USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 407 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 42 ASN : amide:sc= -1.03 K(o=-1.9,f=-3) USER MOD Set 1.2: A 43 ASN : amide:sc= -0.907 K(o=-1.9,f=-5.9!) USER MOD Set 2.1: A 26 SER OG : rot 120:sc= -1.48 USER MOD Set 2.2: A 28 LYS NZ :NH3+ -159:sc= 0.233 (180deg=0.0113) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.325 X(o=-0.33,f=-0.52) USER MOD Single : A 8 SER OG : rot 74:sc= 0.126 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -53:sc= 1.1 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0129 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 116:sc= 1.16 USER MOD Single : A 22 TYR OH : rot 141:sc= -0.328 USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=0.5) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -1 X(o=-1,f=-0.7) USER MOD Single : A 41 SER OG : rot -34:sc= -0.271 USER MOD Single : A 46 THR OG1 : rot -149:sc= -1.33 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.123 K(o=-0.12,f=-0.8) USER MOD Single : A 58 SER OG : rot 130:sc= 0.197 USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 2 -0.063 -1.098 -3.690 1.00 62.34 N ATOM 24 CA LYS A 2 -0.895 -1.077 -4.887 1.00 52.34 C ATOM 25 C LYS A 2 -0.311 -0.140 -5.940 1.00 25.21 C ATOM 26 O LYS A 2 -1.010 0.299 -6.853 1.00 14.25 O ATOM 27 CB LYS A 2 -2.319 -0.640 -4.535 1.00 71.25 C ATOM 28 CG LYS A 2 -3.341 -0.975 -5.609 1.00 4.04 C ATOM 29 CD LYS A 2 -4.047 -2.288 -5.316 1.00 64.31 C ATOM 30 CE LYS A 2 -5.499 -2.065 -4.925 1.00 34.10 C ATOM 31 NZ LYS A 2 -6.407 -2.130 -6.104 1.00 14.14 N ATOM 0 HA LYS A 2 -0.921 -2.086 -5.298 1.00 52.34 H new ATOM 0 HB2 LYS A 2 -2.616 -1.117 -3.601 1.00 71.25 H new ATOM 0 HB3 LYS A 2 -2.327 0.436 -4.360 1.00 71.25 H new ATOM 0 HG2 LYS A 2 -4.076 -0.173 -5.676 1.00 4.04 H new ATOM 0 HG3 LYS A 2 -2.845 -1.035 -6.578 1.00 4.04 H new ATOM 0 HD2 LYS A 2 -4.000 -2.931 -6.195 1.00 64.31 H new ATOM 0 HD3 LYS A 2 -3.528 -2.809 -4.511 1.00 64.31 H new ATOM 0 HE2 LYS A 2 -5.798 -2.817 -4.194 1.00 34.10 H new ATOM 0 HE3 LYS A 2 -5.600 -1.093 -4.442 1.00 34.10 H new ATOM 0 HZ1 LYS A 2 -7.388 -1.973 -5.796 1.00 14.14 H new ATOM 0 HZ2 LYS A 2 -6.138 -1.396 -6.790 1.00 14.14 H new ATOM 0 HZ3 LYS A 2 -6.330 -3.066 -6.550 1.00 14.14 H new ATOM 45 N LYS A 3 0.977 0.161 -5.808 1.00 31.41 N ATOM 46 CA LYS A 3 1.657 1.043 -6.749 1.00 24.43 C ATOM 47 C LYS A 3 1.899 0.336 -8.079 1.00 5.41 C ATOM 48 O LYS A 3 1.704 0.918 -9.147 1.00 33.34 O ATOM 49 CB LYS A 3 2.988 1.518 -6.162 1.00 44.31 C ATOM 50 CG LYS A 3 2.831 2.501 -5.015 1.00 12.21 C ATOM 51 CD LYS A 3 3.228 1.877 -3.688 1.00 0.35 C ATOM 52 CE LYS A 3 2.415 2.450 -2.537 1.00 12.21 C ATOM 53 NZ LYS A 3 3.285 3.041 -1.483 1.00 0.02 N ATOM 0 H LYS A 3 1.571 -0.193 -5.058 1.00 31.41 H new ATOM 0 HA LYS A 3 1.017 1.907 -6.928 1.00 24.43 H new ATOM 0 HB2 LYS A 3 3.551 0.652 -5.813 1.00 44.31 H new ATOM 0 HB3 LYS A 3 3.578 1.985 -6.951 1.00 44.31 H new ATOM 0 HG2 LYS A 3 3.446 3.381 -5.202 1.00 12.21 H new ATOM 0 HG3 LYS A 3 1.796 2.840 -4.964 1.00 12.21 H new ATOM 0 HD2 LYS A 3 3.084 0.798 -3.735 1.00 0.35 H new ATOM 0 HD3 LYS A 3 4.289 2.049 -3.507 1.00 0.35 H new ATOM 0 HE2 LYS A 3 1.736 3.213 -2.917 1.00 12.21 H new ATOM 0 HE3 LYS A 3 1.799 1.664 -2.101 1.00 12.21 H new ATOM 0 HZ1 LYS A 3 2.693 3.420 -0.717 1.00 0.02 H new ATOM 0 HZ2 LYS A 3 3.916 2.307 -1.102 1.00 0.02 H new ATOM 0 HZ3 LYS A 3 3.854 3.809 -1.893 1.00 0.02 H new ATOM 67 N CYS A 4 2.325 -0.920 -8.008 1.00 32.45 N ATOM 68 CA CYS A 4 2.593 -1.707 -9.206 1.00 14.25 C ATOM 69 C CYS A 4 1.305 -1.974 -9.980 1.00 30.54 C ATOM 70 O CYS A 4 1.340 -2.420 -11.126 1.00 63.21 O ATOM 71 CB CYS A 4 3.261 -3.031 -8.833 1.00 21.54 C ATOM 72 SG CYS A 4 2.357 -3.993 -7.577 1.00 71.11 S ATOM 0 H CYS A 4 2.492 -1.416 -7.132 1.00 32.45 H new ATOM 0 HA CYS A 4 3.267 -1.135 -9.843 1.00 14.25 H new ATOM 0 HB2 CYS A 4 3.368 -3.638 -9.732 1.00 21.54 H new ATOM 0 HB3 CYS A 4 4.266 -2.827 -8.465 1.00 21.54 H new ATOM 77 N GLN A 5 0.171 -1.699 -9.344 1.00 12.31 N ATOM 78 CA GLN A 5 -1.128 -1.910 -9.973 1.00 24.23 C ATOM 79 C GLN A 5 -1.734 -0.587 -10.428 1.00 42.12 C ATOM 80 O GLN A 5 -2.815 -0.201 -9.981 1.00 41.35 O ATOM 81 CB GLN A 5 -2.079 -2.614 -9.003 1.00 41.32 C ATOM 82 CG GLN A 5 -1.405 -3.683 -8.158 1.00 53.13 C ATOM 83 CD GLN A 5 -2.393 -4.677 -7.579 1.00 3.55 C ATOM 84 OE1 GLN A 5 -2.435 -4.893 -6.367 1.00 44.21 O ATOM 85 NE2 GLN A 5 -3.195 -5.287 -8.443 1.00 23.42 N ATOM 0 H GLN A 5 0.125 -1.330 -8.394 1.00 12.31 H new ATOM 0 HA GLN A 5 -0.981 -2.541 -10.849 1.00 24.23 H new ATOM 0 HB2 GLN A 5 -2.528 -1.871 -8.344 1.00 41.32 H new ATOM 0 HB3 GLN A 5 -2.891 -3.069 -9.570 1.00 41.32 H new ATOM 0 HG2 GLN A 5 -0.674 -4.215 -8.767 1.00 53.13 H new ATOM 0 HG3 GLN A 5 -0.856 -3.206 -7.346 1.00 53.13 H new ATOM 0 HE21 GLN A 5 -3.126 -5.077 -9.439 1.00 23.42 H new ATOM 0 HE22 GLN A 5 -3.881 -5.965 -8.111 1.00 23.42 H new ATOM 94 N LEU A 6 -1.031 0.104 -11.319 1.00 14.31 N ATOM 95 CA LEU A 6 -1.500 1.386 -11.835 1.00 71.33 C ATOM 96 C LEU A 6 -1.680 1.330 -13.349 1.00 24.10 C ATOM 97 O LEU A 6 -0.915 0.685 -14.066 1.00 62.51 O ATOM 98 CB LEU A 6 -0.515 2.497 -11.468 1.00 15.04 C ATOM 99 CG LEU A 6 -0.746 3.179 -10.118 1.00 71.25 C ATOM 100 CD1 LEU A 6 -1.810 4.258 -10.241 1.00 14.21 C ATOM 101 CD2 LEU A 6 -1.141 2.155 -9.064 1.00 42.01 C ATOM 0 H LEU A 6 -0.135 -0.201 -11.699 1.00 14.31 H new ATOM 0 HA LEU A 6 -2.467 1.601 -11.380 1.00 71.33 H new ATOM 0 HB2 LEU A 6 0.492 2.079 -11.474 1.00 15.04 H new ATOM 0 HB3 LEU A 6 -0.549 3.258 -12.248 1.00 15.04 H new ATOM 0 HG LEU A 6 0.186 3.650 -9.806 1.00 71.25 H new ATOM 0 HD11 LEU A 6 -1.961 4.732 -9.271 1.00 14.21 H new ATOM 0 HD12 LEU A 6 -1.487 5.006 -10.965 1.00 14.21 H new ATOM 0 HD13 LEU A 6 -2.746 3.810 -10.575 1.00 14.21 H new ATOM 0 HD21 LEU A 6 -1.301 2.658 -8.110 1.00 42.01 H new ATOM 0 HD22 LEU A 6 -2.060 1.655 -9.369 1.00 42.01 H new ATOM 0 HD23 LEU A 6 -0.345 1.418 -8.956 1.00 42.01 H new ATOM 113 N PRO A 7 -2.713 2.024 -13.849 1.00 31.25 N ATOM 114 CA PRO A 7 -3.016 2.071 -15.282 1.00 44.41 C ATOM 115 C PRO A 7 -1.977 2.864 -16.068 1.00 2.43 C ATOM 116 O PRO A 7 -0.911 3.194 -15.548 1.00 42.42 O ATOM 117 CB PRO A 7 -4.375 2.772 -15.335 1.00 14.44 C ATOM 118 CG PRO A 7 -4.428 3.591 -14.091 1.00 43.22 C ATOM 119 CD PRO A 7 -3.666 2.816 -13.052 1.00 64.24 C ATOM 0 HA PRO A 7 -3.016 1.078 -15.731 1.00 44.41 H new ATOM 0 HB2 PRO A 7 -4.464 3.396 -16.224 1.00 14.44 H new ATOM 0 HB3 PRO A 7 -5.191 2.051 -15.369 1.00 14.44 H new ATOM 0 HG2 PRO A 7 -3.982 4.573 -14.251 1.00 43.22 H new ATOM 0 HG3 PRO A 7 -5.458 3.757 -13.776 1.00 43.22 H new ATOM 0 HD2 PRO A 7 -3.154 3.477 -12.353 1.00 64.24 H new ATOM 0 HD3 PRO A 7 -4.325 2.178 -12.463 1.00 64.24 H new ATOM 127 N SER A 8 -2.295 3.167 -17.322 1.00 41.52 N ATOM 128 CA SER A 8 -1.387 3.919 -18.181 1.00 11.33 C ATOM 129 C SER A 8 -1.206 5.344 -17.665 1.00 21.54 C ATOM 130 O SER A 8 -1.847 5.751 -16.695 1.00 62.45 O ATOM 131 CB SER A 8 -1.916 3.948 -19.616 1.00 44.32 C ATOM 132 OG SER A 8 -3.134 3.234 -19.725 1.00 74.34 O ATOM 0 H SER A 8 -3.175 2.904 -17.766 1.00 41.52 H new ATOM 0 HA SER A 8 -0.418 3.420 -18.168 1.00 11.33 H new ATOM 0 HB2 SER A 8 -2.067 4.981 -19.930 1.00 44.32 H new ATOM 0 HB3 SER A 8 -1.176 3.515 -20.289 1.00 44.32 H new ATOM 0 HG SER A 8 -3.857 3.756 -19.319 1.00 74.34 H new ATOM 138 N ASP A 9 -0.328 6.096 -18.319 1.00 73.12 N ATOM 139 CA ASP A 9 -0.062 7.475 -17.928 1.00 52.44 C ATOM 140 C ASP A 9 0.925 8.131 -18.889 1.00 2.44 C ATOM 141 O ASP A 9 1.730 8.973 -18.489 1.00 51.12 O ATOM 142 CB ASP A 9 0.485 7.527 -16.501 1.00 14.21 C ATOM 143 CG ASP A 9 0.056 8.780 -15.762 1.00 31.52 C ATOM 144 OD1 ASP A 9 -1.112 8.840 -15.324 1.00 55.14 O ATOM 145 OD2 ASP A 9 0.889 9.699 -15.620 1.00 70.30 O ATOM 0 H ASP A 9 0.212 5.774 -19.122 1.00 73.12 H new ATOM 0 HA ASP A 9 -1.002 8.026 -17.968 1.00 52.44 H new ATOM 0 HB2 ASP A 9 0.143 6.650 -15.952 1.00 14.21 H new ATOM 0 HB3 ASP A 9 1.574 7.481 -16.530 1.00 14.21 H new ATOM 150 N VAL A 10 0.859 7.739 -20.157 1.00 54.31 N ATOM 151 CA VAL A 10 1.746 8.289 -21.175 1.00 24.13 C ATOM 152 C VAL A 10 1.774 9.812 -21.115 1.00 64.01 C ATOM 153 O VAL A 10 2.795 10.436 -21.403 1.00 13.35 O ATOM 154 CB VAL A 10 1.320 7.849 -22.588 1.00 43.20 C ATOM 155 CG1 VAL A 10 0.022 8.531 -22.991 1.00 13.02 C ATOM 156 CG2 VAL A 10 2.423 8.147 -23.593 1.00 54.12 C ATOM 0 H VAL A 10 0.200 7.042 -20.504 1.00 54.31 H new ATOM 0 HA VAL A 10 2.744 7.902 -20.968 1.00 24.13 H new ATOM 0 HB VAL A 10 1.149 6.773 -22.579 1.00 43.20 H new ATOM 0 HG11 VAL A 10 -0.263 8.208 -23.992 1.00 13.02 H new ATOM 0 HG12 VAL A 10 -0.764 8.263 -22.285 1.00 13.02 H new ATOM 0 HG13 VAL A 10 0.162 9.612 -22.985 1.00 13.02 H new ATOM 0 HG21 VAL A 10 2.106 7.830 -24.586 1.00 54.12 H new ATOM 0 HG22 VAL A 10 2.628 9.218 -23.602 1.00 54.12 H new ATOM 0 HG23 VAL A 10 3.327 7.607 -23.312 1.00 54.12 H new ATOM 166 N GLY A 11 0.645 10.405 -20.739 1.00 3.11 N ATOM 167 CA GLY A 11 0.562 11.851 -20.648 1.00 13.03 C ATOM 168 C GLY A 11 1.057 12.541 -21.903 1.00 72.24 C ATOM 169 O GLY A 11 1.140 11.926 -22.967 1.00 52.31 O ATOM 0 H GLY A 11 -0.213 9.910 -20.496 1.00 3.11 H new ATOM 0 HA2 GLY A 11 -0.472 12.141 -20.461 1.00 13.03 H new ATOM 0 HA3 GLY A 11 1.148 12.192 -19.795 1.00 13.03 H new ATOM 173 N LYS A 12 1.386 13.822 -21.782 1.00 55.41 N ATOM 174 CA LYS A 12 1.875 14.598 -22.916 1.00 33.03 C ATOM 175 C LYS A 12 3.232 15.221 -22.604 1.00 14.13 C ATOM 176 O LYS A 12 3.695 15.186 -21.464 1.00 74.55 O ATOM 177 CB LYS A 12 0.871 15.693 -23.282 1.00 13.30 C ATOM 178 CG LYS A 12 0.160 16.294 -22.081 1.00 65.41 C ATOM 179 CD LYS A 12 -1.163 15.598 -21.811 1.00 12.10 C ATOM 180 CE LYS A 12 -1.910 16.250 -20.657 1.00 70.32 C ATOM 181 NZ LYS A 12 -3.341 15.839 -20.620 1.00 61.21 N ATOM 0 H LYS A 12 1.323 14.346 -20.909 1.00 55.41 H new ATOM 0 HA LYS A 12 1.991 13.923 -23.764 1.00 33.03 H new ATOM 0 HB2 LYS A 12 1.391 16.486 -23.820 1.00 13.30 H new ATOM 0 HB3 LYS A 12 0.128 15.280 -23.964 1.00 13.30 H new ATOM 0 HG2 LYS A 12 0.799 16.216 -21.202 1.00 65.41 H new ATOM 0 HG3 LYS A 12 -0.015 17.356 -22.254 1.00 65.41 H new ATOM 0 HD2 LYS A 12 -1.781 15.627 -22.709 1.00 12.10 H new ATOM 0 HD3 LYS A 12 -0.983 14.548 -21.582 1.00 12.10 H new ATOM 0 HE2 LYS A 12 -1.430 15.981 -19.716 1.00 70.32 H new ATOM 0 HE3 LYS A 12 -1.846 17.334 -20.749 1.00 70.32 H new ATOM 0 HZ1 LYS A 12 -3.815 16.304 -19.820 1.00 61.21 H new ATOM 0 HZ2 LYS A 12 -3.805 16.118 -21.508 1.00 61.21 H new ATOM 0 HZ3 LYS A 12 -3.403 14.807 -20.506 1.00 61.21 H new ATOM 195 N GLY A 13 3.864 15.793 -23.624 1.00 11.20 N ATOM 196 CA GLY A 13 5.161 16.417 -23.437 1.00 53.20 C ATOM 197 C GLY A 13 6.165 15.995 -24.491 1.00 31.40 C ATOM 198 O GLY A 13 5.795 15.429 -25.520 1.00 65.22 O ATOM 0 H GLY A 13 3.501 15.836 -24.576 1.00 11.20 H new ATOM 0 HA2 GLY A 13 5.046 17.501 -23.462 1.00 53.20 H new ATOM 0 HA3 GLY A 13 5.545 16.160 -22.450 1.00 53.20 H new ATOM 202 N LYS A 14 7.439 16.271 -24.236 1.00 63.31 N ATOM 203 CA LYS A 14 8.501 15.916 -25.170 1.00 41.24 C ATOM 204 C LYS A 14 8.378 14.460 -25.607 1.00 21.23 C ATOM 205 O LYS A 14 8.722 14.109 -26.735 1.00 53.11 O ATOM 206 CB LYS A 14 9.871 16.154 -24.532 1.00 2.35 C ATOM 207 CG LYS A 14 10.393 17.568 -24.720 1.00 12.30 C ATOM 208 CD LYS A 14 9.950 18.481 -23.589 1.00 55.52 C ATOM 209 CE LYS A 14 10.646 19.832 -23.658 1.00 22.23 C ATOM 210 NZ LYS A 14 9.833 20.839 -24.394 1.00 62.35 N ATOM 0 H LYS A 14 7.762 16.740 -23.390 1.00 63.31 H new ATOM 0 HA LYS A 14 8.402 16.551 -26.051 1.00 41.24 H new ATOM 0 HB2 LYS A 14 9.808 15.938 -23.465 1.00 2.35 H new ATOM 0 HB3 LYS A 14 10.588 15.452 -24.958 1.00 2.35 H new ATOM 0 HG2 LYS A 14 11.482 17.551 -24.770 1.00 12.30 H new ATOM 0 HG3 LYS A 14 10.036 17.965 -25.670 1.00 12.30 H new ATOM 0 HD2 LYS A 14 8.870 18.624 -23.637 1.00 55.52 H new ATOM 0 HD3 LYS A 14 10.167 18.007 -22.632 1.00 55.52 H new ATOM 0 HE2 LYS A 14 10.841 20.192 -22.648 1.00 22.23 H new ATOM 0 HE3 LYS A 14 11.613 19.718 -24.148 1.00 22.23 H new ATOM 0 HZ1 LYS A 14 10.342 21.745 -24.419 1.00 62.35 H new ATOM 0 HZ2 LYS A 14 9.668 20.508 -25.366 1.00 62.35 H new ATOM 0 HZ3 LYS A 14 8.920 20.968 -23.912 1.00 62.35 H new ATOM 224 N ALA A 15 7.885 13.617 -24.706 1.00 33.52 N ATOM 225 CA ALA A 15 7.713 12.199 -25.000 1.00 1.25 C ATOM 226 C ALA A 15 8.925 11.641 -25.737 1.00 24.31 C ATOM 227 O ALA A 15 8.957 11.613 -26.967 1.00 61.21 O ATOM 228 CB ALA A 15 6.448 11.979 -25.816 1.00 65.33 C ATOM 0 H ALA A 15 7.598 13.891 -23.766 1.00 33.52 H new ATOM 0 HA ALA A 15 7.619 11.665 -24.054 1.00 1.25 H new ATOM 0 HB1 ALA A 15 6.332 10.916 -26.028 1.00 65.33 H new ATOM 0 HB2 ALA A 15 5.585 12.333 -25.252 1.00 65.33 H new ATOM 0 HB3 ALA A 15 6.519 12.531 -26.753 1.00 65.33 H new ATOM 234 N SER A 16 9.922 11.197 -24.977 1.00 50.41 N ATOM 235 CA SER A 16 11.139 10.644 -25.559 1.00 70.30 C ATOM 236 C SER A 16 11.962 9.912 -24.503 1.00 72.21 C ATOM 237 O SER A 16 13.192 9.921 -24.542 1.00 63.42 O ATOM 238 CB SER A 16 11.977 11.755 -26.195 1.00 33.30 C ATOM 239 OG SER A 16 13.163 11.234 -26.769 1.00 60.20 O ATOM 0 H SER A 16 9.910 11.210 -23.957 1.00 50.41 H new ATOM 0 HA SER A 16 10.851 9.930 -26.330 1.00 70.30 H new ATOM 0 HB2 SER A 16 11.391 12.263 -26.961 1.00 33.30 H new ATOM 0 HB3 SER A 16 12.231 12.500 -25.441 1.00 33.30 H new ATOM 0 HG SER A 16 13.642 10.700 -26.102 1.00 60.20 H new ATOM 245 N PHE A 17 11.273 9.279 -23.559 1.00 71.55 N ATOM 246 CA PHE A 17 11.938 8.542 -22.491 1.00 64.13 C ATOM 247 C PHE A 17 11.148 7.290 -22.120 1.00 5.32 C ATOM 248 O PHE A 17 9.943 7.352 -21.876 1.00 31.11 O ATOM 249 CB PHE A 17 12.112 9.433 -21.260 1.00 4.21 C ATOM 250 CG PHE A 17 13.429 9.242 -20.563 1.00 11.13 C ATOM 251 CD1 PHE A 17 13.827 7.985 -20.138 1.00 31.21 C ATOM 252 CD2 PHE A 17 14.268 10.320 -20.332 1.00 4.03 C ATOM 253 CE1 PHE A 17 15.038 7.805 -19.496 1.00 40.34 C ATOM 254 CE2 PHE A 17 15.481 10.147 -19.691 1.00 73.41 C ATOM 255 CZ PHE A 17 15.865 8.888 -19.272 1.00 4.02 C ATOM 0 H PHE A 17 10.254 9.262 -23.512 1.00 71.55 H new ATOM 0 HA PHE A 17 12.920 8.236 -22.851 1.00 64.13 H new ATOM 0 HB2 PHE A 17 12.017 10.476 -21.560 1.00 4.21 H new ATOM 0 HB3 PHE A 17 11.305 9.229 -20.557 1.00 4.21 H new ATOM 0 HD1 PHE A 17 13.183 7.135 -20.310 1.00 31.21 H new ATOM 0 HD2 PHE A 17 13.971 11.307 -20.656 1.00 4.03 H new ATOM 0 HE1 PHE A 17 15.337 6.820 -19.170 1.00 40.34 H new ATOM 0 HE2 PHE A 17 16.127 10.995 -19.518 1.00 73.41 H new ATOM 0 HZ PHE A 17 16.811 8.751 -18.770 1.00 4.02 H new ATOM 265 N THR A 18 11.837 6.154 -22.079 1.00 32.40 N ATOM 266 CA THR A 18 11.201 4.887 -21.739 1.00 60.14 C ATOM 267 C THR A 18 11.338 4.585 -20.252 1.00 30.54 C ATOM 268 O THR A 18 12.433 4.654 -19.693 1.00 33.13 O ATOM 269 CB THR A 18 11.804 3.722 -22.546 1.00 61.42 C ATOM 270 OG1 THR A 18 11.238 2.480 -22.112 1.00 10.24 O ATOM 271 CG2 THR A 18 13.316 3.679 -22.387 1.00 24.53 C ATOM 0 H THR A 18 12.835 6.085 -22.277 1.00 32.40 H new ATOM 0 HA THR A 18 10.145 4.985 -21.991 1.00 60.14 H new ATOM 0 HB THR A 18 11.570 3.879 -23.599 1.00 61.42 H new ATOM 0 HG1 THR A 18 11.625 1.745 -22.631 1.00 10.24 H new ATOM 0 HG21 THR A 18 13.719 2.848 -22.966 1.00 24.53 H new ATOM 0 HG22 THR A 18 13.746 4.614 -22.746 1.00 24.53 H new ATOM 0 HG23 THR A 18 13.568 3.544 -21.335 1.00 24.53 H new ATOM 279 N ARG A 19 10.221 4.248 -19.616 1.00 14.35 N ATOM 280 CA ARG A 19 10.217 3.936 -18.192 1.00 34.55 C ATOM 281 C ARG A 19 9.710 2.517 -17.948 1.00 23.21 C ATOM 282 O ARG A 19 8.956 1.969 -18.752 1.00 40.24 O ATOM 283 CB ARG A 19 9.346 4.937 -17.430 1.00 60.12 C ATOM 284 CG ARG A 19 9.440 6.356 -17.966 1.00 0.22 C ATOM 285 CD ARG A 19 10.862 6.888 -17.887 1.00 45.24 C ATOM 286 NE ARG A 19 10.896 8.340 -17.736 1.00 42.42 N ATOM 287 CZ ARG A 19 11.984 9.018 -17.385 1.00 73.32 C ATOM 288 NH1 ARG A 19 13.121 8.377 -17.151 1.00 13.21 N ATOM 289 NH2 ARG A 19 11.935 10.339 -17.269 1.00 23.44 N ATOM 0 H ARG A 19 9.307 4.184 -20.064 1.00 14.35 H new ATOM 0 HA ARG A 19 11.242 4.006 -17.828 1.00 34.55 H new ATOM 0 HB2 ARG A 19 8.307 4.609 -17.473 1.00 60.12 H new ATOM 0 HB3 ARG A 19 9.638 4.934 -16.380 1.00 60.12 H new ATOM 0 HG2 ARG A 19 9.099 6.378 -19.001 1.00 0.22 H new ATOM 0 HG3 ARG A 19 8.775 7.006 -17.397 1.00 0.22 H new ATOM 0 HD2 ARG A 19 11.376 6.424 -17.045 1.00 45.24 H new ATOM 0 HD3 ARG A 19 11.406 6.605 -18.788 1.00 45.24 H new ATOM 0 HE ARG A 19 10.037 8.863 -17.909 1.00 42.42 H new ATOM 0 HH11 ARG A 19 13.162 7.362 -17.240 1.00 13.21 H new ATOM 0 HH12 ARG A 19 13.955 8.899 -16.882 1.00 13.21 H new ATOM 0 HH21 ARG A 19 11.062 10.835 -17.449 1.00 23.44 H new ATOM 0 HH22 ARG A 19 12.770 10.859 -17.000 1.00 23.44 H new ATOM 303 N TYR A 20 10.131 1.928 -16.834 1.00 73.41 N ATOM 304 CA TYR A 20 9.723 0.572 -16.486 1.00 34.21 C ATOM 305 C TYR A 20 8.497 0.588 -15.577 1.00 42.12 C ATOM 306 O TYR A 20 8.263 1.553 -14.849 1.00 23.45 O ATOM 307 CB TYR A 20 10.871 -0.168 -15.799 1.00 23.44 C ATOM 308 CG TYR A 20 12.039 -0.458 -16.714 1.00 40.15 C ATOM 309 CD1 TYR A 20 12.823 0.572 -17.219 1.00 50.33 C ATOM 310 CD2 TYR A 20 12.358 -1.761 -17.076 1.00 11.03 C ATOM 311 CE1 TYR A 20 13.891 0.313 -18.057 1.00 35.10 C ATOM 312 CE2 TYR A 20 13.424 -2.030 -17.912 1.00 3.15 C ATOM 313 CZ TYR A 20 14.187 -0.990 -18.400 1.00 5.33 C ATOM 314 OH TYR A 20 15.250 -1.253 -19.234 1.00 32.43 O ATOM 0 H TYR A 20 10.754 2.368 -16.157 1.00 73.41 H new ATOM 0 HA TYR A 20 9.463 0.051 -17.407 1.00 34.21 H new ATOM 0 HB2 TYR A 20 11.221 0.426 -14.954 1.00 23.44 H new ATOM 0 HB3 TYR A 20 10.495 -1.108 -15.394 1.00 23.44 H new ATOM 0 HD1 TYR A 20 12.594 1.593 -16.952 1.00 50.33 H new ATOM 0 HD2 TYR A 20 11.762 -2.578 -16.697 1.00 11.03 H new ATOM 0 HE1 TYR A 20 14.490 1.126 -18.441 1.00 35.10 H new ATOM 0 HE2 TYR A 20 13.659 -3.049 -18.182 1.00 3.15 H new ATOM 0 HH TYR A 20 15.323 -2.220 -19.375 1.00 32.43 H new ATOM 324 N TYR A 21 7.719 -0.487 -15.626 1.00 33.13 N ATOM 325 CA TYR A 21 6.516 -0.597 -14.809 1.00 30.31 C ATOM 326 C TYR A 21 6.238 -2.052 -14.442 1.00 3.23 C ATOM 327 O TYR A 21 6.156 -2.919 -15.312 1.00 2.01 O ATOM 328 CB TYR A 21 5.315 -0.009 -15.551 1.00 13.33 C ATOM 329 CG TYR A 21 3.983 -0.396 -14.949 1.00 54.41 C ATOM 330 CD1 TYR A 21 3.727 -0.204 -13.597 1.00 1.22 C ATOM 331 CD2 TYR A 21 2.980 -0.954 -15.732 1.00 40.24 C ATOM 332 CE1 TYR A 21 2.512 -0.556 -13.042 1.00 72.45 C ATOM 333 CE2 TYR A 21 1.761 -1.308 -15.187 1.00 3.01 C ATOM 334 CZ TYR A 21 1.532 -1.108 -13.842 1.00 0.43 C ATOM 335 OH TYR A 21 0.320 -1.460 -13.294 1.00 72.53 O ATOM 0 H TYR A 21 7.899 -1.295 -16.222 1.00 33.13 H new ATOM 0 HA TYR A 21 6.679 -0.034 -13.890 1.00 30.31 H new ATOM 0 HB2 TYR A 21 5.399 1.078 -15.558 1.00 13.33 H new ATOM 0 HB3 TYR A 21 5.344 -0.337 -16.590 1.00 13.33 H new ATOM 0 HD1 TYR A 21 4.492 0.228 -12.969 1.00 1.22 H new ATOM 0 HD2 TYR A 21 3.157 -1.114 -16.785 1.00 40.24 H new ATOM 0 HE1 TYR A 21 2.330 -0.400 -11.989 1.00 72.45 H new ATOM 0 HE2 TYR A 21 0.992 -1.739 -15.811 1.00 3.01 H new ATOM 0 HH TYR A 21 -0.389 -0.912 -13.689 1.00 72.53 H new ATOM 345 N TYR A 22 6.094 -2.311 -13.147 1.00 11.21 N ATOM 346 CA TYR A 22 5.827 -3.660 -12.662 1.00 40.24 C ATOM 347 C TYR A 22 4.342 -3.850 -12.371 1.00 33.04 C ATOM 348 O TYR A 22 3.673 -2.941 -11.881 1.00 73.10 O ATOM 349 CB TYR A 22 6.646 -3.943 -11.402 1.00 61.00 C ATOM 350 CG TYR A 22 6.840 -5.417 -11.125 1.00 5.45 C ATOM 351 CD1 TYR A 22 5.853 -6.160 -10.489 1.00 3.20 C ATOM 352 CD2 TYR A 22 8.011 -6.065 -11.497 1.00 22.43 C ATOM 353 CE1 TYR A 22 6.027 -7.506 -10.233 1.00 35.24 C ATOM 354 CE2 TYR A 22 8.193 -7.412 -11.246 1.00 15.32 C ATOM 355 CZ TYR A 22 7.198 -8.128 -10.613 1.00 54.44 C ATOM 356 OH TYR A 22 7.375 -9.469 -10.360 1.00 51.44 O ATOM 0 H TYR A 22 6.158 -1.604 -12.414 1.00 11.21 H new ATOM 0 HA TYR A 22 6.119 -4.364 -13.442 1.00 40.24 H new ATOM 0 HB2 TYR A 22 7.622 -3.468 -11.499 1.00 61.00 H new ATOM 0 HB3 TYR A 22 6.152 -3.483 -10.546 1.00 61.00 H new ATOM 0 HD1 TYR A 22 4.935 -5.677 -10.190 1.00 3.20 H new ATOM 0 HD2 TYR A 22 8.793 -5.507 -11.991 1.00 22.43 H new ATOM 0 HE1 TYR A 22 5.250 -8.069 -9.738 1.00 35.24 H new ATOM 0 HE2 TYR A 22 9.109 -7.901 -11.544 1.00 15.32 H new ATOM 0 HH TYR A 22 7.830 -9.888 -11.120 1.00 51.44 H new ATOM 366 N ASN A 23 3.833 -5.040 -12.675 1.00 2.31 N ATOM 367 CA ASN A 23 2.427 -5.351 -12.446 1.00 31.13 C ATOM 368 C ASN A 23 2.271 -6.733 -11.819 1.00 20.22 C ATOM 369 O ASN A 23 3.126 -7.602 -11.989 1.00 34.03 O ATOM 370 CB ASN A 23 1.647 -5.284 -13.761 1.00 24.34 C ATOM 371 CG ASN A 23 2.554 -5.354 -14.974 1.00 51.13 C ATOM 372 OD1 ASN A 23 3.055 -4.334 -15.448 1.00 51.00 O ATOM 373 ND2 ASN A 23 2.769 -6.561 -15.484 1.00 35.32 N ATOM 0 H ASN A 23 4.373 -5.804 -13.080 1.00 2.31 H new ATOM 0 HA ASN A 23 2.025 -4.610 -11.755 1.00 31.13 H new ATOM 0 HB2 ASN A 23 0.931 -6.105 -13.798 1.00 24.34 H new ATOM 0 HB3 ASN A 23 1.072 -4.358 -13.793 1.00 24.34 H new ATOM 0 HD21 ASN A 23 3.370 -6.670 -16.301 1.00 35.32 H new ATOM 0 HD22 ASN A 23 2.333 -7.379 -15.059 1.00 35.32 H new ATOM 380 N GLU A 24 1.174 -6.928 -11.094 1.00 75.24 N ATOM 381 CA GLU A 24 0.906 -8.205 -10.442 1.00 42.33 C ATOM 382 C GLU A 24 0.197 -9.164 -11.394 1.00 65.11 C ATOM 383 O GLU A 24 0.328 -9.054 -12.613 1.00 24.44 O ATOM 384 CB GLU A 24 0.057 -7.994 -9.187 1.00 53.43 C ATOM 385 CG GLU A 24 0.478 -8.862 -8.014 1.00 4.43 C ATOM 386 CD GLU A 24 1.796 -8.421 -7.406 1.00 61.32 C ATOM 387 OE1 GLU A 24 2.833 -8.536 -8.093 1.00 51.51 O ATOM 388 OE2 GLU A 24 1.791 -7.963 -6.245 1.00 31.13 O ATOM 0 H GLU A 24 0.457 -6.219 -10.943 1.00 75.24 H new ATOM 0 HA GLU A 24 1.861 -8.645 -10.156 1.00 42.33 H new ATOM 0 HB2 GLU A 24 0.114 -6.946 -8.892 1.00 53.43 H new ATOM 0 HB3 GLU A 24 -0.986 -8.201 -9.425 1.00 53.43 H new ATOM 0 HG2 GLU A 24 -0.298 -8.834 -7.249 1.00 4.43 H new ATOM 0 HG3 GLU A 24 0.563 -9.897 -8.345 1.00 4.43 H new ATOM 395 N GLU A 25 -0.553 -10.104 -10.828 1.00 24.15 N ATOM 396 CA GLU A 25 -1.281 -11.084 -11.626 1.00 3.54 C ATOM 397 C GLU A 25 -0.317 -12.010 -12.362 1.00 11.11 C ATOM 398 O GLU A 25 -0.725 -12.789 -13.224 1.00 5.33 O ATOM 399 CB GLU A 25 -2.195 -10.378 -12.630 1.00 24.02 C ATOM 400 CG GLU A 25 -3.667 -10.704 -12.446 1.00 72.42 C ATOM 401 CD GLU A 25 -4.353 -11.061 -13.751 1.00 23.11 C ATOM 402 OE1 GLU A 25 -4.522 -10.160 -14.598 1.00 52.15 O ATOM 403 OE2 GLU A 25 -4.720 -12.242 -13.924 1.00 65.30 O ATOM 0 H GLU A 25 -0.673 -10.208 -9.820 1.00 24.15 H new ATOM 0 HA GLU A 25 -1.890 -11.685 -10.951 1.00 3.54 H new ATOM 0 HB2 GLU A 25 -2.056 -9.301 -12.540 1.00 24.02 H new ATOM 0 HB3 GLU A 25 -1.894 -10.655 -13.640 1.00 24.02 H new ATOM 0 HG2 GLU A 25 -3.767 -11.535 -11.748 1.00 72.42 H new ATOM 0 HG3 GLU A 25 -4.171 -9.848 -11.997 1.00 72.42 H new ATOM 410 N SER A 26 0.963 -11.919 -12.016 1.00 10.42 N ATOM 411 CA SER A 26 1.986 -12.745 -12.646 1.00 40.32 C ATOM 412 C SER A 26 3.382 -12.305 -12.214 1.00 34.44 C ATOM 413 O SER A 26 4.324 -13.096 -12.224 1.00 45.41 O ATOM 414 CB SER A 26 1.865 -12.670 -14.169 1.00 52.04 C ATOM 415 OG SER A 26 3.085 -13.027 -14.796 1.00 54.32 O ATOM 0 H SER A 26 1.316 -11.281 -11.303 1.00 10.42 H new ATOM 0 HA SER A 26 1.833 -13.776 -12.326 1.00 40.32 H new ATOM 0 HB2 SER A 26 1.071 -13.335 -14.507 1.00 52.04 H new ATOM 0 HB3 SER A 26 1.582 -11.660 -14.465 1.00 52.04 H new ATOM 0 HG SER A 26 2.941 -13.806 -15.373 1.00 54.32 H new ATOM 421 N GLY A 27 3.505 -11.037 -11.833 1.00 72.31 N ATOM 422 CA GLY A 27 4.788 -10.513 -11.402 1.00 73.42 C ATOM 423 C GLY A 27 5.729 -10.259 -12.562 1.00 43.05 C ATOM 424 O GLY A 27 6.821 -10.825 -12.622 1.00 60.20 O ATOM 0 H GLY A 27 2.739 -10.364 -11.815 1.00 72.31 H new ATOM 0 HA2 GLY A 27 4.632 -9.584 -10.854 1.00 73.42 H new ATOM 0 HA3 GLY A 27 5.251 -11.217 -10.710 1.00 73.42 H new ATOM 428 N LYS A 28 5.307 -9.406 -13.489 1.00 53.22 N ATOM 429 CA LYS A 28 6.119 -9.077 -14.655 1.00 11.14 C ATOM 430 C LYS A 28 6.339 -7.571 -14.757 1.00 54.03 C ATOM 431 O LYS A 28 5.647 -6.787 -14.107 1.00 0.40 O ATOM 432 CB LYS A 28 5.450 -9.594 -15.930 1.00 50.43 C ATOM 433 CG LYS A 28 4.908 -11.007 -15.803 1.00 51.24 C ATOM 434 CD LYS A 28 6.014 -12.003 -15.501 1.00 64.43 C ATOM 435 CE LYS A 28 5.674 -13.390 -16.025 1.00 72.14 C ATOM 436 NZ LYS A 28 5.640 -14.403 -14.934 1.00 45.21 N ATOM 0 H LYS A 28 4.406 -8.929 -13.455 1.00 53.22 H new ATOM 0 HA LYS A 28 7.089 -9.561 -14.540 1.00 11.14 H new ATOM 0 HB2 LYS A 28 4.634 -8.924 -16.199 1.00 50.43 H new ATOM 0 HB3 LYS A 28 6.171 -9.563 -16.747 1.00 50.43 H new ATOM 0 HG2 LYS A 28 4.160 -11.041 -15.011 1.00 51.24 H new ATOM 0 HG3 LYS A 28 4.405 -11.289 -16.728 1.00 51.24 H new ATOM 0 HD2 LYS A 28 6.946 -11.661 -15.951 1.00 64.43 H new ATOM 0 HD3 LYS A 28 6.179 -12.050 -14.425 1.00 64.43 H new ATOM 0 HE2 LYS A 28 4.706 -13.362 -16.525 1.00 72.14 H new ATOM 0 HE3 LYS A 28 6.410 -13.686 -16.773 1.00 72.14 H new ATOM 0 HZ1 LYS A 28 5.762 -15.353 -15.339 1.00 45.21 H new ATOM 0 HZ2 LYS A 28 6.409 -14.213 -14.260 1.00 45.21 H new ATOM 0 HZ3 LYS A 28 4.726 -14.351 -14.441 1.00 45.21 H new ATOM 450 N CYS A 29 7.304 -7.173 -15.579 1.00 22.22 N ATOM 451 CA CYS A 29 7.615 -5.761 -15.768 1.00 33.30 C ATOM 452 C CYS A 29 7.757 -5.430 -17.251 1.00 13.53 C ATOM 453 O CYS A 29 8.272 -6.231 -18.029 1.00 62.01 O ATOM 454 CB CYS A 29 8.903 -5.397 -15.027 1.00 34.11 C ATOM 455 SG CYS A 29 9.359 -3.638 -15.150 1.00 42.20 S ATOM 0 H CYS A 29 7.885 -7.809 -16.125 1.00 22.22 H new ATOM 0 HA CYS A 29 6.792 -5.175 -15.360 1.00 33.30 H new ATOM 0 HB2 CYS A 29 8.791 -5.660 -13.975 1.00 34.11 H new ATOM 0 HB3 CYS A 29 9.720 -6.002 -15.421 1.00 34.11 H new ATOM 460 N GLU A 30 7.296 -4.243 -17.633 1.00 12.43 N ATOM 461 CA GLU A 30 7.371 -3.805 -19.022 1.00 22.53 C ATOM 462 C GLU A 30 8.012 -2.424 -19.123 1.00 72.25 C ATOM 463 O GLU A 30 8.392 -1.827 -18.116 1.00 13.13 O ATOM 464 CB GLU A 30 5.975 -3.780 -19.648 1.00 44.21 C ATOM 465 CG GLU A 30 5.394 -5.162 -19.895 1.00 53.53 C ATOM 466 CD GLU A 30 4.000 -5.320 -19.318 1.00 43.44 C ATOM 467 OE1 GLU A 30 3.254 -4.318 -19.288 1.00 63.31 O ATOM 468 OE2 GLU A 30 3.656 -6.443 -18.897 1.00 71.42 O ATOM 0 H GLU A 30 6.867 -3.568 -17.000 1.00 12.43 H new ATOM 0 HA GLU A 30 7.993 -4.515 -19.568 1.00 22.53 H new ATOM 0 HB2 GLU A 30 5.303 -3.224 -18.994 1.00 44.21 H new ATOM 0 HB3 GLU A 30 6.020 -3.240 -20.594 1.00 44.21 H new ATOM 0 HG2 GLU A 30 5.363 -5.353 -20.968 1.00 53.53 H new ATOM 0 HG3 GLU A 30 6.052 -5.912 -19.457 1.00 53.53 H new ATOM 475 N THR A 31 8.129 -1.922 -20.349 1.00 5.43 N ATOM 476 CA THR A 31 8.725 -0.612 -20.584 1.00 22.43 C ATOM 477 C THR A 31 7.981 0.142 -21.679 1.00 74.34 C ATOM 478 O THR A 31 7.641 -0.427 -22.718 1.00 2.45 O ATOM 479 CB THR A 31 10.210 -0.733 -20.977 1.00 74.11 C ATOM 480 OG1 THR A 31 10.328 -1.380 -22.249 1.00 23.31 O ATOM 481 CG2 THR A 31 10.985 -1.517 -19.929 1.00 41.01 C ATOM 0 H THR A 31 7.819 -2.402 -21.194 1.00 5.43 H new ATOM 0 HA THR A 31 8.648 -0.057 -19.649 1.00 22.43 H new ATOM 0 HB THR A 31 10.630 0.271 -21.040 1.00 74.11 H new ATOM 0 HG1 THR A 31 11.274 -1.452 -22.493 1.00 23.31 H new ATOM 0 HG21 THR A 31 12.031 -1.589 -20.228 1.00 41.01 H new ATOM 0 HG22 THR A 31 10.917 -1.006 -18.968 1.00 41.01 H new ATOM 0 HG23 THR A 31 10.564 -2.518 -19.838 1.00 41.01 H new ATOM 489 N PHE A 32 7.730 1.425 -21.442 1.00 54.04 N ATOM 490 CA PHE A 32 7.024 2.257 -22.410 1.00 4.51 C ATOM 491 C PHE A 32 7.559 3.687 -22.389 1.00 74.34 C ATOM 492 O PHE A 32 8.103 4.143 -21.383 1.00 74.42 O ATOM 493 CB PHE A 32 5.523 2.258 -22.116 1.00 31.04 C ATOM 494 CG PHE A 32 5.091 1.148 -21.201 1.00 30.41 C ATOM 495 CD1 PHE A 32 4.919 -0.139 -21.685 1.00 74.12 C ATOM 496 CD2 PHE A 32 4.858 1.390 -19.857 1.00 12.41 C ATOM 497 CE1 PHE A 32 4.521 -1.162 -20.846 1.00 35.32 C ATOM 498 CE2 PHE A 32 4.460 0.371 -19.013 1.00 31.05 C ATOM 499 CZ PHE A 32 4.292 -0.907 -19.508 1.00 21.34 C ATOM 0 H PHE A 32 8.005 1.911 -20.589 1.00 54.04 H new ATOM 0 HA PHE A 32 7.192 1.838 -23.402 1.00 4.51 H new ATOM 0 HB2 PHE A 32 5.249 3.214 -21.669 1.00 31.04 H new ATOM 0 HB3 PHE A 32 4.977 2.177 -23.056 1.00 31.04 H new ATOM 0 HD1 PHE A 32 5.098 -0.345 -22.730 1.00 74.12 H new ATOM 0 HD2 PHE A 32 4.989 2.387 -19.464 1.00 12.41 H new ATOM 0 HE1 PHE A 32 4.389 -2.160 -21.236 1.00 35.32 H new ATOM 0 HE2 PHE A 32 4.281 0.574 -17.968 1.00 31.05 H new ATOM 0 HZ PHE A 32 3.982 -1.706 -18.850 1.00 21.34 H new ATOM 509 N ILE A 33 7.400 4.387 -23.507 1.00 53.41 N ATOM 510 CA ILE A 33 7.865 5.764 -23.618 1.00 1.24 C ATOM 511 C ILE A 33 6.857 6.736 -23.014 1.00 34.44 C ATOM 512 O ILE A 33 5.735 6.868 -23.505 1.00 24.32 O ATOM 513 CB ILE A 33 8.123 6.155 -25.085 1.00 14.42 C ATOM 514 CG1 ILE A 33 8.941 5.071 -25.789 1.00 34.34 C ATOM 515 CG2 ILE A 33 8.837 7.496 -25.158 1.00 3.52 C ATOM 516 CD1 ILE A 33 8.109 4.157 -26.661 1.00 54.45 C ATOM 0 H ILE A 33 6.953 4.023 -24.349 1.00 53.41 H new ATOM 0 HA ILE A 33 8.802 5.826 -23.064 1.00 1.24 H new ATOM 0 HB ILE A 33 7.164 6.248 -25.594 1.00 14.42 H new ATOM 0 HG12 ILE A 33 9.707 5.546 -26.402 1.00 34.34 H new ATOM 0 HG13 ILE A 33 9.458 4.473 -25.039 1.00 34.34 H new ATOM 0 HG21 ILE A 33 9.012 7.759 -26.201 1.00 3.52 H new ATOM 0 HG22 ILE A 33 8.220 8.263 -24.690 1.00 3.52 H new ATOM 0 HG23 ILE A 33 9.791 7.429 -24.635 1.00 3.52 H new ATOM 0 HD11 ILE A 33 8.754 3.413 -27.129 1.00 54.45 H new ATOM 0 HD12 ILE A 33 7.359 3.654 -26.050 1.00 54.45 H new ATOM 0 HD13 ILE A 33 7.613 4.744 -27.434 1.00 54.45 H new ATOM 528 N TYR A 34 7.263 7.414 -21.947 1.00 4.52 N ATOM 529 CA TYR A 34 6.395 8.374 -21.275 1.00 3.11 C ATOM 530 C TYR A 34 6.545 9.764 -21.885 1.00 1.41 C ATOM 531 O TYR A 34 7.577 10.090 -22.470 1.00 1.53 O ATOM 532 CB TYR A 34 6.716 8.424 -19.780 1.00 34.40 C ATOM 533 CG TYR A 34 7.543 9.623 -19.378 1.00 5.15 C ATOM 534 CD1 TYR A 34 8.827 9.805 -19.876 1.00 43.14 C ATOM 535 CD2 TYR A 34 7.041 10.575 -18.499 1.00 1.22 C ATOM 536 CE1 TYR A 34 9.587 10.899 -19.511 1.00 3.13 C ATOM 537 CE2 TYR A 34 7.793 11.673 -18.129 1.00 5.13 C ATOM 538 CZ TYR A 34 9.066 11.830 -18.637 1.00 0.41 C ATOM 539 OH TYR A 34 9.819 12.922 -18.271 1.00 45.33 O ATOM 0 H TYR A 34 8.188 7.317 -21.528 1.00 4.52 H new ATOM 0 HA TYR A 34 5.363 8.048 -21.408 1.00 3.11 H new ATOM 0 HB2 TYR A 34 5.783 8.432 -19.217 1.00 34.40 H new ATOM 0 HB3 TYR A 34 7.249 7.515 -19.501 1.00 34.40 H new ATOM 0 HD1 TYR A 34 9.238 9.078 -20.561 1.00 43.14 H new ATOM 0 HD2 TYR A 34 6.045 10.454 -18.098 1.00 1.22 H new ATOM 0 HE1 TYR A 34 10.584 11.025 -19.908 1.00 3.13 H new ATOM 0 HE2 TYR A 34 7.387 12.404 -17.446 1.00 5.13 H new ATOM 0 HH TYR A 34 9.305 13.481 -17.651 1.00 45.33 H new ATOM 549 N GLY A 35 5.505 10.581 -21.743 1.00 4.12 N ATOM 550 CA GLY A 35 5.540 11.927 -22.284 1.00 1.21 C ATOM 551 C GLY A 35 6.556 12.808 -21.583 1.00 70.44 C ATOM 552 O GLY A 35 7.644 12.354 -21.233 1.00 23.32 O ATOM 0 H GLY A 35 4.639 10.334 -21.263 1.00 4.12 H new ATOM 0 HA2 GLY A 35 5.775 11.882 -23.347 1.00 1.21 H new ATOM 0 HA3 GLY A 35 4.551 12.377 -22.195 1.00 1.21 H new ATOM 556 N GLY A 36 6.200 14.073 -21.380 1.00 65.30 N ATOM 557 CA GLY A 36 7.101 14.999 -20.719 1.00 41.35 C ATOM 558 C GLY A 36 6.702 15.271 -19.282 1.00 63.45 C ATOM 559 O GLY A 36 7.542 15.622 -18.453 1.00 73.22 O ATOM 0 H GLY A 36 5.305 14.473 -21.661 1.00 65.30 H new ATOM 0 HA2 GLY A 36 8.113 14.595 -20.741 1.00 41.35 H new ATOM 0 HA3 GLY A 36 7.121 15.939 -21.271 1.00 41.35 H new ATOM 563 N VAL A 37 5.417 15.109 -18.986 1.00 55.22 N ATOM 564 CA VAL A 37 4.908 15.340 -17.639 1.00 75.35 C ATOM 565 C VAL A 37 5.156 14.131 -16.744 1.00 13.11 C ATOM 566 O VAL A 37 5.203 12.996 -17.215 1.00 32.53 O ATOM 567 CB VAL A 37 3.399 15.652 -17.655 1.00 44.03 C ATOM 568 CG1 VAL A 37 2.930 16.089 -16.276 1.00 32.51 C ATOM 569 CG2 VAL A 37 3.087 16.717 -18.696 1.00 2.24 C ATOM 0 H VAL A 37 4.709 14.819 -19.660 1.00 55.22 H new ATOM 0 HA VAL A 37 5.445 16.201 -17.240 1.00 75.35 H new ATOM 0 HB VAL A 37 2.860 14.744 -17.925 1.00 44.03 H new ATOM 0 HG11 VAL A 37 1.862 16.305 -16.306 1.00 32.51 H new ATOM 0 HG12 VAL A 37 3.118 15.291 -15.558 1.00 32.51 H new ATOM 0 HG13 VAL A 37 3.473 16.985 -15.974 1.00 32.51 H new ATOM 0 HG21 VAL A 37 2.017 16.925 -18.694 1.00 2.24 H new ATOM 0 HG22 VAL A 37 3.635 17.629 -18.459 1.00 2.24 H new ATOM 0 HG23 VAL A 37 3.385 16.361 -19.682 1.00 2.24 H new ATOM 579 N GLY A 38 5.314 14.384 -15.448 1.00 73.01 N ATOM 580 CA GLY A 38 5.555 13.307 -14.506 1.00 71.31 C ATOM 581 C GLY A 38 4.458 12.261 -14.528 1.00 32.01 C ATOM 582 O GLY A 38 3.278 12.591 -14.643 1.00 22.12 O ATOM 0 H GLY A 38 5.279 15.316 -15.034 1.00 73.01 H new ATOM 0 HA2 GLY A 38 6.509 12.833 -14.737 1.00 71.31 H new ATOM 0 HA3 GLY A 38 5.639 13.720 -13.501 1.00 71.31 H new ATOM 586 N GLY A 39 4.847 10.994 -14.419 1.00 2.31 N ATOM 587 CA GLY A 39 3.876 9.916 -14.431 1.00 30.02 C ATOM 588 C GLY A 39 3.676 9.301 -13.060 1.00 62.40 C ATOM 589 O GLY A 39 4.447 9.561 -12.137 1.00 62.54 O ATOM 0 H GLY A 39 5.818 10.695 -14.323 1.00 2.31 H new ATOM 0 HA2 GLY A 39 2.922 10.294 -14.799 1.00 30.02 H new ATOM 0 HA3 GLY A 39 4.203 9.144 -15.128 1.00 30.02 H new ATOM 593 N ASN A 40 2.637 8.483 -12.926 1.00 13.22 N ATOM 594 CA ASN A 40 2.336 7.831 -11.657 1.00 24.34 C ATOM 595 C ASN A 40 3.494 6.940 -11.216 1.00 34.52 C ATOM 596 O ASN A 40 4.581 6.986 -11.791 1.00 53.52 O ATOM 597 CB ASN A 40 1.056 7.002 -11.776 1.00 21.50 C ATOM 598 CG ASN A 40 -0.017 7.707 -12.583 1.00 4.10 C ATOM 599 OD1 ASN A 40 -0.657 7.105 -13.445 1.00 41.32 O ATOM 600 ND2 ASN A 40 -0.217 8.990 -12.306 1.00 51.30 N ATOM 0 H ASN A 40 1.989 8.256 -13.681 1.00 13.22 H new ATOM 0 HA ASN A 40 2.189 8.606 -10.904 1.00 24.34 H new ATOM 0 HB2 ASN A 40 1.288 6.045 -12.243 1.00 21.50 H new ATOM 0 HB3 ASN A 40 0.673 6.785 -10.779 1.00 21.50 H new ATOM 0 HD21 ASN A 40 -0.925 9.518 -12.816 1.00 51.30 H new ATOM 0 HD22 ASN A 40 0.337 9.448 -11.583 1.00 51.30 H new ATOM 607 N SER A 41 3.251 6.128 -10.192 1.00 22.43 N ATOM 608 CA SER A 41 4.274 5.227 -9.671 1.00 54.52 C ATOM 609 C SER A 41 4.622 4.151 -10.695 1.00 13.02 C ATOM 610 O SER A 41 5.625 3.452 -10.560 1.00 3.41 O ATOM 611 CB SER A 41 3.796 4.576 -8.372 1.00 3.33 C ATOM 612 OG SER A 41 4.840 3.843 -7.755 1.00 64.13 O ATOM 0 H SER A 41 2.355 6.075 -9.707 1.00 22.43 H new ATOM 0 HA SER A 41 5.170 5.813 -9.467 1.00 54.52 H new ATOM 0 HB2 SER A 41 3.433 5.344 -7.689 1.00 3.33 H new ATOM 0 HB3 SER A 41 2.956 3.913 -8.581 1.00 3.33 H new ATOM 0 HG SER A 41 5.415 3.449 -8.444 1.00 64.13 H new ATOM 618 N ASN A 42 3.784 4.024 -11.719 1.00 31.13 N ATOM 619 CA ASN A 42 4.002 3.033 -12.766 1.00 34.51 C ATOM 620 C ASN A 42 5.419 3.130 -13.321 1.00 44.01 C ATOM 621 O ASN A 42 6.042 2.119 -13.642 1.00 20.31 O ATOM 622 CB ASN A 42 2.986 3.221 -13.895 1.00 31.25 C ATOM 623 CG ASN A 42 3.632 3.699 -15.180 1.00 43.13 C ATOM 624 OD1 ASN A 42 3.999 4.868 -15.307 1.00 34.43 O ATOM 625 ND2 ASN A 42 3.775 2.795 -16.142 1.00 51.05 N ATOM 0 H ASN A 42 2.948 4.595 -11.846 1.00 31.13 H new ATOM 0 HA ASN A 42 3.870 2.044 -12.328 1.00 34.51 H new ATOM 0 HB2 ASN A 42 2.473 2.277 -14.079 1.00 31.25 H new ATOM 0 HB3 ASN A 42 2.229 3.940 -13.583 1.00 31.25 H new ATOM 0 HD21 ASN A 42 4.203 3.058 -17.029 1.00 51.05 H new ATOM 0 HD22 ASN A 42 3.456 1.837 -15.993 1.00 51.05 H new ATOM 632 N ASN A 43 5.923 4.355 -13.431 1.00 0.11 N ATOM 633 CA ASN A 43 7.267 4.585 -13.947 1.00 44.31 C ATOM 634 C ASN A 43 8.261 4.785 -12.807 1.00 2.11 C ATOM 635 O ASN A 43 7.935 5.385 -11.782 1.00 73.24 O ATOM 636 CB ASN A 43 7.280 5.806 -14.869 1.00 40.23 C ATOM 637 CG ASN A 43 6.465 6.958 -14.315 1.00 15.14 C ATOM 638 OD1 ASN A 43 5.318 7.169 -14.710 1.00 70.24 O ATOM 639 ND2 ASN A 43 7.054 7.711 -13.393 1.00 24.40 N ATOM 0 H ASN A 43 5.421 5.203 -13.170 1.00 0.11 H new ATOM 0 HA ASN A 43 7.566 3.705 -14.516 1.00 44.31 H new ATOM 0 HB2 ASN A 43 8.309 6.132 -15.021 1.00 40.23 H new ATOM 0 HB3 ASN A 43 6.888 5.524 -15.846 1.00 40.23 H new ATOM 0 HD21 ASN A 43 6.554 8.500 -12.983 1.00 24.40 H new ATOM 0 HD22 ASN A 43 8.006 7.500 -13.095 1.00 24.40 H new ATOM 646 N PHE A 44 9.476 4.279 -12.992 1.00 72.14 N ATOM 647 CA PHE A 44 10.518 4.401 -11.980 1.00 11.03 C ATOM 648 C PHE A 44 11.785 5.008 -12.574 1.00 65.10 C ATOM 649 O PHE A 44 12.771 5.231 -11.869 1.00 15.01 O ATOM 650 CB PHE A 44 10.831 3.032 -11.372 1.00 12.22 C ATOM 651 CG PHE A 44 10.420 2.908 -9.932 1.00 64.43 C ATOM 652 CD1 PHE A 44 10.874 3.814 -8.988 1.00 22.02 C ATOM 653 CD2 PHE A 44 9.581 1.884 -9.524 1.00 22.53 C ATOM 654 CE1 PHE A 44 10.498 3.702 -7.662 1.00 42.44 C ATOM 655 CE2 PHE A 44 9.201 1.767 -8.200 1.00 5.20 C ATOM 656 CZ PHE A 44 9.661 2.677 -7.268 1.00 25.11 C ATOM 0 H PHE A 44 9.763 3.780 -13.834 1.00 72.14 H new ATOM 0 HA PHE A 44 10.152 5.064 -11.196 1.00 11.03 H new ATOM 0 HB2 PHE A 44 10.326 2.261 -11.954 1.00 12.22 H new ATOM 0 HB3 PHE A 44 11.901 2.843 -11.454 1.00 12.22 H new ATOM 0 HD1 PHE A 44 11.529 4.617 -9.291 1.00 22.02 H new ATOM 0 HD2 PHE A 44 9.220 1.169 -10.248 1.00 22.53 H new ATOM 0 HE1 PHE A 44 10.859 4.415 -6.936 1.00 42.44 H new ATOM 0 HE2 PHE A 44 8.545 0.965 -7.895 1.00 5.20 H new ATOM 0 HZ PHE A 44 9.366 2.587 -6.233 1.00 25.11 H new ATOM 666 N LEU A 45 11.753 5.272 -13.875 1.00 45.25 N ATOM 667 CA LEU A 45 12.899 5.853 -14.567 1.00 24.03 C ATOM 668 C LEU A 45 14.125 4.955 -14.438 1.00 64.43 C ATOM 669 O LEU A 45 15.238 5.349 -14.789 1.00 50.30 O ATOM 670 CB LEU A 45 13.209 7.241 -14.004 1.00 42.33 C ATOM 671 CG LEU A 45 12.106 8.289 -14.158 1.00 45.44 C ATOM 672 CD1 LEU A 45 11.177 8.267 -12.955 1.00 2.42 C ATOM 673 CD2 LEU A 45 12.709 9.674 -14.344 1.00 41.31 C ATOM 0 H LEU A 45 10.946 5.093 -14.473 1.00 45.25 H new ATOM 0 HA LEU A 45 12.647 5.944 -15.624 1.00 24.03 H new ATOM 0 HB2 LEU A 45 13.439 7.138 -12.944 1.00 42.33 H new ATOM 0 HB3 LEU A 45 14.109 7.616 -14.491 1.00 42.33 H new ATOM 0 HG LEU A 45 11.522 8.047 -15.046 1.00 45.44 H new ATOM 0 HD11 LEU A 45 10.399 9.019 -13.083 1.00 2.42 H new ATOM 0 HD12 LEU A 45 10.719 7.282 -12.867 1.00 2.42 H new ATOM 0 HD13 LEU A 45 11.747 8.484 -12.051 1.00 2.42 H new ATOM 0 HD21 LEU A 45 11.910 10.407 -14.452 1.00 41.31 H new ATOM 0 HD22 LEU A 45 13.317 9.926 -13.475 1.00 41.31 H new ATOM 0 HD23 LEU A 45 13.332 9.682 -15.238 1.00 41.31 H new ATOM 685 N THR A 46 13.914 3.742 -13.935 1.00 4.32 N ATOM 686 CA THR A 46 15.001 2.787 -13.761 1.00 43.11 C ATOM 687 C THR A 46 14.552 1.373 -14.112 1.00 41.32 C ATOM 688 O THR A 46 13.386 1.142 -14.432 1.00 13.44 O ATOM 689 CB THR A 46 15.535 2.800 -12.316 1.00 40.02 C ATOM 690 OG1 THR A 46 14.701 3.623 -11.493 1.00 72.12 O ATOM 691 CG2 THR A 46 16.966 3.315 -12.272 1.00 54.34 C ATOM 0 H THR A 46 13.000 3.398 -13.641 1.00 4.32 H new ATOM 0 HA THR A 46 15.799 3.091 -14.438 1.00 43.11 H new ATOM 0 HB THR A 46 15.522 1.778 -11.938 1.00 40.02 H new ATOM 0 HG1 THR A 46 15.241 4.029 -10.783 1.00 72.12 H new ATOM 0 HG21 THR A 46 17.321 3.315 -11.241 1.00 54.34 H new ATOM 0 HG22 THR A 46 17.604 2.669 -12.876 1.00 54.34 H new ATOM 0 HG23 THR A 46 17.000 4.330 -12.667 1.00 54.34 H new ATOM 699 N LYS A 47 15.485 0.429 -14.051 1.00 33.24 N ATOM 700 CA LYS A 47 15.185 -0.964 -14.360 1.00 21.20 C ATOM 701 C LYS A 47 14.853 -1.744 -13.092 1.00 11.12 C ATOM 702 O LYS A 47 13.707 -2.138 -12.878 1.00 1.14 O ATOM 703 CB LYS A 47 16.371 -1.615 -15.076 1.00 34.41 C ATOM 704 CG LYS A 47 16.021 -2.923 -15.766 1.00 1.33 C ATOM 705 CD LYS A 47 16.263 -4.115 -14.856 1.00 24.31 C ATOM 706 CE LYS A 47 17.665 -4.678 -15.036 1.00 73.54 C ATOM 707 NZ LYS A 47 17.663 -5.913 -15.869 1.00 64.10 N ATOM 0 H LYS A 47 16.456 0.603 -13.790 1.00 33.24 H new ATOM 0 HA LYS A 47 14.315 -0.985 -15.016 1.00 21.20 H new ATOM 0 HB2 LYS A 47 16.766 -0.918 -15.815 1.00 34.41 H new ATOM 0 HB3 LYS A 47 17.166 -1.797 -14.353 1.00 34.41 H new ATOM 0 HG2 LYS A 47 14.975 -2.905 -16.073 1.00 1.33 H new ATOM 0 HG3 LYS A 47 16.618 -3.029 -16.672 1.00 1.33 H new ATOM 0 HD2 LYS A 47 16.120 -3.816 -13.818 1.00 24.31 H new ATOM 0 HD3 LYS A 47 15.528 -4.891 -15.068 1.00 24.31 H new ATOM 0 HE2 LYS A 47 18.301 -3.926 -15.503 1.00 73.54 H new ATOM 0 HE3 LYS A 47 18.096 -4.899 -14.060 1.00 73.54 H new ATOM 0 HZ1 LYS A 47 18.636 -6.266 -15.969 1.00 64.10 H new ATOM 0 HZ2 LYS A 47 17.076 -6.639 -15.411 1.00 64.10 H new ATOM 0 HZ3 LYS A 47 17.275 -5.697 -16.809 1.00 64.10 H new ATOM 721 N GLU A 48 15.862 -1.961 -12.255 1.00 23.35 N ATOM 722 CA GLU A 48 15.675 -2.693 -11.007 1.00 64.54 C ATOM 723 C GLU A 48 14.564 -2.067 -10.170 1.00 3.21 C ATOM 724 O GLU A 48 13.730 -2.770 -9.600 1.00 73.14 O ATOM 725 CB GLU A 48 16.979 -2.722 -10.206 1.00 53.34 C ATOM 726 CG GLU A 48 17.641 -4.089 -10.170 1.00 1.34 C ATOM 727 CD GLU A 48 18.645 -4.220 -9.041 1.00 20.41 C ATOM 728 OE1 GLU A 48 18.261 -3.994 -7.875 1.00 14.13 O ATOM 729 OE2 GLU A 48 19.816 -4.550 -9.324 1.00 73.55 O ATOM 0 H GLU A 48 16.817 -1.641 -12.418 1.00 23.35 H new ATOM 0 HA GLU A 48 15.387 -3.715 -11.255 1.00 64.54 H new ATOM 0 HB2 GLU A 48 17.675 -2.002 -10.635 1.00 53.34 H new ATOM 0 HB3 GLU A 48 16.776 -2.399 -9.185 1.00 53.34 H new ATOM 0 HG2 GLU A 48 16.875 -4.857 -10.061 1.00 1.34 H new ATOM 0 HG3 GLU A 48 18.142 -4.271 -11.120 1.00 1.34 H new ATOM 736 N ASP A 49 14.561 -0.740 -10.100 1.00 24.25 N ATOM 737 CA ASP A 49 13.553 -0.017 -9.332 1.00 65.54 C ATOM 738 C ASP A 49 12.149 -0.480 -9.709 1.00 23.05 C ATOM 739 O ASP A 49 11.233 -0.451 -8.886 1.00 25.31 O ATOM 740 CB ASP A 49 13.687 1.488 -9.565 1.00 44.33 C ATOM 741 CG ASP A 49 14.784 2.109 -8.723 1.00 1.23 C ATOM 742 OD1 ASP A 49 15.624 1.353 -8.192 1.00 61.11 O ATOM 743 OD2 ASP A 49 14.802 3.351 -8.593 1.00 50.31 O ATOM 0 H ASP A 49 15.245 -0.143 -10.565 1.00 24.25 H new ATOM 0 HA ASP A 49 13.715 -0.229 -8.275 1.00 65.54 H new ATOM 0 HB2 ASP A 49 13.894 1.672 -10.619 1.00 44.33 H new ATOM 0 HB3 ASP A 49 12.738 1.974 -9.336 1.00 44.33 H new ATOM 748 N CYS A 50 11.986 -0.905 -10.957 1.00 25.21 N ATOM 749 CA CYS A 50 10.694 -1.373 -11.444 1.00 2.44 C ATOM 750 C CYS A 50 10.060 -2.346 -10.454 1.00 53.31 C ATOM 751 O CYS A 50 8.912 -2.171 -10.044 1.00 31.12 O ATOM 752 CB CYS A 50 10.853 -2.047 -12.808 1.00 10.41 C ATOM 753 SG CYS A 50 9.299 -2.699 -13.500 1.00 43.45 S ATOM 0 H CYS A 50 12.733 -0.935 -11.650 1.00 25.21 H new ATOM 0 HA CYS A 50 10.038 -0.509 -11.548 1.00 2.44 H new ATOM 0 HB2 CYS A 50 11.277 -1.328 -13.509 1.00 10.41 H new ATOM 0 HB3 CYS A 50 11.569 -2.864 -12.717 1.00 10.41 H new ATOM 758 N CYS A 51 10.815 -3.371 -10.074 1.00 51.04 N ATOM 759 CA CYS A 51 10.328 -4.373 -9.134 1.00 3.45 C ATOM 760 C CYS A 51 9.972 -3.733 -7.794 1.00 65.53 C ATOM 761 O CYS A 51 9.000 -4.123 -7.148 1.00 53.10 O ATOM 762 CB CYS A 51 11.382 -5.463 -8.927 1.00 13.11 C ATOM 763 SG CYS A 51 10.708 -7.155 -8.919 1.00 62.50 S ATOM 0 H CYS A 51 11.767 -3.530 -10.403 1.00 51.04 H new ATOM 0 HA CYS A 51 9.428 -4.822 -9.553 1.00 3.45 H new ATOM 0 HB2 CYS A 51 12.130 -5.385 -9.716 1.00 13.11 H new ATOM 0 HB3 CYS A 51 11.895 -5.283 -7.982 1.00 13.11 H new ATOM 768 N ARG A 52 10.767 -2.750 -7.384 1.00 62.35 N ATOM 769 CA ARG A 52 10.537 -2.058 -6.122 1.00 41.34 C ATOM 770 C ARG A 52 9.062 -1.705 -5.957 1.00 32.11 C ATOM 771 O ARG A 52 8.519 -1.770 -4.855 1.00 12.44 O ATOM 772 CB ARG A 52 11.387 -0.788 -6.051 1.00 2.23 C ATOM 773 CG ARG A 52 12.065 -0.584 -4.706 1.00 12.44 C ATOM 774 CD ARG A 52 13.029 -1.717 -4.390 1.00 13.43 C ATOM 775 NE ARG A 52 14.295 -1.224 -3.855 1.00 23.44 N ATOM 776 CZ ARG A 52 14.417 -0.654 -2.661 1.00 32.30 C ATOM 777 NH1 ARG A 52 13.354 -0.506 -1.882 1.00 40.23 N ATOM 778 NH2 ARG A 52 15.604 -0.232 -2.244 1.00 15.12 N ATOM 0 H ARG A 52 11.576 -2.415 -7.908 1.00 62.35 H new ATOM 0 HA ARG A 52 10.826 -2.727 -5.311 1.00 41.34 H new ATOM 0 HB2 ARG A 52 12.148 -0.826 -6.830 1.00 2.23 H new ATOM 0 HB3 ARG A 52 10.755 0.074 -6.265 1.00 2.23 H new ATOM 0 HG2 ARG A 52 12.604 0.363 -4.709 1.00 12.44 H new ATOM 0 HG3 ARG A 52 11.310 -0.518 -3.923 1.00 12.44 H new ATOM 0 HD2 ARG A 52 12.570 -2.394 -3.669 1.00 13.43 H new ATOM 0 HD3 ARG A 52 13.218 -2.295 -5.294 1.00 13.43 H new ATOM 0 HE ARG A 52 15.132 -1.323 -4.430 1.00 23.44 H new ATOM 0 HH11 ARG A 52 12.440 -0.830 -2.199 1.00 40.23 H new ATOM 0 HH12 ARG A 52 13.450 -0.068 -0.966 1.00 40.23 H new ATOM 0 HH21 ARG A 52 16.424 -0.345 -2.840 1.00 15.12 H new ATOM 0 HH22 ARG A 52 15.697 0.205 -1.327 1.00 15.12 H new ATOM 792 N GLU A 53 8.420 -1.332 -7.060 1.00 4.11 N ATOM 793 CA GLU A 53 7.009 -0.968 -7.036 1.00 14.14 C ATOM 794 C GLU A 53 6.183 -2.037 -6.326 1.00 21.32 C ATOM 795 O GLU A 53 5.356 -1.731 -5.466 1.00 44.22 O ATOM 796 CB GLU A 53 6.486 -0.767 -8.460 1.00 3.44 C ATOM 797 CG GLU A 53 5.890 0.610 -8.700 1.00 41.14 C ATOM 798 CD GLU A 53 5.193 0.717 -10.043 1.00 2.52 C ATOM 799 OE1 GLU A 53 5.735 0.190 -11.037 1.00 13.51 O ATOM 800 OE2 GLU A 53 4.106 1.329 -10.099 1.00 34.23 O ATOM 0 H GLU A 53 8.855 -1.274 -7.981 1.00 4.11 H new ATOM 0 HA GLU A 53 6.912 -0.032 -6.485 1.00 14.14 H new ATOM 0 HB2 GLU A 53 7.302 -0.928 -9.164 1.00 3.44 H new ATOM 0 HB3 GLU A 53 5.729 -1.523 -8.670 1.00 3.44 H new ATOM 0 HG2 GLU A 53 5.178 0.837 -7.906 1.00 41.14 H new ATOM 0 HG3 GLU A 53 6.680 1.359 -8.644 1.00 41.14 H new ATOM 807 N CYS A 54 6.413 -3.294 -6.692 1.00 51.33 N ATOM 808 CA CYS A 54 5.691 -4.410 -6.093 1.00 43.31 C ATOM 809 C CYS A 54 6.557 -5.125 -5.060 1.00 31.13 C ATOM 810 O CYS A 54 6.095 -6.033 -4.370 1.00 32.41 O ATOM 811 CB CYS A 54 5.248 -5.397 -7.174 1.00 71.14 C ATOM 812 SG CYS A 54 3.441 -5.585 -7.314 1.00 43.54 S ATOM 0 H CYS A 54 7.094 -3.565 -7.401 1.00 51.33 H new ATOM 0 HA CYS A 54 4.809 -4.013 -5.590 1.00 43.31 H new ATOM 0 HB2 CYS A 54 5.644 -5.069 -8.135 1.00 71.14 H new ATOM 0 HB3 CYS A 54 5.689 -6.372 -6.964 1.00 71.14 H new ATOM 817 N ALA A 55 7.815 -4.708 -4.959 1.00 72.22 N ATOM 818 CA ALA A 55 8.744 -5.307 -4.009 1.00 43.22 C ATOM 819 C ALA A 55 8.360 -4.962 -2.574 1.00 63.42 C ATOM 820 O ALA A 55 8.890 -5.540 -1.625 1.00 71.14 O ATOM 821 CB ALA A 55 10.166 -4.849 -4.302 1.00 35.13 C ATOM 0 H ALA A 55 8.214 -3.958 -5.523 1.00 72.22 H new ATOM 0 HA ALA A 55 8.692 -6.390 -4.121 1.00 43.22 H new ATOM 0 HB1 ALA A 55 10.850 -5.304 -3.585 1.00 35.13 H new ATOM 0 HB2 ALA A 55 10.445 -5.151 -5.311 1.00 35.13 H new ATOM 0 HB3 ALA A 55 10.223 -3.764 -4.219 1.00 35.13 H new ATOM 827 N GLN A 56 7.437 -4.018 -2.424 1.00 4.11 N ATOM 828 CA GLN A 56 6.985 -3.596 -1.104 1.00 35.45 C ATOM 829 C GLN A 56 6.052 -4.636 -0.491 1.00 13.45 C ATOM 830 O GLN A 56 5.920 -4.724 0.729 1.00 2.35 O ATOM 831 CB GLN A 56 6.274 -2.245 -1.192 1.00 54.14 C ATOM 832 CG GLN A 56 7.121 -1.152 -1.823 1.00 3.23 C ATOM 833 CD GLN A 56 8.457 -0.976 -1.128 1.00 43.21 C ATOM 834 OE1 GLN A 56 8.570 -1.167 0.083 1.00 2.21 O ATOM 835 NE2 GLN A 56 9.479 -0.610 -1.893 1.00 50.23 N ATOM 0 H GLN A 56 6.988 -3.531 -3.200 1.00 4.11 H new ATOM 0 HA GLN A 56 7.861 -3.496 -0.463 1.00 35.45 H new ATOM 0 HB2 GLN A 56 5.358 -2.363 -1.771 1.00 54.14 H new ATOM 0 HB3 GLN A 56 5.980 -1.933 -0.190 1.00 54.14 H new ATOM 0 HG2 GLN A 56 7.290 -1.389 -2.873 1.00 3.23 H new ATOM 0 HG3 GLN A 56 6.573 -0.210 -1.793 1.00 3.23 H new ATOM 0 HE21 GLN A 56 9.341 -0.462 -2.893 1.00 50.23 H new ATOM 0 HE22 GLN A 56 10.402 -0.476 -1.481 1.00 50.23 H new ATOM 844 N GLY A 57 5.405 -5.421 -1.346 1.00 70.53 N ATOM 845 CA GLY A 57 4.492 -6.444 -0.870 1.00 20.00 C ATOM 846 C GLY A 57 4.250 -7.531 -1.899 1.00 4.50 C ATOM 847 O GLY A 57 3.119 -7.980 -2.083 1.00 25.31 O ATOM 0 H GLY A 57 5.497 -5.367 -2.360 1.00 70.53 H new ATOM 0 HA2 GLY A 57 4.895 -6.892 0.039 1.00 20.00 H new ATOM 0 HA3 GLY A 57 3.541 -5.982 -0.604 1.00 20.00 H new ATOM 851 N SER A 58 5.316 -7.952 -2.573 1.00 75.40 N ATOM 852 CA SER A 58 5.213 -8.989 -3.593 1.00 61.23 C ATOM 853 C SER A 58 6.596 -9.401 -4.090 1.00 54.34 C ATOM 854 O SER A 58 7.061 -10.508 -3.820 1.00 63.00 O ATOM 855 CB SER A 58 4.362 -8.498 -4.766 1.00 43.11 C ATOM 856 OG SER A 58 3.622 -9.561 -5.340 1.00 62.40 O ATOM 0 H SER A 58 6.260 -7.591 -2.431 1.00 75.40 H new ATOM 0 HA SER A 58 4.733 -9.859 -3.145 1.00 61.23 H new ATOM 0 HB2 SER A 58 3.680 -7.720 -4.424 1.00 43.11 H new ATOM 0 HB3 SER A 58 5.005 -8.048 -5.523 1.00 43.11 H new ATOM 0 HG SER A 58 2.683 -9.295 -5.429 1.00 62.40 H new ATOM 862 N CYS A 59 7.247 -8.501 -4.819 1.00 42.23 N ATOM 863 CA CYS A 59 8.576 -8.768 -5.356 1.00 2.11 C ATOM 864 C CYS A 59 9.634 -8.675 -4.260 1.00 30.30 C ATOM 865 O CYS A 59 9.392 -9.062 -3.116 1.00 42.04 O ATOM 866 CB CYS A 59 8.903 -7.783 -6.480 1.00 12.52 C ATOM 867 SG CYS A 59 10.634 -7.845 -7.044 1.00 32.30 S ATOM 0 H CYS A 59 6.876 -7.580 -5.052 1.00 42.23 H new ATOM 0 HA CYS A 59 8.581 -9.781 -5.757 1.00 2.11 H new ATOM 0 HB2 CYS A 59 8.249 -7.986 -7.328 1.00 12.52 H new ATOM 0 HB3 CYS A 59 8.679 -6.772 -6.139 1.00 12.52 H new