USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 593 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 39 HIS : no HE2:sc= -0.779 K(o=-0.77,f=-3.4!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= 0.0133 X(o=-0.77,f=-1.1) USER MOD Set 2.1: A 49 GLN : amide:sc= -0.163 K(o=-0.4,f=-1.1) USER MOD Set 2.2: A 57 ASN : amide:sc= -0.236 K(o=-0.4,f=-1.3) USER MOD Set 3.1: A 26 HIS : no HD1:sc= -3.5 K(o=-3.5,f=-4.3) USER MOD Set 3.2: A 30 TYR OH : rot 180:sc= 0 USER MOD Set 4.1: A 15 HIS : no HD1:sc= -3.95 K(o=-3.8,f=-6.1!) USER MOD Set 4.2: A 20 SER OG : rot 35:sc= 0.129 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot -64:sc= 0.814 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.0193 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0205 USER MOD Single : A 13 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.00954) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -3.11 K(o=-3.1,f=-4.4) USER MOD Single : A 17 HIS : no HD1:sc= -0.032 X(o=-0.032,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -172:sc= 0.744 (180deg=0.697) USER MOD Single : A 21 THR OG1 : rot 90:sc= -1.25 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 94:sc= 1.04 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot -170:sc= -0.396 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 94:sc= 1.2 USER MOD Single : A 72 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0357) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 HIS : no HD1:sc= -0.801 K(o=-0.8,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -13.046 -1.039 1.277 1.00 1.66 N ATOM 66 CA LYS A 5 -14.062 -0.506 0.383 1.00 0.97 C ATOM 67 C LYS A 5 -14.040 -1.218 -0.967 1.00 1.02 C ATOM 68 O LYS A 5 -14.935 -0.959 -1.762 1.00 2.02 O ATOM 69 CB LYS A 5 -13.869 0.999 0.152 1.00 1.43 C ATOM 70 CG LYS A 5 -15.212 1.699 -0.141 1.00 1.99 C ATOM 71 CD LYS A 5 -15.121 2.744 -1.267 1.00 2.78 C ATOM 72 CE LYS A 5 -15.586 4.130 -0.804 1.00 3.22 C ATOM 73 NZ LYS A 5 -16.949 4.451 -1.278 1.00 4.29 N ATOM 0 HA LYS A 5 -15.025 -0.676 0.865 1.00 0.97 H new ATOM 0 HB2 LYS A 5 -13.407 1.448 1.032 1.00 1.43 H new ATOM 0 HB3 LYS A 5 -13.185 1.156 -0.682 1.00 1.43 H new ATOM 0 HG2 LYS A 5 -15.954 0.948 -0.411 1.00 1.99 H new ATOM 0 HG3 LYS A 5 -15.567 2.185 0.768 1.00 1.99 H new ATOM 0 HD2 LYS A 5 -14.092 2.807 -1.621 1.00 2.78 H new ATOM 0 HD3 LYS A 5 -15.730 2.421 -2.111 1.00 2.78 H new ATOM 0 HE2 LYS A 5 -15.563 4.174 0.285 1.00 3.22 H new ATOM 0 HE3 LYS A 5 -14.890 4.885 -1.168 1.00 3.22 H new ATOM 0 HZ1 LYS A 5 -17.220 5.397 -0.941 1.00 4.29 H new ATOM 0 HZ2 LYS A 5 -16.968 4.436 -2.318 1.00 4.29 H new ATOM 0 HZ3 LYS A 5 -17.620 3.747 -0.909 1.00 4.29 H new ATOM 87 N TYR A 6 -13.070 -2.123 -1.187 1.00 1.14 N ATOM 88 CA TYR A 6 -12.830 -2.853 -2.414 1.00 1.08 C ATOM 89 C TYR A 6 -12.520 -1.879 -3.562 1.00 1.03 C ATOM 90 O TYR A 6 -13.338 -1.040 -3.922 1.00 1.44 O ATOM 91 CB TYR A 6 -14.025 -3.786 -2.652 1.00 1.19 C ATOM 92 CG TYR A 6 -13.817 -5.240 -2.277 1.00 1.11 C ATOM 93 CD1 TYR A 6 -13.247 -5.586 -1.038 1.00 2.33 C ATOM 94 CD2 TYR A 6 -14.234 -6.254 -3.159 1.00 1.75 C ATOM 95 CE1 TYR A 6 -13.033 -6.935 -0.707 1.00 2.45 C ATOM 96 CE2 TYR A 6 -14.043 -7.607 -2.826 1.00 2.23 C ATOM 97 CZ TYR A 6 -13.419 -7.950 -1.609 1.00 1.93 C ATOM 98 OH TYR A 6 -13.152 -9.255 -1.334 1.00 2.55 O ATOM 0 H TYR A 6 -12.399 -2.369 -0.459 1.00 1.14 H new ATOM 0 HA TYR A 6 -11.944 -3.485 -2.349 1.00 1.08 H new ATOM 0 HB2 TYR A 6 -14.877 -3.404 -2.089 1.00 1.19 H new ATOM 0 HB3 TYR A 6 -14.294 -3.738 -3.707 1.00 1.19 H new ATOM 0 HD1 TYR A 6 -12.973 -4.811 -0.338 1.00 2.33 H new ATOM 0 HD2 TYR A 6 -14.703 -5.992 -4.096 1.00 1.75 H new ATOM 0 HE1 TYR A 6 -12.574 -7.195 0.236 1.00 2.45 H new ATOM 0 HE2 TYR A 6 -14.374 -8.382 -3.501 1.00 2.23 H new ATOM 0 HH TYR A 6 -12.182 -9.392 -1.307 1.00 2.55 H new ATOM 108 N TYR A 7 -11.312 -1.937 -4.133 1.00 0.66 N ATOM 109 CA TYR A 7 -10.925 -1.107 -5.236 1.00 0.59 C ATOM 110 C TYR A 7 -10.298 -1.990 -6.309 1.00 0.78 C ATOM 111 O TYR A 7 -9.886 -3.115 -6.041 1.00 0.87 O ATOM 112 CB TYR A 7 -9.939 -0.083 -4.697 1.00 0.46 C ATOM 113 CG TYR A 7 -10.605 1.110 -4.040 1.00 0.40 C ATOM 114 CD1 TYR A 7 -11.139 2.153 -4.817 1.00 1.97 C ATOM 115 CD2 TYR A 7 -10.704 1.175 -2.643 1.00 1.76 C ATOM 116 CE1 TYR A 7 -11.735 3.270 -4.208 1.00 2.18 C ATOM 117 CE2 TYR A 7 -11.276 2.295 -2.018 1.00 1.64 C ATOM 118 CZ TYR A 7 -11.794 3.351 -2.800 1.00 0.73 C ATOM 119 OH TYR A 7 -12.305 4.463 -2.197 1.00 0.97 O ATOM 0 H TYR A 7 -10.579 -2.576 -3.825 1.00 0.66 H new ATOM 0 HA TYR A 7 -11.771 -0.588 -5.686 1.00 0.59 H new ATOM 0 HB2 TYR A 7 -9.284 -0.567 -3.973 1.00 0.46 H new ATOM 0 HB3 TYR A 7 -9.308 0.267 -5.514 1.00 0.46 H new ATOM 0 HD1 TYR A 7 -11.090 2.095 -5.894 1.00 1.97 H new ATOM 0 HD2 TYR A 7 -10.337 0.356 -2.042 1.00 1.76 H new ATOM 0 HE1 TYR A 7 -12.146 4.063 -4.815 1.00 2.18 H new ATOM 0 HE2 TYR A 7 -11.320 2.349 -0.940 1.00 1.64 H new ATOM 0 HH TYR A 7 -12.272 4.352 -1.224 1.00 0.97 H new ATOM 129 N THR A 8 -10.215 -1.475 -7.530 1.00 0.93 N ATOM 130 CA THR A 8 -9.669 -2.206 -8.658 1.00 1.14 C ATOM 131 C THR A 8 -8.257 -1.707 -8.902 1.00 1.08 C ATOM 132 O THR A 8 -7.887 -0.641 -8.406 1.00 1.09 O ATOM 133 CB THR A 8 -10.531 -1.924 -9.888 1.00 1.29 C ATOM 134 OG1 THR A 8 -10.575 -0.529 -10.102 1.00 1.30 O ATOM 135 CG2 THR A 8 -11.951 -2.450 -9.704 1.00 1.30 C ATOM 0 H THR A 8 -10.528 -0.532 -7.763 1.00 0.93 H new ATOM 0 HA THR A 8 -9.659 -3.278 -8.460 1.00 1.14 H new ATOM 0 HB THR A 8 -10.090 -2.432 -10.746 1.00 1.29 H new ATOM 0 HG1 THR A 8 -11.124 -0.336 -10.890 1.00 1.30 H new ATOM 0 HG21 THR A 8 -12.538 -2.233 -10.597 1.00 1.30 H new ATOM 0 HG22 THR A 8 -11.922 -3.527 -9.542 1.00 1.30 H new ATOM 0 HG23 THR A 8 -12.410 -1.966 -8.842 1.00 1.30 H new ATOM 143 N LEU A 9 -7.484 -2.418 -9.725 1.00 1.03 N ATOM 144 CA LEU A 9 -6.126 -1.985 -10.030 1.00 0.94 C ATOM 145 C LEU A 9 -6.157 -0.591 -10.631 1.00 0.81 C ATOM 146 O LEU A 9 -5.324 0.235 -10.284 1.00 0.71 O ATOM 147 CB LEU A 9 -5.384 -2.937 -10.971 1.00 1.04 C ATOM 148 CG LEU A 9 -5.231 -4.375 -10.471 1.00 1.22 C ATOM 149 CD1 LEU A 9 -5.032 -4.469 -8.957 1.00 1.34 C ATOM 150 CD2 LEU A 9 -6.442 -5.188 -10.886 1.00 1.36 C ATOM 0 H LEU A 9 -7.772 -3.282 -10.184 1.00 1.03 H new ATOM 0 HA LEU A 9 -5.577 -1.984 -9.088 1.00 0.94 H new ATOM 0 HB2 LEU A 9 -5.909 -2.957 -11.926 1.00 1.04 H new ATOM 0 HB3 LEU A 9 -4.391 -2.530 -11.162 1.00 1.04 H new ATOM 0 HG LEU A 9 -4.327 -4.777 -10.929 1.00 1.22 H new ATOM 0 HD11 LEU A 9 -4.930 -5.515 -8.668 1.00 1.34 H new ATOM 0 HD12 LEU A 9 -4.131 -3.925 -8.674 1.00 1.34 H new ATOM 0 HD13 LEU A 9 -5.893 -4.034 -8.449 1.00 1.34 H new ATOM 0 HD21 LEU A 9 -6.332 -6.212 -10.529 1.00 1.36 H new ATOM 0 HD22 LEU A 9 -7.341 -4.748 -10.454 1.00 1.36 H new ATOM 0 HD23 LEU A 9 -6.524 -5.189 -11.973 1.00 1.36 H new ATOM 162 N GLU A 10 -7.124 -0.319 -11.508 1.00 0.87 N ATOM 163 CA GLU A 10 -7.280 0.985 -12.133 1.00 0.84 C ATOM 164 C GLU A 10 -7.440 2.075 -11.079 1.00 0.74 C ATOM 165 O GLU A 10 -6.857 3.146 -11.223 1.00 0.68 O ATOM 166 CB GLU A 10 -8.485 0.951 -13.079 1.00 1.04 C ATOM 167 CG GLU A 10 -8.097 0.245 -14.383 1.00 1.91 C ATOM 168 CD GLU A 10 -9.336 -0.178 -15.169 1.00 2.55 C ATOM 169 OE1 GLU A 10 -9.968 0.718 -15.770 1.00 2.55 O ATOM 170 OE2 GLU A 10 -9.630 -1.394 -15.147 1.00 4.01 O ATOM 0 H GLU A 10 -7.821 -1.003 -11.803 1.00 0.87 H new ATOM 0 HA GLU A 10 -6.384 1.218 -12.709 1.00 0.84 H new ATOM 0 HB2 GLU A 10 -9.317 0.430 -12.605 1.00 1.04 H new ATOM 0 HB3 GLU A 10 -8.823 1.966 -13.290 1.00 1.04 H new ATOM 0 HG2 GLU A 10 -7.486 0.911 -14.992 1.00 1.91 H new ATOM 0 HG3 GLU A 10 -7.488 -0.631 -14.159 1.00 1.91 H new ATOM 177 N GLU A 11 -8.169 1.802 -9.995 1.00 0.82 N ATOM 178 CA GLU A 11 -8.344 2.782 -8.949 1.00 0.72 C ATOM 179 C GLU A 11 -7.045 2.987 -8.199 1.00 0.56 C ATOM 180 O GLU A 11 -6.642 4.123 -8.003 1.00 0.48 O ATOM 181 CB GLU A 11 -9.431 2.324 -7.990 1.00 0.81 C ATOM 182 CG GLU A 11 -10.808 2.456 -8.635 1.00 1.80 C ATOM 183 CD GLU A 11 -11.196 3.921 -8.873 1.00 1.67 C ATOM 184 OE1 GLU A 11 -11.659 4.546 -7.895 1.00 2.16 O ATOM 185 OE2 GLU A 11 -11.020 4.399 -10.021 1.00 2.43 O ATOM 0 H GLU A 11 -8.641 0.913 -9.829 1.00 0.82 H new ATOM 0 HA GLU A 11 -8.640 3.729 -9.400 1.00 0.72 H new ATOM 0 HB2 GLU A 11 -9.256 1.287 -7.702 1.00 0.81 H new ATOM 0 HB3 GLU A 11 -9.393 2.919 -7.077 1.00 0.81 H new ATOM 0 HG2 GLU A 11 -10.816 1.921 -9.584 1.00 1.80 H new ATOM 0 HG3 GLU A 11 -11.554 1.983 -7.996 1.00 1.80 H new ATOM 192 N ILE A 12 -6.346 1.925 -7.804 1.00 0.58 N ATOM 193 CA ILE A 12 -5.119 2.090 -7.024 1.00 0.53 C ATOM 194 C ILE A 12 -4.061 2.792 -7.896 1.00 0.48 C ATOM 195 O ILE A 12 -3.228 3.562 -7.417 1.00 0.51 O ATOM 196 CB ILE A 12 -4.672 0.724 -6.462 1.00 0.70 C ATOM 197 CG1 ILE A 12 -5.834 0.074 -5.678 1.00 0.58 C ATOM 198 CG2 ILE A 12 -3.436 0.848 -5.549 1.00 0.88 C ATOM 199 CD1 ILE A 12 -6.052 -1.378 -6.117 1.00 1.07 C ATOM 0 H ILE A 12 -6.601 0.958 -8.006 1.00 0.58 H new ATOM 0 HA ILE A 12 -5.282 2.730 -6.157 1.00 0.53 H new ATOM 0 HB ILE A 12 -4.396 0.096 -7.309 1.00 0.70 H new ATOM 0 HG12 ILE A 12 -5.619 0.106 -4.610 1.00 0.58 H new ATOM 0 HG13 ILE A 12 -6.748 0.646 -5.836 1.00 0.58 H new ATOM 0 HG21 ILE A 12 -3.158 -0.138 -5.177 1.00 0.88 H new ATOM 0 HG22 ILE A 12 -2.606 1.269 -6.116 1.00 0.88 H new ATOM 0 HG23 ILE A 12 -3.669 1.501 -4.708 1.00 0.88 H new ATOM 0 HD11 ILE A 12 -6.876 -1.810 -5.549 1.00 1.07 H new ATOM 0 HD12 ILE A 12 -6.291 -1.405 -7.180 1.00 1.07 H new ATOM 0 HD13 ILE A 12 -5.144 -1.953 -5.935 1.00 1.07 H new ATOM 211 N LYS A 13 -4.145 2.614 -9.214 1.00 0.45 N ATOM 212 CA LYS A 13 -3.266 3.241 -10.195 1.00 0.49 C ATOM 213 C LYS A 13 -3.707 4.672 -10.521 1.00 0.54 C ATOM 214 O LYS A 13 -2.999 5.376 -11.234 1.00 0.82 O ATOM 215 CB LYS A 13 -3.215 2.335 -11.432 1.00 0.66 C ATOM 216 CG LYS A 13 -2.408 1.077 -11.054 1.00 1.12 C ATOM 217 CD LYS A 13 -2.871 -0.215 -11.731 1.00 1.17 C ATOM 218 CE LYS A 13 -1.852 -0.824 -12.690 1.00 1.78 C ATOM 219 NZ LYS A 13 -1.532 0.097 -13.797 1.00 2.27 N ATOM 0 H LYS A 13 -4.849 2.011 -9.639 1.00 0.45 H new ATOM 0 HA LYS A 13 -2.260 3.343 -9.788 1.00 0.49 H new ATOM 0 HB2 LYS A 13 -4.222 2.063 -11.750 1.00 0.66 H new ATOM 0 HB3 LYS A 13 -2.746 2.854 -12.268 1.00 0.66 H new ATOM 0 HG2 LYS A 13 -1.361 1.246 -11.305 1.00 1.12 H new ATOM 0 HG3 LYS A 13 -2.459 0.942 -9.974 1.00 1.12 H new ATOM 0 HD2 LYS A 13 -3.111 -0.948 -10.961 1.00 1.17 H new ATOM 0 HD3 LYS A 13 -3.792 -0.014 -12.278 1.00 1.17 H new ATOM 0 HE2 LYS A 13 -0.940 -1.070 -12.145 1.00 1.78 H new ATOM 0 HE3 LYS A 13 -2.244 -1.757 -13.094 1.00 1.78 H new ATOM 0 HZ1 LYS A 13 -0.930 -0.391 -14.491 1.00 2.27 H new ATOM 0 HZ2 LYS A 13 -2.412 0.405 -14.257 1.00 2.27 H new ATOM 0 HZ3 LYS A 13 -1.028 0.926 -13.424 1.00 2.27 H new ATOM 233 N LYS A 14 -4.835 5.119 -9.967 1.00 0.53 N ATOM 234 CA LYS A 14 -5.377 6.469 -10.079 1.00 0.65 C ATOM 235 C LYS A 14 -4.892 7.384 -8.951 1.00 0.64 C ATOM 236 O LYS A 14 -5.089 8.593 -9.039 1.00 0.96 O ATOM 237 CB LYS A 14 -6.913 6.371 -10.039 1.00 0.79 C ATOM 238 CG LYS A 14 -7.581 7.015 -11.247 1.00 1.22 C ATOM 239 CD LYS A 14 -9.050 6.583 -11.272 1.00 1.98 C ATOM 240 CE LYS A 14 -9.881 7.609 -12.042 1.00 2.84 C ATOM 241 NZ LYS A 14 -10.855 6.954 -12.937 1.00 3.77 N ATOM 0 H LYS A 14 -5.426 4.513 -9.397 1.00 0.53 H new ATOM 0 HA LYS A 14 -5.032 6.906 -11.016 1.00 0.65 H new ATOM 0 HB2 LYS A 14 -7.204 5.322 -9.986 1.00 0.79 H new ATOM 0 HB3 LYS A 14 -7.279 6.849 -9.130 1.00 0.79 H new ATOM 0 HG2 LYS A 14 -7.506 8.101 -11.188 1.00 1.22 H new ATOM 0 HG3 LYS A 14 -7.080 6.710 -12.166 1.00 1.22 H new ATOM 0 HD2 LYS A 14 -9.142 5.603 -11.740 1.00 1.98 H new ATOM 0 HD3 LYS A 14 -9.427 6.487 -10.254 1.00 1.98 H new ATOM 0 HE2 LYS A 14 -10.408 8.254 -11.339 1.00 2.84 H new ATOM 0 HE3 LYS A 14 -9.220 8.249 -12.627 1.00 2.84 H new ATOM 0 HZ1 LYS A 14 -11.402 7.678 -13.444 1.00 3.77 H new ATOM 0 HZ2 LYS A 14 -10.350 6.358 -13.623 1.00 3.77 H new ATOM 0 HZ3 LYS A 14 -11.500 6.363 -12.375 1.00 3.77 H new ATOM 255 N HIS A 15 -4.305 6.839 -7.881 1.00 0.51 N ATOM 256 CA HIS A 15 -3.760 7.648 -6.797 1.00 0.69 C ATOM 257 C HIS A 15 -2.297 7.963 -7.126 1.00 1.18 C ATOM 258 O HIS A 15 -1.974 8.237 -8.277 1.00 2.81 O ATOM 259 CB HIS A 15 -3.994 6.932 -5.457 1.00 0.88 C ATOM 260 CG HIS A 15 -5.472 6.785 -5.184 1.00 0.82 C ATOM 261 ND1 HIS A 15 -6.292 7.724 -4.597 1.00 1.10 N ATOM 262 CD2 HIS A 15 -6.272 5.753 -5.587 1.00 0.80 C ATOM 263 CE1 HIS A 15 -7.552 7.264 -4.657 1.00 1.14 C ATOM 264 NE2 HIS A 15 -7.590 6.086 -5.286 1.00 0.91 N ATOM 0 H HIS A 15 -4.197 5.834 -7.746 1.00 0.51 H new ATOM 0 HA HIS A 15 -4.265 8.608 -6.695 1.00 0.69 H new ATOM 0 HB2 HIS A 15 -3.523 5.949 -5.476 1.00 0.88 H new ATOM 0 HB3 HIS A 15 -3.524 7.495 -4.651 1.00 0.88 H new ATOM 0 HD2 HIS A 15 -5.940 4.839 -6.057 1.00 0.80 H new ATOM 0 HE1 HIS A 15 -8.414 7.775 -4.253 1.00 1.14 H new ATOM 0 HE2 HIS A 15 -8.422 5.538 -5.503 1.00 0.91 H new ATOM 272 N ASN A 16 -1.389 7.903 -6.148 1.00 0.82 N ATOM 273 CA ASN A 16 0.055 7.979 -6.358 1.00 0.81 C ATOM 274 C ASN A 16 0.483 9.396 -6.710 1.00 0.91 C ATOM 275 O ASN A 16 1.400 9.599 -7.501 1.00 1.37 O ATOM 276 CB ASN A 16 0.522 6.949 -7.398 1.00 0.81 C ATOM 277 CG ASN A 16 -0.352 5.708 -7.362 1.00 2.16 C ATOM 278 OD1 ASN A 16 -0.676 5.217 -6.285 1.00 4.01 O ATOM 279 ND2 ASN A 16 -0.861 5.274 -8.504 1.00 2.26 N ATOM 0 H ASN A 16 -1.646 7.798 -5.166 1.00 0.82 H new ATOM 0 HA ASN A 16 0.549 7.723 -5.421 1.00 0.81 H new ATOM 0 HB2 ASN A 16 0.491 7.392 -8.394 1.00 0.81 H new ATOM 0 HB3 ASN A 16 1.559 6.674 -7.204 1.00 0.81 H new ATOM 0 HD21 ASN A 16 -1.540 4.513 -8.503 1.00 2.26 H new ATOM 0 HD22 ASN A 16 -0.574 5.700 -9.385 1.00 2.26 H new ATOM 286 N HIS A 17 -0.193 10.383 -6.122 1.00 0.77 N ATOM 287 CA HIS A 17 0.030 11.779 -6.455 1.00 1.07 C ATOM 288 C HIS A 17 0.793 12.464 -5.325 1.00 1.31 C ATOM 289 O HIS A 17 1.978 12.756 -5.458 1.00 2.79 O ATOM 290 CB HIS A 17 -1.310 12.455 -6.775 1.00 1.13 C ATOM 291 CG HIS A 17 -1.810 12.147 -8.166 1.00 1.52 C ATOM 292 ND1 HIS A 17 -1.438 12.812 -9.314 1.00 2.73 N ATOM 293 CD2 HIS A 17 -2.719 11.185 -8.522 1.00 1.51 C ATOM 294 CE1 HIS A 17 -2.111 12.259 -10.338 1.00 3.47 C ATOM 295 NE2 HIS A 17 -2.908 11.274 -9.903 1.00 2.72 N ATOM 0 H HIS A 17 -0.905 10.233 -5.407 1.00 0.77 H new ATOM 0 HA HIS A 17 0.648 11.863 -7.349 1.00 1.07 H new ATOM 0 HB2 HIS A 17 -2.055 12.133 -6.048 1.00 1.13 H new ATOM 0 HB3 HIS A 17 -1.202 13.534 -6.665 1.00 1.13 H new ATOM 0 HD2 HIS A 17 -3.201 10.485 -7.856 1.00 1.51 H new ATOM 0 HE1 HIS A 17 -2.021 12.567 -11.369 1.00 3.47 H new ATOM 0 HE2 HIS A 17 -3.532 10.700 -10.470 1.00 2.72 H new ATOM 303 N SER A 18 0.112 12.756 -4.214 1.00 1.24 N ATOM 304 CA SER A 18 0.737 13.455 -3.087 1.00 1.21 C ATOM 305 C SER A 18 -0.189 13.517 -1.872 1.00 1.05 C ATOM 306 O SER A 18 0.258 13.576 -0.727 1.00 1.76 O ATOM 307 CB SER A 18 1.076 14.892 -3.510 1.00 1.68 C ATOM 308 OG SER A 18 2.315 15.282 -2.964 1.00 1.98 O ATOM 0 H SER A 18 -0.870 12.520 -4.070 1.00 1.24 H new ATOM 0 HA SER A 18 1.635 12.902 -2.811 1.00 1.21 H new ATOM 0 HB2 SER A 18 1.112 14.959 -4.597 1.00 1.68 H new ATOM 0 HB3 SER A 18 0.293 15.572 -3.175 1.00 1.68 H new ATOM 0 HG SER A 18 2.521 16.199 -3.242 1.00 1.98 H new ATOM 314 N LYS A 19 -1.502 13.534 -2.117 1.00 1.13 N ATOM 315 CA LYS A 19 -2.529 13.430 -1.087 1.00 1.05 C ATOM 316 C LYS A 19 -3.215 12.067 -1.192 1.00 1.00 C ATOM 317 O LYS A 19 -4.299 11.873 -0.654 1.00 1.56 O ATOM 318 CB LYS A 19 -3.508 14.618 -1.194 1.00 1.50 C ATOM 319 CG LYS A 19 -3.243 15.653 -0.091 1.00 2.36 C ATOM 320 CD LYS A 19 -1.887 16.356 -0.260 1.00 3.13 C ATOM 321 CE LYS A 19 -1.095 16.364 1.058 1.00 4.73 C ATOM 322 NZ LYS A 19 0.343 16.063 0.859 1.00 6.15 N ATOM 0 H LYS A 19 -1.885 13.622 -3.058 1.00 1.13 H new ATOM 0 HA LYS A 19 -2.084 13.489 -0.094 1.00 1.05 H new ATOM 0 HB2 LYS A 19 -3.407 15.090 -2.171 1.00 1.50 H new ATOM 0 HB3 LYS A 19 -4.533 14.256 -1.119 1.00 1.50 H new ATOM 0 HG2 LYS A 19 -4.039 16.398 -0.097 1.00 2.36 H new ATOM 0 HG3 LYS A 19 -3.275 15.160 0.881 1.00 2.36 H new ATOM 0 HD2 LYS A 19 -1.307 15.851 -1.033 1.00 3.13 H new ATOM 0 HD3 LYS A 19 -2.045 17.380 -0.598 1.00 3.13 H new ATOM 0 HE2 LYS A 19 -1.196 17.340 1.533 1.00 4.73 H new ATOM 0 HE3 LYS A 19 -1.525 15.631 1.741 1.00 4.73 H new ATOM 0 HZ1 LYS A 19 0.805 15.947 1.784 1.00 6.15 H new ATOM 0 HZ2 LYS A 19 0.441 15.185 0.310 1.00 6.15 H new ATOM 0 HZ3 LYS A 19 0.793 16.846 0.343 1.00 6.15 H new ATOM 336 N SER A 20 -2.590 11.123 -1.896 1.00 0.67 N ATOM 337 CA SER A 20 -3.050 9.758 -1.987 1.00 0.71 C ATOM 338 C SER A 20 -1.872 8.907 -2.468 1.00 0.84 C ATOM 339 O SER A 20 -1.323 9.134 -3.549 1.00 1.86 O ATOM 340 CB SER A 20 -4.282 9.683 -2.886 1.00 0.84 C ATOM 341 OG SER A 20 -4.036 10.155 -4.198 1.00 2.70 O ATOM 0 H SER A 20 -1.736 11.300 -2.424 1.00 0.67 H new ATOM 0 HA SER A 20 -3.373 9.367 -1.022 1.00 0.71 H new ATOM 0 HB2 SER A 20 -4.627 8.650 -2.936 1.00 0.84 H new ATOM 0 HB3 SER A 20 -5.087 10.267 -2.440 1.00 0.84 H new ATOM 0 HG SER A 20 -3.122 9.922 -4.463 1.00 2.70 H new ATOM 347 N THR A 21 -1.438 7.961 -1.643 1.00 0.47 N ATOM 348 CA THR A 21 -0.356 7.045 -1.924 1.00 0.36 C ATOM 349 C THR A 21 -0.831 5.687 -1.459 1.00 0.28 C ATOM 350 O THR A 21 -0.655 5.300 -0.303 1.00 0.32 O ATOM 351 CB THR A 21 0.922 7.506 -1.226 1.00 0.40 C ATOM 352 OG1 THR A 21 1.378 8.670 -1.886 1.00 0.66 O ATOM 353 CG2 THR A 21 2.007 6.426 -1.253 1.00 0.35 C ATOM 0 H THR A 21 -1.853 7.811 -0.723 1.00 0.47 H new ATOM 0 HA THR A 21 -0.106 7.004 -2.984 1.00 0.36 H new ATOM 0 HB THR A 21 0.705 7.711 -0.178 1.00 0.40 H new ATOM 0 HG1 THR A 21 0.980 9.461 -1.466 1.00 0.66 H new ATOM 0 HG21 THR A 21 2.899 6.794 -0.746 1.00 0.35 H new ATOM 0 HG22 THR A 21 1.644 5.533 -0.745 1.00 0.35 H new ATOM 0 HG23 THR A 21 2.252 6.182 -2.287 1.00 0.35 H new ATOM 361 N TRP A 22 -1.505 4.996 -2.369 1.00 0.30 N ATOM 362 CA TRP A 22 -1.915 3.635 -2.118 1.00 0.32 C ATOM 363 C TRP A 22 -0.799 2.730 -2.601 1.00 0.33 C ATOM 364 O TRP A 22 0.159 3.216 -3.189 1.00 0.34 O ATOM 365 CB TRP A 22 -3.232 3.375 -2.837 1.00 0.41 C ATOM 366 CG TRP A 22 -4.385 4.186 -2.340 1.00 0.29 C ATOM 367 CD1 TRP A 22 -4.339 5.159 -1.401 1.00 0.35 C ATOM 368 CD2 TRP A 22 -5.783 4.080 -2.723 1.00 0.30 C ATOM 369 NE1 TRP A 22 -5.598 5.668 -1.193 1.00 0.46 N ATOM 370 CE2 TRP A 22 -6.529 5.049 -1.991 1.00 0.42 C ATOM 371 CE3 TRP A 22 -6.495 3.245 -3.605 1.00 0.33 C ATOM 372 CZ2 TRP A 22 -7.910 5.204 -2.139 1.00 0.52 C ATOM 373 CZ3 TRP A 22 -7.879 3.408 -3.791 1.00 0.41 C ATOM 374 CH2 TRP A 22 -8.577 4.393 -3.069 1.00 0.50 C ATOM 0 H TRP A 22 -1.775 5.361 -3.282 1.00 0.30 H new ATOM 0 HA TRP A 22 -2.086 3.443 -1.059 1.00 0.32 H new ATOM 0 HB2 TRP A 22 -3.096 3.575 -3.900 1.00 0.41 H new ATOM 0 HB3 TRP A 22 -3.480 2.318 -2.741 1.00 0.41 H new ATOM 0 HD1 TRP A 22 -3.445 5.487 -0.891 1.00 0.35 H new ATOM 0 HE1 TRP A 22 -5.814 6.412 -0.530 1.00 0.46 H new ATOM 0 HE3 TRP A 22 -5.972 2.470 -4.145 1.00 0.33 H new ATOM 0 HZ2 TRP A 22 -8.451 5.931 -1.551 1.00 0.52 H new ATOM 0 HZ3 TRP A 22 -8.407 2.776 -4.489 1.00 0.41 H new ATOM 0 HH2 TRP A 22 -9.636 4.526 -3.232 1.00 0.50 H new ATOM 385 N LEU A 23 -0.894 1.432 -2.337 1.00 0.42 N ATOM 386 CA LEU A 23 0.046 0.407 -2.768 1.00 0.52 C ATOM 387 C LEU A 23 -0.531 -0.943 -2.370 1.00 0.71 C ATOM 388 O LEU A 23 -1.444 -0.995 -1.551 1.00 0.86 O ATOM 389 CB LEU A 23 1.457 0.689 -2.213 1.00 0.49 C ATOM 390 CG LEU A 23 1.503 1.098 -0.726 1.00 0.60 C ATOM 391 CD1 LEU A 23 1.415 -0.110 0.196 1.00 0.87 C ATOM 392 CD2 LEU A 23 2.782 1.900 -0.434 1.00 0.73 C ATOM 0 H LEU A 23 -1.665 1.049 -1.791 1.00 0.42 H new ATOM 0 HA LEU A 23 0.176 0.408 -3.850 1.00 0.52 H new ATOM 0 HB2 LEU A 23 2.069 -0.203 -2.348 1.00 0.49 H new ATOM 0 HB3 LEU A 23 1.913 1.481 -2.807 1.00 0.49 H new ATOM 0 HG LEU A 23 0.634 1.725 -0.530 1.00 0.60 H new ATOM 0 HD11 LEU A 23 1.451 0.221 1.234 1.00 0.87 H new ATOM 0 HD12 LEU A 23 0.479 -0.638 0.016 1.00 0.87 H new ATOM 0 HD13 LEU A 23 2.253 -0.779 -0.000 1.00 0.87 H new ATOM 0 HD21 LEU A 23 2.802 2.182 0.619 1.00 0.73 H new ATOM 0 HD22 LEU A 23 3.655 1.289 -0.662 1.00 0.73 H new ATOM 0 HD23 LEU A 23 2.797 2.798 -1.051 1.00 0.73 H new ATOM 404 N ILE A 24 -0.014 -2.042 -2.911 1.00 0.75 N ATOM 405 CA ILE A 24 -0.554 -3.371 -2.662 1.00 0.87 C ATOM 406 C ILE A 24 0.559 -4.145 -1.959 1.00 0.87 C ATOM 407 O ILE A 24 1.622 -4.305 -2.554 1.00 0.84 O ATOM 408 CB ILE A 24 -0.874 -4.053 -4.011 1.00 0.89 C ATOM 409 CG1 ILE A 24 -1.647 -3.148 -4.978 1.00 0.87 C ATOM 410 CG2 ILE A 24 -1.575 -5.407 -3.835 1.00 0.95 C ATOM 411 CD1 ILE A 24 -2.906 -2.531 -4.378 1.00 2.26 C ATOM 0 H ILE A 24 0.793 -2.034 -3.535 1.00 0.75 H new ATOM 0 HA ILE A 24 -1.466 -3.335 -2.066 1.00 0.87 H new ATOM 0 HB ILE A 24 0.096 -4.245 -4.470 1.00 0.89 H new ATOM 0 HG12 ILE A 24 -0.988 -2.348 -5.316 1.00 0.87 H new ATOM 0 HG13 ILE A 24 -1.923 -3.727 -5.859 1.00 0.87 H new ATOM 0 HG21 ILE A 24 -1.777 -5.842 -4.814 1.00 0.95 H new ATOM 0 HG22 ILE A 24 -0.933 -6.078 -3.265 1.00 0.95 H new ATOM 0 HG23 ILE A 24 -2.514 -5.264 -3.301 1.00 0.95 H new ATOM 0 HD11 ILE A 24 -3.396 -1.905 -5.124 1.00 2.26 H new ATOM 0 HD12 ILE A 24 -3.586 -3.323 -4.066 1.00 2.26 H new ATOM 0 HD13 ILE A 24 -2.637 -1.923 -3.514 1.00 2.26 H new ATOM 423 N LEU A 25 0.367 -4.616 -0.719 1.00 0.98 N ATOM 424 CA LEU A 25 1.421 -5.344 0.003 1.00 1.08 C ATOM 425 C LEU A 25 1.080 -6.798 0.265 1.00 1.54 C ATOM 426 O LEU A 25 1.616 -7.365 1.208 1.00 2.96 O ATOM 427 CB LEU A 25 1.788 -4.689 1.324 1.00 1.06 C ATOM 428 CG LEU A 25 2.181 -3.240 1.111 1.00 0.77 C ATOM 429 CD1 LEU A 25 2.558 -2.633 2.438 1.00 0.85 C ATOM 430 CD2 LEU A 25 3.368 -3.135 0.171 1.00 1.44 C ATOM 0 H LEU A 25 -0.503 -4.507 -0.197 1.00 0.98 H new ATOM 0 HA LEU A 25 2.277 -5.304 -0.671 1.00 1.08 H new ATOM 0 HB2 LEU A 25 0.943 -4.745 2.011 1.00 1.06 H new ATOM 0 HB3 LEU A 25 2.612 -5.231 1.788 1.00 1.06 H new ATOM 0 HG LEU A 25 1.335 -2.711 0.672 1.00 0.77 H new ATOM 0 HD11 LEU A 25 2.842 -1.591 2.294 1.00 0.85 H new ATOM 0 HD12 LEU A 25 1.707 -2.687 3.117 1.00 0.85 H new ATOM 0 HD13 LEU A 25 3.398 -3.182 2.864 1.00 0.85 H new ATOM 0 HD21 LEU A 25 3.632 -2.086 0.033 1.00 1.44 H new ATOM 0 HD22 LEU A 25 4.217 -3.670 0.596 1.00 1.44 H new ATOM 0 HD23 LEU A 25 3.109 -3.573 -0.793 1.00 1.44 H new ATOM 442 N HIS A 26 0.180 -7.369 -0.545 1.00 0.65 N ATOM 443 CA HIS A 26 -0.401 -8.709 -0.418 1.00 0.71 C ATOM 444 C HIS A 26 -1.835 -8.712 -0.941 1.00 0.73 C ATOM 445 O HIS A 26 -2.769 -8.704 -0.149 1.00 1.21 O ATOM 446 CB HIS A 26 -0.338 -9.283 1.015 1.00 0.74 C ATOM 447 CG HIS A 26 -0.900 -8.409 2.122 1.00 2.11 C ATOM 448 ND1 HIS A 26 -0.933 -8.721 3.461 1.00 3.74 N ATOM 449 CD2 HIS A 26 -1.382 -7.137 1.990 1.00 3.04 C ATOM 450 CE1 HIS A 26 -1.444 -7.660 4.112 1.00 5.18 C ATOM 451 NE2 HIS A 26 -1.753 -6.677 3.255 1.00 4.86 N ATOM 0 H HIS A 26 -0.185 -6.874 -1.359 1.00 0.65 H new ATOM 0 HA HIS A 26 0.214 -9.371 -1.028 1.00 0.71 H new ATOM 0 HB2 HIS A 26 -0.873 -10.233 1.026 1.00 0.74 H new ATOM 0 HB3 HIS A 26 0.704 -9.502 1.249 1.00 0.74 H new ATOM 0 HD2 HIS A 26 -1.462 -6.583 1.066 1.00 3.04 H new ATOM 0 HE1 HIS A 26 -1.586 -7.608 5.181 1.00 5.18 H new ATOM 0 HE2 HIS A 26 -2.174 -5.776 3.481 1.00 4.86 H new ATOM 459 N HIS A 27 -2.010 -8.767 -2.265 1.00 0.76 N ATOM 460 CA HIS A 27 -3.294 -8.680 -2.967 1.00 0.87 C ATOM 461 C HIS A 27 -4.367 -7.855 -2.237 1.00 0.79 C ATOM 462 O HIS A 27 -5.525 -8.242 -2.182 1.00 0.92 O ATOM 463 CB HIS A 27 -3.808 -10.107 -3.210 1.00 0.98 C ATOM 464 CG HIS A 27 -2.762 -11.029 -3.782 1.00 2.26 C ATOM 465 ND1 HIS A 27 -2.319 -11.054 -5.085 1.00 3.93 N ATOM 466 CD2 HIS A 27 -2.041 -11.953 -3.075 1.00 2.92 C ATOM 467 CE1 HIS A 27 -1.347 -11.983 -5.157 1.00 4.81 C ATOM 468 NE2 HIS A 27 -1.143 -12.554 -3.959 1.00 4.13 N ATOM 0 H HIS A 27 -1.224 -8.878 -2.906 1.00 0.76 H new ATOM 0 HA HIS A 27 -3.110 -8.149 -3.901 1.00 0.87 H new ATOM 0 HB2 HIS A 27 -4.171 -10.520 -2.269 1.00 0.98 H new ATOM 0 HB3 HIS A 27 -4.659 -10.068 -3.890 1.00 0.98 H new ATOM 0 HD2 HIS A 27 -2.147 -12.177 -2.024 1.00 2.92 H new ATOM 0 HE1 HIS A 27 -0.805 -12.235 -6.057 1.00 4.81 H new ATOM 0 HE2 HIS A 27 -0.465 -13.283 -3.738 1.00 4.13 H new ATOM 476 N LYS A 28 -3.991 -6.710 -1.666 1.00 0.67 N ATOM 477 CA LYS A 28 -4.830 -5.865 -0.824 1.00 0.57 C ATOM 478 C LYS A 28 -4.458 -4.430 -1.121 1.00 0.45 C ATOM 479 O LYS A 28 -3.463 -4.209 -1.795 1.00 0.51 O ATOM 480 CB LYS A 28 -4.548 -6.157 0.652 1.00 0.64 C ATOM 481 CG LYS A 28 -5.194 -7.455 1.153 1.00 1.11 C ATOM 482 CD LYS A 28 -6.347 -7.190 2.128 1.00 1.50 C ATOM 483 CE LYS A 28 -6.005 -7.745 3.507 1.00 1.53 C ATOM 484 NZ LYS A 28 -6.315 -9.190 3.566 1.00 1.85 N ATOM 0 H LYS A 28 -3.051 -6.332 -1.785 1.00 0.67 H new ATOM 0 HA LYS A 28 -5.885 -6.053 -1.024 1.00 0.57 H new ATOM 0 HB2 LYS A 28 -3.470 -6.215 0.803 1.00 0.64 H new ATOM 0 HB3 LYS A 28 -4.910 -5.324 1.255 1.00 0.64 H new ATOM 0 HG2 LYS A 28 -5.564 -8.026 0.302 1.00 1.11 H new ATOM 0 HG3 LYS A 28 -4.439 -8.068 1.644 1.00 1.11 H new ATOM 0 HD2 LYS A 28 -6.538 -6.119 2.195 1.00 1.50 H new ATOM 0 HD3 LYS A 28 -7.261 -7.654 1.757 1.00 1.50 H new ATOM 0 HE2 LYS A 28 -4.948 -7.583 3.721 1.00 1.53 H new ATOM 0 HE3 LYS A 28 -6.570 -7.213 4.272 1.00 1.53 H new ATOM 0 HZ1 LYS A 28 -6.078 -9.558 4.510 1.00 1.85 H new ATOM 0 HZ2 LYS A 28 -7.328 -9.335 3.382 1.00 1.85 H new ATOM 0 HZ3 LYS A 28 -5.757 -9.694 2.848 1.00 1.85 H new ATOM 498 N VAL A 29 -5.190 -3.456 -0.599 1.00 0.44 N ATOM 499 CA VAL A 29 -4.956 -2.072 -0.925 1.00 0.41 C ATOM 500 C VAL A 29 -4.720 -1.333 0.375 1.00 0.37 C ATOM 501 O VAL A 29 -5.620 -1.160 1.200 1.00 0.35 O ATOM 502 CB VAL A 29 -6.178 -1.573 -1.663 1.00 0.41 C ATOM 503 CG1 VAL A 29 -6.349 -0.073 -1.580 1.00 0.64 C ATOM 504 CG2 VAL A 29 -6.266 -2.054 -3.092 1.00 0.65 C ATOM 0 H VAL A 29 -5.956 -3.610 0.057 1.00 0.44 H new ATOM 0 HA VAL A 29 -4.085 -1.920 -1.563 1.00 0.41 H new ATOM 0 HB VAL A 29 -7.016 -2.025 -1.132 1.00 0.41 H new ATOM 0 HG11 VAL A 29 -7.243 0.222 -2.129 1.00 0.64 H new ATOM 0 HG12 VAL A 29 -6.449 0.225 -0.536 1.00 0.64 H new ATOM 0 HG13 VAL A 29 -5.478 0.417 -2.015 1.00 0.64 H new ATOM 0 HG21 VAL A 29 -7.168 -1.655 -3.555 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -5.392 -1.711 -3.646 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -6.301 -3.143 -3.108 1.00 0.65 H new ATOM 514 N TYR A 30 -3.479 -0.913 0.538 1.00 0.49 N ATOM 515 CA TYR A 30 -3.008 -0.118 1.628 1.00 0.46 C ATOM 516 C TYR A 30 -2.922 1.325 1.165 1.00 0.40 C ATOM 517 O TYR A 30 -2.662 1.590 -0.006 1.00 0.51 O ATOM 518 CB TYR A 30 -1.650 -0.689 2.043 1.00 0.52 C ATOM 519 CG TYR A 30 -1.694 -1.776 3.097 1.00 0.73 C ATOM 520 CD1 TYR A 30 -2.579 -1.692 4.178 1.00 2.01 C ATOM 521 CD2 TYR A 30 -0.827 -2.874 3.019 1.00 1.81 C ATOM 522 CE1 TYR A 30 -2.667 -2.736 5.105 1.00 2.28 C ATOM 523 CE2 TYR A 30 -0.819 -3.869 4.015 1.00 1.89 C ATOM 524 CZ TYR A 30 -1.765 -3.813 5.061 1.00 1.40 C ATOM 525 OH TYR A 30 -1.795 -4.750 6.050 1.00 1.80 O ATOM 0 H TYR A 30 -2.742 -1.137 -0.130 1.00 0.49 H new ATOM 0 HA TYR A 30 -3.673 -0.141 2.491 1.00 0.46 H new ATOM 0 HB2 TYR A 30 -1.156 -1.087 1.156 1.00 0.52 H new ATOM 0 HB3 TYR A 30 -1.030 0.127 2.414 1.00 0.52 H new ATOM 0 HD1 TYR A 30 -3.198 -0.815 4.297 1.00 2.01 H new ATOM 0 HD2 TYR A 30 -0.153 -2.959 2.180 1.00 1.81 H new ATOM 0 HE1 TYR A 30 -3.436 -2.714 5.863 1.00 2.28 H new ATOM 0 HE2 TYR A 30 -0.094 -4.669 3.979 1.00 1.89 H new ATOM 0 HH TYR A 30 -1.111 -5.430 5.877 1.00 1.80 H new ATOM 535 N ASP A 31 -3.131 2.240 2.103 1.00 0.32 N ATOM 536 CA ASP A 31 -3.130 3.672 1.929 1.00 0.32 C ATOM 537 C ASP A 31 -2.276 4.245 3.030 1.00 0.40 C ATOM 538 O ASP A 31 -2.646 4.218 4.200 1.00 0.58 O ATOM 539 CB ASP A 31 -4.531 4.248 2.051 1.00 0.51 C ATOM 540 CG ASP A 31 -4.520 5.732 1.717 1.00 0.63 C ATOM 541 OD1 ASP A 31 -3.402 6.261 1.528 1.00 1.48 O ATOM 542 OD2 ASP A 31 -5.608 6.310 1.502 1.00 1.85 O ATOM 0 H ASP A 31 -3.318 1.974 3.070 1.00 0.32 H new ATOM 0 HA ASP A 31 -2.751 3.920 0.937 1.00 0.32 H new ATOM 0 HB2 ASP A 31 -5.208 3.722 1.379 1.00 0.51 H new ATOM 0 HB3 ASP A 31 -4.907 4.098 3.063 1.00 0.51 H new ATOM 547 N LEU A 32 -1.094 4.703 2.656 1.00 0.40 N ATOM 548 CA LEU A 32 -0.145 5.184 3.622 1.00 0.56 C ATOM 549 C LEU A 32 0.112 6.657 3.361 1.00 0.49 C ATOM 550 O LEU A 32 1.172 7.143 3.715 1.00 0.55 O ATOM 551 CB LEU A 32 1.131 4.329 3.629 1.00 0.72 C ATOM 552 CG LEU A 32 1.078 2.973 2.923 1.00 0.51 C ATOM 553 CD1 LEU A 32 2.507 2.462 2.871 1.00 0.53 C ATOM 554 CD2 LEU A 32 0.219 1.986 3.706 1.00 0.52 C ATOM 0 H LEU A 32 -0.776 4.748 1.688 1.00 0.40 H new ATOM 0 HA LEU A 32 -0.552 5.089 4.629 1.00 0.56 H new ATOM 0 HB2 LEU A 32 1.930 4.914 3.174 1.00 0.72 H new ATOM 0 HB3 LEU A 32 1.414 4.156 4.667 1.00 0.72 H new ATOM 0 HG LEU A 32 0.642 3.076 1.929 1.00 0.51 H new ATOM 0 HD11 LEU A 32 2.529 1.492 2.375 1.00 0.53 H new ATOM 0 HD12 LEU A 32 3.126 3.167 2.316 1.00 0.53 H new ATOM 0 HD13 LEU A 32 2.894 2.360 3.885 1.00 0.53 H new ATOM 0 HD21 LEU A 32 0.197 1.029 3.184 1.00 0.52 H new ATOM 0 HD22 LEU A 32 0.641 1.847 4.701 1.00 0.52 H new ATOM 0 HD23 LEU A 32 -0.795 2.376 3.793 1.00 0.52 H new ATOM 566 N THR A 33 -0.818 7.403 2.762 1.00 0.43 N ATOM 567 CA THR A 33 -0.615 8.812 2.480 1.00 0.35 C ATOM 568 C THR A 33 -0.148 9.588 3.709 1.00 0.34 C ATOM 569 O THR A 33 0.905 10.216 3.693 1.00 0.40 O ATOM 570 CB THR A 33 -1.950 9.387 2.009 1.00 0.48 C ATOM 571 OG1 THR A 33 -2.462 8.658 0.935 1.00 1.53 O ATOM 572 CG2 THR A 33 -1.788 10.800 1.504 1.00 1.23 C ATOM 0 H THR A 33 -1.725 7.044 2.463 1.00 0.43 H new ATOM 0 HA THR A 33 0.162 8.907 1.721 1.00 0.35 H new ATOM 0 HB THR A 33 -2.615 9.346 2.871 1.00 0.48 H new ATOM 0 HG1 THR A 33 -3.081 7.975 1.268 1.00 1.53 H new ATOM 0 HG21 THR A 33 -2.755 11.182 1.176 1.00 1.23 H new ATOM 0 HG22 THR A 33 -1.401 11.430 2.305 1.00 1.23 H new ATOM 0 HG23 THR A 33 -1.091 10.809 0.666 1.00 1.23 H new ATOM 580 N LYS A 34 -0.923 9.555 4.797 1.00 0.55 N ATOM 581 CA LYS A 34 -0.570 10.294 6.007 1.00 0.64 C ATOM 582 C LYS A 34 0.553 9.587 6.766 1.00 0.57 C ATOM 583 O LYS A 34 1.031 10.101 7.772 1.00 0.67 O ATOM 584 CB LYS A 34 -1.828 10.480 6.869 1.00 0.86 C ATOM 585 CG LYS A 34 -1.662 11.536 7.976 1.00 1.43 C ATOM 586 CD LYS A 34 -1.603 10.935 9.387 1.00 1.15 C ATOM 587 CE LYS A 34 -1.748 12.077 10.402 1.00 1.99 C ATOM 588 NZ LYS A 34 -0.760 11.990 11.498 1.00 2.57 N ATOM 0 H LYS A 34 -1.793 9.027 4.862 1.00 0.55 H new ATOM 0 HA LYS A 34 -0.191 11.280 5.740 1.00 0.64 H new ATOM 0 HB2 LYS A 34 -2.660 10.767 6.226 1.00 0.86 H new ATOM 0 HB3 LYS A 34 -2.091 9.525 7.325 1.00 0.86 H new ATOM 0 HG2 LYS A 34 -0.750 12.104 7.792 1.00 1.43 H new ATOM 0 HG3 LYS A 34 -2.492 12.240 7.923 1.00 1.43 H new ATOM 0 HD2 LYS A 34 -2.400 10.203 9.522 1.00 1.15 H new ATOM 0 HD3 LYS A 34 -0.659 10.410 9.537 1.00 1.15 H new ATOM 0 HE2 LYS A 34 -1.633 13.032 9.889 1.00 1.99 H new ATOM 0 HE3 LYS A 34 -2.754 12.060 10.822 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 -0.900 12.783 12.156 1.00 2.57 H new ATOM 0 HZ2 LYS A 34 -0.885 11.092 12.007 1.00 2.57 H new ATOM 0 HZ3 LYS A 34 0.201 12.033 11.103 1.00 2.57 H new ATOM 602 N PHE A 35 0.962 8.410 6.296 1.00 0.46 N ATOM 603 CA PHE A 35 1.997 7.590 6.885 1.00 0.44 C ATOM 604 C PHE A 35 3.307 7.692 6.119 1.00 0.33 C ATOM 605 O PHE A 35 4.331 7.281 6.630 1.00 0.37 O ATOM 606 CB PHE A 35 1.527 6.147 6.854 1.00 0.55 C ATOM 607 CG PHE A 35 2.528 5.170 7.428 1.00 0.50 C ATOM 608 CD1 PHE A 35 2.779 5.159 8.809 1.00 2.21 C ATOM 609 CD2 PHE A 35 3.293 4.355 6.572 1.00 2.01 C ATOM 610 CE1 PHE A 35 3.771 4.316 9.334 1.00 2.15 C ATOM 611 CE2 PHE A 35 4.243 3.473 7.099 1.00 2.07 C ATOM 612 CZ PHE A 35 4.505 3.480 8.478 1.00 0.50 C ATOM 0 H PHE A 35 0.558 7.992 5.458 1.00 0.46 H new ATOM 0 HA PHE A 35 2.176 7.936 7.903 1.00 0.44 H new ATOM 0 HB2 PHE A 35 0.593 6.066 7.411 1.00 0.55 H new ATOM 0 HB3 PHE A 35 1.309 5.867 5.823 1.00 0.55 H new ATOM 0 HD1 PHE A 35 2.209 5.799 9.467 1.00 2.21 H new ATOM 0 HD2 PHE A 35 3.146 4.411 5.504 1.00 2.01 H new ATOM 0 HE1 PHE A 35 3.969 4.311 10.396 1.00 2.15 H new ATOM 0 HE2 PHE A 35 4.771 2.791 6.449 1.00 2.07 H new ATOM 0 HZ PHE A 35 5.275 2.839 8.882 1.00 0.50 H new ATOM 622 N LEU A 36 3.301 8.243 4.913 1.00 0.30 N ATOM 623 CA LEU A 36 4.474 8.389 4.061 1.00 0.47 C ATOM 624 C LEU A 36 5.608 9.016 4.847 1.00 0.56 C ATOM 625 O LEU A 36 6.612 8.357 5.104 1.00 0.64 O ATOM 626 CB LEU A 36 4.046 9.291 2.872 1.00 0.54 C ATOM 627 CG LEU A 36 3.418 8.618 1.649 1.00 0.64 C ATOM 628 CD1 LEU A 36 3.311 9.636 0.506 1.00 1.08 C ATOM 629 CD2 LEU A 36 4.282 7.439 1.259 1.00 0.82 C ATOM 0 H LEU A 36 2.452 8.613 4.486 1.00 0.30 H new ATOM 0 HA LEU A 36 4.832 7.426 3.698 1.00 0.47 H new ATOM 0 HB2 LEU A 36 3.336 10.027 3.250 1.00 0.54 H new ATOM 0 HB3 LEU A 36 4.926 9.840 2.536 1.00 0.54 H new ATOM 0 HG LEU A 36 2.413 8.261 1.874 1.00 0.64 H new ATOM 0 HD11 LEU A 36 2.864 9.158 -0.366 1.00 1.08 H new ATOM 0 HD12 LEU A 36 2.687 10.473 0.821 1.00 1.08 H new ATOM 0 HD13 LEU A 36 4.306 10.001 0.250 1.00 1.08 H new ATOM 0 HD21 LEU A 36 3.851 6.945 0.388 1.00 0.82 H new ATOM 0 HD22 LEU A 36 5.286 7.788 1.019 1.00 0.82 H new ATOM 0 HD23 LEU A 36 4.332 6.734 2.089 1.00 0.82 H new ATOM 641 N GLU A 37 5.463 10.273 5.248 1.00 0.76 N ATOM 642 CA GLU A 37 6.509 10.925 6.022 1.00 0.98 C ATOM 643 C GLU A 37 6.543 10.399 7.464 1.00 0.95 C ATOM 644 O GLU A 37 7.502 10.626 8.192 1.00 1.52 O ATOM 645 CB GLU A 37 6.311 12.442 5.924 1.00 1.20 C ATOM 646 CG GLU A 37 7.660 13.165 5.843 1.00 2.04 C ATOM 647 CD GLU A 37 7.511 14.614 5.367 1.00 2.20 C ATOM 648 OE1 GLU A 37 6.433 15.202 5.616 1.00 2.40 O ATOM 649 OE2 GLU A 37 8.488 15.123 4.772 1.00 3.29 O ATOM 0 H GLU A 37 4.646 10.852 5.054 1.00 0.76 H new ATOM 0 HA GLU A 37 7.491 10.688 5.613 1.00 0.98 H new ATOM 0 HB2 GLU A 37 5.713 12.679 5.044 1.00 1.20 H new ATOM 0 HB3 GLU A 37 5.755 12.797 6.792 1.00 1.20 H new ATOM 0 HG2 GLU A 37 8.136 13.153 6.823 1.00 2.04 H new ATOM 0 HG3 GLU A 37 8.319 12.626 5.162 1.00 2.04 H new ATOM 656 N GLU A 38 5.513 9.650 7.865 1.00 0.72 N ATOM 657 CA GLU A 38 5.402 8.977 9.154 1.00 0.77 C ATOM 658 C GLU A 38 5.995 7.555 9.113 1.00 0.72 C ATOM 659 O GLU A 38 5.896 6.830 10.101 1.00 0.87 O ATOM 660 CB GLU A 38 3.913 8.965 9.553 1.00 0.95 C ATOM 661 CG GLU A 38 3.636 9.617 10.910 1.00 1.10 C ATOM 662 CD GLU A 38 4.096 8.750 12.080 1.00 1.88 C ATOM 663 OE1 GLU A 38 3.312 7.851 12.458 1.00 2.01 O ATOM 664 OE2 GLU A 38 5.189 9.045 12.612 1.00 3.62 O ATOM 0 H GLU A 38 4.699 9.491 7.271 1.00 0.72 H new ATOM 0 HA GLU A 38 5.982 9.516 9.903 1.00 0.77 H new ATOM 0 HB2 GLU A 38 3.336 9.482 8.786 1.00 0.95 H new ATOM 0 HB3 GLU A 38 3.560 7.934 9.576 1.00 0.95 H new ATOM 0 HG2 GLU A 38 4.142 10.582 10.956 1.00 1.10 H new ATOM 0 HG3 GLU A 38 2.568 9.812 11.004 1.00 1.10 H new ATOM 671 N HIS A 39 6.596 7.122 7.992 1.00 0.64 N ATOM 672 CA HIS A 39 7.139 5.781 7.849 1.00 0.62 C ATOM 673 C HIS A 39 8.582 5.814 8.326 1.00 0.63 C ATOM 674 O HIS A 39 9.360 6.632 7.836 1.00 0.87 O ATOM 675 CB HIS A 39 7.057 5.290 6.402 1.00 0.64 C ATOM 676 CG HIS A 39 7.809 4.002 6.108 1.00 0.43 C ATOM 677 ND1 HIS A 39 8.840 3.937 5.220 1.00 0.60 N ATOM 678 CD2 HIS A 39 7.564 2.719 6.535 1.00 0.45 C ATOM 679 CE1 HIS A 39 9.227 2.663 5.088 1.00 0.69 C ATOM 680 NE2 HIS A 39 8.463 1.876 5.858 1.00 0.45 N ATOM 0 H HIS A 39 6.714 7.703 7.162 1.00 0.64 H new ATOM 0 HA HIS A 39 6.554 5.082 8.447 1.00 0.62 H new ATOM 0 HB2 HIS A 39 6.008 5.146 6.144 1.00 0.64 H new ATOM 0 HB3 HIS A 39 7.441 6.073 5.748 1.00 0.64 H new ATOM 0 HD1 HIS A 39 9.252 4.733 4.733 1.00 0.60 H new ATOM 0 HD2 HIS A 39 6.820 2.415 7.256 1.00 0.45 H new ATOM 0 HE1 HIS A 39 10.033 2.321 4.456 1.00 0.69 H new ATOM 688 N PRO A 40 8.954 4.941 9.269 1.00 0.68 N ATOM 689 CA PRO A 40 10.299 4.880 9.796 1.00 0.67 C ATOM 690 C PRO A 40 11.247 4.292 8.750 1.00 0.99 C ATOM 691 O PRO A 40 11.470 3.086 8.693 1.00 1.88 O ATOM 692 CB PRO A 40 10.200 4.058 11.084 1.00 0.92 C ATOM 693 CG PRO A 40 8.946 3.204 10.901 1.00 1.29 C ATOM 694 CD PRO A 40 8.082 3.974 9.911 1.00 1.12 C ATOM 0 HA PRO A 40 10.717 5.860 10.027 1.00 0.67 H new ATOM 0 HB2 PRO A 40 11.085 3.438 11.227 1.00 0.92 H new ATOM 0 HB3 PRO A 40 10.117 4.702 11.960 1.00 0.92 H new ATOM 0 HG2 PRO A 40 9.196 2.214 10.519 1.00 1.29 H new ATOM 0 HG3 PRO A 40 8.426 3.059 11.848 1.00 1.29 H new ATOM 0 HD2 PRO A 40 7.641 3.301 9.176 1.00 1.12 H new ATOM 0 HD3 PRO A 40 7.258 4.473 10.421 1.00 1.12 H new ATOM 702 N GLY A 41 11.811 5.168 7.917 1.00 0.64 N ATOM 703 CA GLY A 41 12.780 4.807 6.902 1.00 0.96 C ATOM 704 C GLY A 41 12.749 5.829 5.774 1.00 0.67 C ATOM 705 O GLY A 41 13.618 6.690 5.697 1.00 0.97 O ATOM 0 H GLY A 41 11.598 6.165 7.936 1.00 0.64 H new ATOM 0 HA2 GLY A 41 13.778 4.763 7.338 1.00 0.96 H new ATOM 0 HA3 GLY A 41 12.559 3.814 6.512 1.00 0.96 H new ATOM 709 N GLY A 42 11.754 5.733 4.891 1.00 0.66 N ATOM 710 CA GLY A 42 11.616 6.667 3.781 1.00 0.91 C ATOM 711 C GLY A 42 10.184 6.764 3.275 1.00 0.66 C ATOM 712 O GLY A 42 9.508 5.757 3.119 1.00 1.29 O ATOM 0 H GLY A 42 11.031 5.014 4.926 1.00 0.66 H new ATOM 0 HA2 GLY A 42 11.954 7.654 4.097 1.00 0.91 H new ATOM 0 HA3 GLY A 42 12.266 6.354 2.964 1.00 0.91 H new ATOM 716 N GLU A 43 9.729 7.966 2.951 1.00 0.80 N ATOM 717 CA GLU A 43 8.409 8.207 2.395 1.00 0.60 C ATOM 718 C GLU A 43 8.400 8.009 0.882 1.00 0.58 C ATOM 719 O GLU A 43 7.469 7.464 0.295 1.00 0.44 O ATOM 720 CB GLU A 43 8.034 9.634 2.797 1.00 0.76 C ATOM 721 CG GLU A 43 8.792 10.804 2.150 1.00 1.22 C ATOM 722 CD GLU A 43 7.904 11.518 1.128 1.00 2.46 C ATOM 723 OE1 GLU A 43 7.025 12.289 1.573 1.00 3.56 O ATOM 724 OE2 GLU A 43 8.073 11.244 -0.081 1.00 3.43 O ATOM 0 H GLU A 43 10.279 8.816 3.070 1.00 0.80 H new ATOM 0 HA GLU A 43 7.677 7.497 2.780 1.00 0.60 H new ATOM 0 HB2 GLU A 43 6.973 9.770 2.586 1.00 0.76 H new ATOM 0 HB3 GLU A 43 8.157 9.717 3.877 1.00 0.76 H new ATOM 0 HG2 GLU A 43 9.111 11.508 2.919 1.00 1.22 H new ATOM 0 HG3 GLU A 43 9.694 10.435 1.662 1.00 1.22 H new ATOM 731 N GLU A 44 9.499 8.409 0.259 1.00 0.73 N ATOM 732 CA GLU A 44 9.577 8.458 -1.209 1.00 0.81 C ATOM 733 C GLU A 44 9.597 7.042 -1.750 1.00 0.76 C ATOM 734 O GLU A 44 8.979 6.748 -2.771 1.00 0.71 O ATOM 735 CB GLU A 44 10.806 9.206 -1.743 1.00 1.04 C ATOM 736 CG GLU A 44 10.866 9.103 -3.284 1.00 1.64 C ATOM 737 CD GLU A 44 11.833 10.104 -3.921 1.00 2.54 C ATOM 738 OE1 GLU A 44 11.449 11.290 -4.018 1.00 3.95 O ATOM 739 OE2 GLU A 44 12.932 9.667 -4.328 1.00 2.67 O ATOM 0 H GLU A 44 10.350 8.705 0.737 1.00 0.73 H new ATOM 0 HA GLU A 44 8.700 9.011 -1.547 1.00 0.81 H new ATOM 0 HB2 GLU A 44 10.762 10.253 -1.443 1.00 1.04 H new ATOM 0 HB3 GLU A 44 11.713 8.787 -1.308 1.00 1.04 H new ATOM 0 HG2 GLU A 44 11.165 8.092 -3.562 1.00 1.64 H new ATOM 0 HG3 GLU A 44 9.868 9.264 -3.691 1.00 1.64 H new ATOM 746 N VAL A 45 10.273 6.143 -1.037 1.00 0.82 N ATOM 747 CA VAL A 45 10.244 4.754 -1.418 1.00 0.87 C ATOM 748 C VAL A 45 8.807 4.257 -1.386 1.00 0.71 C ATOM 749 O VAL A 45 8.448 3.470 -2.262 1.00 0.79 O ATOM 750 CB VAL A 45 11.152 3.898 -0.533 1.00 1.02 C ATOM 751 CG1 VAL A 45 12.616 4.030 -0.954 1.00 1.55 C ATOM 752 CG2 VAL A 45 11.008 4.224 0.953 1.00 1.27 C ATOM 0 H VAL A 45 10.833 6.356 -0.211 1.00 0.82 H new ATOM 0 HA VAL A 45 10.633 4.663 -2.432 1.00 0.87 H new ATOM 0 HB VAL A 45 10.828 2.867 -0.675 1.00 1.02 H new ATOM 0 HG11 VAL A 45 13.238 3.411 -0.307 1.00 1.55 H new ATOM 0 HG12 VAL A 45 12.728 3.702 -1.988 1.00 1.55 H new ATOM 0 HG13 VAL A 45 12.927 5.071 -0.868 1.00 1.55 H new ATOM 0 HG21 VAL A 45 11.676 3.586 1.532 1.00 1.27 H new ATOM 0 HG22 VAL A 45 11.267 5.269 1.123 1.00 1.27 H new ATOM 0 HG23 VAL A 45 9.978 4.050 1.266 1.00 1.27 H new ATOM 762 N LEU A 46 7.942 4.730 -0.470 1.00 0.56 N ATOM 763 CA LEU A 46 6.591 4.213 -0.591 1.00 0.50 C ATOM 764 C LEU A 46 5.919 4.742 -1.872 1.00 0.45 C ATOM 765 O LEU A 46 5.063 4.071 -2.450 1.00 0.56 O ATOM 766 CB LEU A 46 5.816 4.574 0.667 1.00 0.48 C ATOM 767 CG LEU A 46 6.534 4.246 1.987 1.00 0.49 C ATOM 768 CD1 LEU A 46 5.519 4.015 3.100 1.00 0.75 C ATOM 769 CD2 LEU A 46 7.402 2.992 1.935 1.00 0.68 C ATOM 0 H LEU A 46 8.131 5.395 0.280 1.00 0.56 H new ATOM 0 HA LEU A 46 6.609 3.127 -0.682 1.00 0.50 H new ATOM 0 HB2 LEU A 46 5.595 5.641 0.646 1.00 0.48 H new ATOM 0 HB3 LEU A 46 4.860 4.050 0.650 1.00 0.48 H new ATOM 0 HG LEU A 46 7.174 5.109 2.171 1.00 0.49 H new ATOM 0 HD11 LEU A 46 6.043 3.784 4.028 1.00 0.75 H new ATOM 0 HD12 LEU A 46 4.918 4.914 3.237 1.00 0.75 H new ATOM 0 HD13 LEU A 46 4.869 3.182 2.833 1.00 0.75 H new ATOM 0 HD21 LEU A 46 7.871 2.834 2.906 1.00 0.68 H new ATOM 0 HD22 LEU A 46 6.782 2.130 1.687 1.00 0.68 H new ATOM 0 HD23 LEU A 46 8.173 3.115 1.175 1.00 0.68 H new ATOM 781 N ARG A 47 6.332 5.913 -2.370 1.00 0.42 N ATOM 782 CA ARG A 47 5.808 6.473 -3.614 1.00 0.43 C ATOM 783 C ARG A 47 6.382 5.796 -4.860 1.00 0.47 C ATOM 784 O ARG A 47 5.721 5.807 -5.894 1.00 0.52 O ATOM 785 CB ARG A 47 6.027 7.995 -3.647 1.00 0.56 C ATOM 786 CG ARG A 47 4.740 8.711 -4.083 1.00 1.08 C ATOM 787 CD ARG A 47 4.792 10.208 -3.764 1.00 1.82 C ATOM 788 NE ARG A 47 5.533 10.976 -4.773 1.00 2.13 N ATOM 789 CZ ARG A 47 5.650 12.310 -4.753 1.00 3.34 C ATOM 790 NH1 ARG A 47 5.149 13.007 -3.730 1.00 4.58 N ATOM 791 NH2 ARG A 47 6.266 12.946 -5.751 1.00 3.98 N ATOM 0 H ARG A 47 7.038 6.496 -1.920 1.00 0.42 H new ATOM 0 HA ARG A 47 4.737 6.273 -3.633 1.00 0.43 H new ATOM 0 HB2 ARG A 47 6.330 8.347 -2.661 1.00 0.56 H new ATOM 0 HB3 ARG A 47 6.837 8.238 -4.335 1.00 0.56 H new ATOM 0 HG2 ARG A 47 4.590 8.572 -5.154 1.00 1.08 H new ATOM 0 HG3 ARG A 47 3.884 8.261 -3.580 1.00 1.08 H new ATOM 0 HD2 ARG A 47 3.776 10.596 -3.692 1.00 1.82 H new ATOM 0 HD3 ARG A 47 5.258 10.352 -2.789 1.00 1.82 H new ATOM 0 HE ARG A 47 5.984 10.465 -5.532 1.00 2.13 H new ATOM 0 HH11 ARG A 47 4.678 12.523 -2.965 1.00 4.58 H new ATOM 0 HH12 ARG A 47 5.237 14.023 -3.713 1.00 4.58 H new ATOM 0 HH21 ARG A 47 6.650 12.416 -6.533 1.00 3.98 H new ATOM 0 HH22 ARG A 47 6.353 13.962 -5.732 1.00 3.98 H new ATOM 805 N GLU A 48 7.552 5.161 -4.779 1.00 0.48 N ATOM 806 CA GLU A 48 8.164 4.470 -5.917 1.00 0.53 C ATOM 807 C GLU A 48 7.356 3.240 -6.324 1.00 0.51 C ATOM 808 O GLU A 48 7.446 2.783 -7.459 1.00 0.61 O ATOM 809 CB GLU A 48 9.600 4.057 -5.551 1.00 0.57 C ATOM 810 CG GLU A 48 10.649 5.041 -6.084 1.00 0.76 C ATOM 811 CD GLU A 48 11.518 4.390 -7.162 1.00 1.08 C ATOM 812 OE1 GLU A 48 12.528 3.757 -6.778 1.00 1.68 O ATOM 813 OE2 GLU A 48 11.154 4.521 -8.351 1.00 2.35 O ATOM 0 H GLU A 48 8.103 5.111 -3.922 1.00 0.48 H new ATOM 0 HA GLU A 48 8.179 5.154 -6.766 1.00 0.53 H new ATOM 0 HB2 GLU A 48 9.689 3.988 -4.467 1.00 0.57 H new ATOM 0 HB3 GLU A 48 9.802 3.064 -5.952 1.00 0.57 H new ATOM 0 HG2 GLU A 48 10.152 5.920 -6.495 1.00 0.76 H new ATOM 0 HG3 GLU A 48 11.279 5.385 -5.264 1.00 0.76 H new ATOM 820 N GLN A 49 6.538 2.717 -5.414 1.00 0.43 N ATOM 821 CA GLN A 49 5.702 1.552 -5.665 1.00 0.44 C ATOM 822 C GLN A 49 4.226 1.900 -5.488 1.00 0.38 C ATOM 823 O GLN A 49 3.370 1.017 -5.465 1.00 0.38 O ATOM 824 CB GLN A 49 6.094 0.467 -4.675 1.00 0.47 C ATOM 825 CG GLN A 49 7.562 0.041 -4.766 1.00 0.55 C ATOM 826 CD GLN A 49 7.870 -0.779 -6.019 1.00 0.86 C ATOM 827 OE1 GLN A 49 6.982 -1.165 -6.770 1.00 1.57 O ATOM 828 NE2 GLN A 49 9.140 -1.064 -6.262 1.00 0.92 N ATOM 0 H GLN A 49 6.438 3.096 -4.472 1.00 0.43 H new ATOM 0 HA GLN A 49 5.849 1.209 -6.689 1.00 0.44 H new ATOM 0 HB2 GLN A 49 5.891 0.821 -3.664 1.00 0.47 H new ATOM 0 HB3 GLN A 49 5.462 -0.406 -4.839 1.00 0.47 H new ATOM 0 HG2 GLN A 49 8.194 0.929 -4.756 1.00 0.55 H new ATOM 0 HG3 GLN A 49 7.820 -0.544 -3.883 1.00 0.55 H new ATOM 0 HE21 GLN A 49 9.867 -0.735 -5.627 1.00 0.92 H new ATOM 0 HE22 GLN A 49 9.391 -1.613 -7.084 1.00 0.92 H new ATOM 837 N ALA A 50 3.924 3.185 -5.306 1.00 0.38 N ATOM 838 CA ALA A 50 2.558 3.628 -5.114 1.00 0.38 C ATOM 839 C ALA A 50 1.693 3.195 -6.294 1.00 0.36 C ATOM 840 O ALA A 50 2.110 3.271 -7.447 1.00 0.48 O ATOM 841 CB ALA A 50 2.506 5.138 -4.919 1.00 0.54 C ATOM 0 H ALA A 50 4.615 3.935 -5.289 1.00 0.38 H new ATOM 0 HA ALA A 50 2.162 3.162 -4.212 1.00 0.38 H new ATOM 0 HB1 ALA A 50 1.472 5.451 -4.776 1.00 0.54 H new ATOM 0 HB2 ALA A 50 3.092 5.412 -4.042 1.00 0.54 H new ATOM 0 HB3 ALA A 50 2.917 5.633 -5.799 1.00 0.54 H new ATOM 847 N GLY A 51 0.478 2.732 -6.001 1.00 0.35 N ATOM 848 CA GLY A 51 -0.447 2.246 -7.002 1.00 0.36 C ATOM 849 C GLY A 51 0.094 0.993 -7.677 1.00 0.37 C ATOM 850 O GLY A 51 -0.340 0.647 -8.773 1.00 0.43 O ATOM 0 H GLY A 51 0.113 2.687 -5.050 1.00 0.35 H new ATOM 0 HA2 GLY A 51 -1.409 2.028 -6.539 1.00 0.36 H new ATOM 0 HA3 GLY A 51 -0.621 3.020 -7.749 1.00 0.36 H new ATOM 854 N GLY A 52 1.059 0.329 -7.041 1.00 0.38 N ATOM 855 CA GLY A 52 1.790 -0.780 -7.605 1.00 0.42 C ATOM 856 C GLY A 52 1.984 -1.842 -6.534 1.00 0.39 C ATOM 857 O GLY A 52 1.532 -1.695 -5.396 1.00 0.40 O ATOM 0 H GLY A 52 1.354 0.563 -6.093 1.00 0.38 H new ATOM 0 HA2 GLY A 52 1.247 -1.196 -8.454 1.00 0.42 H new ATOM 0 HA3 GLY A 52 2.756 -0.442 -7.980 1.00 0.42 H new ATOM 861 N ASP A 53 2.626 -2.940 -6.916 1.00 0.43 N ATOM 862 CA ASP A 53 2.804 -4.086 -6.043 1.00 0.42 C ATOM 863 C ASP A 53 4.064 -3.892 -5.215 1.00 0.42 C ATOM 864 O ASP A 53 5.156 -4.291 -5.612 1.00 0.62 O ATOM 865 CB ASP A 53 2.825 -5.389 -6.857 1.00 0.48 C ATOM 866 CG ASP A 53 1.574 -6.217 -6.570 1.00 1.92 C ATOM 867 OD1 ASP A 53 1.323 -6.471 -5.369 1.00 3.21 O ATOM 868 OD2 ASP A 53 0.870 -6.561 -7.544 1.00 2.71 O ATOM 0 H ASP A 53 3.037 -3.057 -7.842 1.00 0.43 H new ATOM 0 HA ASP A 53 1.961 -4.167 -5.356 1.00 0.42 H new ATOM 0 HB2 ASP A 53 2.881 -5.160 -7.921 1.00 0.48 H new ATOM 0 HB3 ASP A 53 3.716 -5.966 -6.608 1.00 0.48 H new ATOM 873 N ALA A 54 3.927 -3.273 -4.042 1.00 0.39 N ATOM 874 CA ALA A 54 5.049 -3.168 -3.132 1.00 0.38 C ATOM 875 C ALA A 54 5.146 -4.408 -2.252 1.00 0.48 C ATOM 876 O ALA A 54 6.073 -4.489 -1.451 1.00 0.53 O ATOM 877 CB ALA A 54 4.905 -1.909 -2.285 1.00 0.40 C ATOM 0 H ALA A 54 3.062 -2.846 -3.711 1.00 0.39 H new ATOM 0 HA ALA A 54 5.971 -3.099 -3.710 1.00 0.38 H new ATOM 0 HB1 ALA A 54 5.750 -1.832 -1.601 1.00 0.40 H new ATOM 0 HB2 ALA A 54 4.883 -1.034 -2.935 1.00 0.40 H new ATOM 0 HB3 ALA A 54 3.979 -1.959 -1.713 1.00 0.40 H new ATOM 883 N THR A 55 4.228 -5.373 -2.371 1.00 0.58 N ATOM 884 CA THR A 55 4.289 -6.588 -1.573 1.00 0.69 C ATOM 885 C THR A 55 5.631 -7.266 -1.747 1.00 0.71 C ATOM 886 O THR A 55 6.203 -7.747 -0.777 1.00 0.71 O ATOM 887 CB THR A 55 3.120 -7.515 -1.880 1.00 0.88 C ATOM 888 OG1 THR A 55 3.061 -8.532 -0.910 1.00 2.02 O ATOM 889 CG2 THR A 55 3.206 -8.172 -3.222 1.00 1.94 C ATOM 0 H THR A 55 3.437 -5.330 -3.014 1.00 0.58 H new ATOM 0 HA THR A 55 4.195 -6.319 -0.521 1.00 0.69 H new ATOM 0 HB THR A 55 2.230 -6.886 -1.874 1.00 0.88 H new ATOM 0 HG1 THR A 55 2.415 -9.214 -1.190 1.00 2.02 H new ATOM 0 HG21 THR A 55 2.339 -8.816 -3.368 1.00 1.94 H new ATOM 0 HG22 THR A 55 3.226 -7.409 -4.000 1.00 1.94 H new ATOM 0 HG23 THR A 55 4.116 -8.770 -3.277 1.00 1.94 H new ATOM 897 N GLU A 56 6.173 -7.241 -2.965 1.00 0.73 N ATOM 898 CA GLU A 56 7.458 -7.855 -3.200 1.00 0.82 C ATOM 899 C GLU A 56 8.547 -7.141 -2.413 1.00 0.69 C ATOM 900 O GLU A 56 9.384 -7.817 -1.842 1.00 0.81 O ATOM 901 CB GLU A 56 7.774 -7.883 -4.699 1.00 0.99 C ATOM 902 CG GLU A 56 7.082 -9.079 -5.373 1.00 2.06 C ATOM 903 CD GLU A 56 7.906 -9.637 -6.537 1.00 2.58 C ATOM 904 OE1 GLU A 56 9.051 -10.064 -6.275 1.00 3.14 O ATOM 905 OE2 GLU A 56 7.373 -9.656 -7.669 1.00 3.52 O ATOM 0 H GLU A 56 5.744 -6.808 -3.783 1.00 0.73 H new ATOM 0 HA GLU A 56 7.421 -8.886 -2.849 1.00 0.82 H new ATOM 0 HB2 GLU A 56 7.443 -6.954 -5.164 1.00 0.99 H new ATOM 0 HB3 GLU A 56 8.852 -7.947 -4.848 1.00 0.99 H new ATOM 0 HG2 GLU A 56 6.917 -9.865 -4.636 1.00 2.06 H new ATOM 0 HG3 GLU A 56 6.101 -8.773 -5.737 1.00 2.06 H new ATOM 912 N ASN A 57 8.532 -5.807 -2.317 1.00 0.59 N ATOM 913 CA ASN A 57 9.559 -5.081 -1.574 1.00 0.55 C ATOM 914 C ASN A 57 9.419 -5.361 -0.090 1.00 0.46 C ATOM 915 O ASN A 57 10.367 -5.781 0.571 1.00 0.52 O ATOM 916 CB ASN A 57 9.429 -3.565 -1.793 1.00 0.58 C ATOM 917 CG ASN A 57 10.258 -3.090 -2.970 1.00 1.02 C ATOM 918 OD1 ASN A 57 9.737 -2.534 -3.926 1.00 2.24 O ATOM 919 ND2 ASN A 57 11.569 -3.275 -2.910 1.00 1.67 N ATOM 0 H ASN A 57 7.821 -5.213 -2.744 1.00 0.59 H new ATOM 0 HA ASN A 57 10.531 -5.417 -1.936 1.00 0.55 H new ATOM 0 HB2 ASN A 57 8.382 -3.311 -1.960 1.00 0.58 H new ATOM 0 HB3 ASN A 57 9.744 -3.040 -0.891 1.00 0.58 H new ATOM 0 HD21 ASN A 57 12.165 -2.951 -3.672 1.00 1.67 H new ATOM 0 HD22 ASN A 57 11.982 -3.742 -2.102 1.00 1.67 H new ATOM 926 N PHE A 58 8.223 -5.081 0.425 1.00 0.45 N ATOM 927 CA PHE A 58 7.892 -5.359 1.825 1.00 0.46 C ATOM 928 C PHE A 58 8.341 -6.769 2.255 1.00 0.44 C ATOM 929 O PHE A 58 8.929 -6.912 3.328 1.00 0.45 O ATOM 930 CB PHE A 58 6.391 -5.122 2.050 1.00 0.64 C ATOM 931 CG PHE A 58 5.991 -5.017 3.510 1.00 0.92 C ATOM 932 CD1 PHE A 58 5.985 -6.164 4.317 1.00 1.55 C ATOM 933 CD2 PHE A 58 5.649 -3.775 4.076 1.00 2.73 C ATOM 934 CE1 PHE A 58 5.661 -6.063 5.673 1.00 1.65 C ATOM 935 CE2 PHE A 58 5.281 -3.683 5.430 1.00 3.03 C ATOM 936 CZ PHE A 58 5.294 -4.829 6.238 1.00 1.72 C ATOM 0 H PHE A 58 7.462 -4.660 -0.108 1.00 0.45 H new ATOM 0 HA PHE A 58 8.446 -4.671 2.464 1.00 0.46 H new ATOM 0 HB2 PHE A 58 6.098 -4.206 1.538 1.00 0.64 H new ATOM 0 HB3 PHE A 58 5.833 -5.937 1.589 1.00 0.64 H new ATOM 0 HD1 PHE A 58 6.231 -7.125 3.891 1.00 1.55 H new ATOM 0 HD2 PHE A 58 5.669 -2.885 3.465 1.00 2.73 H new ATOM 0 HE1 PHE A 58 5.693 -6.945 6.295 1.00 1.65 H new ATOM 0 HE2 PHE A 58 4.989 -2.731 5.847 1.00 3.03 H new ATOM 0 HZ PHE A 58 5.025 -4.764 7.282 1.00 1.72 H new ATOM 946 N GLU A 59 8.095 -7.800 1.439 1.00 0.55 N ATOM 947 CA GLU A 59 8.450 -9.184 1.727 1.00 0.69 C ATOM 948 C GLU A 59 9.937 -9.457 1.486 1.00 0.72 C ATOM 949 O GLU A 59 10.496 -10.315 2.162 1.00 0.92 O ATOM 950 CB GLU A 59 7.618 -10.118 0.832 1.00 0.96 C ATOM 951 CG GLU A 59 6.168 -10.293 1.322 1.00 1.43 C ATOM 952 CD GLU A 59 5.893 -11.666 1.953 1.00 1.94 C ATOM 953 OE1 GLU A 59 6.119 -12.682 1.255 1.00 2.42 O ATOM 954 OE2 GLU A 59 5.419 -11.689 3.115 1.00 2.79 O ATOM 0 H GLU A 59 7.631 -7.686 0.538 1.00 0.55 H new ATOM 0 HA GLU A 59 8.240 -9.368 2.781 1.00 0.69 H new ATOM 0 HB2 GLU A 59 7.606 -9.723 -0.184 1.00 0.96 H new ATOM 0 HB3 GLU A 59 8.101 -11.094 0.789 1.00 0.96 H new ATOM 0 HG2 GLU A 59 5.944 -9.516 2.052 1.00 1.43 H new ATOM 0 HG3 GLU A 59 5.489 -10.146 0.482 1.00 1.43 H new ATOM 961 N ASP A 60 10.584 -8.739 0.559 1.00 0.69 N ATOM 962 CA ASP A 60 11.985 -8.956 0.180 1.00 0.84 C ATOM 963 C ASP A 60 12.843 -8.809 1.427 1.00 0.93 C ATOM 964 O ASP A 60 13.672 -9.653 1.763 1.00 1.26 O ATOM 965 CB ASP A 60 12.452 -7.908 -0.858 1.00 0.80 C ATOM 966 CG ASP A 60 13.345 -8.472 -1.961 1.00 1.14 C ATOM 967 OD1 ASP A 60 13.935 -9.553 -1.752 1.00 1.83 O ATOM 968 OD2 ASP A 60 13.453 -7.778 -2.998 1.00 2.13 O ATOM 0 H ASP A 60 10.141 -7.979 0.043 1.00 0.69 H new ATOM 0 HA ASP A 60 12.081 -9.949 -0.259 1.00 0.84 H new ATOM 0 HB2 ASP A 60 11.575 -7.450 -1.315 1.00 0.80 H new ATOM 0 HB3 ASP A 60 12.991 -7.115 -0.340 1.00 0.80 H new ATOM 973 N VAL A 61 12.613 -7.698 2.128 1.00 0.79 N ATOM 974 CA VAL A 61 13.293 -7.422 3.378 1.00 1.07 C ATOM 975 C VAL A 61 12.634 -8.204 4.512 1.00 0.91 C ATOM 976 O VAL A 61 13.326 -8.700 5.400 1.00 1.32 O ATOM 977 CB VAL A 61 13.328 -5.904 3.607 1.00 1.27 C ATOM 978 CG1 VAL A 61 11.942 -5.288 3.840 1.00 1.65 C ATOM 979 CG2 VAL A 61 14.251 -5.556 4.777 1.00 2.84 C ATOM 0 H VAL A 61 11.954 -6.974 1.842 1.00 0.79 H new ATOM 0 HA VAL A 61 14.329 -7.759 3.343 1.00 1.07 H new ATOM 0 HB VAL A 61 13.716 -5.472 2.685 1.00 1.27 H new ATOM 0 HG11 VAL A 61 12.043 -4.214 3.995 1.00 1.65 H new ATOM 0 HG12 VAL A 61 11.311 -5.472 2.970 1.00 1.65 H new ATOM 0 HG13 VAL A 61 11.486 -5.740 4.721 1.00 1.65 H new ATOM 0 HG21 VAL A 61 14.262 -4.476 4.923 1.00 2.84 H new ATOM 0 HG22 VAL A 61 13.888 -6.041 5.683 1.00 2.84 H new ATOM 0 HG23 VAL A 61 15.261 -5.903 4.559 1.00 2.84 H new ATOM 989 N GLY A 62 11.304 -8.339 4.486 1.00 0.60 N ATOM 990 CA GLY A 62 10.563 -9.168 5.415 1.00 0.98 C ATOM 991 C GLY A 62 9.669 -8.289 6.273 1.00 1.31 C ATOM 992 O GLY A 62 8.498 -8.621 6.469 1.00 2.90 O ATOM 0 H GLY A 62 10.712 -7.864 3.805 1.00 0.60 H new ATOM 0 HA2 GLY A 62 9.961 -9.896 4.870 1.00 0.98 H new ATOM 0 HA3 GLY A 62 11.251 -9.731 6.045 1.00 0.98 H new ATOM 996 N HIS A 63 10.225 -7.165 6.761 1.00 0.44 N ATOM 997 CA HIS A 63 9.640 -6.280 7.769 1.00 0.43 C ATOM 998 C HIS A 63 9.272 -7.049 9.051 1.00 0.53 C ATOM 999 O HIS A 63 9.219 -8.278 9.078 1.00 1.11 O ATOM 1000 CB HIS A 63 8.433 -5.540 7.170 1.00 0.50 C ATOM 1001 CG HIS A 63 8.709 -4.254 6.432 1.00 0.50 C ATOM 1002 ND1 HIS A 63 9.090 -4.161 5.119 1.00 0.57 N ATOM 1003 CD2 HIS A 63 8.443 -2.990 6.892 1.00 0.44 C ATOM 1004 CE1 HIS A 63 9.091 -2.856 4.790 1.00 0.55 C ATOM 1005 NE2 HIS A 63 8.697 -2.102 5.835 1.00 0.47 N ATOM 0 H HIS A 63 11.138 -6.839 6.444 1.00 0.44 H new ATOM 0 HA HIS A 63 10.383 -5.538 8.062 1.00 0.43 H new ATOM 0 HB2 HIS A 63 7.926 -6.220 6.486 1.00 0.50 H new ATOM 0 HB3 HIS A 63 7.735 -5.322 7.979 1.00 0.50 H new ATOM 0 HD1 HIS A 63 9.329 -4.939 4.504 1.00 0.57 H new ATOM 0 HD2 HIS A 63 8.102 -2.727 7.882 1.00 0.44 H new ATOM 0 HE1 HIS A 63 9.369 -2.467 3.822 1.00 0.55 H new ATOM 1013 N SER A 64 9.009 -6.332 10.145 1.00 0.48 N ATOM 1014 CA SER A 64 8.563 -6.971 11.378 1.00 0.54 C ATOM 1015 C SER A 64 7.095 -7.389 11.273 1.00 0.59 C ATOM 1016 O SER A 64 6.315 -6.798 10.534 1.00 0.50 O ATOM 1017 CB SER A 64 8.758 -6.001 12.538 1.00 0.84 C ATOM 1018 OG SER A 64 10.136 -5.733 12.678 1.00 1.63 O ATOM 0 H SER A 64 9.097 -5.317 10.200 1.00 0.48 H new ATOM 0 HA SER A 64 9.154 -7.871 11.550 1.00 0.54 H new ATOM 0 HB2 SER A 64 8.210 -5.077 12.354 1.00 0.84 H new ATOM 0 HB3 SER A 64 8.361 -6.429 13.459 1.00 0.84 H new ATOM 0 HG SER A 64 10.274 -5.108 13.420 1.00 1.63 H new ATOM 1024 N THR A 65 6.666 -8.378 12.059 1.00 0.97 N ATOM 1025 CA THR A 65 5.292 -8.850 12.003 1.00 1.32 C ATOM 1026 C THR A 65 4.346 -7.851 12.664 1.00 1.39 C ATOM 1027 O THR A 65 3.266 -7.601 12.138 1.00 1.40 O ATOM 1028 CB THR A 65 5.235 -10.244 12.621 1.00 1.93 C ATOM 1029 OG1 THR A 65 5.827 -11.138 11.697 1.00 2.19 O ATOM 1030 CG2 THR A 65 3.811 -10.706 12.885 1.00 2.19 C ATOM 0 H THR A 65 7.252 -8.863 12.738 1.00 0.97 H new ATOM 0 HA THR A 65 4.953 -8.927 10.970 1.00 1.32 H new ATOM 0 HB THR A 65 5.756 -10.220 13.578 1.00 1.93 H new ATOM 0 HG1 THR A 65 5.809 -12.047 12.064 1.00 2.19 H new ATOM 0 HG21 THR A 65 3.828 -11.703 13.325 1.00 2.19 H new ATOM 0 HG22 THR A 65 3.326 -10.014 13.573 1.00 2.19 H new ATOM 0 HG23 THR A 65 3.257 -10.732 11.947 1.00 2.19 H new ATOM 1038 N ASP A 66 4.773 -7.185 13.738 1.00 1.55 N ATOM 1039 CA ASP A 66 4.010 -6.064 14.274 1.00 1.76 C ATOM 1040 C ASP A 66 3.857 -4.984 13.202 1.00 1.40 C ATOM 1041 O ASP A 66 2.859 -4.263 13.176 1.00 1.42 O ATOM 1042 CB ASP A 66 4.717 -5.488 15.509 1.00 2.15 C ATOM 1043 CG ASP A 66 4.314 -6.233 16.777 1.00 3.13 C ATOM 1044 OD1 ASP A 66 4.640 -7.438 16.839 1.00 4.27 O ATOM 1045 OD2 ASP A 66 3.700 -5.586 17.653 1.00 3.29 O ATOM 0 H ASP A 66 5.631 -7.400 14.246 1.00 1.55 H new ATOM 0 HA ASP A 66 3.021 -6.414 14.570 1.00 1.76 H new ATOM 0 HB2 ASP A 66 5.797 -5.552 15.375 1.00 2.15 H new ATOM 0 HB3 ASP A 66 4.470 -4.431 15.612 1.00 2.15 H new ATOM 1050 N ALA A 67 4.812 -4.899 12.265 1.00 1.11 N ATOM 1051 CA ALA A 67 4.701 -3.941 11.190 1.00 0.87 C ATOM 1052 C ALA A 67 3.723 -4.477 10.152 1.00 0.57 C ATOM 1053 O ALA A 67 3.000 -3.705 9.544 1.00 0.56 O ATOM 1054 CB ALA A 67 6.065 -3.608 10.585 1.00 0.85 C ATOM 0 H ALA A 67 5.652 -5.478 12.241 1.00 1.11 H new ATOM 0 HA ALA A 67 4.315 -3.000 11.583 1.00 0.87 H new ATOM 0 HB1 ALA A 67 5.939 -2.884 9.780 1.00 0.85 H new ATOM 0 HB2 ALA A 67 6.711 -3.186 11.355 1.00 0.85 H new ATOM 0 HB3 ALA A 67 6.519 -4.516 10.189 1.00 0.85 H new ATOM 1060 N ARG A 68 3.618 -5.794 9.960 1.00 0.58 N ATOM 1061 CA ARG A 68 2.561 -6.332 9.113 1.00 0.70 C ATOM 1062 C ARG A 68 1.149 -5.996 9.670 1.00 0.89 C ATOM 1063 O ARG A 68 0.208 -5.891 8.887 1.00 1.04 O ATOM 1064 CB ARG A 68 2.739 -7.825 8.910 1.00 1.08 C ATOM 1065 CG ARG A 68 4.086 -7.920 8.190 1.00 1.78 C ATOM 1066 CD ARG A 68 4.209 -9.147 7.333 1.00 2.36 C ATOM 1067 NE ARG A 68 4.257 -10.330 8.179 1.00 2.46 N ATOM 1068 CZ ARG A 68 3.993 -11.563 7.756 1.00 2.80 C ATOM 1069 NH1 ARG A 68 3.656 -11.778 6.483 1.00 3.73 N ATOM 1070 NH2 ARG A 68 4.078 -12.562 8.633 1.00 3.46 N ATOM 0 H ARG A 68 4.239 -6.491 10.371 1.00 0.58 H new ATOM 0 HA ARG A 68 2.640 -5.850 8.139 1.00 0.70 H new ATOM 0 HB2 ARG A 68 2.750 -8.362 9.858 1.00 1.08 H new ATOM 0 HB3 ARG A 68 1.932 -8.250 8.313 1.00 1.08 H new ATOM 0 HG2 ARG A 68 4.223 -7.035 7.569 1.00 1.78 H new ATOM 0 HG3 ARG A 68 4.887 -7.918 8.929 1.00 1.78 H new ATOM 0 HD2 ARG A 68 3.363 -9.211 6.648 1.00 2.36 H new ATOM 0 HD3 ARG A 68 5.110 -9.088 6.722 1.00 2.36 H new ATOM 0 HE ARG A 68 4.509 -10.206 9.159 1.00 2.46 H new ATOM 0 HH11 ARG A 68 3.600 -10.996 5.831 1.00 3.73 H new ATOM 0 HH12 ARG A 68 3.454 -12.725 6.162 1.00 3.73 H new ATOM 0 HH21 ARG A 68 4.340 -12.371 9.600 1.00 3.46 H new ATOM 0 HH22 ARG A 68 3.881 -13.518 8.337 1.00 3.46 H new ATOM 1084 N GLU A 69 0.979 -5.838 10.998 1.00 1.09 N ATOM 1085 CA GLU A 69 -0.335 -5.675 11.653 1.00 1.44 C ATOM 1086 C GLU A 69 -0.793 -4.232 11.754 1.00 1.23 C ATOM 1087 O GLU A 69 -1.955 -3.957 11.466 1.00 1.19 O ATOM 1088 CB GLU A 69 -0.325 -6.231 13.091 1.00 2.10 C ATOM 1089 CG GLU A 69 -0.635 -7.729 13.131 1.00 2.60 C ATOM 1090 CD GLU A 69 -1.809 -8.038 14.068 1.00 3.39 C ATOM 1091 OE1 GLU A 69 -1.581 -8.039 15.298 1.00 3.36 O ATOM 1092 OE2 GLU A 69 -2.922 -8.254 13.536 1.00 4.45 O ATOM 0 H GLU A 69 1.760 -5.820 11.654 1.00 1.09 H new ATOM 0 HA GLU A 69 -1.021 -6.229 11.012 1.00 1.44 H new ATOM 0 HB2 GLU A 69 0.651 -6.051 13.542 1.00 2.10 H new ATOM 0 HB3 GLU A 69 -1.058 -5.693 13.692 1.00 2.10 H new ATOM 0 HG2 GLU A 69 -0.869 -8.080 12.126 1.00 2.60 H new ATOM 0 HG3 GLU A 69 0.248 -8.275 13.461 1.00 2.60 H new ATOM 1099 N LEU A 70 0.059 -3.295 12.176 1.00 1.34 N ATOM 1100 CA LEU A 70 -0.373 -1.917 12.290 1.00 1.66 C ATOM 1101 C LEU A 70 -0.791 -1.416 10.926 1.00 1.28 C ATOM 1102 O LEU A 70 -1.699 -0.600 10.824 1.00 1.46 O ATOM 1103 CB LEU A 70 0.731 -1.084 12.945 1.00 2.29 C ATOM 1104 CG LEU A 70 1.731 -0.292 12.102 1.00 1.11 C ATOM 1105 CD1 LEU A 70 2.513 -1.178 11.146 1.00 2.79 C ATOM 1106 CD2 LEU A 70 1.042 0.839 11.376 1.00 1.80 C ATOM 0 H LEU A 70 1.030 -3.468 12.437 1.00 1.34 H new ATOM 0 HA LEU A 70 -1.245 -1.828 12.938 1.00 1.66 H new ATOM 0 HB2 LEU A 70 0.241 -0.372 13.610 1.00 2.29 H new ATOM 0 HB3 LEU A 70 1.310 -1.761 13.573 1.00 2.29 H new ATOM 0 HG LEU A 70 2.461 0.140 12.786 1.00 1.11 H new ATOM 0 HD11 LEU A 70 3.209 -0.567 10.571 1.00 2.79 H new ATOM 0 HD12 LEU A 70 3.069 -1.924 11.714 1.00 2.79 H new ATOM 0 HD13 LEU A 70 1.823 -1.679 10.467 1.00 2.79 H new ATOM 0 HD21 LEU A 70 1.772 1.389 10.783 1.00 1.80 H new ATOM 0 HD22 LEU A 70 0.272 0.434 10.719 1.00 1.80 H new ATOM 0 HD23 LEU A 70 0.584 1.511 12.101 1.00 1.80 H new ATOM 1118 N SER A 71 -0.179 -1.969 9.878 1.00 0.95 N ATOM 1119 CA SER A 71 -0.522 -1.659 8.501 1.00 1.14 C ATOM 1120 C SER A 71 -2.002 -1.796 8.234 1.00 0.91 C ATOM 1121 O SER A 71 -2.535 -1.116 7.376 1.00 1.20 O ATOM 1122 CB SER A 71 0.213 -2.596 7.562 1.00 1.30 C ATOM 1123 OG SER A 71 1.572 -2.407 7.797 1.00 2.53 O ATOM 0 H SER A 71 0.575 -2.650 9.968 1.00 0.95 H new ATOM 0 HA SER A 71 -0.231 -0.623 8.330 1.00 1.14 H new ATOM 0 HB2 SER A 71 -0.072 -3.632 7.746 1.00 1.30 H new ATOM 0 HB3 SER A 71 -0.035 -2.377 6.523 1.00 1.30 H new ATOM 0 HG SER A 71 1.887 -3.070 8.446 1.00 2.53 H new ATOM 1129 N LYS A 72 -2.700 -2.661 8.960 1.00 0.63 N ATOM 1130 CA LYS A 72 -4.117 -2.888 8.761 1.00 0.90 C ATOM 1131 C LYS A 72 -4.929 -1.592 8.960 1.00 0.83 C ATOM 1132 O LYS A 72 -5.969 -1.432 8.329 1.00 1.17 O ATOM 1133 CB LYS A 72 -4.519 -4.038 9.690 1.00 1.21 C ATOM 1134 CG LYS A 72 -5.698 -4.852 9.140 1.00 1.76 C ATOM 1135 CD LYS A 72 -5.264 -6.306 8.912 1.00 2.89 C ATOM 1136 CE LYS A 72 -6.463 -7.241 8.754 1.00 3.16 C ATOM 1137 NZ LYS A 72 -7.118 -7.502 10.056 1.00 3.20 N ATOM 0 H LYS A 72 -2.292 -3.225 9.706 1.00 0.63 H new ATOM 0 HA LYS A 72 -4.340 -3.178 7.734 1.00 0.90 H new ATOM 0 HB2 LYS A 72 -3.664 -4.697 9.838 1.00 1.21 H new ATOM 0 HB3 LYS A 72 -4.784 -3.636 10.668 1.00 1.21 H new ATOM 0 HG2 LYS A 72 -6.533 -4.818 9.839 1.00 1.76 H new ATOM 0 HG3 LYS A 72 -6.048 -4.416 8.204 1.00 1.76 H new ATOM 0 HD2 LYS A 72 -4.639 -6.363 8.020 1.00 2.89 H new ATOM 0 HD3 LYS A 72 -4.653 -6.638 9.751 1.00 2.89 H new ATOM 0 HE2 LYS A 72 -7.183 -6.799 8.065 1.00 3.16 H new ATOM 0 HE3 LYS A 72 -6.136 -8.183 8.314 1.00 3.16 H new ATOM 0 HZ1 LYS A 72 -7.828 -8.254 9.943 1.00 3.20 H new ATOM 0 HZ2 LYS A 72 -6.404 -7.802 10.750 1.00 3.20 H new ATOM 0 HZ3 LYS A 72 -7.583 -6.634 10.391 1.00 3.20 H new ATOM 1151 N THR A 73 -4.411 -0.630 9.734 1.00 0.59 N ATOM 1152 CA THR A 73 -4.926 0.732 9.939 1.00 0.56 C ATOM 1153 C THR A 73 -4.632 1.682 8.763 1.00 0.58 C ATOM 1154 O THR A 73 -4.819 2.899 8.858 1.00 0.76 O ATOM 1155 CB THR A 73 -4.348 1.264 11.262 1.00 0.55 C ATOM 1156 OG1 THR A 73 -5.308 2.053 11.933 1.00 1.31 O ATOM 1157 CG2 THR A 73 -3.062 2.076 11.093 1.00 1.08 C ATOM 0 H THR A 73 -3.560 -0.794 10.272 1.00 0.59 H new ATOM 0 HA THR A 73 -6.014 0.689 9.990 1.00 0.56 H new ATOM 0 HB THR A 73 -4.093 0.382 11.849 1.00 0.55 H new ATOM 0 HG1 THR A 73 -4.929 2.384 12.774 1.00 1.31 H new ATOM 0 HG21 THR A 73 -2.716 2.417 12.069 1.00 1.08 H new ATOM 0 HG22 THR A 73 -2.295 1.452 10.634 1.00 1.08 H new ATOM 0 HG23 THR A 73 -3.257 2.939 10.456 1.00 1.08 H new ATOM 1165 N PHE A 74 -4.131 1.122 7.665 1.00 0.61 N ATOM 1166 CA PHE A 74 -3.836 1.767 6.403 1.00 0.62 C ATOM 1167 C PHE A 74 -4.694 1.147 5.303 1.00 0.61 C ATOM 1168 O PHE A 74 -4.833 1.729 4.239 1.00 0.62 O ATOM 1169 CB PHE A 74 -2.332 1.663 6.101 1.00 0.71 C ATOM 1170 CG PHE A 74 -1.399 2.209 7.151 1.00 0.67 C ATOM 1171 CD1 PHE A 74 -1.807 3.241 8.018 1.00 2.33 C ATOM 1172 CD2 PHE A 74 -0.090 1.706 7.229 1.00 1.60 C ATOM 1173 CE1 PHE A 74 -0.950 3.688 9.030 1.00 2.41 C ATOM 1174 CE2 PHE A 74 0.793 2.220 8.182 1.00 1.59 C ATOM 1175 CZ PHE A 74 0.342 3.161 9.111 1.00 0.91 C ATOM 0 H PHE A 74 -3.906 0.128 7.640 1.00 0.61 H new ATOM 0 HA PHE A 74 -4.081 2.828 6.455 1.00 0.62 H new ATOM 0 HB2 PHE A 74 -2.088 0.613 5.939 1.00 0.71 H new ATOM 0 HB3 PHE A 74 -2.135 2.184 5.164 1.00 0.71 H new ATOM 0 HD1 PHE A 74 -2.783 3.688 7.902 1.00 2.33 H new ATOM 0 HD2 PHE A 74 0.232 0.926 6.556 1.00 1.60 H new ATOM 0 HE1 PHE A 74 -1.283 4.431 9.740 1.00 2.41 H new ATOM 0 HE2 PHE A 74 1.821 1.891 8.200 1.00 1.59 H new ATOM 0 HZ PHE A 74 1.001 3.486 9.903 1.00 0.91 H new ATOM 1185 N ILE A 75 -5.280 -0.037 5.497 1.00 0.66 N ATOM 1186 CA ILE A 75 -6.045 -0.664 4.437 1.00 0.60 C ATOM 1187 C ILE A 75 -7.285 0.190 4.178 1.00 0.61 C ATOM 1188 O ILE A 75 -7.985 0.563 5.111 1.00 0.72 O ATOM 1189 CB ILE A 75 -6.298 -2.141 4.818 1.00 0.59 C ATOM 1190 CG1 ILE A 75 -5.714 -3.065 3.741 1.00 0.77 C ATOM 1191 CG2 ILE A 75 -7.765 -2.503 5.046 1.00 0.75 C ATOM 1192 CD1 ILE A 75 -5.471 -4.481 4.272 1.00 0.98 C ATOM 0 H ILE A 75 -5.236 -0.568 6.367 1.00 0.66 H new ATOM 0 HA ILE A 75 -5.517 -0.707 3.484 1.00 0.60 H new ATOM 0 HB ILE A 75 -5.799 -2.280 5.777 1.00 0.59 H new ATOM 0 HG12 ILE A 75 -6.396 -3.108 2.891 1.00 0.77 H new ATOM 0 HG13 ILE A 75 -4.775 -2.648 3.376 1.00 0.77 H new ATOM 0 HG21 ILE A 75 -7.843 -3.558 5.308 1.00 0.75 H new ATOM 0 HG22 ILE A 75 -8.167 -1.897 5.857 1.00 0.75 H new ATOM 0 HG23 ILE A 75 -8.333 -2.313 4.135 1.00 0.75 H new ATOM 0 HD11 ILE A 75 -5.057 -5.102 3.477 1.00 0.98 H new ATOM 0 HD12 ILE A 75 -4.769 -4.442 5.105 1.00 0.98 H new ATOM 0 HD13 ILE A 75 -6.414 -4.909 4.613 1.00 0.98 H new ATOM 1204 N ILE A 76 -7.543 0.521 2.914 1.00 0.56 N ATOM 1205 CA ILE A 76 -8.748 1.249 2.513 1.00 0.60 C ATOM 1206 C ILE A 76 -9.615 0.371 1.625 1.00 0.58 C ATOM 1207 O ILE A 76 -10.697 0.774 1.203 1.00 0.68 O ATOM 1208 CB ILE A 76 -8.393 2.578 1.816 1.00 0.65 C ATOM 1209 CG1 ILE A 76 -7.497 2.410 0.581 1.00 0.61 C ATOM 1210 CG2 ILE A 76 -7.654 3.462 2.800 1.00 0.70 C ATOM 1211 CD1 ILE A 76 -8.331 2.190 -0.657 1.00 0.77 C ATOM 0 H ILE A 76 -6.923 0.292 2.137 1.00 0.56 H new ATOM 0 HA ILE A 76 -9.316 1.499 3.409 1.00 0.60 H new ATOM 0 HB ILE A 76 -9.336 3.013 1.483 1.00 0.65 H new ATOM 0 HG12 ILE A 76 -6.875 3.296 0.454 1.00 0.61 H new ATOM 0 HG13 ILE A 76 -6.823 1.566 0.726 1.00 0.61 H new ATOM 0 HG21 ILE A 76 -7.397 4.406 2.319 1.00 0.70 H new ATOM 0 HG22 ILE A 76 -8.290 3.656 3.664 1.00 0.70 H new ATOM 0 HG23 ILE A 76 -6.743 2.961 3.126 1.00 0.70 H new ATOM 0 HD11 ILE A 76 -7.676 2.073 -1.521 1.00 0.77 H new ATOM 0 HD12 ILE A 76 -8.934 1.290 -0.534 1.00 0.77 H new ATOM 0 HD13 ILE A 76 -8.986 3.047 -0.811 1.00 0.77 H new ATOM 1223 N GLY A 77 -9.137 -0.825 1.286 1.00 0.59 N ATOM 1224 CA GLY A 77 -9.771 -1.642 0.285 1.00 0.79 C ATOM 1225 C GLY A 77 -8.971 -2.913 0.094 1.00 0.55 C ATOM 1226 O GLY A 77 -8.022 -3.202 0.823 1.00 0.41 O ATOM 0 H GLY A 77 -8.304 -1.242 1.702 1.00 0.59 H new ATOM 0 HA2 GLY A 77 -10.790 -1.883 0.588 1.00 0.79 H new ATOM 0 HA3 GLY A 77 -9.839 -1.097 -0.656 1.00 0.79 H new ATOM 1230 N GLU A 78 -9.351 -3.669 -0.922 1.00 0.64 N ATOM 1231 CA GLU A 78 -8.648 -4.866 -1.329 1.00 0.56 C ATOM 1232 C GLU A 78 -8.820 -4.976 -2.835 1.00 0.65 C ATOM 1233 O GLU A 78 -9.767 -4.394 -3.369 1.00 0.76 O ATOM 1234 CB GLU A 78 -9.233 -6.041 -0.534 1.00 0.57 C ATOM 1235 CG GLU A 78 -8.563 -7.403 -0.769 1.00 2.00 C ATOM 1236 CD GLU A 78 -9.321 -8.424 -1.611 1.00 2.59 C ATOM 1237 OE1 GLU A 78 -10.565 -8.419 -1.514 1.00 2.94 O ATOM 1238 OE2 GLU A 78 -8.651 -9.318 -2.169 1.00 3.65 O ATOM 0 H GLU A 78 -10.170 -3.462 -1.494 1.00 0.64 H new ATOM 0 HA GLU A 78 -7.578 -4.854 -1.120 1.00 0.56 H new ATOM 0 HB2 GLU A 78 -9.170 -5.804 0.528 1.00 0.57 H new ATOM 0 HB3 GLU A 78 -10.291 -6.130 -0.779 1.00 0.57 H new ATOM 0 HG2 GLU A 78 -7.598 -7.226 -1.243 1.00 2.00 H new ATOM 0 HG3 GLU A 78 -8.362 -7.852 0.204 1.00 2.00 H new ATOM 1245 N LEU A 79 -7.894 -5.672 -3.500 1.00 0.79 N ATOM 1246 CA LEU A 79 -7.974 -6.015 -4.904 1.00 1.07 C ATOM 1247 C LEU A 79 -9.339 -6.626 -5.169 1.00 0.81 C ATOM 1248 O LEU A 79 -9.737 -7.577 -4.506 1.00 0.90 O ATOM 1249 CB LEU A 79 -6.823 -6.983 -5.235 1.00 1.59 C ATOM 1250 CG LEU A 79 -5.705 -6.297 -6.021 1.00 1.07 C ATOM 1251 CD1 LEU A 79 -5.272 -4.950 -5.443 1.00 1.33 C ATOM 1252 CD2 LEU A 79 -4.458 -7.186 -6.120 1.00 1.87 C ATOM 0 H LEU A 79 -7.045 -6.019 -3.053 1.00 0.79 H new ATOM 0 HA LEU A 79 -7.868 -5.139 -5.544 1.00 1.07 H new ATOM 0 HB2 LEU A 79 -6.417 -7.393 -4.310 1.00 1.59 H new ATOM 0 HB3 LEU A 79 -7.210 -7.822 -5.813 1.00 1.59 H new ATOM 0 HG LEU A 79 -6.139 -6.123 -7.006 1.00 1.07 H new ATOM 0 HD11 LEU A 79 -4.476 -4.529 -6.058 1.00 1.33 H new ATOM 0 HD12 LEU A 79 -6.122 -4.268 -5.433 1.00 1.33 H new ATOM 0 HD13 LEU A 79 -4.908 -5.091 -4.425 1.00 1.33 H new ATOM 0 HD21 LEU A 79 -3.684 -6.666 -6.685 1.00 1.87 H new ATOM 0 HD22 LEU A 79 -4.089 -7.408 -5.119 1.00 1.87 H new ATOM 0 HD23 LEU A 79 -4.714 -8.117 -6.627 1.00 1.87 H new ATOM 1264 N HIS A 80 -10.077 -6.043 -6.105 1.00 0.67 N ATOM 1265 CA HIS A 80 -11.406 -6.502 -6.449 1.00 0.75 C ATOM 1266 C HIS A 80 -11.409 -7.989 -6.795 1.00 0.90 C ATOM 1267 O HIS A 80 -10.399 -8.567 -7.191 1.00 1.03 O ATOM 1268 CB HIS A 80 -11.935 -5.683 -7.633 1.00 0.88 C ATOM 1269 CG HIS A 80 -12.969 -4.663 -7.266 1.00 1.16 C ATOM 1270 ND1 HIS A 80 -13.981 -4.211 -8.081 1.00 1.53 N ATOM 1271 CD2 HIS A 80 -12.987 -3.929 -6.119 1.00 1.56 C ATOM 1272 CE1 HIS A 80 -14.592 -3.205 -7.433 1.00 1.74 C ATOM 1273 NE2 HIS A 80 -14.027 -3.004 -6.234 1.00 1.76 N ATOM 0 H HIS A 80 -9.765 -5.236 -6.646 1.00 0.67 H new ATOM 0 HA HIS A 80 -12.055 -6.362 -5.584 1.00 0.75 H new ATOM 0 HB2 HIS A 80 -11.097 -5.177 -8.113 1.00 0.88 H new ATOM 0 HB3 HIS A 80 -12.360 -6.365 -8.370 1.00 0.88 H new ATOM 0 HD2 HIS A 80 -12.321 -4.041 -5.277 1.00 1.56 H new ATOM 0 HE1 HIS A 80 -15.423 -2.637 -7.824 1.00 1.74 H new ATOM 0 HE2 HIS A 80 -14.303 -2.310 -5.540 1.00 1.76 H new