -7.219 6.244 1.00 0.77 O ATOM 134 CB GLU C 10 10.311 -6.297 6.151 1.00 1.08 C ATOM 135 CG GLU C 10 11.792 -6.450 6.432 1.00 1.88 C ATOM 136 CD GLU C 10 12.282 -5.473 7.479 1.00 2.35 C ATOM 137 OE1 GLU C 10 12.522 -4.297 7.134 1.00 2.58 O ATOM 138 OE2 GLU C 10 12.435 -5.876 8.650 1.00 2.92 O ATOM 0 H GLU C 10 10.596 -6.499 3.616 1.00 0.94 H new ATOM 0 HA GLU C 10 9.981 -8.373 5.758 1.00 0.79 H new ATOM 0 HB2 GLU C 10 10.142 -5.344 5.650 1.00 1.08 H new ATOM 0 HB3 GLU C 10 9.772 -6.260 7.098 1.00 1.08 H new ATOM 0 HG2 GLU C 10 11.993 -7.468 6.766 1.00 1.88 H new ATOM 0 HG3 GLU C 10 12.352 -6.301 5.509 1.00 1.88 H new ATOM 145 N CYS C 11 7.696 -7.248 4.008 1.00 0.58 N ATOM 146 CA CYS C 11 6.266 -7.154 3.804 1.00 0.44 C ATOM 147 C CYS C 11 5.721 -8.507 3.389 1.00 0.37 C ATOM 148 O CYS C 11 5.797 -8.885 2.218 1.00 0.37 O ATOM 149 CB CYS C 11 5.930 -6.106 2.751 1.00 0.42 C ATOM 150 SG CYS C 11 4.156 -5.795 2.566 1.00 0.31 S ATOM 0 H CYS C 11 8.245 -7.284 3.149 1.00 0.58 H new ATOM 0 HA CYS C 11 5.802 -6.848 4.742 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.428 -5.172 3.011 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.335 -6.427 1.791 1.00 0.42 H new ATOM 155 N GLU C 12 5.176 -9.231 4.354 1.00 0.38 N ATOM 156 CA GLU C 12 4.628 -10.557 4.113 1.00 0.38 C ATOM 157 C GLU C 12 3.534 -10.501 3.055 1.00 0.32 C ATOM 158 O GLU C 12 3.351 -11.438 2.277 1.00 0.36 O ATOM 159 CB GLU C 12 4.063 -11.126 5.414 1.00 0.46 C ATOM 160 CG GLU C 12 3.575 -12.557 5.296 1.00 1.30 C ATOM 161 CD GLU C 12 2.893 -13.040 6.555 1.00 1.87 C ATOM 162 OE1 GLU C 12 3.596 -13.340 7.540 1.00 2.11 O ATOM 163 OE2 GLU C 12 1.644 -13.120 6.565 1.00 2.70 O ATOM 0 H GLU C 12 5.101 -8.918 5.322 1.00 0.38 H new ATOM 0 HA GLU C 12 5.427 -11.204 3.751 1.00 0.38 H new ATOM 0 HB2 GLU C 12 4.832 -11.077 6.185 1.00 0.46 H new ATOM 0 HB3 GLU C 12 3.237 -10.497 5.746 1.00 0.46 H new ATOM 0 HG2 GLU C 12 2.882 -12.633 4.459 1.00 1.30 H new ATOM 0 HG3 GLU C 12 4.420 -13.208 5.071 1.00 1.30 H new ATOM 170 N VAL C 13 2.837 -9.376 3.010 1.00 0.28 N ATOM 171 CA VAL C 13 1.726 -9.206 2.094 1.00 0.28 C ATOM 172 C VAL C 13 2.219 -9.098 0.657 1.00 0.22 C ATOM 173 O VAL C 13 1.777 -9.848 -0.206 1.00 0.22 O ATOM 174 CB VAL C 13 0.891 -7.966 2.459 1.00 0.35 C ATOM 175 CG1 VAL C 13 -0.275 -7.798 1.501 1.00 0.83 C ATOM 176 CG2 VAL C 13 0.399 -8.071 3.893 1.00 0.90 C ATOM 0 H VAL C 13 3.024 -8.566 3.601 1.00 0.28 H new ATOM 0 HA VAL C 13 1.091 -10.087 2.181 1.00 0.28 H new ATOM 0 HB VAL C 13 1.525 -7.084 2.372 1.00 0.35 H new ATOM 0 HG11 VAL C 13 -0.850 -6.915 1.779 1.00 0.83 H new ATOM 0 HG12 VAL C 13 0.103 -7.680 0.485 1.00 0.83 H new ATOM 0 HG13 VAL C 13 -0.916 -8.679 1.550 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -0.191 -7.188 4.141 1.00 0.90 H new ATOM 0 HG22 VAL C 13 -0.219 -8.962 4.001 1.00 0.90 H new ATOM 0 HG23 VAL C 13 1.253 -8.138 4.567 1.00 0.90 H new ATOM 186 N CYS C 14 3.158 -8.194 0.406 1.00 0.22 N ATOM 187 CA CYS C 14 3.711 -8.041 -0.937 1.00 0.23 C ATOM 188 C CYS C 14 4.508 -9.278 -1.327 1.00 0.21 C ATOM 189 O CYS C 14 4.622 -9.615 -2.505 1.00 0.27 O ATOM 190 CB CYS C 14 4.587 -6.798 -1.038 1.00 0.31 C ATOM 191 SG CYS C 14 3.658 -5.250 -1.080 1.00 0.42 S ATOM 0 H CYS C 14 3.550 -7.562 1.104 1.00 0.22 H new ATOM 0 HA CYS C 14 2.877 -7.923 -1.629 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.271 -6.777 -0.189 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.198 -6.868 -1.938 1.00 0.31 H new ATOM 196 N ARG C 15 5.046 -9.952 -0.322 1.00 0.21 N ATOM 197 CA ARG C 15 5.746 -11.209 -0.529 1.00 0.27 C ATOM 198 C ARG C 15 4.783 -12.254 -1.085 1.00 0.27 C ATOM 199 O ARG C 15 5.143 -13.055 -1.948 1.00 0.36 O ATOM 200 CB ARG C 15 6.334 -11.684 0.799 1.00 0.36 C ATOM 201 CG ARG C 15 7.017 -13.035 0.734 1.00 1.07 C ATOM 202 CD ARG C 15 7.386 -13.523 2.123 1.00 1.04 C ATOM 203 NE ARG C 15 8.017 -14.844 2.102 1.00 1.79 N ATOM 204 CZ ARG C 15 7.456 -15.944 2.604 1.00 2.20 C ATOM 205 NH1 ARG C 15 6.223 -15.907 3.094 1.00 2.17 N ATOM 206 NH2 ARG C 15 8.121 -17.091 2.590 1.00 3.06 N ATOM 0 H ARG C 15 5.010 -9.646 0.651 1.00 0.21 H new ATOM 0 HA ARG C 15 6.553 -11.064 -1.247 1.00 0.27 H new ATOM 0 HB2 ARG C 15 7.053 -10.944 1.149 1.00 0.36 H new ATOM 0 HB3 ARG C 15 5.536 -11.729 1.540 1.00 0.36 H new ATOM 0 HG2 ARG C 15 6.357 -13.758 0.254 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.914 -12.964 0.119 1.00 1.07 H new ATOM 0 HD2 ARG C 15 8.064 -12.807 2.588 1.00 1.04 H new ATOM 0 HD3 ARG C 15 6.489 -13.562 2.742 1.00 1.04 H new ATOM 0 HE ARG C 15 8.941 -14.928 1.678 1.00 1.79 H new ATOM 0 HH11 ARG C 15 5.698 -15.033 3.088 1.00 2.17 H new ATOM 0 HH12 ARG C 15 5.801 -16.753 3.476 1.00 2.17 H new ATOM 0 HH21 ARG C 15 9.061 -17.131 2.195 1.00 3.06 H new ATOM 0 HH22 ARG C 15 7.693 -17.933 2.974 1.00 3.06 H new ATOM 220 N ASP C 16 3.556 -12.226 -0.586 1.00 0.25 N ATOM 221 CA ASP C 16 2.493 -13.092 -1.087 1.00 0.35 C ATOM 222 C ASP C 16 1.919 -12.565 -2.402 1.00 0.40 C ATOM 223 O ASP C 16 1.230 -13.281 -3.125 1.00 0.55 O ATOM 224 CB ASP C 16 1.383 -13.203 -0.037 1.00 0.39 C ATOM 225 CG ASP C 16 0.242 -14.102 -0.473 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.431 -15.337 -0.491 1.00 0.99 O ATOM 227 OD2 ASP C 16 -0.856 -13.582 -0.774 1.00 1.87 O ATOM 0 H ASP C 16 3.268 -11.608 0.172 1.00 0.25 H new ATOM 0 HA ASP C 16 2.917 -14.078 -1.279 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.806 -13.587 0.891 1.00 0.39 H new ATOM 0 HB3 ASP C 16 0.993 -12.208 0.178 1.00 0.39 H new ATOM 232 N GLY C 17 2.225 -11.317 -2.715 1.00 0.33 N ATOM 233 CA GLY C 17 1.671 -10.691 -3.900 1.00 0.42 C ATOM 234 C GLY C 17 0.370 -9.977 -3.596 1.00 0.37 C ATOM 235 O GLY C 17 -0.433 -9.713 -4.494 1.00 0.46 O ATOM 0 H GLY C 17 2.849 -10.723 -2.169 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.390 -9.980 -4.307 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.501 -11.447 -4.666 1.00 0.42 H new ATOM 239 N GLY C 18 0.172 -9.678 -2.319 1.00 0.27 N ATOM 240 CA GLY C 18 -1.029 -9.002 -1.869 1.00 0.30 C ATOM 241 C GLY C 18 -1.191 -7.610 -2.444 1.00 0.33 C ATOM 242 O GLY C 18 -0.293 -7.087 -3.107 1.00 0.41 O ATOM 0 H GLY C 18 0.835 -9.896 -1.575 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.897 -9.602 -2.141 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -1.014 -8.938 -0.781 1.00 0.30 H new ATOM 246 N GLU C 19 -2.335 -7.007 -2.166 1.00 0.44 N ATOM 247 CA GLU C 19 -2.689 -5.716 -2.734 1.00 0.55 C ATOM 248 C GLU C 19 -1.950 -4.568 -2.058 1.00 0.42 C ATOM 249 O GLU C 19 -1.601 -4.637 -0.877 1.00 0.45 O ATOM 250 CB GLU C 19 -4.195 -5.498 -2.626 1.00 0.83 C ATOM 251 CG GLU C 19 -5.007 -6.438 -3.499 1.00 1.15 C ATOM 252 CD GLU C 19 -4.626 -6.336 -4.960 1.00 1.59 C ATOM 253 OE1 GLU C 19 -4.996 -5.333 -5.608 1.00 1.93 O ATOM 254 OE2 GLU C 19 -3.942 -7.249 -5.465 1.00 2.16 O ATOM 0 H GLU C 19 -3.042 -7.396 -1.543 1.00 0.44 H new ATOM 0 HA GLU C 19 -2.389 -5.726 -3.782 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.499 -5.626 -1.587 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.426 -4.469 -2.901 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -4.862 -7.463 -3.158 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -6.067 -6.211 -3.385 1.00 1.15 H new ATOM 261 N LEU C 20 -1.715 -3.518 -2.830 1.00 0.40 N ATOM 262 CA LEU C 20 -1.076 -2.309 -2.342 1.00 0.34 C ATOM 263 C LEU C 20 -1.972 -1.117 -2.676 1.00 0.31 C ATOM 264 O LEU C 20 -2.257 -0.858 -3.845 1.00 0.38 O ATOM 265 CB LEU C 20 0.302 -2.166 -3.003 1.00 0.40 C ATOM 266 CG LEU C 20 1.350 -1.353 -2.230 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.723 -1.550 -2.852 1.00 0.55 C ATOM 268 CD2 LEU C 20 1.002 0.129 -2.210 1.00 0.59 C ATOM 0 H LEU C 20 -1.964 -3.482 -3.818 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.935 -2.353 -1.262 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.703 -3.165 -3.175 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.165 -1.705 -3.981 1.00 0.40 H new ATOM 0 HG LEU C 20 1.359 -1.712 -1.201 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.460 -0.970 -2.297 1.00 0.55 H new ATOM 0 HD12 LEU C 20 2.991 -2.606 -2.816 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.704 -1.216 -3.889 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.765 0.674 -1.655 1.00 0.59 H new ATOM 0 HD22 LEU C 20 0.958 0.506 -3.232 1.00 0.59 H new ATOM 0 HD23 LEU C 20 0.034 0.269 -1.729 1.00 0.59 H new ATOM 280 N PHE C 21 -2.413 -0.393 -1.657 1.00 0.31 N ATOM 281 CA PHE C 21 -3.419 0.650 -1.846 1.00 0.32 C ATOM 282 C PHE C 21 -2.803 2.039 -1.714 1.00 0.29 C ATOM 283 O PHE C 21 -3.340 2.906 -1.021 1.00 0.35 O ATOM 284 CB PHE C 21 -4.544 0.487 -0.815 1.00 0.41 C ATOM 285 CG PHE C 21 -5.072 -0.917 -0.711 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.831 -1.460 -1.738 1.00 0.56 C ATOM 287 CD2 PHE C 21 -4.811 -1.694 0.408 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.321 -2.747 -1.650 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.301 -2.982 0.499 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.040 -3.512 -0.507 1.00 0.75 C ATOM 0 H PHE C 21 -2.094 -0.505 -0.695 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.826 0.547 -2.852 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.177 0.801 0.162 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.364 1.155 -1.077 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.041 -0.868 -2.617 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.219 -1.288 1.215 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -6.914 -3.161 -2.452 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.094 -3.572 1.379 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.412 -4.523 -0.429 1.00 0.75 H new ATOM 300 N CYS C 22 -1.683 2.252 -2.388 1.00 0.23 N ATOM 301 CA CYS C 22 -0.948 3.503 -2.268 1.00 0.23 C ATOM 302 C CYS C 22 -0.250 3.856 -3.576 1.00 0.20 C ATOM 303 O CYS C 22 0.143 2.968 -4.333 1.00 0.25 O ATOM 304 CB CYS C 22 0.093 3.381 -1.150 1.00 0.33 C ATOM 305 SG CYS C 22 -0.613 3.175 0.511 1.00 0.77 S ATOM 0 H CYS C 22 -1.263 1.575 -3.024 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.657 4.296 -2.031 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.741 2.531 -1.364 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.722 4.271 -1.157 1.00 0.33 H new ATOM 310 N CYS C 23 -0.112 5.158 -3.844 1.00 0.20 N ATOM 311 CA CYS C 23 0.690 5.635 -4.971 1.00 0.21 C ATOM 312 C CYS C 23 2.154 5.282 -4.716 1.00 0.22 C ATOM 313 O CYS C 23 2.494 4.885 -3.605 1.00 0.24 O ATOM 314 CB CYS C 23 0.551 7.156 -5.132 1.00 0.22 C ATOM 315 SG CYS C 23 -1.137 7.775 -4.973 1.00 0.24 S ATOM 0 H CYS C 23 -0.546 5.900 -3.295 1.00 0.20 H new ATOM 0 HA CYS C 23 0.338 5.159 -5.886 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.176 7.646 -4.385 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.939 7.442 -6.110 1.00 0.22 H new ATOM 320 N ASP C 24 3.019 5.436 -5.711 1.00 0.25 N ATOM 321 CA ASP C 24 4.431 5.064 -5.554 1.00 0.29 C ATOM 322 C ASP C 24 5.057 5.787 -4.365 1.00 0.26 C ATOM 323 O ASP C 24 5.674 5.163 -3.501 1.00 0.28 O ATOM 324 CB ASP C 24 5.230 5.375 -6.824 1.00 0.37 C ATOM 325 CG ASP C 24 4.788 4.552 -8.016 1.00 1.26 C ATOM 326 OD1 ASP C 24 5.309 3.429 -8.198 1.00 1.26 O ATOM 327 OD2 ASP C 24 3.914 5.018 -8.778 1.00 2.23 O ATOM 0 H ASP C 24 2.777 5.811 -6.628 1.00 0.25 H new ATOM 0 HA ASP C 24 4.465 3.990 -5.373 1.00 0.29 H new ATOM 0 HB2 ASP C 24 5.127 6.434 -7.062 1.00 0.37 H new ATOM 0 HB3 ASP C 24 6.288 5.192 -6.635 1.00 0.37 H new ATOM 332 N THR C 25 4.865 7.098 -4.312 1.00 0.25 N ATOM 333 CA THR C 25 5.386 7.905 -3.220 1.00 0.26 C ATOM 334 C THR C 25 4.709 7.543 -1.896 1.00 0.20 C ATOM 335 O THR C 25 5.376 7.372 -0.875 1.00 0.23 O ATOM 336 CB THR C 25 5.201 9.406 -3.513 1.00 0.32 C ATOM 337 OG1 THR C 25 5.755 9.714 -4.800 1.00 0.75 O ATOM 338 CG2 THR C 25 5.877 10.262 -2.451 1.00 0.74 C ATOM 0 H THR C 25 4.350 7.626 -5.016 1.00 0.25 H new ATOM 0 HA THR C 25 6.452 7.693 -3.132 1.00 0.26 H new ATOM 0 HB THR C 25 4.134 9.628 -3.503 1.00 0.32 H new ATOM 0 HG1 THR C 25 5.636 10.669 -4.987 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.729 11.316 -2.685 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.442 10.042 -1.476 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.944 10.041 -2.431 1.00 0.74 H new ATOM 346 N CYS C 26 3.388 7.395 -1.931 1.00 0.16 N ATOM 347 CA CYS C 26 2.619 7.042 -0.742 1.00 0.16 C ATOM 348 C CYS C 26 3.045 5.672 -0.204 1.00 0.16 C ATOM 349 O CYS C 26 3.082 5.448 1.005 1.00 0.21 O ATOM 350 CB CYS C 26 1.125 7.049 -1.073 1.00 0.17 C ATOM 351 SG CYS C 26 0.540 8.625 -1.735 1.00 0.20 S ATOM 0 H CYS C 26 2.826 7.515 -2.774 1.00 0.16 H new ATOM 0 HA CYS C 26 2.815 7.782 0.034 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.918 6.261 -1.797 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.560 6.811 -0.172 1.00 0.17 H new ATOM 356 N SER C 27 3.383 4.772 -1.118 1.00 0.16 N ATOM 357 CA SER C 27 3.843 3.438 -0.762 1.00 0.21 C ATOM 358 C SER C 27 5.203 3.505 -0.078 1.00 0.22 C ATOM 359 O SER C 27 5.499 2.724 0.813 1.00 0.29 O ATOM 360 CB SER C 27 3.932 2.559 -2.015 1.00 0.26 C ATOM 361 OG SER C 27 4.386 1.251 -1.704 1.00 1.03 O ATOM 0 H SER C 27 3.346 4.946 -2.122 1.00 0.16 H new ATOM 0 HA SER C 27 3.125 3.000 -0.069 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.953 2.502 -2.490 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.609 3.018 -2.735 1.00 0.26 H new ATOM 0 HG SER C 27 4.732 0.823 -2.515 1.00 1.03 H new ATOM 367 N ARG C 28 6.022 4.455 -0.491 1.00 0.20 N ATOM 368 CA ARG C 28 7.368 4.574 0.043 1.00 0.25 C ATOM 369 C ARG C 28 7.357 5.153 1.452 1.00 0.23 C ATOM 370 O ARG C 28 8.191 4.801 2.286 1.00 0.31 O ATOM 371 CB ARG C 28 8.218 5.437 -0.884 1.00 0.33 C ATOM 372 CG ARG C 28 8.518 4.772 -2.218 1.00 0.42 C ATOM 373 CD ARG C 28 9.161 5.738 -3.196 1.00 0.57 C ATOM 374 NE ARG C 28 10.484 6.174 -2.754 1.00 1.30 N ATOM 375 CZ ARG C 28 11.157 7.184 -3.303 1.00 1.57 C ATOM 376 NH1 ARG C 28 10.634 7.863 -4.322 1.00 1.41 N ATOM 377 NH2 ARG C 28 12.351 7.518 -2.835 1.00 2.57 N ATOM 0 H ARG C 28 5.780 5.154 -1.193 1.00 0.20 H new ATOM 0 HA ARG C 28 7.803 3.576 0.101 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.703 6.381 -1.064 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.157 5.677 -0.386 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.180 3.921 -2.059 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.594 4.382 -2.646 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.245 5.261 -4.172 1.00 0.57 H new ATOM 0 HD3 ARG C 28 8.517 6.608 -3.321 1.00 0.57 H new ATOM 0 HE ARG C 28 10.918 5.675 -1.978 1.00 1.30 H new ATOM 0 HH11 ARG C 28 9.715 7.610 -4.685 1.00 1.41 H new ATOM 0 HH12 ARG C 28 11.153 8.636 -4.740 1.00 1.41 H new ATOM 0 HH21 ARG C 28 12.755 7.002 -2.054 1.00 2.57 H new ATOM 0 HH22 ARG C 28 12.866 8.291 -3.256 1.00 2.57 H new ATOM 391 N VAL C 29 6.406 6.035 1.723 1.00 0.20 N ATOM 392 CA VAL C 29 6.335 6.694 3.019 1.00 0.25 C ATOM 393 C VAL C 29 5.499 5.911 4.035 1.00 0.22 C ATOM 394 O VAL C 29 5.771 5.972 5.236 1.00 0.31 O ATOM 395 CB VAL C 29 5.797 8.134 2.891 1.00 0.31 C ATOM 396 CG1 VAL C 29 6.769 8.989 2.097 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.426 8.153 2.236 1.00 0.89 C ATOM 0 H VAL C 29 5.676 6.310 1.066 1.00 0.20 H new ATOM 0 HA VAL C 29 7.358 6.731 3.394 1.00 0.25 H new ATOM 0 HB VAL C 29 5.697 8.547 3.895 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.378 10.003 2.014 1.00 1.04 H new ATOM 0 HG12 VAL C 29 7.733 9.013 2.606 1.00 1.04 H new ATOM 0 HG13 VAL C 29 6.895 8.566 1.100 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.073 9.182 2.160 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.493 7.718 1.239 1.00 0.89 H new ATOM 0 HG23 VAL C 29 3.727 7.573 2.839 1.00 0.89 H new ATOM 407 N PHE C 30 4.491 5.178 3.566 1.00 0.15 N ATOM 408 CA PHE C 30 3.644 4.382 4.458 1.00 0.17 C ATOM 409 C PHE C 30 3.326 3.025 3.836 1.00 0.17 C ATOM 410 O PHE C 30 2.165 2.706 3.592 1.00 0.25 O ATOM 411 CB PHE C 30 2.328 5.113 4.772 1.00 0.20 C ATOM 412 CG PHE C 30 2.493 6.419 5.501 1.00 0.32 C ATOM 413 CD1 PHE C 30 2.893 6.445 6.830 1.00 0.47 C ATOM 414 CD2 PHE C 30 2.260 7.624 4.854 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.050 7.646 7.497 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.418 8.825 5.518 1.00 0.54 C ATOM 417 CZ PHE C 30 2.783 8.830 6.855 1.00 0.62 C ATOM 0 H PHE C 30 4.240 5.117 2.579 1.00 0.15 H new ATOM 0 HA PHE C 30 4.199 4.234 5.385 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.799 5.299 3.837 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.697 4.456 5.370 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.084 5.517 7.349 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.951 7.623 3.819 1.00 0.41 H new ATOM 0 HE1 PHE C 30 3.383 7.653 8.524 1.00 0.61 H new ATOM 0 HE2 PHE C 30 2.258 9.757 4.997 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.857 9.764 7.391 1.00 0.62 H new ATOM 427 N HIS C 31 4.359 2.231 3.582 1.00 0.17 N ATOM 428 CA HIS C 31 4.179 0.940 2.923 1.00 0.20 C ATOM 429 C HIS C 31 3.459 -0.060 3.817 1.00 0.22 C ATOM 430 O HIS C 31 2.465 -0.642 3.415 1.00 0.25 O ATOM 431 CB HIS C 31 5.529 0.359 2.496 1.00 0.26 C ATOM 432 CG HIS C 31 5.421 -0.901 1.680 1.00 0.28 C ATOM 433 ND1 HIS C 31 4.997 -0.940 0.369 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.712 -2.185 2.016 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.042 -2.219 -0.041 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.473 -3.015 0.921 1.00 0.37 N ATOM 0 H HIS C 31 5.325 2.455 3.820 1.00 0.17 H new ATOM 0 HA HIS C 31 3.562 1.117 2.042 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.070 1.109 1.918 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.123 0.153 3.387 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.702 -0.140 -0.191 1.00 0.34 H new ATOM 0 HD2 HIS C 31 6.072 -2.512 2.980 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.762 -2.553 -1.029 1.00 0.38 H new ATOM 444 N GLU C 32 3.930 -0.225 5.042 1.00 0.27 N ATOM 445 CA GLU C 32 3.404 -1.265 5.916 1.00 0.33 C ATOM 446 C GLU C 32 1.974 -0.935 6.320 1.00 0.35 C ATOM 447 O GLU C 32 1.091 -1.791 6.300 1.00 0.41 O ATOM 448 CB GLU C 32 4.279 -1.416 7.155 1.00 0.42 C ATOM 449 CG GLU C 32 3.852 -2.560 8.058 1.00 0.90 C ATOM 450 CD GLU C 32 4.662 -2.630 9.330 1.00 1.72 C ATOM 451 OE1 GLU C 32 4.477 -1.762 10.207 1.00 2.56 O ATOM 452 OE2 GLU C 32 5.488 -3.558 9.464 1.00 2.15 O ATOM 0 H GLU C 32 4.671 0.343 5.453 1.00 0.27 H new ATOM 0 HA GLU C 32 3.409 -2.210 5.373 1.00 0.33 H new ATOM 0 HB2 GLU C 32 5.312 -1.574 6.844 1.00 0.42 H new ATOM 0 HB3 GLU C 32 4.256 -0.486 7.723 1.00 0.42 H new ATOM 0 HG2 GLU C 32 2.798 -2.445 8.309 1.00 0.90 H new ATOM 0 HG3 GLU C 32 3.950 -3.501 7.517 1.00 0.90 H new ATOM 459 N ASP C 33 1.762 0.329 6.653 1.00 0.35 N ATOM 460 CA ASP C 33 0.446 0.828 7.039 1.00 0.39 C ATOM 461 C ASP C 33 -0.528 0.726 5.872 1.00 0.38 C ATOM 462 O ASP C 33 -1.742 0.692 6.059 1.00 0.44 O ATOM 463 CB ASP C 33 0.544 2.280 7.516 1.00 0.42 C ATOM 464 CG ASP C 33 1.330 2.425 8.805 1.00 0.88 C ATOM 465 OD1 ASP C 33 2.557 2.195 8.791 1.00 1.33 O ATOM 466 OD2 ASP C 33 0.725 2.762 9.846 1.00 1.28 O ATOM 0 H ASP C 33 2.494 1.039 6.664 1.00 0.35 H new ATOM 0 HA ASP C 33 0.074 0.213 7.859 1.00 0.39 H new ATOM 0 HB2 ASP C 33 1.016 2.882 6.739 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -0.460 2.678 7.662 1.00 0.42 H new ATOM 471 N CYS C 34 0.018 0.691 4.667 1.00 0.32 N ATOM 472 CA CYS C 34 -0.784 0.616 3.454 1.00 0.34 C ATOM 473 C CYS C 34 -1.520 -0.720 3.362 1.00 0.45 C ATOM 474 O CYS C 34 -2.594 -0.808 2.770 1.00 0.71 O ATOM 475 CB CYS C 34 0.108 0.798 2.226 1.00 0.37 C ATOM 476 SG CYS C 34 -0.798 1.164 0.698 1.00 1.35 S ATOM 0 H CYS C 34 1.024 0.714 4.501 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.525 1.415 3.489 1.00 0.34 H new ATOM 0 HB2 CYS C 34 0.813 1.606 2.420 1.00 0.37 H new ATOM 0 HB3 CYS C 34 0.695 -0.109 2.079 1.00 0.37 H new ATOM 481 N HIS C 35 -0.946 -1.758 3.960 1.00 0.36 N ATOM 482 CA HIS C 35 -1.537 -3.089 3.896 1.00 0.44 C ATOM 483 C HIS C 35 -2.285 -3.401 5.189 1.00 0.54 C ATOM 484 O HIS C 35 -2.790 -4.507 5.375 1.00 0.71 O ATOM 485 CB HIS C 35 -0.457 -4.159 3.662 1.00 0.37 C ATOM 486 CG HIS C 35 0.498 -3.845 2.547 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.300 -4.181 1.224 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.680 -3.189 2.591 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.356 -3.732 0.528 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.224 -3.117 1.313 1.00 0.39 N ATOM 0 H HIS C 35 -0.077 -1.704 4.492 1.00 0.36 H new ATOM 0 HA HIS C 35 -2.236 -3.104 3.060 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.111 -4.292 4.583 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.945 -5.110 3.448 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.504 -4.680 0.843 1.00 0.36 H new ATOM 0 HD2 HIS C 35 2.133 -2.783 3.483 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.481 -3.857 -0.537 1.00 0.38 H new ATOM 498 N ILE C 36 -2.353 -2.421 6.081 1.00 0.60 N ATOM 499 CA ILE C 36 -2.925 -2.631 7.403 1.00 0.78 C ATOM 500 C ILE C 36 -3.859 -1.480 7.794 1.00 0.98 C ATOM 501 O ILE C 36 -3.399 -0.367 8.042 1.00 1.18 O ATOM 502 CB ILE C 36 -1.814 -2.757 8.473 1.00 0.99 C ATOM 503 CG1 ILE C 36 -0.848 -3.894 8.120 1.00 1.04 C ATOM 504 CG2 ILE C 36 -2.422 -2.988 9.848 1.00 1.49 C ATOM 505 CD1 ILE C 36 0.322 -4.017 9.073 1.00 1.31 C ATOM 0 H ILE C 36 -2.019 -1.472 5.912 1.00 0.60 H new ATOM 0 HA ILE C 36 -3.497 -3.558 7.359 1.00 0.78 H new ATOM 0 HB ILE C 36 -1.253 -1.823 8.493 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -1.397 -4.835 8.110 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -0.468 -3.736 7.111 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -1.626 -3.074 10.588 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -3.068 -2.149 10.106 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -3.008 -3.907 9.837 1.00 1.49 H new ATOM 0 HD11 ILE C 36 0.961 -4.842 8.759 1.00 1.31 H new ATOM 0 HD12 ILE C 36 0.896 -3.090 9.066 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -0.048 -4.207 10.081 1.00 1.31 H new ATOM 517 N PRO C 37 -5.182 -1.711 7.848 1.00 1.05 N ATOM 518 CA PRO C 37 -5.811 -2.974 7.469 1.00 0.99 C ATOM 519 C PRO C 37 -6.214 -2.994 5.993 1.00 1.12 C ATOM 520 O PRO C 37 -6.559 -1.959 5.420 1.00 1.33 O ATOM 521 CB PRO C 37 -7.048 -2.988 8.364 1.00 1.21 C ATOM 522 CG PRO C 37 -7.451 -1.552 8.459 1.00 1.36 C ATOM 523 CD PRO C 37 -6.184 -0.738 8.322 1.00 1.37 C ATOM 0 HA PRO C 37 -5.154 -3.835 7.591 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -7.843 -3.597 7.934 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -6.824 -3.404 9.346 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -8.163 -1.296 7.674 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -7.941 -1.349 9.411 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -6.311 0.081 7.614 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -5.890 -0.294 9.273 1.00 1.37 H new ATOM 531 N PRO C 38 -6.175 -4.172 5.355 1.00 1.25 N ATOM 532 CA PRO C 38 -6.527 -4.313 3.942 1.00 1.62 C ATOM 533 C PRO C 38 -8.033 -4.431 3.721 1.00 1.90 C ATOM 534 O PRO C 38 -8.503 -4.524 2.586 1.00 2.49 O ATOM 535 CB PRO C 38 -5.818 -5.603 3.546 1.00 1.84 C ATOM 536 CG PRO C 38 -5.824 -6.427 4.790 1.00 1.65 C ATOM 537 CD PRO C 38 -5.760 -5.458 5.949 1.00 1.28 C ATOM 0 HA PRO C 38 -6.232 -3.445 3.353 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -6.338 -6.108 2.732 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -4.802 -5.409 3.203 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -6.724 -7.039 4.845 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -4.974 -7.109 4.807 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -6.425 -5.758 6.759 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -4.755 -5.400 6.367 1.00 1.28 H new ATOM 545 N VAL C 39 -8.787 -4.420 4.810 1.00 1.84 N ATOM 546 CA VAL C 39 -10.234 -4.537 4.733 1.00 2.19 C ATOM 547 C VAL C 39 -10.850 -3.221 4.281 1.00 2.54 C ATOM 548 O VAL C 39 -10.284 -2.148 4.517 1.00 3.09 O ATOM 549 CB VAL C 39 -10.852 -4.969 6.076 1.00 2.81 C ATOM 550 CG1 VAL C 39 -10.291 -6.314 6.504 1.00 3.38 C ATOM 551 CG2 VAL C 39 -10.615 -3.918 7.150 1.00 3.37 C ATOM 0 H VAL C 39 -8.420 -4.331 5.758 1.00 1.84 H new ATOM 0 HA VAL C 39 -10.455 -5.313 4.000 1.00 2.19 H new ATOM 0 HB VAL C 39 -11.929 -5.069 5.941 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -10.736 -6.608 7.455 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -10.524 -7.063 5.747 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -9.210 -6.238 6.618 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -11.062 -4.249 8.088 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -9.543 -3.775 7.289 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -11.070 -2.976 6.844 1.00 3.37 H new ATOM 561 N GLU C 40 -11.999 -3.321 3.616 1.00 2.95 N ATOM 562 CA GLU C 40 -12.674 -2.167 3.028 1.00 3.83 C ATOM 563 C GLU C 40 -11.752 -1.488 2.017 1.00 4.07 C ATOM 564 O GLU C 40 -11.848 -0.287 1.763 1.00 4.86 O ATOM 565 CB GLU C 40 -13.115 -1.174 4.110 1.00 4.77 C ATOM 566 CG GLU C 40 -14.217 -0.231 3.653 1.00 5.29 C ATOM 567 CD GLU C 40 -15.508 -0.964 3.354 1.00 5.77 C ATOM 568 OE1 GLU C 40 -16.329 -1.126 4.279 1.00 6.04 O ATOM 569 OE2 GLU C 40 -15.710 -1.385 2.195 1.00 6.17 O ATOM 0 H GLU C 40 -12.488 -4.204 3.470 1.00 2.95 H new ATOM 0 HA GLU C 40 -13.570 -2.515 2.514 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -13.461 -1.729 4.982 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -12.253 -0.587 4.427 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -14.396 0.517 4.425 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -13.889 0.303 2.761 1.00 5.29 H new ATOM 576 N ALA C 41 -10.854 -2.271 1.444 1.00 3.75 N ATOM 577 CA ALA C 41 -9.882 -1.750 0.501 1.00 4.31 C ATOM 578 C ALA C 41 -9.679 -2.716 -0.657 1.00 3.91 C ATOM 579 O ALA C 41 -9.380 -2.298 -1.777 1.00 4.35 O ATOM 580 CB ALA C 41 -8.562 -1.464 1.202 1.00 5.04 C ATOM 0 H ALA C 41 -10.779 -3.273 1.617 1.00 3.75 H new ATOM 0 HA ALA C 41 -10.266 -0.814 0.095 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -7.844 -1.074 0.481 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -8.721 -0.728 1.990 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -8.175 -2.385 1.638 1.00 5.04 H new ATOM 586 N GLU C 42 -9.862 -4.004 -0.390 1.00 3.45 N ATOM 587 CA GLU C 42 -9.740 -5.029 -1.423 1.00 3.39 C ATOM 588 C GLU C 42 -11.028 -5.093 -2.240 1.00 3.01 C ATOM 589 O GLU C 42 -11.659 -6.146 -2.357 1.00 3.48 O ATOM 590 CB GLU C 42 -9.451 -6.398 -0.793 1.00 3.87 C ATOM 591 CG GLU C 42 -8.156 -6.450 0.001 1.00 4.45 C ATOM 592 CD GLU C 42 -7.929 -7.798 0.654 1.00 4.95 C ATOM 593 OE1 GLU C 42 -8.594 -8.091 1.669 1.00 5.25 O ATOM 594 OE2 GLU C 42 -7.081 -8.573 0.162 1.00 5.36 O ATOM 0 H GLU C 42 -10.096 -4.365 0.535 1.00 3.45 H new ATOM 0 HA GLU C 42 -8.909 -4.768 -2.078 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -10.279 -6.667 -0.137 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -9.412 -7.149 -1.582 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -7.319 -6.225 -0.660 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -8.173 -5.676 0.769 1.00 4.45 H new ATOM 601 N ARG C 43 -11.420 -3.955 -2.799 1.00 2.70 N ATOM 602 CA ARG C 43 -12.693 -3.857 -3.500 1.00 2.78 C ATOM 603 C ARG C 43 -12.493 -3.634 -4.995 1.00 2.37 C ATOM 604 O ARG C 43 -13.449 -3.338 -5.711 1.00 2.81 O ATOM 605 CB ARG C 43 -13.549 -2.730 -2.907 1.00 3.51 C ATOM 606 CG ARG C 43 -13.723 -2.828 -1.398 1.00 4.14 C ATOM 607 CD ARG C 43 -14.767 -1.849 -0.885 1.00 4.90 C ATOM 608 NE ARG C 43 -14.502 -0.476 -1.313 1.00 5.50 N ATOM 609 CZ ARG C 43 -15.083 0.596 -0.774 1.00 6.34 C ATOM 610 NH1 ARG C 43 -15.848 0.473 0.302 1.00 6.70 N ATOM 611 NH2 ARG C 43 -14.864 1.797 -1.283 1.00 7.08 N ATOM 0 H ARG C 43 -10.878 -3.091 -2.781 1.00 2.70 H new ATOM 0 HA ARG C 43 -13.214 -4.805 -3.369 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -13.092 -1.771 -3.150 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -14.531 -2.744 -3.379 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -14.015 -3.844 -1.131 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -12.769 -2.632 -0.909 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -15.752 -2.153 -1.239 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -14.794 -1.888 0.204 1.00 4.90 H new ATOM 0 HE ARG C 43 -13.833 -0.330 -2.069 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -15.994 -0.445 0.721 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -16.290 1.297 0.710 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -14.249 1.905 -2.090 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -15.310 2.616 -0.869 1.00 7.08 H new ATOM 625 N THR C 44 -11.240 -3.796 -5.442 1.00 2.06 N ATOM 626 CA THR C 44 -10.828 -3.653 -6.854 1.00 2.06 C ATOM 627 C THR C 44 -11.146 -2.270 -7.446 1.00 2.16 C ATOM 628 O THR C 44 -12.025 -1.553 -6.969 1.00 2.44 O ATOM 629 CB THR C 44 -11.415 -4.766 -7.776 1.00 2.52 C ATOM 630 OG1 THR C 44 -12.809 -4.984 -7.521 1.00 2.71 O ATOM 631 CG2 THR C 44 -10.653 -6.072 -7.606 1.00 3.35 C ATOM 0 H THR C 44 -10.465 -4.035 -4.823 1.00 2.06 H new ATOM 0 HA THR C 44 -9.744 -3.765 -6.828 1.00 2.06 H new ATOM 0 HB THR C 44 -11.304 -4.420 -8.804 1.00 2.52 H new ATOM 0 HG1 THR C 44 -13.202 -4.172 -7.139 1.00 2.71 H new ATOM 0 HG21 THR C 44 -11.082 -6.831 -8.260 1.00 3.35 H new ATOM 0 HG22 THR C 44 -9.606 -5.919 -7.866 1.00 3.35 H new ATOM 0 HG23 THR C 44 -10.725 -6.403 -6.570 1.00 3.35 H new ATOM 639 N PRO C 45 -10.385 -1.846 -8.471 1.00 2.33 N ATOM 640 CA PRO C 45 -9.172 -2.537 -8.919 1.00 2.39 C ATOM 641 C PRO C 45 -7.918 -2.039 -8.199 1.00 2.07 C ATOM 642 O PRO C 45 -6.991 -2.807 -7.940 1.00 2.57 O ATOM 643 CB PRO C 45 -9.120 -2.176 -10.403 1.00 3.07 C ATOM 644 CG PRO C 45 -9.728 -0.812 -10.487 1.00 3.27 C ATOM 645 CD PRO C 45 -10.694 -0.683 -9.326 1.00 2.88 C ATOM 0 HA PRO C 45 -9.200 -3.608 -8.717 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -8.095 -2.176 -10.774 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -9.677 -2.895 -11.005 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -8.957 -0.043 -10.434 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -10.247 -0.679 -11.436 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -10.550 0.255 -8.790 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -11.730 -0.701 -9.665 1.00 2.88 H new ATOM 653 N TRP C 46 -7.908 -0.752 -7.877 1.00 1.46 N ATOM 654 CA TRP C 46 -6.779 -0.114 -7.216 1.00 1.16 C ATOM 655 C TRP C 46 -7.213 1.253 -6.690 1.00 0.93 C ATOM 656 O TRP C 46 -8.053 1.915 -7.301 1.00 1.34 O ATOM 657 CB TRP C 46 -5.603 0.040 -8.194 1.00 1.27 C ATOM 658 CG TRP C 46 -4.360 0.596 -7.568 1.00 1.17 C ATOM 659 CD1 TRP C 46 -3.394 -0.105 -6.905 1.00 1.48 C ATOM 660 CD2 TRP C 46 -3.942 1.970 -7.550 1.00 1.05 C ATOM 661 NE1 TRP C 46 -2.406 0.745 -6.474 1.00 1.60 N ATOM 662 CE2 TRP C 46 -2.718 2.024 -6.859 1.00 1.34 C ATOM 663 CE3 TRP C 46 -4.485 3.157 -8.053 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -2.029 3.217 -6.658 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -3.799 4.340 -7.852 1.00 1.14 C ATOM 666 CH2 TRP C 46 -2.583 4.363 -7.160 1.00 1.35 C ATOM 0 H TRP C 46 -8.686 -0.120 -8.068 1.00 1.46 H new ATOM 0 HA TRP C 46 -6.450 -0.735 -6.383 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -5.375 -0.933 -8.628 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -5.908 0.691 -9.013 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -3.406 -1.173 -6.743 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -1.574 0.470 -5.952 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -5.423 3.149 -8.588 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -1.090 3.237 -6.125 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -4.209 5.263 -8.236 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -2.072 5.304 -7.019 1.00 1.35 H new ATOM 677 N ASN C 47 -6.652 1.667 -5.563 1.00 0.83 N ATOM 678 CA ASN C 47 -7.030 2.923 -4.928 1.00 0.68 C ATOM 679 C ASN C 47 -6.021 3.268 -3.843 1.00 0.56 C ATOM 680 O ASN C 47 -5.477 2.373 -3.208 1.00 0.75 O ATOM 681 CB ASN C 47 -8.429 2.794 -4.312 1.00 0.92 C ATOM 682 CG ASN C 47 -8.879 4.041 -3.573 1.00 1.64 C ATOM 683 OD1 ASN C 47 -8.561 5.166 -3.961 1.00 2.49 O ATOM 684 ND2 ASN C 47 -9.608 3.846 -2.484 1.00 2.18 N ATOM 0 H ASN C 47 -5.928 1.148 -5.066 1.00 0.83 H new ATOM 0 HA ASN C 47 -7.042 3.716 -5.676 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -9.146 2.570 -5.101 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -8.438 1.949 -3.623 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -9.927 4.644 -1.934 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -9.851 2.898 -2.196 1.00 2.18 H new ATOM 691 N CYS C 48 -5.758 4.551 -3.646 1.00 0.39 N ATOM 692 CA CYS C 48 -4.876 4.986 -2.575 1.00 0.28 C ATOM 693 C CYS C 48 -5.707 5.534 -1.425 1.00 0.25 C ATOM 694 O CYS C 48 -6.193 6.668 -1.477 1.00 0.27 O ATOM 695 CB CYS C 48 -3.894 6.044 -3.078 1.00 0.24 C ATOM 696 SG CYS C 48 -2.672 6.592 -1.854 1.00 0.19 S ATOM 0 H CYS C 48 -6.142 5.307 -4.213 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.297 4.132 -2.224 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.366 5.646 -3.945 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.459 6.911 -3.419 1.00 0.24 H new ATOM 701 N ILE C 49 -5.868 4.717 -0.391 1.00 0.27 N ATOM 702 CA ILE C 49 -6.713 5.064 0.747 1.00 0.34 C ATOM 703 C ILE C 49 -6.245 6.345 1.432 1.00 0.35 C ATOM 704 O ILE C 49 -7.061 7.154 1.875 1.00 0.46 O ATOM 705 CB ILE C 49 -6.783 3.915 1.787 1.00 0.39 C ATOM 706 CG1 ILE C 49 -5.373 3.434 2.168 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.631 2.761 1.257 1.00 0.46 C ATOM 708 CD1 ILE C 49 -5.360 2.297 3.169 1.00 0.47 C ATOM 0 H ILE C 49 -5.421 3.803 -0.317 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.712 5.229 0.344 1.00 0.34 H new ATOM 0 HB ILE C 49 -7.260 4.299 2.689 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.852 3.115 1.265 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.813 4.273 2.580 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.668 1.965 2.001 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.642 3.115 1.054 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -7.190 2.378 0.337 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -4.330 2.015 3.386 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.850 2.616 4.089 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.891 1.440 2.753 1.00 0.47 H new ATOM 720 N PHE C 50 -4.935 6.549 1.489 1.00 0.30 N ATOM 721 CA PHE C 50 -4.389 7.720 2.166 1.00 0.37 C ATOM 722 C PHE C 50 -4.650 8.993 1.366 1.00 0.40 C ATOM 723 O PHE C 50 -4.889 10.048 1.943 1.00 0.57 O ATOM 724 CB PHE C 50 -2.890 7.559 2.436 1.00 0.39 C ATOM 725 CG PHE C 50 -2.558 6.398 3.334 1.00 0.49 C ATOM 726 CD1 PHE C 50 -2.878 6.431 4.683 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.924 5.274 2.831 1.00 0.60 C ATOM 728 CE1 PHE C 50 -2.575 5.367 5.509 1.00 0.91 C ATOM 729 CE2 PHE C 50 -1.618 4.207 3.652 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.943 4.252 4.993 1.00 0.89 C ATOM 0 H PHE C 50 -4.237 5.927 1.080 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.901 7.807 3.125 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.370 7.432 1.486 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.511 8.476 2.887 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -3.371 7.300 5.093 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.666 5.232 1.783 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -2.832 5.406 6.557 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -1.124 3.337 3.245 1.00 0.78 H new ATOM 0 HZ PHE C 50 -1.704 3.418 5.637 1.00 0.89 H new ATOM 740 N CYS C 51 -4.623 8.895 0.041 1.00 0.27 N ATOM 741 CA CYS C 51 -4.903 10.052 -0.807 1.00 0.31 C ATOM 742 C CYS C 51 -6.374 10.453 -0.720 1.00 0.46 C ATOM 743 O CYS C 51 -6.721 11.609 -0.952 1.00 0.57 O ATOM 744 CB CYS C 51 -4.506 9.797 -2.268 1.00 0.24 C ATOM 745 SG CYS C 51 -2.795 10.247 -2.669 1.00 0.29 S ATOM 0 H CYS C 51 -4.412 8.036 -0.467 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.295 10.876 -0.434 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.653 8.741 -2.493 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.178 10.358 -2.918 1.00 0.24 H new ATOM 750 N ARG C 52 -7.241 9.503 -0.393 1.00 0.53 N ATOM 751 CA ARG C 52 -8.655 9.813 -0.234 1.00 0.75 C ATOM 752 C ARG C 52 -8.918 10.376 1.156 1.00 0.88 C ATOM 753 O ARG C 52 -9.744 11.269 1.328 1.00 1.08 O ATOM 754 CB ARG C 52 -9.530 8.583 -0.470 1.00 0.91 C ATOM 755 CG ARG C 52 -9.316 7.917 -1.818 1.00 1.41 C ATOM 756 CD ARG C 52 -10.522 7.085 -2.217 1.00 1.99 C ATOM 757 NE ARG C 52 -11.004 6.244 -1.119 1.00 2.73 N ATOM 758 CZ ARG C 52 -12.195 5.645 -1.109 1.00 3.62 C ATOM 759 NH1 ARG C 52 -12.995 5.739 -2.162 1.00 3.97 N ATOM 760 NH2 ARG C 52 -12.580 4.942 -0.054 1.00 4.55 N ATOM 0 H ARG C 52 -6.995 8.526 -0.235 1.00 0.53 H new ATOM 0 HA ARG C 52 -8.915 10.561 -0.983 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -9.334 7.855 0.318 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -10.577 8.873 -0.383 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -9.128 8.677 -2.576 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -8.431 7.282 -1.777 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -11.324 7.746 -2.545 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -10.261 6.455 -3.067 1.00 1.99 H new ATOM 0 HE ARG C 52 -10.392 6.109 -0.314 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -12.700 6.270 -2.981 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -13.906 5.280 -2.153 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -11.964 4.857 0.755 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -13.492 4.485 -0.051 1.00 4.55 H new ATOM 774 N MET C 53 -8.207 9.847 2.145 1.00 0.86 N ATOM 775 CA MET C 53 -8.320 10.332 3.516 1.00 1.07 C ATOM 776 C MET C 53 -7.692 11.713 3.642 1.00 1.75 C ATOM 777 O MET C 53 -8.197 12.581 4.353 1.00 2.25 O ATOM 778 CB MET C 53 -7.641 9.365 4.495 1.00 1.66 C ATOM 779 CG MET C 53 -8.370 8.041 4.664 1.00 2.21 C ATOM 780 SD MET C 53 -9.975 8.228 5.463 1.00 3.38 S ATOM 781 CE MET C 53 -10.531 6.526 5.498 1.00 3.99 C ATOM 0 H MET C 53 -7.545 9.081 2.023 1.00 0.86 H new ATOM 0 HA MET C 53 -9.379 10.395 3.765 1.00 1.07 H new ATOM 0 HB2 MET C 53 -6.626 9.168 4.149 1.00 1.66 H new ATOM 0 HB3 MET C 53 -7.558 9.849 5.468 1.00 1.66 H new ATOM 0 HG2 MET C 53 -8.507 7.579 3.686 1.00 2.21 H new ATOM 0 HG3 MET C 53 -7.752 7.363 5.253 1.00 2.21 H new ATOM 0 HE1 MET C 53 -11.515 6.474 5.965 1.00 3.99 H new ATOM 0 HE2 MET C 53 -10.592 6.142 4.480 1.00 3.99 H new ATOM 0 HE3 MET C 53 -9.825 5.924 6.071 1.00 3.99 H new ATOM 791 N LYS C 54 -6.588 11.907 2.945 1.00 2.39 N ATOM 792 CA LYS C 54 -5.872 13.168 2.972 1.00 3.47 C ATOM 793 C LYS C 54 -5.813 13.766 1.570 1.00 4.06 C ATOM 794 O LYS C 54 -4.753 13.797 0.938 1.00 4.54 O ATOM 795 CB LYS C 54 -4.453 12.961 3.505 1.00 4.30 C ATOM 796 CG LYS C 54 -3.693 14.259 3.725 1.00 4.89 C ATOM 797 CD LYS C 54 -2.198 14.019 3.863 1.00 5.90 C ATOM 798 CE LYS C 54 -1.586 13.544 2.550 1.00 6.69 C ATOM 799 NZ LYS C 54 -1.851 14.496 1.437 1.00 7.40 N ATOM 0 H LYS C 54 -6.164 11.198 2.347 1.00 2.39 H new ATOM 0 HA LYS C 54 -6.402 13.855 3.632 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -4.503 12.414 4.447 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -3.897 12.338 2.804 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -3.877 14.935 2.890 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -4.067 14.752 4.622 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -1.708 14.939 4.182 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -2.018 13.276 4.640 1.00 5.90 H new ATOM 0 HE2 LYS C 54 -0.510 13.422 2.674 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -1.991 12.565 2.294 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -2.535 14.076 0.776 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 -2.240 15.380 1.822 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -0.963 14.698 0.934 1.00 7.40 H new ATOM 813 N GLU C 55 -6.953 14.222 1.075 1.00 4.51 N ATOM 814 CA GLU C 55 -7.006 14.817 -0.249 1.00 5.50 C ATOM 815 C GLU C 55 -6.452 16.239 -0.219 1.00 6.29 C ATOM 816 O GLU C 55 -7.115 17.180 0.224 1.00 6.66 O ATOM 817 CB GLU C 55 -8.432 14.798 -0.811 1.00 5.86 C ATOM 818 CG GLU C 55 -9.478 15.372 0.127 1.00 6.37 C ATOM 819 CD GLU C 55 -10.845 15.437 -0.508 1.00 7.01 C ATOM 820 OE1 GLU C 55 -11.599 14.450 -0.411 1.00 7.31 O ATOM 821 OE2 GLU C 55 -11.170 16.475 -1.125 1.00 7.46 O ATOM 0 H GLU C 55 -7.847 14.192 1.566 1.00 4.51 H new ATOM 0 HA GLU C 55 -6.382 14.218 -0.912 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -8.450 15.360 -1.745 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -8.702 13.770 -1.052 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -9.528 14.762 1.029 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -9.176 16.373 0.436 1.00 6.37 H new ATOM 828 N SER C 56 -5.224 16.382 -0.677 1.00 6.83 N ATOM 829 CA SER C 56 -4.560 17.671 -0.690 1.00 7.85 C ATOM 830 C SER C 56 -4.284 18.097 -2.129 1.00 8.84 C ATOM 831 O SER C 56 -5.216 18.625 -2.781 1.00 9.19 O ATOM 832 CB SER C 56 -3.257 17.588 0.108 1.00 8.01 C ATOM 833 OG SER C 56 -3.467 16.946 1.360 1.00 8.31 O ATOM 834 OXT SER C 56 -3.155 17.882 -2.609 1.00 9.43 O ATOM 0 H SER C 56 -4.662 15.616 -1.048 1.00 6.83 H new ATOM 0 HA SER C 56 -5.205 18.417 -0.226 1.00 7.85 H new ATOM 0 HB2 SER C 56 -2.509 17.040 -0.465 1.00 8.01 H new ATOM 0 HB3 SER C 56 -2.861 18.591 0.271 1.00 8.01 H new ATOM 0 HG SER C 56 -2.737 17.176 1.972 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.506 8.342 -2.777 1.00 0.21 ZN HETATM 842 ZN ZN C 102 3.862 -4.200 0.943 1.00 0.33 ZN