USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=17 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= -1.53 K(o=-1.8,f=-3.3) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -0.296 K(o=-1.8,f=-3.1) USER MOD Set 2.1: A 49 GLN : amide:sc= -0.333 K(o=-0.7,f=-3.3!) USER MOD Set 2.2: A 57 ASN : amide:sc= -0.366 X(o=-0.7,f=-0.8) USER MOD Set 3.1: A 21 THR OG1 : rot -100:sc= -2.39! USER MOD Set 3.2: A 33 THR OG1 : rot -130:sc= -0.789 USER MOD Set 4.1: A 30 TYR OH : rot 167:sc= 0.0269 USER MOD Set 4.2: A 71 SER OG : rot -88:sc= 0.746 USER MOD Set 5.1: A 15 HIS : no HD1:sc= -5.27! C(o=-5.3!,f=-6.5!) USER MOD Set 5.2: A 20 SER OG : rot 74:sc= 0.0119 USER MOD Set 6.1: A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 6.2: A 7 TYR OH : rot 180:sc= -0.171 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0482 USER MOD Single : A 13 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0132) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.369 X(o=-0.37,f=-0.053) USER MOD Single : A 17 HIS : no HD1:sc= -1.56 K(o=-1.6,f=-2.4) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HE2:sc= -1.5 K(o=-1.5,f=-4.4!) USER MOD Single : A 27 HIS : no HD1:sc= -0.512 X(o=-0.51,f=-0.49) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 170:sc= 0.569 USER MOD Single : A 64 SER OG : rot 58:sc= 0.996 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 HIS : no HD1:sc= -0.583 X(o=-0.58,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -13.144 -1.956 0.522 1.00 1.25 N ATOM 66 CA LYS A 5 -13.588 -1.216 -0.642 1.00 0.88 C ATOM 67 C LYS A 5 -12.843 -1.834 -1.816 1.00 1.18 C ATOM 68 O LYS A 5 -11.683 -1.523 -2.065 1.00 2.55 O ATOM 69 CB LYS A 5 -13.314 0.289 -0.526 1.00 1.12 C ATOM 70 CG LYS A 5 -14.591 1.077 -0.184 1.00 1.55 C ATOM 71 CD LYS A 5 -14.443 2.511 -0.694 1.00 2.18 C ATOM 72 CE LYS A 5 -15.755 3.293 -0.684 1.00 2.92 C ATOM 73 NZ LYS A 5 -15.602 4.567 -1.423 1.00 4.08 N ATOM 0 HA LYS A 5 -14.669 -1.287 -0.761 1.00 0.88 H new ATOM 0 HB2 LYS A 5 -12.562 0.463 0.244 1.00 1.12 H new ATOM 0 HB3 LYS A 5 -12.900 0.657 -1.465 1.00 1.12 H new ATOM 0 HG2 LYS A 5 -15.460 0.603 -0.641 1.00 1.55 H new ATOM 0 HG3 LYS A 5 -14.757 1.076 0.893 1.00 1.55 H new ATOM 0 HD2 LYS A 5 -13.711 3.035 -0.079 1.00 2.18 H new ATOM 0 HD3 LYS A 5 -14.048 2.489 -1.710 1.00 2.18 H new ATOM 0 HE2 LYS A 5 -16.546 2.695 -1.137 1.00 2.92 H new ATOM 0 HE3 LYS A 5 -16.057 3.495 0.343 1.00 2.92 H new ATOM 0 HZ1 LYS A 5 -16.502 5.088 -1.408 1.00 4.08 H new ATOM 0 HZ2 LYS A 5 -14.862 5.142 -0.973 1.00 4.08 H new ATOM 0 HZ3 LYS A 5 -15.335 4.367 -2.408 1.00 4.08 H new ATOM 87 N TYR A 6 -13.527 -2.769 -2.469 1.00 0.85 N ATOM 88 CA TYR A 6 -13.189 -3.387 -3.724 1.00 0.78 C ATOM 89 C TYR A 6 -12.844 -2.284 -4.710 1.00 0.64 C ATOM 90 O TYR A 6 -13.733 -1.672 -5.296 1.00 0.70 O ATOM 91 CB TYR A 6 -14.384 -4.207 -4.236 1.00 0.95 C ATOM 92 CG TYR A 6 -14.613 -5.514 -3.504 1.00 1.07 C ATOM 93 CD1 TYR A 6 -13.642 -6.522 -3.598 1.00 2.22 C ATOM 94 CD2 TYR A 6 -15.788 -5.746 -2.767 1.00 2.00 C ATOM 95 CE1 TYR A 6 -13.829 -7.764 -2.976 1.00 2.36 C ATOM 96 CE2 TYR A 6 -15.994 -6.993 -2.144 1.00 2.25 C ATOM 97 CZ TYR A 6 -15.016 -8.011 -2.255 1.00 1.68 C ATOM 98 OH TYR A 6 -15.215 -9.235 -1.694 1.00 2.08 O ATOM 0 H TYR A 6 -14.402 -3.136 -2.094 1.00 0.85 H new ATOM 0 HA TYR A 6 -12.340 -4.060 -3.605 1.00 0.78 H new ATOM 0 HB2 TYR A 6 -15.285 -3.599 -4.157 1.00 0.95 H new ATOM 0 HB3 TYR A 6 -14.235 -4.420 -5.295 1.00 0.95 H new ATOM 0 HD1 TYR A 6 -12.737 -6.338 -4.158 1.00 2.22 H new ATOM 0 HD2 TYR A 6 -16.532 -4.969 -2.679 1.00 2.00 H new ATOM 0 HE1 TYR A 6 -13.069 -8.528 -3.048 1.00 2.36 H new ATOM 0 HE2 TYR A 6 -16.898 -7.172 -1.582 1.00 2.25 H new ATOM 0 HH TYR A 6 -16.079 -9.246 -1.231 1.00 2.08 H new ATOM 108 N TYR A 7 -11.559 -2.011 -4.883 1.00 0.52 N ATOM 109 CA TYR A 7 -11.065 -1.033 -5.812 1.00 0.48 C ATOM 110 C TYR A 7 -10.419 -1.732 -7.002 1.00 0.54 C ATOM 111 O TYR A 7 -9.855 -2.815 -6.870 1.00 0.57 O ATOM 112 CB TYR A 7 -10.065 -0.157 -5.068 1.00 0.39 C ATOM 113 CG TYR A 7 -10.681 0.908 -4.181 1.00 0.41 C ATOM 114 CD1 TYR A 7 -11.616 1.810 -4.720 1.00 1.92 C ATOM 115 CD2 TYR A 7 -10.306 1.020 -2.832 1.00 1.85 C ATOM 116 CE1 TYR A 7 -12.125 2.862 -3.941 1.00 1.98 C ATOM 117 CE2 TYR A 7 -10.834 2.052 -2.037 1.00 1.86 C ATOM 118 CZ TYR A 7 -11.718 2.998 -2.599 1.00 0.64 C ATOM 119 OH TYR A 7 -12.162 4.053 -1.856 1.00 0.79 O ATOM 0 H TYR A 7 -10.820 -2.482 -4.362 1.00 0.52 H new ATOM 0 HA TYR A 7 -11.873 -0.413 -6.201 1.00 0.48 H new ATOM 0 HB2 TYR A 7 -9.430 -0.797 -4.455 1.00 0.39 H new ATOM 0 HB3 TYR A 7 -9.417 0.329 -5.798 1.00 0.39 H new ATOM 0 HD1 TYR A 7 -11.945 1.693 -5.742 1.00 1.92 H new ATOM 0 HD2 TYR A 7 -9.611 0.312 -2.405 1.00 1.85 H new ATOM 0 HE1 TYR A 7 -12.826 3.564 -4.369 1.00 1.98 H new ATOM 0 HE2 TYR A 7 -10.563 2.121 -0.994 1.00 1.86 H new ATOM 0 HH TYR A 7 -11.788 3.997 -0.952 1.00 0.79 H new ATOM 129 N THR A 8 -10.515 -1.109 -8.172 1.00 0.57 N ATOM 130 CA THR A 8 -9.970 -1.641 -9.407 1.00 0.66 C ATOM 131 C THR A 8 -8.543 -1.147 -9.559 1.00 0.63 C ATOM 132 O THR A 8 -8.217 -0.068 -9.061 1.00 0.59 O ATOM 133 CB THR A 8 -10.806 -1.114 -10.579 1.00 0.77 C ATOM 134 OG1 THR A 8 -10.949 0.290 -10.460 1.00 0.81 O ATOM 135 CG2 THR A 8 -12.186 -1.763 -10.586 1.00 0.87 C ATOM 0 H THR A 8 -10.981 -0.209 -8.286 1.00 0.57 H new ATOM 0 HA THR A 8 -9.990 -2.731 -9.393 1.00 0.66 H new ATOM 0 HB THR A 8 -10.297 -1.359 -11.511 1.00 0.77 H new ATOM 0 HG1 THR A 8 -11.482 0.629 -11.209 1.00 0.81 H new ATOM 0 HG21 THR A 8 -12.765 -1.377 -11.425 1.00 0.87 H new ATOM 0 HG22 THR A 8 -12.080 -2.843 -10.685 1.00 0.87 H new ATOM 0 HG23 THR A 8 -12.701 -1.533 -9.653 1.00 0.87 H new ATOM 143 N LEU A 9 -7.706 -1.871 -10.311 1.00 0.69 N ATOM 144 CA LEU A 9 -6.335 -1.419 -10.539 1.00 0.70 C ATOM 145 C LEU A 9 -6.305 0.023 -11.042 1.00 0.64 C ATOM 146 O LEU A 9 -5.446 0.790 -10.624 1.00 0.65 O ATOM 147 CB LEU A 9 -5.525 -2.305 -11.502 1.00 0.87 C ATOM 148 CG LEU A 9 -5.503 -3.799 -11.166 1.00 0.95 C ATOM 149 CD1 LEU A 9 -5.414 -4.042 -9.659 1.00 0.98 C ATOM 150 CD2 LEU A 9 -6.737 -4.475 -11.758 1.00 1.16 C ATOM 0 H LEU A 9 -7.949 -2.753 -10.762 1.00 0.69 H new ATOM 0 HA LEU A 9 -5.856 -1.491 -9.563 1.00 0.70 H new ATOM 0 HB2 LEU A 9 -5.929 -2.183 -12.507 1.00 0.87 H new ATOM 0 HB3 LEU A 9 -4.498 -1.941 -11.525 1.00 0.87 H new ATOM 0 HG LEU A 9 -4.608 -4.236 -11.609 1.00 0.95 H new ATOM 0 HD11 LEU A 9 -5.401 -5.114 -9.463 1.00 0.98 H new ATOM 0 HD12 LEU A 9 -4.501 -3.591 -9.271 1.00 0.98 H new ATOM 0 HD13 LEU A 9 -6.277 -3.594 -9.167 1.00 0.98 H new ATOM 0 HD21 LEU A 9 -6.720 -5.538 -11.518 1.00 1.16 H new ATOM 0 HD22 LEU A 9 -7.636 -4.023 -11.339 1.00 1.16 H new ATOM 0 HD23 LEU A 9 -6.738 -4.347 -12.841 1.00 1.16 H new ATOM 162 N GLU A 10 -7.241 0.401 -11.917 1.00 0.63 N ATOM 163 CA GLU A 10 -7.318 1.754 -12.457 1.00 0.64 C ATOM 164 C GLU A 10 -7.535 2.791 -11.359 1.00 0.56 C ATOM 165 O GLU A 10 -6.973 3.882 -11.420 1.00 0.66 O ATOM 166 CB GLU A 10 -8.451 1.852 -13.490 1.00 0.74 C ATOM 167 CG GLU A 10 -7.931 2.460 -14.794 1.00 1.39 C ATOM 168 CD GLU A 10 -6.972 1.488 -15.486 1.00 2.54 C ATOM 169 OE1 GLU A 10 -7.484 0.533 -16.109 1.00 3.12 O ATOM 170 OE2 GLU A 10 -5.744 1.685 -15.340 1.00 4.11 O ATOM 0 H GLU A 10 -7.965 -0.225 -12.269 1.00 0.63 H new ATOM 0 HA GLU A 10 -6.364 1.966 -12.939 1.00 0.64 H new ATOM 0 HB2 GLU A 10 -8.864 0.862 -13.682 1.00 0.74 H new ATOM 0 HB3 GLU A 10 -9.262 2.464 -13.094 1.00 0.74 H new ATOM 0 HG2 GLU A 10 -8.767 2.690 -15.455 1.00 1.39 H new ATOM 0 HG3 GLU A 10 -7.420 3.400 -14.587 1.00 1.39 H new ATOM 177 N GLU A 11 -8.356 2.467 -10.359 1.00 0.50 N ATOM 178 CA GLU A 11 -8.578 3.360 -9.239 1.00 0.46 C ATOM 179 C GLU A 11 -7.293 3.482 -8.429 1.00 0.40 C ATOM 180 O GLU A 11 -6.848 4.584 -8.147 1.00 0.43 O ATOM 181 CB GLU A 11 -9.755 2.868 -8.390 1.00 0.50 C ATOM 182 CG GLU A 11 -9.940 3.735 -7.140 1.00 1.16 C ATOM 183 CD GLU A 11 -10.080 5.221 -7.476 1.00 1.38 C ATOM 184 OE1 GLU A 11 -10.804 5.520 -8.452 1.00 1.32 O ATOM 185 OE2 GLU A 11 -9.470 6.041 -6.762 1.00 2.76 O ATOM 0 H GLU A 11 -8.875 1.590 -10.309 1.00 0.50 H new ATOM 0 HA GLU A 11 -8.843 4.353 -9.602 1.00 0.46 H new ATOM 0 HB2 GLU A 11 -10.668 2.885 -8.985 1.00 0.50 H new ATOM 0 HB3 GLU A 11 -9.586 1.832 -8.095 1.00 0.50 H new ATOM 0 HG2 GLU A 11 -10.826 3.403 -6.599 1.00 1.16 H new ATOM 0 HG3 GLU A 11 -9.088 3.594 -6.474 1.00 1.16 H new ATOM 192 N ILE A 12 -6.646 2.375 -8.077 1.00 0.38 N ATOM 193 CA ILE A 12 -5.453 2.439 -7.234 1.00 0.39 C ATOM 194 C ILE A 12 -4.287 3.098 -7.992 1.00 0.37 C ATOM 195 O ILE A 12 -3.415 3.724 -7.392 1.00 0.39 O ATOM 196 CB ILE A 12 -5.124 1.018 -6.772 1.00 0.48 C ATOM 197 CG1 ILE A 12 -6.287 0.505 -5.917 1.00 0.56 C ATOM 198 CG2 ILE A 12 -3.821 0.864 -5.982 1.00 0.57 C ATOM 199 CD1 ILE A 12 -6.603 -0.921 -6.340 1.00 0.67 C ATOM 0 H ILE A 12 -6.922 1.434 -8.357 1.00 0.38 H new ATOM 0 HA ILE A 12 -5.632 3.061 -6.357 1.00 0.39 H new ATOM 0 HB ILE A 12 -4.978 0.436 -7.682 1.00 0.48 H new ATOM 0 HG12 ILE A 12 -6.023 0.537 -4.860 1.00 0.56 H new ATOM 0 HG13 ILE A 12 -7.162 1.142 -6.047 1.00 0.56 H new ATOM 0 HG21 ILE A 12 -3.685 -0.181 -5.704 1.00 0.57 H new ATOM 0 HG22 ILE A 12 -2.982 1.188 -6.598 1.00 0.57 H new ATOM 0 HG23 ILE A 12 -3.867 1.476 -5.081 1.00 0.57 H new ATOM 0 HD11 ILE A 12 -7.430 -1.303 -5.741 1.00 0.67 H new ATOM 0 HD12 ILE A 12 -6.881 -0.935 -7.394 1.00 0.67 H new ATOM 0 HD13 ILE A 12 -5.725 -1.549 -6.189 1.00 0.67 H new ATOM 211 N LYS A 13 -4.294 3.038 -9.326 1.00 0.43 N ATOM 212 CA LYS A 13 -3.337 3.723 -10.198 1.00 0.49 C ATOM 213 C LYS A 13 -3.548 5.239 -10.192 1.00 0.68 C ATOM 214 O LYS A 13 -2.770 5.975 -10.787 1.00 1.01 O ATOM 215 CB LYS A 13 -3.484 3.172 -11.623 1.00 0.76 C ATOM 216 CG LYS A 13 -2.789 1.811 -11.776 1.00 0.92 C ATOM 217 CD LYS A 13 -3.420 0.981 -12.906 1.00 1.34 C ATOM 218 CE LYS A 13 -2.450 0.611 -14.025 1.00 1.64 C ATOM 219 NZ LYS A 13 -1.367 -0.273 -13.541 1.00 2.26 N ATOM 0 H LYS A 13 -4.986 2.496 -9.844 1.00 0.43 H new ATOM 0 HA LYS A 13 -2.330 3.537 -9.824 1.00 0.49 H new ATOM 0 HB2 LYS A 13 -4.541 3.071 -11.868 1.00 0.76 H new ATOM 0 HB3 LYS A 13 -3.059 3.881 -12.334 1.00 0.76 H new ATOM 0 HG2 LYS A 13 -1.730 1.963 -11.983 1.00 0.92 H new ATOM 0 HG3 LYS A 13 -2.855 1.260 -10.838 1.00 0.92 H new ATOM 0 HD2 LYS A 13 -3.835 0.066 -12.482 1.00 1.34 H new ATOM 0 HD3 LYS A 13 -4.253 1.541 -13.332 1.00 1.34 H new ATOM 0 HE2 LYS A 13 -2.994 0.114 -14.828 1.00 1.64 H new ATOM 0 HE3 LYS A 13 -2.018 1.518 -14.447 1.00 1.64 H new ATOM 0 HZ1 LYS A 13 -0.798 -0.598 -14.348 1.00 2.26 H new ATOM 0 HZ2 LYS A 13 -0.761 0.252 -12.879 1.00 2.26 H new ATOM 0 HZ3 LYS A 13 -1.780 -1.095 -13.055 1.00 2.26 H new ATOM 233 N LYS A 14 -4.570 5.740 -9.506 1.00 0.71 N ATOM 234 CA LYS A 14 -4.829 7.161 -9.335 1.00 0.96 C ATOM 235 C LYS A 14 -4.464 7.573 -7.910 1.00 0.99 C ATOM 236 O LYS A 14 -5.098 8.452 -7.347 1.00 1.44 O ATOM 237 CB LYS A 14 -6.293 7.451 -9.685 1.00 1.08 C ATOM 238 CG LYS A 14 -6.553 7.169 -11.170 1.00 1.31 C ATOM 239 CD LYS A 14 -8.042 6.932 -11.400 1.00 1.78 C ATOM 240 CE LYS A 14 -8.298 6.643 -12.880 1.00 3.06 C ATOM 241 NZ LYS A 14 -9.639 7.111 -13.284 1.00 3.51 N ATOM 0 H LYS A 14 -5.260 5.150 -9.041 1.00 0.71 H new ATOM 0 HA LYS A 14 -4.212 7.755 -10.008 1.00 0.96 H new ATOM 0 HB2 LYS A 14 -6.949 6.835 -9.071 1.00 1.08 H new ATOM 0 HB3 LYS A 14 -6.529 8.491 -9.459 1.00 1.08 H new ATOM 0 HG2 LYS A 14 -6.212 8.010 -11.774 1.00 1.31 H new ATOM 0 HG3 LYS A 14 -5.983 6.296 -11.489 1.00 1.31 H new ATOM 0 HD2 LYS A 14 -8.384 6.095 -10.792 1.00 1.78 H new ATOM 0 HD3 LYS A 14 -8.612 7.807 -11.087 1.00 1.78 H new ATOM 0 HE2 LYS A 14 -7.538 7.135 -13.487 1.00 3.06 H new ATOM 0 HE3 LYS A 14 -8.211 5.573 -13.066 1.00 3.06 H new ATOM 0 HZ1 LYS A 14 -9.790 6.904 -14.292 1.00 3.51 H new ATOM 0 HZ2 LYS A 14 -10.362 6.623 -12.718 1.00 3.51 H new ATOM 0 HZ3 LYS A 14 -9.711 8.137 -13.127 1.00 3.51 H new ATOM 255 N HIS A 15 -3.441 6.937 -7.328 1.00 1.02 N ATOM 256 CA HIS A 15 -2.921 7.225 -5.995 1.00 1.21 C ATOM 257 C HIS A 15 -1.391 7.263 -6.039 1.00 1.39 C ATOM 258 O HIS A 15 -0.707 6.751 -5.155 1.00 2.77 O ATOM 259 CB HIS A 15 -3.415 6.173 -5.006 1.00 1.43 C ATOM 260 CG HIS A 15 -4.848 6.347 -4.593 1.00 1.46 C ATOM 261 ND1 HIS A 15 -5.265 6.807 -3.365 1.00 2.42 N ATOM 262 CD2 HIS A 15 -5.962 6.131 -5.356 1.00 1.05 C ATOM 263 CE1 HIS A 15 -6.598 6.936 -3.417 1.00 2.25 C ATOM 264 NE2 HIS A 15 -7.066 6.530 -4.601 1.00 1.45 N ATOM 0 H HIS A 15 -2.937 6.181 -7.792 1.00 1.02 H new ATOM 0 HA HIS A 15 -3.282 8.199 -5.663 1.00 1.21 H new ATOM 0 HB2 HIS A 15 -3.293 5.185 -5.451 1.00 1.43 H new ATOM 0 HB3 HIS A 15 -2.785 6.201 -4.117 1.00 1.43 H new ATOM 0 HD2 HIS A 15 -5.984 5.727 -6.357 1.00 1.05 H new ATOM 0 HE1 HIS A 15 -7.210 7.316 -2.612 1.00 2.25 H new ATOM 0 HE2 HIS A 15 -8.042 6.515 -4.896 1.00 1.45 H new ATOM 272 N ASN A 16 -0.858 7.852 -7.107 1.00 1.12 N ATOM 273 CA ASN A 16 0.563 8.134 -7.302 1.00 1.31 C ATOM 274 C ASN A 16 0.787 9.643 -7.357 1.00 1.32 C ATOM 275 O ASN A 16 1.373 10.149 -8.312 1.00 1.89 O ATOM 276 CB ASN A 16 1.111 7.420 -8.555 1.00 1.47 C ATOM 277 CG ASN A 16 0.251 7.539 -9.809 1.00 1.71 C ATOM 278 OD1 ASN A 16 0.043 6.550 -10.494 1.00 2.60 O ATOM 279 ND2 ASN A 16 -0.265 8.714 -10.147 1.00 2.71 N ATOM 0 H ASN A 16 -1.429 8.159 -7.894 1.00 1.12 H new ATOM 0 HA ASN A 16 1.121 7.739 -6.453 1.00 1.31 H new ATOM 0 HB2 ASN A 16 2.101 7.820 -8.775 1.00 1.47 H new ATOM 0 HB3 ASN A 16 1.239 6.363 -8.322 1.00 1.47 H new ATOM 0 HD21 ASN A 16 -0.841 8.796 -10.985 1.00 2.71 H new ATOM 0 HD22 ASN A 16 -0.086 9.535 -9.569 1.00 2.71 H new ATOM 286 N HIS A 17 0.268 10.393 -6.384 1.00 0.94 N ATOM 287 CA HIS A 17 0.424 11.843 -6.369 1.00 1.06 C ATOM 288 C HIS A 17 0.638 12.318 -4.938 1.00 1.09 C ATOM 289 O HIS A 17 0.478 11.557 -3.987 1.00 1.84 O ATOM 290 CB HIS A 17 -0.783 12.521 -7.039 1.00 1.15 C ATOM 291 CG HIS A 17 -2.125 12.071 -6.524 1.00 1.43 C ATOM 292 ND1 HIS A 17 -3.013 12.819 -5.783 1.00 3.23 N ATOM 293 CD2 HIS A 17 -2.714 10.865 -6.788 1.00 1.41 C ATOM 294 CE1 HIS A 17 -4.112 12.066 -5.603 1.00 4.17 C ATOM 295 NE2 HIS A 17 -3.964 10.869 -6.179 1.00 3.07 N ATOM 0 H HIS A 17 -0.263 10.018 -5.598 1.00 0.94 H new ATOM 0 HA HIS A 17 1.304 12.126 -6.947 1.00 1.06 H new ATOM 0 HB2 HIS A 17 -0.699 13.599 -6.901 1.00 1.15 H new ATOM 0 HB3 HIS A 17 -0.739 12.332 -8.112 1.00 1.15 H new ATOM 0 HD2 HIS A 17 -2.286 10.058 -7.364 1.00 1.41 H new ATOM 0 HE1 HIS A 17 -4.994 12.385 -5.067 1.00 4.17 H new ATOM 0 HE2 HIS A 17 -4.639 10.104 -6.173 1.00 3.07 H new ATOM 303 N SER A 18 0.943 13.604 -4.764 1.00 1.56 N ATOM 304 CA SER A 18 1.198 14.199 -3.457 1.00 1.60 C ATOM 305 C SER A 18 -0.105 14.447 -2.676 1.00 1.69 C ATOM 306 O SER A 18 -0.207 15.407 -1.920 1.00 2.55 O ATOM 307 CB SER A 18 2.017 15.487 -3.654 1.00 1.77 C ATOM 308 OG SER A 18 3.006 15.623 -2.655 1.00 2.12 O ATOM 0 H SER A 18 1.020 14.266 -5.536 1.00 1.56 H new ATOM 0 HA SER A 18 1.775 13.503 -2.848 1.00 1.60 H new ATOM 0 HB2 SER A 18 2.489 15.474 -4.637 1.00 1.77 H new ATOM 0 HB3 SER A 18 1.352 16.351 -3.631 1.00 1.77 H new ATOM 0 HG SER A 18 3.512 16.449 -2.806 1.00 2.12 H new ATOM 314 N LYS A 19 -1.152 13.637 -2.887 1.00 1.37 N ATOM 315 CA LYS A 19 -2.417 13.803 -2.181 1.00 1.53 C ATOM 316 C LYS A 19 -3.185 12.480 -2.088 1.00 1.53 C ATOM 317 O LYS A 19 -4.411 12.506 -2.093 1.00 2.41 O ATOM 318 CB LYS A 19 -3.244 14.912 -2.861 1.00 1.86 C ATOM 319 CG LYS A 19 -4.096 15.688 -1.842 1.00 2.37 C ATOM 320 CD LYS A 19 -5.602 15.558 -2.089 1.00 3.45 C ATOM 321 CE LYS A 19 -6.013 16.302 -3.365 1.00 4.77 C ATOM 322 NZ LYS A 19 -6.730 15.425 -4.314 1.00 6.21 N ATOM 0 H LYS A 19 -1.141 12.858 -3.546 1.00 1.37 H new ATOM 0 HA LYS A 19 -2.215 14.109 -1.154 1.00 1.53 H new ATOM 0 HB2 LYS A 19 -2.575 15.601 -3.377 1.00 1.86 H new ATOM 0 HB3 LYS A 19 -3.893 14.471 -3.618 1.00 1.86 H new ATOM 0 HG2 LYS A 19 -3.867 15.329 -0.839 1.00 2.37 H new ATOM 0 HG3 LYS A 19 -3.819 16.742 -1.874 1.00 2.37 H new ATOM 0 HD2 LYS A 19 -5.871 14.505 -2.174 1.00 3.45 H new ATOM 0 HD3 LYS A 19 -6.150 15.959 -1.237 1.00 3.45 H new ATOM 0 HE2 LYS A 19 -6.649 17.147 -3.102 1.00 4.77 H new ATOM 0 HE3 LYS A 19 -5.125 16.709 -3.849 1.00 4.77 H new ATOM 0 HZ1 LYS A 19 -6.989 15.969 -5.162 1.00 6.21 H new ATOM 0 HZ2 LYS A 19 -6.115 14.632 -4.586 1.00 6.21 H new ATOM 0 HZ3 LYS A 19 -7.592 15.056 -3.863 1.00 6.21 H new ATOM 336 N SER A 20 -2.466 11.353 -2.084 1.00 0.86 N ATOM 337 CA SER A 20 -2.967 9.979 -2.041 1.00 0.84 C ATOM 338 C SER A 20 -1.839 9.053 -2.489 1.00 0.94 C ATOM 339 O SER A 20 -1.338 9.190 -3.602 1.00 1.90 O ATOM 340 CB SER A 20 -4.185 9.761 -2.935 1.00 0.90 C ATOM 341 OG SER A 20 -5.346 9.635 -2.139 1.00 1.42 O ATOM 0 H SER A 20 -1.447 11.381 -2.113 1.00 0.86 H new ATOM 0 HA SER A 20 -3.285 9.766 -1.021 1.00 0.84 H new ATOM 0 HB2 SER A 20 -4.295 10.597 -3.625 1.00 0.90 H new ATOM 0 HB3 SER A 20 -4.048 8.864 -3.540 1.00 0.90 H new ATOM 0 HG SER A 20 -5.595 10.513 -1.782 1.00 1.42 H new ATOM 347 N THR A 21 -1.449 8.122 -1.619 1.00 0.44 N ATOM 348 CA THR A 21 -0.434 7.108 -1.835 1.00 0.37 C ATOM 349 C THR A 21 -1.067 5.800 -1.406 1.00 0.38 C ATOM 350 O THR A 21 -1.212 5.550 -0.210 1.00 0.67 O ATOM 351 CB THR A 21 0.801 7.420 -0.986 1.00 0.41 C ATOM 352 OG1 THR A 21 1.286 8.688 -1.362 1.00 0.61 O ATOM 353 CG2 THR A 21 1.926 6.393 -1.135 1.00 0.36 C ATOM 0 H THR A 21 -1.863 8.057 -0.689 1.00 0.44 H new ATOM 0 HA THR A 21 -0.107 7.067 -2.874 1.00 0.37 H new ATOM 0 HB THR A 21 0.491 7.391 0.059 1.00 0.41 H new ATOM 0 HG1 THR A 21 2.048 8.580 -1.969 1.00 0.61 H new ATOM 0 HG21 THR A 21 2.767 6.681 -0.504 1.00 0.36 H new ATOM 0 HG22 THR A 21 1.564 5.410 -0.832 1.00 0.36 H new ATOM 0 HG23 THR A 21 2.249 6.356 -2.175 1.00 0.36 H new ATOM 361 N TRP A 22 -1.493 4.989 -2.367 1.00 0.30 N ATOM 362 CA TRP A 22 -1.946 3.636 -2.101 1.00 0.33 C ATOM 363 C TRP A 22 -0.920 2.701 -2.681 1.00 0.31 C ATOM 364 O TRP A 22 0.029 3.161 -3.304 1.00 0.33 O ATOM 365 CB TRP A 22 -3.317 3.375 -2.729 1.00 0.47 C ATOM 366 CG TRP A 22 -4.472 3.998 -2.025 1.00 0.48 C ATOM 367 CD1 TRP A 22 -4.413 4.798 -0.941 1.00 0.53 C ATOM 368 CD2 TRP A 22 -5.880 3.898 -2.365 1.00 0.45 C ATOM 369 NE1 TRP A 22 -5.679 5.184 -0.575 1.00 0.57 N ATOM 370 CE2 TRP A 22 -6.626 4.685 -1.440 1.00 0.53 C ATOM 371 CE3 TRP A 22 -6.589 3.268 -3.406 1.00 0.39 C ATOM 372 CZ2 TRP A 22 -8.005 4.889 -1.573 1.00 0.54 C ATOM 373 CZ3 TRP A 22 -7.969 3.468 -3.555 1.00 0.46 C ATOM 374 CH2 TRP A 22 -8.665 4.302 -2.664 1.00 0.51 C ATOM 0 H TRP A 22 -1.533 5.254 -3.351 1.00 0.30 H new ATOM 0 HA TRP A 22 -2.054 3.482 -1.027 1.00 0.33 H new ATOM 0 HB2 TRP A 22 -3.302 3.737 -3.757 1.00 0.47 H new ATOM 0 HB3 TRP A 22 -3.478 2.298 -2.773 1.00 0.47 H new ATOM 0 HD1 TRP A 22 -3.505 5.092 -0.436 1.00 0.53 H new ATOM 0 HE1 TRP A 22 -5.891 5.767 0.235 1.00 0.57 H new ATOM 0 HE3 TRP A 22 -6.065 2.624 -4.097 1.00 0.39 H new ATOM 0 HZ2 TRP A 22 -8.548 5.484 -0.853 1.00 0.54 H new ATOM 0 HZ3 TRP A 22 -8.499 2.979 -4.359 1.00 0.46 H new ATOM 0 HH2 TRP A 22 -9.716 4.493 -2.820 1.00 0.51 H new ATOM 385 N LEU A 23 -1.113 1.401 -2.503 1.00 0.32 N ATOM 386 CA LEU A 23 -0.283 0.382 -3.111 1.00 0.34 C ATOM 387 C LEU A 23 -0.961 -0.965 -2.889 1.00 0.40 C ATOM 388 O LEU A 23 -1.999 -1.038 -2.224 1.00 0.48 O ATOM 389 CB LEU A 23 1.137 0.453 -2.528 1.00 0.35 C ATOM 390 CG LEU A 23 1.205 0.377 -0.996 1.00 0.52 C ATOM 391 CD1 LEU A 23 0.998 -1.055 -0.540 1.00 0.74 C ATOM 392 CD2 LEU A 23 2.596 0.837 -0.560 1.00 0.64 C ATOM 0 H LEU A 23 -1.863 1.024 -1.923 1.00 0.32 H new ATOM 0 HA LEU A 23 -0.176 0.534 -4.185 1.00 0.34 H new ATOM 0 HB2 LEU A 23 1.728 -0.362 -2.945 1.00 0.35 H new ATOM 0 HB3 LEU A 23 1.603 1.383 -2.853 1.00 0.35 H new ATOM 0 HG LEU A 23 0.431 1.007 -0.559 1.00 0.52 H new ATOM 0 HD11 LEU A 23 1.048 -1.101 0.548 1.00 0.74 H new ATOM 0 HD12 LEU A 23 0.021 -1.406 -0.874 1.00 0.74 H new ATOM 0 HD13 LEU A 23 1.776 -1.689 -0.966 1.00 0.74 H new ATOM 0 HD21 LEU A 23 2.670 0.792 0.527 1.00 0.64 H new ATOM 0 HD22 LEU A 23 3.350 0.186 -1.002 1.00 0.64 H new ATOM 0 HD23 LEU A 23 2.761 1.862 -0.893 1.00 0.64 H new ATOM 404 N ILE A 24 -0.363 -2.030 -3.414 1.00 0.39 N ATOM 405 CA ILE A 24 -0.898 -3.372 -3.357 1.00 0.44 C ATOM 406 C ILE A 24 0.108 -4.205 -2.567 1.00 0.46 C ATOM 407 O ILE A 24 1.136 -4.620 -3.114 1.00 0.51 O ATOM 408 CB ILE A 24 -1.097 -3.951 -4.778 1.00 0.49 C ATOM 409 CG1 ILE A 24 -1.892 -2.994 -5.678 1.00 0.56 C ATOM 410 CG2 ILE A 24 -1.826 -5.296 -4.670 1.00 0.57 C ATOM 411 CD1 ILE A 24 -1.900 -3.411 -7.154 1.00 2.00 C ATOM 0 H ILE A 24 0.531 -1.974 -3.902 1.00 0.39 H new ATOM 0 HA ILE A 24 -1.877 -3.381 -2.878 1.00 0.44 H new ATOM 0 HB ILE A 24 -0.117 -4.088 -5.235 1.00 0.49 H new ATOM 0 HG12 ILE A 24 -2.919 -2.938 -5.318 1.00 0.56 H new ATOM 0 HG13 ILE A 24 -1.470 -1.993 -5.593 1.00 0.56 H new ATOM 0 HG21 ILE A 24 -1.971 -5.712 -5.667 1.00 0.57 H new ATOM 0 HG22 ILE A 24 -1.230 -5.986 -4.072 1.00 0.57 H new ATOM 0 HG23 ILE A 24 -2.795 -5.147 -4.194 1.00 0.57 H new ATOM 0 HD11 ILE A 24 -2.479 -2.691 -7.732 1.00 2.00 H new ATOM 0 HD12 ILE A 24 -0.877 -3.439 -7.530 1.00 2.00 H new ATOM 0 HD13 ILE A 24 -2.349 -4.399 -7.250 1.00 2.00 H new ATOM 423 N LEU A 25 -0.156 -4.419 -1.278 1.00 0.51 N ATOM 424 CA LEU A 25 0.612 -5.317 -0.435 1.00 0.54 C ATOM 425 C LEU A 25 -0.203 -6.578 -0.192 1.00 0.68 C ATOM 426 O LEU A 25 -1.149 -6.546 0.573 1.00 1.17 O ATOM 427 CB LEU A 25 0.948 -4.611 0.888 1.00 0.56 C ATOM 428 CG LEU A 25 2.269 -3.853 0.804 1.00 0.54 C ATOM 429 CD1 LEU A 25 2.519 -3.050 2.062 1.00 0.69 C ATOM 430 CD2 LEU A 25 3.430 -4.787 0.572 1.00 0.70 C ATOM 0 H LEU A 25 -0.925 -3.962 -0.788 1.00 0.51 H new ATOM 0 HA LEU A 25 1.548 -5.592 -0.921 1.00 0.54 H new ATOM 0 HB2 LEU A 25 0.147 -3.918 1.144 1.00 0.56 H new ATOM 0 HB3 LEU A 25 1.001 -5.347 1.690 1.00 0.56 H new ATOM 0 HG LEU A 25 2.189 -3.174 -0.045 1.00 0.54 H new ATOM 0 HD11 LEU A 25 3.468 -2.520 1.973 1.00 0.69 H new ATOM 0 HD12 LEU A 25 1.713 -2.330 2.200 1.00 0.69 H new ATOM 0 HD13 LEU A 25 2.557 -3.721 2.920 1.00 0.69 H new ATOM 0 HD21 LEU A 25 4.354 -4.212 0.518 1.00 0.70 H new ATOM 0 HD22 LEU A 25 3.494 -5.499 1.394 1.00 0.70 H new ATOM 0 HD23 LEU A 25 3.282 -5.326 -0.364 1.00 0.70 H new ATOM 442 N HIS A 26 0.147 -7.698 -0.821 1.00 0.60 N ATOM 443 CA HIS A 26 -0.565 -8.960 -0.683 1.00 0.63 C ATOM 444 C HIS A 26 -2.033 -8.827 -1.075 1.00 0.66 C ATOM 445 O HIS A 26 -2.896 -8.900 -0.207 1.00 1.22 O ATOM 446 CB HIS A 26 -0.427 -9.538 0.738 1.00 0.72 C ATOM 447 CG HIS A 26 0.883 -10.213 1.000 1.00 1.52 C ATOM 448 ND1 HIS A 26 1.173 -11.535 0.739 1.00 2.29 N ATOM 449 CD2 HIS A 26 1.960 -9.656 1.626 1.00 2.15 C ATOM 450 CE1 HIS A 26 2.415 -11.768 1.199 1.00 3.13 C ATOM 451 NE2 HIS A 26 2.911 -10.662 1.772 1.00 3.06 N ATOM 0 H HIS A 26 0.947 -7.752 -1.451 1.00 0.60 H new ATOM 0 HA HIS A 26 -0.100 -9.662 -1.375 1.00 0.63 H new ATOM 0 HB2 HIS A 26 -0.559 -8.733 1.460 1.00 0.72 H new ATOM 0 HB3 HIS A 26 -1.232 -10.253 0.907 1.00 0.72 H new ATOM 0 HD1 HIS A 26 0.560 -12.210 0.282 1.00 2.29 H new ATOM 0 HD2 HIS A 26 2.056 -8.629 1.947 1.00 2.15 H new ATOM 0 HE1 HIS A 26 2.937 -12.710 1.119 1.00 3.13 H new ATOM 459 N HIS A 27 -2.311 -8.776 -2.389 1.00 0.59 N ATOM 460 CA HIS A 27 -3.662 -8.754 -2.958 1.00 0.65 C ATOM 461 C HIS A 27 -4.662 -8.008 -2.072 1.00 0.60 C ATOM 462 O HIS A 27 -5.773 -8.464 -1.830 1.00 0.71 O ATOM 463 CB HIS A 27 -4.106 -10.210 -3.230 1.00 0.82 C ATOM 464 CG HIS A 27 -3.769 -11.207 -2.140 1.00 1.38 C ATOM 465 ND1 HIS A 27 -2.685 -12.060 -2.144 1.00 2.33 N ATOM 466 CD2 HIS A 27 -4.454 -11.416 -0.971 1.00 2.66 C ATOM 467 CE1 HIS A 27 -2.724 -12.771 -1.004 1.00 2.76 C ATOM 468 NE2 HIS A 27 -3.779 -12.413 -0.254 1.00 3.13 N ATOM 0 H HIS A 27 -1.580 -8.748 -3.100 1.00 0.59 H new ATOM 0 HA HIS A 27 -3.639 -8.198 -3.895 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -5.185 -10.220 -3.387 1.00 0.82 H new ATOM 0 HB3 HIS A 27 -3.646 -10.545 -4.160 1.00 0.82 H new ATOM 0 HD2 HIS A 27 -5.352 -10.904 -0.659 1.00 2.66 H new ATOM 0 HE1 HIS A 27 -2.004 -13.528 -0.728 1.00 2.76 H new ATOM 0 HE2 HIS A 27 -4.038 -12.792 0.657 1.00 3.13 H new ATOM 476 N LYS A 28 -4.242 -6.823 -1.626 1.00 0.55 N ATOM 477 CA LYS A 28 -4.965 -5.916 -0.754 1.00 0.50 C ATOM 478 C LYS A 28 -4.529 -4.512 -1.095 1.00 0.43 C ATOM 479 O LYS A 28 -3.479 -4.333 -1.704 1.00 0.48 O ATOM 480 CB LYS A 28 -4.613 -6.229 0.697 1.00 0.61 C ATOM 481 CG LYS A 28 -5.597 -7.198 1.343 1.00 0.82 C ATOM 482 CD LYS A 28 -4.869 -8.176 2.262 1.00 1.22 C ATOM 483 CE LYS A 28 -5.855 -8.640 3.325 1.00 1.35 C ATOM 484 NZ LYS A 28 -5.259 -9.707 4.152 1.00 2.25 N ATOM 0 H LYS A 28 -3.327 -6.454 -1.885 1.00 0.55 H new ATOM 0 HA LYS A 28 -6.042 -6.022 -0.885 1.00 0.50 H new ATOM 0 HB2 LYS A 28 -3.610 -6.653 0.740 1.00 0.61 H new ATOM 0 HB3 LYS A 28 -4.592 -5.302 1.270 1.00 0.61 H new ATOM 0 HG2 LYS A 28 -6.341 -6.642 1.913 1.00 0.82 H new ATOM 0 HG3 LYS A 28 -6.133 -7.748 0.570 1.00 0.82 H new ATOM 0 HD2 LYS A 28 -4.493 -9.026 1.693 1.00 1.22 H new ATOM 0 HD3 LYS A 28 -4.007 -7.695 2.725 1.00 1.22 H new ATOM 0 HE2 LYS A 28 -6.140 -7.799 3.957 1.00 1.35 H new ATOM 0 HE3 LYS A 28 -6.766 -9.005 2.850 1.00 1.35 H new ATOM 0 HZ1 LYS A 28 -5.945 -10.012 4.872 1.00 2.25 H new ATOM 0 HZ2 LYS A 28 -5.009 -10.516 3.548 1.00 2.25 H new ATOM 0 HZ3 LYS A 28 -4.403 -9.346 4.620 1.00 2.25 H new ATOM 498 N VAL A 29 -5.306 -3.522 -0.676 1.00 0.39 N ATOM 499 CA VAL A 29 -5.101 -2.140 -1.038 1.00 0.34 C ATOM 500 C VAL A 29 -4.867 -1.398 0.262 1.00 0.32 C ATOM 501 O VAL A 29 -5.724 -1.386 1.146 1.00 0.35 O ATOM 502 CB VAL A 29 -6.339 -1.667 -1.801 1.00 0.37 C ATOM 503 CG1 VAL A 29 -6.633 -0.190 -1.629 1.00 0.65 C ATOM 504 CG2 VAL A 29 -6.252 -1.989 -3.278 1.00 0.69 C ATOM 0 H VAL A 29 -6.109 -3.667 -0.064 1.00 0.39 H new ATOM 0 HA VAL A 29 -4.246 -1.970 -1.692 1.00 0.34 H new ATOM 0 HB VAL A 29 -7.165 -2.222 -1.356 1.00 0.37 H new ATOM 0 HG11 VAL A 29 -7.524 0.072 -2.199 1.00 0.65 H new ATOM 0 HG12 VAL A 29 -6.800 0.027 -0.574 1.00 0.65 H new ATOM 0 HG13 VAL A 29 -5.787 0.394 -1.990 1.00 0.65 H new ATOM 0 HG21 VAL A 29 -7.152 -1.635 -3.781 1.00 0.69 H new ATOM 0 HG22 VAL A 29 -5.379 -1.497 -3.707 1.00 0.69 H new ATOM 0 HG23 VAL A 29 -6.162 -3.067 -3.411 1.00 0.69 H new ATOM 514 N TYR A 30 -3.684 -0.812 0.395 1.00 0.34 N ATOM 515 CA TYR A 30 -3.298 -0.085 1.575 1.00 0.35 C ATOM 516 C TYR A 30 -3.183 1.394 1.235 1.00 0.35 C ATOM 517 O TYR A 30 -2.997 1.739 0.069 1.00 0.43 O ATOM 518 CB TYR A 30 -1.961 -0.664 2.013 1.00 0.40 C ATOM 519 CG TYR A 30 -2.030 -2.044 2.629 1.00 0.41 C ATOM 520 CD1 TYR A 30 -2.252 -3.187 1.842 1.00 1.77 C ATOM 521 CD2 TYR A 30 -1.869 -2.186 4.014 1.00 1.71 C ATOM 522 CE1 TYR A 30 -2.258 -4.455 2.448 1.00 1.84 C ATOM 523 CE2 TYR A 30 -1.889 -3.453 4.611 1.00 1.69 C ATOM 524 CZ TYR A 30 -2.033 -4.607 3.829 1.00 0.62 C ATOM 525 OH TYR A 30 -1.980 -5.840 4.410 1.00 0.80 O ATOM 0 H TYR A 30 -2.964 -0.834 -0.328 1.00 0.34 H new ATOM 0 HA TYR A 30 -4.028 -0.176 2.379 1.00 0.35 H new ATOM 0 HB2 TYR A 30 -1.298 -0.702 1.148 1.00 0.40 H new ATOM 0 HB3 TYR A 30 -1.507 0.016 2.733 1.00 0.40 H new ATOM 0 HD1 TYR A 30 -2.417 -3.092 0.779 1.00 1.77 H new ATOM 0 HD2 TYR A 30 -1.728 -1.309 4.628 1.00 1.71 H new ATOM 0 HE1 TYR A 30 -2.439 -5.330 1.842 1.00 1.84 H new ATOM 0 HE2 TYR A 30 -1.793 -3.541 5.683 1.00 1.69 H new ATOM 0 HH TYR A 30 -1.612 -5.760 5.315 1.00 0.80 H new ATOM 535 N ASP A 31 -3.230 2.253 2.255 1.00 0.35 N ATOM 536 CA ASP A 31 -3.017 3.686 2.158 1.00 0.34 C ATOM 537 C ASP A 31 -1.891 4.028 3.087 1.00 0.38 C ATOM 538 O ASP A 31 -1.974 3.789 4.291 1.00 0.69 O ATOM 539 CB ASP A 31 -4.242 4.480 2.589 1.00 0.52 C ATOM 540 CG ASP A 31 -4.059 5.997 2.456 1.00 0.65 C ATOM 541 OD1 ASP A 31 -3.155 6.559 3.116 1.00 1.97 O ATOM 542 OD2 ASP A 31 -4.831 6.589 1.672 1.00 1.32 O ATOM 0 H ASP A 31 -3.426 1.949 3.209 1.00 0.35 H new ATOM 0 HA ASP A 31 -2.802 3.940 1.120 1.00 0.34 H new ATOM 0 HB2 ASP A 31 -5.097 4.170 1.988 1.00 0.52 H new ATOM 0 HB3 ASP A 31 -4.477 4.239 3.626 1.00 0.52 H new ATOM 547 N LEU A 32 -0.820 4.540 2.498 1.00 0.27 N ATOM 548 CA LEU A 32 0.305 5.007 3.256 1.00 0.39 C ATOM 549 C LEU A 32 0.448 6.509 3.074 1.00 0.32 C ATOM 550 O LEU A 32 1.451 7.064 3.487 1.00 0.38 O ATOM 551 CB LEU A 32 1.580 4.253 2.879 1.00 0.62 C ATOM 552 CG LEU A 32 1.440 2.798 2.391 1.00 0.47 C ATOM 553 CD1 LEU A 32 2.783 2.099 2.568 1.00 0.44 C ATOM 554 CD2 LEU A 32 0.385 1.973 3.124 1.00 0.56 C ATOM 0 H LEU A 32 -0.718 4.638 1.488 1.00 0.27 H new ATOM 0 HA LEU A 32 0.135 4.807 4.314 1.00 0.39 H new ATOM 0 HB2 LEU A 32 2.085 4.821 2.098 1.00 0.62 H new ATOM 0 HB3 LEU A 32 2.237 4.252 3.748 1.00 0.62 H new ATOM 0 HG LEU A 32 1.120 2.860 1.351 1.00 0.47 H new ATOM 0 HD11 LEU A 32 2.703 1.067 2.228 1.00 0.44 H new ATOM 0 HD12 LEU A 32 3.543 2.617 1.982 1.00 0.44 H new ATOM 0 HD13 LEU A 32 3.065 2.113 3.621 1.00 0.44 H new ATOM 0 HD21 LEU A 32 0.360 0.965 2.711 1.00 0.56 H new ATOM 0 HD22 LEU A 32 0.633 1.925 4.184 1.00 0.56 H new ATOM 0 HD23 LEU A 32 -0.592 2.440 3.001 1.00 0.56 H new ATOM 566 N THR A 33 -0.538 7.188 2.488 1.00 0.35 N ATOM 567 CA THR A 33 -0.577 8.642 2.377 1.00 0.33 C ATOM 568 C THR A 33 -0.398 9.296 3.733 1.00 0.42 C ATOM 569 O THR A 33 0.397 10.219 3.870 1.00 0.56 O ATOM 570 CB THR A 33 -1.863 9.089 1.670 1.00 0.45 C ATOM 571 OG1 THR A 33 -1.467 9.795 0.517 1.00 0.96 O ATOM 572 CG2 THR A 33 -2.756 10.038 2.452 1.00 0.89 C ATOM 0 H THR A 33 -1.348 6.731 2.069 1.00 0.35 H new ATOM 0 HA THR A 33 0.260 8.973 1.762 1.00 0.33 H new ATOM 0 HB THR A 33 -2.442 8.181 1.499 1.00 0.45 H new ATOM 0 HG1 THR A 33 -1.941 10.652 0.479 1.00 0.96 H new ATOM 0 HG21 THR A 33 -3.634 10.286 1.855 1.00 0.89 H new ATOM 0 HG22 THR A 33 -3.071 9.560 3.380 1.00 0.89 H new ATOM 0 HG23 THR A 33 -2.205 10.950 2.683 1.00 0.89 H new ATOM 580 N LYS A 34 -1.109 8.815 4.750 1.00 0.53 N ATOM 581 CA LYS A 34 -1.013 9.425 6.070 1.00 0.65 C ATOM 582 C LYS A 34 0.214 8.893 6.811 1.00 0.53 C ATOM 583 O LYS A 34 0.445 9.242 7.961 1.00 0.73 O ATOM 584 CB LYS A 34 -2.340 9.232 6.825 1.00 0.85 C ATOM 585 CG LYS A 34 -2.765 10.503 7.576 1.00 1.35 C ATOM 586 CD LYS A 34 -2.286 10.510 9.034 1.00 1.15 C ATOM 587 CE LYS A 34 -2.655 11.812 9.748 1.00 1.99 C ATOM 588 NZ LYS A 34 -2.373 11.717 11.199 1.00 2.23 N ATOM 0 H LYS A 34 -1.745 8.020 4.687 1.00 0.53 H new ATOM 0 HA LYS A 34 -0.861 10.501 5.986 1.00 0.65 H new ATOM 0 HB2 LYS A 34 -3.121 8.950 6.119 1.00 0.85 H new ATOM 0 HB3 LYS A 34 -2.238 8.410 7.533 1.00 0.85 H new ATOM 0 HG2 LYS A 34 -2.365 11.377 7.061 1.00 1.35 H new ATOM 0 HG3 LYS A 34 -3.851 10.589 7.553 1.00 1.35 H new ATOM 0 HD2 LYS A 34 -2.727 9.667 9.565 1.00 1.15 H new ATOM 0 HD3 LYS A 34 -1.205 10.374 9.062 1.00 1.15 H new ATOM 0 HE2 LYS A 34 -2.092 12.640 9.317 1.00 1.99 H new ATOM 0 HE3 LYS A 34 -3.712 12.030 9.592 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 -2.631 12.612 11.662 1.00 2.23 H new ATOM 0 HZ2 LYS A 34 -2.929 10.941 11.611 1.00 2.23 H new ATOM 0 HZ3 LYS A 34 -1.360 11.532 11.344 1.00 2.23 H new ATOM 602 N PHE A 35 1.001 8.048 6.151 1.00 0.33 N ATOM 603 CA PHE A 35 2.139 7.369 6.720 1.00 0.33 C ATOM 604 C PHE A 35 3.440 7.706 5.999 1.00 0.32 C ATOM 605 O PHE A 35 4.508 7.357 6.477 1.00 0.37 O ATOM 606 CB PHE A 35 1.876 5.877 6.623 1.00 0.32 C ATOM 607 CG PHE A 35 2.895 5.038 7.353 1.00 0.31 C ATOM 608 CD1 PHE A 35 3.105 5.206 8.733 1.00 2.10 C ATOM 609 CD2 PHE A 35 3.656 4.106 6.633 1.00 2.06 C ATOM 610 CE1 PHE A 35 4.096 4.455 9.384 1.00 2.19 C ATOM 611 CE2 PHE A 35 4.588 3.301 7.297 1.00 2.00 C ATOM 612 CZ PHE A 35 4.834 3.500 8.666 1.00 0.45 C ATOM 0 H PHE A 35 0.850 7.815 5.169 1.00 0.33 H new ATOM 0 HA PHE A 35 2.260 7.692 7.754 1.00 0.33 H new ATOM 0 HB2 PHE A 35 0.886 5.664 7.026 1.00 0.32 H new ATOM 0 HB3 PHE A 35 1.863 5.586 5.573 1.00 0.32 H new ATOM 0 HD1 PHE A 35 2.506 5.911 9.290 1.00 2.10 H new ATOM 0 HD2 PHE A 35 3.523 4.010 5.566 1.00 2.06 H new ATOM 0 HE1 PHE A 35 4.291 4.611 10.435 1.00 2.19 H new ATOM 0 HE2 PHE A 35 5.117 2.529 6.759 1.00 2.00 H new ATOM 0 HZ PHE A 35 5.592 2.917 9.167 1.00 0.45 H new ATOM 622 N LEU A 36 3.379 8.379 4.854 1.00 0.32 N ATOM 623 CA LEU A 36 4.552 8.858 4.127 1.00 0.39 C ATOM 624 C LEU A 36 5.443 9.653 5.069 1.00 0.56 C ATOM 625 O LEU A 36 6.575 9.257 5.321 1.00 0.67 O ATOM 626 CB LEU A 36 4.065 9.762 2.966 1.00 0.41 C ATOM 627 CG LEU A 36 3.489 9.076 1.724 1.00 0.50 C ATOM 628 CD1 LEU A 36 3.071 10.120 0.688 1.00 1.12 C ATOM 629 CD2 LEU A 36 4.527 8.159 1.117 1.00 0.64 C ATOM 0 H LEU A 36 2.498 8.611 4.396 1.00 0.32 H new ATOM 0 HA LEU A 36 5.125 8.020 3.730 1.00 0.39 H new ATOM 0 HB2 LEU A 36 3.304 10.435 3.361 1.00 0.41 H new ATOM 0 HB3 LEU A 36 4.904 10.381 2.649 1.00 0.41 H new ATOM 0 HG LEU A 36 2.615 8.496 2.021 1.00 0.50 H new ATOM 0 HD11 LEU A 36 2.663 9.619 -0.190 1.00 1.12 H new ATOM 0 HD12 LEU A 36 2.312 10.775 1.117 1.00 1.12 H new ATOM 0 HD13 LEU A 36 3.939 10.712 0.397 1.00 1.12 H new ATOM 0 HD21 LEU A 36 4.112 7.674 0.234 1.00 0.64 H new ATOM 0 HD22 LEU A 36 5.404 8.740 0.833 1.00 0.64 H new ATOM 0 HD23 LEU A 36 4.814 7.401 1.846 1.00 0.64 H new ATOM 641 N GLU A 37 4.928 10.734 5.649 1.00 0.74 N ATOM 642 CA GLU A 37 5.700 11.542 6.587 1.00 0.95 C ATOM 643 C GLU A 37 5.794 10.902 7.982 1.00 0.88 C ATOM 644 O GLU A 37 6.070 11.593 8.959 1.00 1.27 O ATOM 645 CB GLU A 37 5.120 12.963 6.612 1.00 1.15 C ATOM 646 CG GLU A 37 5.417 13.668 5.278 1.00 1.45 C ATOM 647 CD GLU A 37 4.144 14.198 4.622 1.00 2.72 C ATOM 648 OE1 GLU A 37 3.297 13.344 4.276 1.00 4.12 O ATOM 649 OE2 GLU A 37 4.033 15.437 4.486 1.00 3.24 O ATOM 0 H GLU A 37 3.979 11.070 5.485 1.00 0.74 H new ATOM 0 HA GLU A 37 6.733 11.596 6.244 1.00 0.95 H new ATOM 0 HB2 GLU A 37 4.044 12.924 6.782 1.00 1.15 H new ATOM 0 HB3 GLU A 37 5.553 13.528 7.437 1.00 1.15 H new ATOM 0 HG2 GLU A 37 6.109 14.493 5.449 1.00 1.45 H new ATOM 0 HG3 GLU A 37 5.912 12.972 4.601 1.00 1.45 H new ATOM 656 N GLU A 38 5.574 9.590 8.100 1.00 0.58 N ATOM 657 CA GLU A 38 5.649 8.861 9.354 1.00 0.63 C ATOM 658 C GLU A 38 6.453 7.557 9.275 1.00 0.66 C ATOM 659 O GLU A 38 6.864 7.034 10.309 1.00 0.99 O ATOM 660 CB GLU A 38 4.210 8.581 9.777 1.00 0.71 C ATOM 661 CG GLU A 38 4.156 7.926 11.151 1.00 1.62 C ATOM 662 CD GLU A 38 2.843 8.236 11.869 1.00 1.23 C ATOM 663 OE1 GLU A 38 1.803 7.699 11.425 1.00 2.12 O ATOM 664 OE2 GLU A 38 2.893 9.011 12.850 1.00 1.85 O ATOM 0 H GLU A 38 5.334 8.998 7.305 1.00 0.58 H new ATOM 0 HA GLU A 38 6.187 9.468 10.082 1.00 0.63 H new ATOM 0 HB2 GLU A 38 3.645 9.513 9.793 1.00 0.71 H new ATOM 0 HB3 GLU A 38 3.732 7.932 9.043 1.00 0.71 H new ATOM 0 HG2 GLU A 38 4.268 6.847 11.045 1.00 1.62 H new ATOM 0 HG3 GLU A 38 4.993 8.276 11.755 1.00 1.62 H new ATOM 671 N HIS A 39 6.693 7.027 8.075 1.00 0.53 N ATOM 672 CA HIS A 39 7.316 5.738 7.861 1.00 0.55 C ATOM 673 C HIS A 39 8.754 5.816 8.346 1.00 0.58 C ATOM 674 O HIS A 39 9.512 6.625 7.816 1.00 0.88 O ATOM 675 CB HIS A 39 7.176 5.336 6.396 1.00 0.61 C ATOM 676 CG HIS A 39 7.903 4.077 5.982 1.00 0.52 C ATOM 677 ND1 HIS A 39 8.763 3.969 4.918 1.00 0.66 N ATOM 678 CD2 HIS A 39 7.721 2.819 6.496 1.00 0.52 C ATOM 679 CE1 HIS A 39 9.072 2.671 4.774 1.00 0.67 C ATOM 680 NE2 HIS A 39 8.419 1.928 5.680 1.00 0.51 N ATOM 0 H HIS A 39 6.449 7.503 7.206 1.00 0.53 H new ATOM 0 HA HIS A 39 6.824 4.951 8.433 1.00 0.55 H new ATOM 0 HB2 HIS A 39 6.116 5.210 6.174 1.00 0.61 H new ATOM 0 HB3 HIS A 39 7.535 6.159 5.778 1.00 0.61 H new ATOM 0 HD1 HIS A 39 9.106 4.737 4.341 1.00 0.66 H new ATOM 0 HD2 HIS A 39 7.143 2.564 7.372 1.00 0.52 H new ATOM 0 HE1 HIS A 39 9.752 2.279 4.032 1.00 0.67 H new ATOM 688 N PRO A 40 9.114 5.049 9.388 1.00 0.65 N ATOM 689 CA PRO A 40 10.411 5.138 10.029 1.00 0.73 C ATOM 690 C PRO A 40 11.465 4.454 9.153 1.00 0.94 C ATOM 691 O PRO A 40 11.894 3.333 9.416 1.00 1.79 O ATOM 692 CB PRO A 40 10.231 4.508 11.414 1.00 1.19 C ATOM 693 CG PRO A 40 9.034 3.572 11.272 1.00 1.48 C ATOM 694 CD PRO A 40 8.253 4.098 10.074 1.00 1.12 C ATOM 0 HA PRO A 40 10.771 6.159 10.151 1.00 0.73 H new ATOM 0 HB2 PRO A 40 11.124 3.962 11.718 1.00 1.19 H new ATOM 0 HB3 PRO A 40 10.049 5.269 12.173 1.00 1.19 H new ATOM 0 HG2 PRO A 40 9.356 2.543 11.111 1.00 1.48 H new ATOM 0 HG3 PRO A 40 8.422 3.577 12.174 1.00 1.48 H new ATOM 0 HD2 PRO A 40 7.973 3.282 9.408 1.00 1.12 H new ATOM 0 HD3 PRO A 40 7.329 4.578 10.397 1.00 1.12 H new ATOM 702 N GLY A 41 11.871 5.140 8.084 1.00 0.60 N ATOM 703 CA GLY A 41 12.832 4.645 7.121 1.00 0.95 C ATOM 704 C GLY A 41 12.876 5.561 5.906 1.00 0.56 C ATOM 705 O GLY A 41 13.917 6.129 5.593 1.00 0.73 O ATOM 0 H GLY A 41 11.528 6.076 7.866 1.00 0.60 H new ATOM 0 HA2 GLY A 41 13.820 4.587 7.578 1.00 0.95 H new ATOM 0 HA3 GLY A 41 12.563 3.634 6.814 1.00 0.95 H new ATOM 709 N GLY A 42 11.749 5.699 5.207 1.00 0.58 N ATOM 710 CA GLY A 42 11.645 6.554 4.036 1.00 0.82 C ATOM 711 C GLY A 42 10.198 6.977 3.837 1.00 0.74 C ATOM 712 O GLY A 42 9.379 6.790 4.717 1.00 1.46 O ATOM 0 H GLY A 42 10.882 5.216 5.442 1.00 0.58 H new ATOM 0 HA2 GLY A 42 12.277 7.433 4.159 1.00 0.82 H new ATOM 0 HA3 GLY A 42 12.004 6.024 3.154 1.00 0.82 H new ATOM 716 N GLU A 43 9.887 7.492 2.657 1.00 0.53 N ATOM 717 CA GLU A 43 8.596 7.999 2.219 1.00 0.43 C ATOM 718 C GLU A 43 8.414 7.709 0.730 1.00 0.43 C ATOM 719 O GLU A 43 7.402 7.177 0.290 1.00 0.41 O ATOM 720 CB GLU A 43 8.550 9.514 2.442 1.00 0.60 C ATOM 721 CG GLU A 43 9.894 10.261 2.331 1.00 1.17 C ATOM 722 CD GLU A 43 9.700 11.657 1.748 1.00 1.85 C ATOM 723 OE1 GLU A 43 9.320 12.562 2.520 1.00 2.67 O ATOM 724 OE2 GLU A 43 9.934 11.784 0.525 1.00 2.97 O ATOM 0 H GLU A 43 10.589 7.572 1.921 1.00 0.53 H new ATOM 0 HA GLU A 43 7.802 7.514 2.787 1.00 0.43 H new ATOM 0 HB2 GLU A 43 7.858 9.946 1.719 1.00 0.60 H new ATOM 0 HB3 GLU A 43 8.135 9.702 3.432 1.00 0.60 H new ATOM 0 HG2 GLU A 43 10.354 10.336 3.316 1.00 1.17 H new ATOM 0 HG3 GLU A 43 10.579 9.693 1.701 1.00 1.17 H new ATOM 731 N GLU A 44 9.440 8.042 -0.039 1.00 0.58 N ATOM 732 CA GLU A 44 9.456 7.846 -1.494 1.00 0.60 C ATOM 733 C GLU A 44 9.413 6.367 -1.804 1.00 0.48 C ATOM 734 O GLU A 44 8.826 5.982 -2.801 1.00 0.47 O ATOM 735 CB GLU A 44 10.665 8.446 -2.235 1.00 0.80 C ATOM 736 CG GLU A 44 10.397 8.334 -3.757 1.00 1.72 C ATOM 737 CD GLU A 44 11.305 9.176 -4.652 1.00 2.48 C ATOM 738 OE1 GLU A 44 12.540 9.066 -4.489 1.00 2.51 O ATOM 739 OE2 GLU A 44 10.730 9.883 -5.520 1.00 3.92 O ATOM 0 H GLU A 44 10.296 8.460 0.326 1.00 0.58 H new ATOM 0 HA GLU A 44 8.577 8.382 -1.853 1.00 0.60 H new ATOM 0 HB2 GLU A 44 10.809 9.488 -1.949 1.00 0.80 H new ATOM 0 HB3 GLU A 44 11.578 7.914 -1.969 1.00 0.80 H new ATOM 0 HG2 GLU A 44 10.497 7.289 -4.049 1.00 1.72 H new ATOM 0 HG3 GLU A 44 9.363 8.620 -3.947 1.00 1.72 H new ATOM 746 N VAL A 45 9.955 5.520 -0.933 1.00 0.50 N ATOM 747 CA VAL A 45 9.710 4.102 -1.064 1.00 0.59 C ATOM 748 C VAL A 45 8.208 3.838 -1.100 1.00 0.57 C ATOM 749 O VAL A 45 7.778 3.046 -1.939 1.00 0.58 O ATOM 750 CB VAL A 45 10.409 3.320 0.046 1.00 0.69 C ATOM 751 CG1 VAL A 45 11.881 3.099 -0.307 1.00 0.97 C ATOM 752 CG2 VAL A 45 10.300 3.984 1.421 1.00 1.16 C ATOM 0 H VAL A 45 10.551 5.789 -0.150 1.00 0.50 H new ATOM 0 HA VAL A 45 10.134 3.751 -2.005 1.00 0.59 H new ATOM 0 HB VAL A 45 9.892 2.363 0.117 1.00 0.69 H new ATOM 0 HG11 VAL A 45 12.367 2.540 0.493 1.00 0.97 H new ATOM 0 HG12 VAL A 45 11.951 2.536 -1.238 1.00 0.97 H new ATOM 0 HG13 VAL A 45 12.375 4.063 -0.428 1.00 0.97 H new ATOM 0 HG21 VAL A 45 10.819 3.375 2.161 1.00 1.16 H new ATOM 0 HG22 VAL A 45 10.754 4.974 1.384 1.00 1.16 H new ATOM 0 HG23 VAL A 45 9.250 4.076 1.698 1.00 1.16 H new ATOM 762 N LEU A 46 7.376 4.519 -0.291 1.00 0.57 N ATOM 763 CA LEU A 46 5.961 4.215 -0.477 1.00 0.49 C ATOM 764 C LEU A 46 5.406 4.769 -1.814 1.00 0.43 C ATOM 765 O LEU A 46 4.390 4.273 -2.299 1.00 0.49 O ATOM 766 CB LEU A 46 5.204 4.753 0.728 1.00 0.52 C ATOM 767 CG LEU A 46 5.954 4.591 2.074 1.00 0.54 C ATOM 768 CD1 LEU A 46 5.019 4.784 3.258 1.00 0.66 C ATOM 769 CD2 LEU A 46 6.645 3.229 2.218 1.00 0.57 C ATOM 0 H LEU A 46 7.625 5.207 0.420 1.00 0.57 H new ATOM 0 HA LEU A 46 5.827 3.135 -0.544 1.00 0.49 H new ATOM 0 HB2 LEU A 46 4.993 5.810 0.568 1.00 0.52 H new ATOM 0 HB3 LEU A 46 4.243 4.243 0.797 1.00 0.52 H new ATOM 0 HG LEU A 46 6.720 5.366 2.070 1.00 0.54 H new ATOM 0 HD11 LEU A 46 5.578 4.664 4.186 1.00 0.66 H new ATOM 0 HD12 LEU A 46 4.587 5.784 3.221 1.00 0.66 H new ATOM 0 HD13 LEU A 46 4.221 4.043 3.216 1.00 0.66 H new ATOM 0 HD21 LEU A 46 7.152 3.178 3.181 1.00 0.57 H new ATOM 0 HD22 LEU A 46 5.901 2.435 2.158 1.00 0.57 H new ATOM 0 HD23 LEU A 46 7.374 3.104 1.417 1.00 0.57 H new ATOM 781 N ARG A 47 6.057 5.760 -2.447 1.00 0.37 N ATOM 782 CA ARG A 47 5.615 6.346 -3.719 1.00 0.40 C ATOM 783 C ARG A 47 6.168 5.604 -4.945 1.00 0.41 C ATOM 784 O ARG A 47 5.546 5.616 -6.003 1.00 0.46 O ATOM 785 CB ARG A 47 6.019 7.828 -3.795 1.00 0.45 C ATOM 786 CG ARG A 47 5.408 8.573 -5.004 1.00 1.01 C ATOM 787 CD ARG A 47 6.478 9.335 -5.803 1.00 1.77 C ATOM 788 NE ARG A 47 6.118 9.468 -7.223 1.00 2.65 N ATOM 789 CZ ARG A 47 6.975 9.835 -8.187 1.00 3.43 C ATOM 790 NH1 ARG A 47 8.231 10.186 -7.887 1.00 3.71 N ATOM 791 NH2 ARG A 47 6.566 9.848 -9.458 1.00 4.54 N ATOM 0 H ARG A 47 6.913 6.179 -2.084 1.00 0.37 H new ATOM 0 HA ARG A 47 4.529 6.250 -3.741 1.00 0.40 H new ATOM 0 HB2 ARG A 47 5.711 8.328 -2.877 1.00 0.45 H new ATOM 0 HB3 ARG A 47 7.106 7.898 -3.847 1.00 0.45 H new ATOM 0 HG2 ARG A 47 4.907 7.858 -5.657 1.00 1.01 H new ATOM 0 HG3 ARG A 47 4.648 9.272 -4.654 1.00 1.01 H new ATOM 0 HD2 ARG A 47 6.616 10.326 -5.370 1.00 1.77 H new ATOM 0 HD3 ARG A 47 7.432 8.815 -5.719 1.00 1.77 H new ATOM 0 HE ARG A 47 5.155 9.268 -7.492 1.00 2.65 H new ATOM 0 HH11 ARG A 47 8.545 10.176 -6.917 1.00 3.71 H new ATOM 0 HH12 ARG A 47 8.874 10.463 -8.629 1.00 3.71 H new ATOM 0 HH21 ARG A 47 5.609 9.580 -9.689 1.00 4.54 H new ATOM 0 HH22 ARG A 47 7.210 10.126 -10.198 1.00 4.54 H new ATOM 805 N GLU A 48 7.311 4.932 -4.838 1.00 0.41 N ATOM 806 CA GLU A 48 7.943 4.271 -5.987 1.00 0.46 C ATOM 807 C GLU A 48 7.141 3.031 -6.383 1.00 0.42 C ATOM 808 O GLU A 48 7.276 2.509 -7.484 1.00 0.48 O ATOM 809 CB GLU A 48 9.395 3.906 -5.633 1.00 0.51 C ATOM 810 CG GLU A 48 10.401 4.901 -6.233 1.00 0.69 C ATOM 811 CD GLU A 48 10.944 4.414 -7.579 1.00 1.40 C ATOM 812 OE1 GLU A 48 10.203 4.554 -8.577 1.00 2.88 O ATOM 813 OE2 GLU A 48 12.089 3.910 -7.589 1.00 1.67 O ATOM 0 H GLU A 48 7.825 4.828 -3.963 1.00 0.41 H new ATOM 0 HA GLU A 48 7.956 4.949 -6.841 1.00 0.46 H new ATOM 0 HB2 GLU A 48 9.509 3.884 -4.549 1.00 0.51 H new ATOM 0 HB3 GLU A 48 9.616 2.903 -5.997 1.00 0.51 H new ATOM 0 HG2 GLU A 48 9.920 5.870 -6.364 1.00 0.69 H new ATOM 0 HG3 GLU A 48 11.228 5.046 -5.538 1.00 0.69 H new ATOM 820 N GLN A 49 6.266 2.585 -5.486 1.00 0.41 N ATOM 821 CA GLN A 49 5.388 1.448 -5.677 1.00 0.42 C ATOM 822 C GLN A 49 3.928 1.878 -5.543 1.00 0.41 C ATOM 823 O GLN A 49 3.036 1.043 -5.398 1.00 0.41 O ATOM 824 CB GLN A 49 5.749 0.424 -4.611 1.00 0.43 C ATOM 825 CG GLN A 49 7.206 -0.042 -4.721 1.00 0.47 C ATOM 826 CD GLN A 49 7.432 -0.967 -5.917 1.00 0.88 C ATOM 827 OE1 GLN A 49 6.568 -1.125 -6.769 1.00 1.64 O ATOM 828 NE2 GLN A 49 8.588 -1.613 -6.001 1.00 0.94 N ATOM 0 H GLN A 49 6.149 3.026 -4.574 1.00 0.41 H new ATOM 0 HA GLN A 49 5.510 1.022 -6.673 1.00 0.42 H new ATOM 0 HB2 GLN A 49 5.581 0.856 -3.624 1.00 0.43 H new ATOM 0 HB3 GLN A 49 5.087 -0.437 -4.699 1.00 0.43 H new ATOM 0 HG2 GLN A 49 7.857 0.828 -4.809 1.00 0.47 H new ATOM 0 HG3 GLN A 49 7.489 -0.561 -3.805 1.00 0.47 H new ATOM 0 HE21 GLN A 49 9.302 -1.475 -5.286 1.00 0.94 H new ATOM 0 HE22 GLN A 49 8.762 -2.247 -6.780 1.00 0.94 H new ATOM 837 N ALA A 50 3.681 3.187 -5.535 1.00 0.46 N ATOM 838 CA ALA A 50 2.336 3.713 -5.390 1.00 0.47 C ATOM 839 C ALA A 50 1.445 3.167 -6.498 1.00 0.42 C ATOM 840 O ALA A 50 1.857 3.100 -7.653 1.00 0.51 O ATOM 841 CB ALA A 50 2.299 5.241 -5.440 1.00 0.62 C ATOM 0 H ALA A 50 4.403 3.901 -5.628 1.00 0.46 H new ATOM 0 HA ALA A 50 1.975 3.396 -4.412 1.00 0.47 H new ATOM 0 HB1 ALA A 50 1.271 5.584 -5.327 1.00 0.62 H new ATOM 0 HB2 ALA A 50 2.908 5.646 -4.632 1.00 0.62 H new ATOM 0 HB3 ALA A 50 2.693 5.583 -6.397 1.00 0.62 H new ATOM 847 N GLY A 51 0.210 2.800 -6.163 1.00 0.37 N ATOM 848 CA GLY A 51 -0.726 2.235 -7.115 1.00 0.40 C ATOM 849 C GLY A 51 -0.186 0.954 -7.767 1.00 0.40 C ATOM 850 O GLY A 51 -0.672 0.558 -8.825 1.00 0.50 O ATOM 0 H GLY A 51 -0.165 2.889 -5.219 1.00 0.37 H new ATOM 0 HA2 GLY A 51 -1.667 2.015 -6.611 1.00 0.40 H new ATOM 0 HA3 GLY A 51 -0.944 2.971 -7.889 1.00 0.40 H new ATOM 854 N GLY A 52 0.830 0.325 -7.163 1.00 0.36 N ATOM 855 CA GLY A 52 1.623 -0.740 -7.742 1.00 0.38 C ATOM 856 C GLY A 52 1.953 -1.782 -6.677 1.00 0.38 C ATOM 857 O GLY A 52 1.536 -1.679 -5.526 1.00 0.39 O ATOM 0 H GLY A 52 1.126 0.563 -6.216 1.00 0.36 H new ATOM 0 HA2 GLY A 52 1.077 -1.206 -8.562 1.00 0.38 H new ATOM 0 HA3 GLY A 52 2.543 -0.333 -8.162 1.00 0.38 H new ATOM 861 N ASP A 53 2.669 -2.821 -7.078 1.00 0.45 N ATOM 862 CA ASP A 53 2.973 -4.003 -6.300 1.00 0.48 C ATOM 863 C ASP A 53 4.203 -3.795 -5.412 1.00 0.44 C ATOM 864 O ASP A 53 5.333 -4.021 -5.827 1.00 0.57 O ATOM 865 CB ASP A 53 3.116 -5.225 -7.233 1.00 0.62 C ATOM 866 CG ASP A 53 3.494 -4.931 -8.691 1.00 2.50 C ATOM 867 OD1 ASP A 53 2.600 -4.406 -9.397 1.00 3.46 O ATOM 868 OD2 ASP A 53 4.648 -5.196 -9.080 1.00 3.83 O ATOM 0 H ASP A 53 3.076 -2.860 -8.012 1.00 0.45 H new ATOM 0 HA ASP A 53 2.143 -4.198 -5.620 1.00 0.48 H new ATOM 0 HB2 ASP A 53 3.870 -5.890 -6.812 1.00 0.62 H new ATOM 0 HB3 ASP A 53 2.172 -5.771 -7.228 1.00 0.62 H new ATOM 873 N ALA A 54 3.987 -3.423 -4.145 1.00 0.40 N ATOM 874 CA ALA A 54 5.082 -3.291 -3.182 1.00 0.41 C ATOM 875 C ALA A 54 5.247 -4.539 -2.314 1.00 0.45 C ATOM 876 O ALA A 54 6.032 -4.543 -1.366 1.00 0.60 O ATOM 877 CB ALA A 54 4.890 -2.036 -2.327 1.00 0.40 C ATOM 0 H ALA A 54 3.065 -3.209 -3.765 1.00 0.40 H new ATOM 0 HA ALA A 54 6.007 -3.187 -3.748 1.00 0.41 H new ATOM 0 HB1 ALA A 54 5.712 -1.951 -1.616 1.00 0.40 H new ATOM 0 HB2 ALA A 54 4.875 -1.156 -2.970 1.00 0.40 H new ATOM 0 HB3 ALA A 54 3.947 -2.106 -1.785 1.00 0.40 H new ATOM 883 N THR A 55 4.488 -5.596 -2.603 1.00 0.46 N ATOM 884 CA THR A 55 4.562 -6.871 -1.912 1.00 0.56 C ATOM 885 C THR A 55 5.977 -7.436 -1.956 1.00 0.53 C ATOM 886 O THR A 55 6.485 -7.888 -0.936 1.00 0.57 O ATOM 887 CB THR A 55 3.521 -7.814 -2.530 1.00 0.67 C ATOM 888 OG1 THR A 55 2.291 -7.141 -2.718 1.00 1.22 O ATOM 889 CG2 THR A 55 3.239 -8.955 -1.568 1.00 0.93 C ATOM 0 H THR A 55 3.788 -5.583 -3.345 1.00 0.46 H new ATOM 0 HA THR A 55 4.330 -6.746 -0.854 1.00 0.56 H new ATOM 0 HB THR A 55 3.918 -8.171 -3.481 1.00 0.67 H new ATOM 0 HG1 THR A 55 1.691 -7.699 -3.256 1.00 1.22 H new ATOM 0 HG21 THR A 55 2.500 -9.626 -2.006 1.00 0.93 H new ATOM 0 HG22 THR A 55 4.160 -9.506 -1.377 1.00 0.93 H new ATOM 0 HG23 THR A 55 2.855 -8.554 -0.630 1.00 0.93 H new ATOM 897 N GLU A 56 6.674 -7.289 -3.084 1.00 0.52 N ATOM 898 CA GLU A 56 8.083 -7.659 -3.214 1.00 0.58 C ATOM 899 C GLU A 56 9.003 -6.579 -2.624 1.00 0.66 C ATOM 900 O GLU A 56 10.136 -6.405 -3.059 1.00 1.82 O ATOM 901 CB GLU A 56 8.408 -7.900 -4.700 1.00 0.78 C ATOM 902 CG GLU A 56 7.960 -9.292 -5.144 1.00 2.06 C ATOM 903 CD GLU A 56 8.610 -9.683 -6.476 1.00 2.52 C ATOM 904 OE1 GLU A 56 8.276 -9.031 -7.489 1.00 2.68 O ATOM 905 OE2 GLU A 56 9.417 -10.639 -6.472 1.00 3.66 O ATOM 0 H GLU A 56 6.272 -6.906 -3.940 1.00 0.52 H new ATOM 0 HA GLU A 56 8.259 -8.575 -2.650 1.00 0.58 H new ATOM 0 HB2 GLU A 56 7.914 -7.144 -5.310 1.00 0.78 H new ATOM 0 HB3 GLU A 56 9.480 -7.791 -4.863 1.00 0.78 H new ATOM 0 HG2 GLU A 56 8.223 -10.023 -4.379 1.00 2.06 H new ATOM 0 HG3 GLU A 56 6.875 -9.313 -5.245 1.00 2.06 H new ATOM 912 N ASN A 57 8.535 -5.820 -1.637 1.00 0.86 N ATOM 913 CA ASN A 57 9.367 -4.886 -0.894 1.00 0.75 C ATOM 914 C ASN A 57 9.139 -5.139 0.581 1.00 0.75 C ATOM 915 O ASN A 57 10.031 -5.620 1.274 1.00 0.74 O ATOM 916 CB ASN A 57 9.017 -3.442 -1.269 1.00 0.73 C ATOM 917 CG ASN A 57 10.191 -2.734 -1.918 1.00 0.92 C ATOM 918 OD1 ASN A 57 11.329 -2.862 -1.488 1.00 2.15 O ATOM 919 ND2 ASN A 57 9.919 -1.927 -2.931 1.00 1.72 N ATOM 0 H ASN A 57 7.562 -5.838 -1.331 1.00 0.86 H new ATOM 0 HA ASN A 57 10.419 -5.033 -1.136 1.00 0.75 H new ATOM 0 HB2 ASN A 57 8.167 -3.438 -1.951 1.00 0.73 H new ATOM 0 HB3 ASN A 57 8.711 -2.897 -0.376 1.00 0.73 H new ATOM 0 HD21 ASN A 57 10.667 -1.393 -3.373 1.00 1.72 H new ATOM 0 HD22 ASN A 57 8.961 -1.839 -3.270 1.00 1.72 H new ATOM 926 N PHE A 58 7.917 -4.858 1.043 1.00 0.82 N ATOM 927 CA PHE A 58 7.566 -5.154 2.447 1.00 0.85 C ATOM 928 C PHE A 58 7.986 -6.570 2.892 1.00 0.89 C ATOM 929 O PHE A 58 8.492 -6.722 4.005 1.00 0.85 O ATOM 930 CB PHE A 58 6.073 -4.928 2.691 1.00 1.06 C ATOM 931 CG PHE A 58 5.614 -4.999 4.136 1.00 1.19 C ATOM 932 CD1 PHE A 58 5.879 -3.927 5.006 1.00 2.84 C ATOM 933 CD2 PHE A 58 4.857 -6.093 4.594 1.00 1.63 C ATOM 934 CE1 PHE A 58 5.410 -3.948 6.330 1.00 3.06 C ATOM 935 CE2 PHE A 58 4.367 -6.104 5.913 1.00 1.68 C ATOM 936 CZ PHE A 58 4.654 -5.039 6.781 1.00 1.69 C ATOM 0 H PHE A 58 7.170 -4.439 0.490 1.00 0.82 H new ATOM 0 HA PHE A 58 8.136 -4.457 3.061 1.00 0.85 H new ATOM 0 HB2 PHE A 58 5.805 -3.949 2.294 1.00 1.06 H new ATOM 0 HB3 PHE A 58 5.516 -5.669 2.117 1.00 1.06 H new ATOM 0 HD1 PHE A 58 6.448 -3.080 4.653 1.00 2.84 H new ATOM 0 HD2 PHE A 58 4.652 -6.923 3.934 1.00 1.63 H new ATOM 0 HE1 PHE A 58 5.631 -3.128 6.997 1.00 3.06 H new ATOM 0 HE2 PHE A 58 3.769 -6.934 6.258 1.00 1.68 H new ATOM 0 HZ PHE A 58 4.292 -5.060 7.798 1.00 1.69 H new ATOM 946 N GLU A 59 7.818 -7.598 2.048 1.00 1.00 N ATOM 947 CA GLU A 59 8.218 -8.959 2.401 1.00 1.13 C ATOM 948 C GLU A 59 9.653 -9.268 2.002 1.00 0.98 C ATOM 949 O GLU A 59 10.303 -10.042 2.697 1.00 0.96 O ATOM 950 CB GLU A 59 7.284 -9.960 1.714 1.00 1.58 C ATOM 951 CG GLU A 59 6.056 -10.239 2.589 1.00 2.05 C ATOM 952 CD GLU A 59 5.901 -11.690 3.058 1.00 2.20 C ATOM 953 OE1 GLU A 59 5.708 -12.584 2.209 1.00 2.42 O ATOM 954 OE2 GLU A 59 5.872 -11.887 4.295 1.00 3.31 O ATOM 0 H GLU A 59 7.408 -7.509 1.118 1.00 1.00 H new ATOM 0 HA GLU A 59 8.150 -9.044 3.486 1.00 1.13 H new ATOM 0 HB2 GLU A 59 6.967 -9.567 0.748 1.00 1.58 H new ATOM 0 HB3 GLU A 59 7.818 -10.890 1.520 1.00 1.58 H new ATOM 0 HG2 GLU A 59 6.102 -9.594 3.466 1.00 2.05 H new ATOM 0 HG3 GLU A 59 5.162 -9.957 2.032 1.00 2.05 H new ATOM 961 N ASP A 60 10.156 -8.667 0.920 1.00 1.03 N ATOM 962 CA ASP A 60 11.512 -8.927 0.431 1.00 1.13 C ATOM 963 C ASP A 60 12.507 -8.644 1.541 1.00 0.96 C ATOM 964 O ASP A 60 13.380 -9.453 1.845 1.00 1.24 O ATOM 965 CB ASP A 60 11.840 -8.017 -0.764 1.00 1.20 C ATOM 966 CG ASP A 60 12.162 -8.807 -2.030 1.00 1.94 C ATOM 967 OD1 ASP A 60 11.475 -9.829 -2.248 1.00 3.48 O ATOM 968 OD2 ASP A 60 13.109 -8.396 -2.737 1.00 1.91 O ATOM 0 H ASP A 60 9.637 -7.990 0.361 1.00 1.03 H new ATOM 0 HA ASP A 60 11.574 -9.969 0.117 1.00 1.13 H new ATOM 0 HB2 ASP A 60 10.994 -7.357 -0.957 1.00 1.20 H new ATOM 0 HB3 ASP A 60 12.689 -7.382 -0.510 1.00 1.20 H new ATOM 973 N VAL A 61 12.367 -7.464 2.148 1.00 0.65 N ATOM 974 CA VAL A 61 13.234 -7.091 3.247 1.00 0.82 C ATOM 975 C VAL A 61 12.801 -7.808 4.522 1.00 0.60 C ATOM 976 O VAL A 61 13.646 -8.095 5.364 1.00 0.83 O ATOM 977 CB VAL A 61 13.289 -5.564 3.398 1.00 1.11 C ATOM 978 CG1 VAL A 61 13.532 -4.906 2.031 1.00 2.81 C ATOM 979 CG2 VAL A 61 12.013 -4.984 4.019 1.00 1.89 C ATOM 0 H VAL A 61 11.669 -6.764 1.896 1.00 0.65 H new ATOM 0 HA VAL A 61 14.254 -7.413 3.036 1.00 0.82 H new ATOM 0 HB VAL A 61 14.114 -5.346 4.076 1.00 1.11 H new ATOM 0 HG11 VAL A 61 13.569 -3.823 2.150 1.00 2.81 H new ATOM 0 HG12 VAL A 61 14.478 -5.259 1.620 1.00 2.81 H new ATOM 0 HG13 VAL A 61 12.721 -5.169 1.351 1.00 2.81 H new ATOM 0 HG21 VAL A 61 12.108 -3.901 4.102 1.00 1.89 H new ATOM 0 HG22 VAL A 61 11.158 -5.226 3.387 1.00 1.89 H new ATOM 0 HG23 VAL A 61 11.864 -5.412 5.010 1.00 1.89 H new ATOM 989 N GLY A 62 11.511 -8.145 4.658 1.00 0.43 N ATOM 990 CA GLY A 62 11.064 -8.976 5.757 1.00 0.64 C ATOM 991 C GLY A 62 11.002 -8.108 6.997 1.00 0.84 C ATOM 992 O GLY A 62 11.770 -8.308 7.933 1.00 1.93 O ATOM 0 H GLY A 62 10.772 -7.852 4.019 1.00 0.43 H new ATOM 0 HA2 GLY A 62 10.085 -9.403 5.540 1.00 0.64 H new ATOM 0 HA3 GLY A 62 11.749 -9.810 5.908 1.00 0.64 H new ATOM 996 N HIS A 63 10.103 -7.116 6.959 1.00 0.49 N ATOM 997 CA HIS A 63 10.028 -6.017 7.908 1.00 0.77 C ATOM 998 C HIS A 63 10.149 -6.478 9.360 1.00 1.26 C ATOM 999 O HIS A 63 11.203 -6.308 9.964 1.00 3.10 O ATOM 1000 CB HIS A 63 8.722 -5.238 7.692 1.00 0.96 C ATOM 1001 CG HIS A 63 8.823 -4.065 6.765 1.00 0.75 C ATOM 1002 ND1 HIS A 63 9.155 -4.102 5.437 1.00 0.72 N ATOM 1003 CD2 HIS A 63 8.556 -2.770 7.111 1.00 0.67 C ATOM 1004 CE1 HIS A 63 9.107 -2.838 4.979 1.00 0.61 C ATOM 1005 NE2 HIS A 63 8.723 -1.996 5.960 1.00 0.56 N ATOM 0 H HIS A 63 9.385 -7.062 6.237 1.00 0.49 H new ATOM 0 HA HIS A 63 10.881 -5.364 7.722 1.00 0.77 H new ATOM 0 HB2 HIS A 63 7.969 -5.924 7.303 1.00 0.96 H new ATOM 0 HB3 HIS A 63 8.364 -4.886 8.659 1.00 0.96 H new ATOM 0 HD1 HIS A 63 9.394 -4.933 4.896 1.00 0.72 H new ATOM 0 HD2 HIS A 63 8.270 -2.413 8.089 1.00 0.67 H new ATOM 0 HE1 HIS A 63 9.343 -2.540 3.968 1.00 0.61 H new ATOM 1013 N SER A 64 9.051 -7.014 9.903 1.00 0.67 N ATOM 1014 CA SER A 64 8.857 -7.379 11.301 1.00 0.64 C ATOM 1015 C SER A 64 7.365 -7.627 11.525 1.00 0.67 C ATOM 1016 O SER A 64 6.522 -7.273 10.696 1.00 0.73 O ATOM 1017 CB SER A 64 9.321 -6.256 12.245 1.00 0.71 C ATOM 1018 OG SER A 64 10.676 -6.398 12.611 1.00 1.98 O ATOM 0 H SER A 64 8.225 -7.215 9.339 1.00 0.67 H new ATOM 0 HA SER A 64 9.446 -8.270 11.518 1.00 0.64 H new ATOM 0 HB2 SER A 64 9.176 -5.291 11.759 1.00 0.71 H new ATOM 0 HB3 SER A 64 8.701 -6.257 13.142 1.00 0.71 H new ATOM 0 HG SER A 64 11.233 -6.408 11.805 1.00 1.98 H new ATOM 1024 N THR A 65 7.033 -8.206 12.674 1.00 0.75 N ATOM 1025 CA THR A 65 5.678 -8.544 13.055 1.00 0.89 C ATOM 1026 C THR A 65 4.890 -7.283 13.415 1.00 0.85 C ATOM 1027 O THR A 65 3.797 -7.074 12.897 1.00 0.86 O ATOM 1028 CB THR A 65 5.790 -9.499 14.243 1.00 1.10 C ATOM 1029 OG1 THR A 65 6.561 -10.606 13.827 1.00 1.30 O ATOM 1030 CG2 THR A 65 4.438 -9.978 14.759 1.00 1.32 C ATOM 0 H THR A 65 7.723 -8.458 13.382 1.00 0.75 H new ATOM 0 HA THR A 65 5.137 -9.017 12.235 1.00 0.89 H new ATOM 0 HB THR A 65 6.257 -8.965 15.070 1.00 1.10 H new ATOM 0 HG1 THR A 65 6.653 -11.238 14.570 1.00 1.30 H new ATOM 0 HG21 THR A 65 4.588 -10.652 15.602 1.00 1.32 H new ATOM 0 HG22 THR A 65 3.847 -9.121 15.081 1.00 1.32 H new ATOM 0 HG23 THR A 65 3.910 -10.504 13.963 1.00 1.32 H new ATOM 1038 N ASP A 66 5.452 -6.408 14.257 1.00 0.88 N ATOM 1039 CA ASP A 66 4.814 -5.139 14.620 1.00 0.93 C ATOM 1040 C ASP A 66 4.542 -4.308 13.364 1.00 0.82 C ATOM 1041 O ASP A 66 3.549 -3.590 13.263 1.00 0.84 O ATOM 1042 CB ASP A 66 5.726 -4.355 15.575 1.00 1.08 C ATOM 1043 CG ASP A 66 5.495 -4.764 17.025 1.00 1.84 C ATOM 1044 OD1 ASP A 66 4.491 -4.288 17.595 1.00 2.27 O ATOM 1045 OD2 ASP A 66 6.320 -5.560 17.525 1.00 2.89 O ATOM 0 H ASP A 66 6.357 -6.559 14.703 1.00 0.88 H new ATOM 0 HA ASP A 66 3.867 -5.348 15.117 1.00 0.93 H new ATOM 0 HB2 ASP A 66 6.769 -4.527 15.308 1.00 1.08 H new ATOM 0 HB3 ASP A 66 5.541 -3.287 15.463 1.00 1.08 H new ATOM 1050 N ALA A 67 5.404 -4.448 12.358 1.00 0.76 N ATOM 1051 CA ALA A 67 5.196 -3.780 11.089 1.00 0.70 C ATOM 1052 C ALA A 67 3.999 -4.403 10.373 1.00 0.63 C ATOM 1053 O ALA A 67 3.144 -3.687 9.847 1.00 0.67 O ATOM 1054 CB ALA A 67 6.464 -3.880 10.242 1.00 0.71 C ATOM 0 H ALA A 67 6.249 -5.018 12.404 1.00 0.76 H new ATOM 0 HA ALA A 67 4.982 -2.724 11.255 1.00 0.70 H new ATOM 0 HB1 ALA A 67 6.305 -3.377 9.288 1.00 0.71 H new ATOM 0 HB2 ALA A 67 7.292 -3.406 10.769 1.00 0.71 H new ATOM 0 HB3 ALA A 67 6.701 -4.929 10.064 1.00 0.71 H new ATOM 1060 N ARG A 68 3.908 -5.743 10.362 1.00 0.61 N ATOM 1061 CA ARG A 68 2.729 -6.415 9.821 1.00 0.63 C ATOM 1062 C ARG A 68 1.457 -5.856 10.504 1.00 0.65 C ATOM 1063 O ARG A 68 0.417 -5.752 9.855 1.00 0.68 O ATOM 1064 CB ARG A 68 2.791 -7.941 10.012 1.00 0.72 C ATOM 1065 CG ARG A 68 2.841 -8.716 8.683 1.00 1.15 C ATOM 1066 CD ARG A 68 4.263 -9.133 8.282 1.00 1.99 C ATOM 1067 NE ARG A 68 4.277 -10.514 7.775 1.00 2.53 N ATOM 1068 CZ ARG A 68 4.032 -10.929 6.524 1.00 3.19 C ATOM 1069 NH1 ARG A 68 3.735 -10.063 5.554 1.00 4.36 N ATOM 1070 NH2 ARG A 68 4.077 -12.228 6.245 1.00 3.59 N ATOM 0 H ARG A 68 4.630 -6.370 10.718 1.00 0.61 H new ATOM 0 HA ARG A 68 2.700 -6.220 8.749 1.00 0.63 H new ATOM 0 HB2 ARG A 68 3.671 -8.191 10.605 1.00 0.72 H new ATOM 0 HB3 ARG A 68 1.920 -8.265 10.582 1.00 0.72 H new ATOM 0 HG2 ARG A 68 2.217 -9.606 8.765 1.00 1.15 H new ATOM 0 HG3 ARG A 68 2.413 -8.099 7.893 1.00 1.15 H new ATOM 0 HD2 ARG A 68 4.644 -8.456 7.517 1.00 1.99 H new ATOM 0 HD3 ARG A 68 4.928 -9.049 9.142 1.00 1.99 H new ATOM 0 HE ARG A 68 4.499 -11.241 8.455 1.00 2.53 H new ATOM 0 HH11 ARG A 68 3.691 -9.065 5.758 1.00 4.36 H new ATOM 0 HH12 ARG A 68 3.552 -10.399 4.609 1.00 4.36 H new ATOM 0 HH21 ARG A 68 4.297 -12.900 6.980 1.00 3.59 H new ATOM 0 HH22 ARG A 68 3.892 -12.552 5.296 1.00 3.59 H new ATOM 1084 N GLU A 69 1.513 -5.507 11.799 1.00 0.76 N ATOM 1085 CA GLU A 69 0.351 -5.024 12.555 1.00 0.82 C ATOM 1086 C GLU A 69 -0.079 -3.631 12.130 1.00 0.78 C ATOM 1087 O GLU A 69 -1.271 -3.396 11.955 1.00 0.79 O ATOM 1088 CB GLU A 69 0.615 -5.002 14.069 1.00 0.99 C ATOM 1089 CG GLU A 69 0.323 -6.361 14.711 1.00 1.19 C ATOM 1090 CD GLU A 69 -0.649 -6.229 15.887 1.00 1.49 C ATOM 1091 OE1 GLU A 69 -1.800 -5.814 15.623 1.00 2.03 O ATOM 1092 OE2 GLU A 69 -0.241 -6.566 17.020 1.00 2.28 O ATOM 0 H GLU A 69 2.369 -5.553 12.351 1.00 0.76 H new ATOM 0 HA GLU A 69 -0.448 -5.732 12.332 1.00 0.82 H new ATOM 0 HB2 GLU A 69 1.653 -4.727 14.254 1.00 0.99 H new ATOM 0 HB3 GLU A 69 -0.005 -4.237 14.536 1.00 0.99 H new ATOM 0 HG2 GLU A 69 -0.097 -7.035 13.964 1.00 1.19 H new ATOM 0 HG3 GLU A 69 1.255 -6.809 15.056 1.00 1.19 H new ATOM 1099 N LEU A 70 0.851 -2.701 11.921 1.00 0.77 N ATOM 1100 CA LEU A 70 0.511 -1.391 11.409 1.00 0.82 C ATOM 1101 C LEU A 70 -0.238 -1.516 10.085 1.00 0.73 C ATOM 1102 O LEU A 70 -1.173 -0.761 9.833 1.00 0.79 O ATOM 1103 CB LEU A 70 1.816 -0.628 11.226 1.00 0.96 C ATOM 1104 CG LEU A 70 2.350 -0.051 12.539 1.00 1.06 C ATOM 1105 CD1 LEU A 70 3.878 -0.095 12.551 1.00 2.39 C ATOM 1106 CD2 LEU A 70 1.863 1.385 12.645 1.00 0.96 C ATOM 0 H LEU A 70 1.845 -2.839 12.101 1.00 0.77 H new ATOM 0 HA LEU A 70 -0.145 -0.861 12.100 1.00 0.82 H new ATOM 0 HB2 LEU A 70 2.564 -1.293 10.795 1.00 0.96 H new ATOM 0 HB3 LEU A 70 1.662 0.182 10.513 1.00 0.96 H new ATOM 0 HG LEU A 70 1.992 -0.636 13.386 1.00 1.06 H new ATOM 0 HD11 LEU A 70 4.247 0.318 13.490 1.00 2.39 H new ATOM 0 HD12 LEU A 70 4.213 -1.128 12.453 1.00 2.39 H new ATOM 0 HD13 LEU A 70 4.265 0.493 11.719 1.00 2.39 H new ATOM 0 HD21 LEU A 70 2.228 1.825 13.573 1.00 0.96 H new ATOM 0 HD22 LEU A 70 2.238 1.960 11.798 1.00 0.96 H new ATOM 0 HD23 LEU A 70 0.773 1.401 12.640 1.00 0.96 H new ATOM 1118 N SER A 71 0.102 -2.516 9.267 1.00 0.67 N ATOM 1119 CA SER A 71 -0.614 -2.769 8.023 1.00 0.69 C ATOM 1120 C SER A 71 -2.140 -2.873 8.252 1.00 0.68 C ATOM 1121 O SER A 71 -2.942 -2.471 7.410 1.00 0.77 O ATOM 1122 CB SER A 71 0.018 -3.983 7.312 1.00 0.76 C ATOM 1123 OG SER A 71 -0.778 -5.153 7.377 1.00 2.09 O ATOM 0 H SER A 71 0.870 -3.162 9.448 1.00 0.67 H new ATOM 0 HA SER A 71 -0.507 -1.920 7.348 1.00 0.69 H new ATOM 0 HB2 SER A 71 0.194 -3.731 6.266 1.00 0.76 H new ATOM 0 HB3 SER A 71 0.991 -4.190 7.758 1.00 0.76 H new ATOM 0 HG SER A 71 -0.569 -5.646 8.198 1.00 2.09 H new ATOM 1129 N LYS A 72 -2.572 -3.353 9.419 1.00 0.63 N ATOM 1130 CA LYS A 72 -3.980 -3.479 9.785 1.00 0.71 C ATOM 1131 C LYS A 72 -4.682 -2.119 9.829 1.00 0.66 C ATOM 1132 O LYS A 72 -5.840 -2.029 9.431 1.00 0.75 O ATOM 1133 CB LYS A 72 -4.060 -4.176 11.152 1.00 0.81 C ATOM 1134 CG LYS A 72 -5.451 -4.733 11.493 1.00 1.16 C ATOM 1135 CD LYS A 72 -5.501 -6.268 11.563 1.00 1.93 C ATOM 1136 CE LYS A 72 -5.854 -6.878 10.201 1.00 2.37 C ATOM 1137 NZ LYS A 72 -4.699 -7.525 9.542 1.00 4.03 N ATOM 0 H LYS A 72 -1.937 -3.672 10.151 1.00 0.63 H new ATOM 0 HA LYS A 72 -4.495 -4.070 9.027 1.00 0.71 H new ATOM 0 HB2 LYS A 72 -3.338 -4.993 11.174 1.00 0.81 H new ATOM 0 HB3 LYS A 72 -3.764 -3.468 11.926 1.00 0.81 H new ATOM 0 HG2 LYS A 72 -5.772 -4.324 12.451 1.00 1.16 H new ATOM 0 HG3 LYS A 72 -6.164 -4.389 10.744 1.00 1.16 H new ATOM 0 HD2 LYS A 72 -4.536 -6.650 11.896 1.00 1.93 H new ATOM 0 HD3 LYS A 72 -6.239 -6.576 12.304 1.00 1.93 H new ATOM 0 HE2 LYS A 72 -6.649 -7.612 10.333 1.00 2.37 H new ATOM 0 HE3 LYS A 72 -6.247 -6.097 9.550 1.00 2.37 H new ATOM 0 HZ1 LYS A 72 -4.997 -7.919 8.627 1.00 4.03 H new ATOM 0 HZ2 LYS A 72 -3.948 -6.822 9.388 1.00 4.03 H new ATOM 0 HZ3 LYS A 72 -4.338 -8.290 10.147 1.00 4.03 H new ATOM 1151 N THR A 73 -4.009 -1.058 10.284 1.00 0.61 N ATOM 1152 CA THR A 73 -4.600 0.279 10.298 1.00 0.58 C ATOM 1153 C THR A 73 -4.414 0.990 8.946 1.00 0.59 C ATOM 1154 O THR A 73 -4.903 2.100 8.756 1.00 0.66 O ATOM 1155 CB THR A 73 -4.121 1.061 11.539 1.00 0.59 C ATOM 1156 OG1 THR A 73 -5.120 1.972 11.945 1.00 1.24 O ATOM 1157 CG2 THR A 73 -2.811 1.826 11.380 1.00 1.07 C ATOM 0 H THR A 73 -3.057 -1.101 10.646 1.00 0.61 H new ATOM 0 HA THR A 73 -5.682 0.209 10.407 1.00 0.58 H new ATOM 0 HB THR A 73 -3.929 0.291 12.286 1.00 0.59 H new ATOM 0 HG1 THR A 73 -4.812 2.465 12.734 1.00 1.24 H new ATOM 0 HG21 THR A 73 -2.573 2.337 12.313 1.00 1.07 H new ATOM 0 HG22 THR A 73 -2.010 1.129 11.133 1.00 1.07 H new ATOM 0 HG23 THR A 73 -2.913 2.559 10.580 1.00 1.07 H new ATOM 1165 N PHE A 74 -3.717 0.361 7.993 1.00 0.63 N ATOM 1166 CA PHE A 74 -3.371 0.964 6.709 1.00 0.66 C ATOM 1167 C PHE A 74 -4.235 0.415 5.587 1.00 0.59 C ATOM 1168 O PHE A 74 -4.446 1.101 4.595 1.00 0.59 O ATOM 1169 CB PHE A 74 -1.932 0.617 6.354 1.00 0.77 C ATOM 1170 CG PHE A 74 -0.828 1.306 7.089 1.00 0.77 C ATOM 1171 CD1 PHE A 74 -0.985 1.819 8.383 1.00 1.75 C ATOM 1172 CD2 PHE A 74 0.421 1.334 6.468 1.00 2.26 C ATOM 1173 CE1 PHE A 74 0.119 2.319 9.081 1.00 1.70 C ATOM 1174 CE2 PHE A 74 1.516 1.880 7.133 1.00 2.44 C ATOM 1175 CZ PHE A 74 1.368 2.342 8.449 1.00 1.11 C ATOM 0 H PHE A 74 -3.375 -0.594 8.097 1.00 0.63 H new ATOM 0 HA PHE A 74 -3.521 2.039 6.808 1.00 0.66 H new ATOM 0 HB2 PHE A 74 -1.805 -0.456 6.497 1.00 0.77 H new ATOM 0 HB3 PHE A 74 -1.796 0.815 5.291 1.00 0.77 H new ATOM 0 HD1 PHE A 74 -1.962 1.828 8.843 1.00 1.75 H new ATOM 0 HD2 PHE A 74 0.539 0.933 5.472 1.00 2.26 H new ATOM 0 HE1 PHE A 74 0.010 2.682 10.092 1.00 1.70 H new ATOM 0 HE2 PHE A 74 2.474 1.947 6.638 1.00 2.44 H new ATOM 0 HZ PHE A 74 2.228 2.720 8.981 1.00 1.11 H new ATOM 1185 N ILE A 75 -4.698 -0.831 5.683 1.00 0.62 N ATOM 1186 CA ILE A 75 -5.590 -1.392 4.687 1.00 0.58 C ATOM 1187 C ILE A 75 -6.800 -0.469 4.563 1.00 0.59 C ATOM 1188 O ILE A 75 -7.466 -0.167 5.550 1.00 0.67 O ATOM 1189 CB ILE A 75 -5.912 -2.858 5.058 1.00 0.60 C ATOM 1190 CG1 ILE A 75 -5.459 -3.774 3.917 1.00 0.80 C ATOM 1191 CG2 ILE A 75 -7.387 -3.134 5.380 1.00 0.72 C ATOM 1192 CD1 ILE A 75 -5.172 -5.187 4.430 1.00 1.07 C ATOM 0 H ILE A 75 -4.465 -1.467 6.445 1.00 0.62 H new ATOM 0 HA ILE A 75 -5.138 -1.443 3.696 1.00 0.58 H new ATOM 0 HB ILE A 75 -5.368 -3.061 5.981 1.00 0.60 H new ATOM 0 HG12 ILE A 75 -6.231 -3.812 3.148 1.00 0.80 H new ATOM 0 HG13 ILE A 75 -4.564 -3.364 3.450 1.00 0.80 H new ATOM 0 HG21 ILE A 75 -7.514 -4.188 5.628 1.00 0.72 H new ATOM 0 HG22 ILE A 75 -7.695 -2.522 6.228 1.00 0.72 H new ATOM 0 HG23 ILE A 75 -8.001 -2.889 4.513 1.00 0.72 H new ATOM 0 HD11 ILE A 75 -4.852 -5.817 3.600 1.00 1.07 H new ATOM 0 HD12 ILE A 75 -4.383 -5.148 5.181 1.00 1.07 H new ATOM 0 HD13 ILE A 75 -6.076 -5.603 4.874 1.00 1.07 H new ATOM 1204 N ILE A 76 -7.064 0.010 3.350 1.00 0.55 N ATOM 1205 CA ILE A 76 -8.229 0.830 3.065 1.00 0.57 C ATOM 1206 C ILE A 76 -9.228 0.078 2.196 1.00 0.54 C ATOM 1207 O ILE A 76 -10.321 0.589 1.946 1.00 0.66 O ATOM 1208 CB ILE A 76 -7.809 2.165 2.435 1.00 0.57 C ATOM 1209 CG1 ILE A 76 -7.133 1.994 1.062 1.00 0.46 C ATOM 1210 CG2 ILE A 76 -6.890 2.909 3.392 1.00 0.71 C ATOM 1211 CD1 ILE A 76 -8.177 2.099 -0.040 1.00 0.64 C ATOM 0 H ILE A 76 -6.472 -0.162 2.538 1.00 0.55 H new ATOM 0 HA ILE A 76 -8.732 1.056 4.006 1.00 0.57 H new ATOM 0 HB ILE A 76 -8.716 2.744 2.261 1.00 0.57 H new ATOM 0 HG12 ILE A 76 -6.368 2.758 0.925 1.00 0.46 H new ATOM 0 HG13 ILE A 76 -6.632 1.027 1.010 1.00 0.46 H new ATOM 0 HG21 ILE A 76 -6.591 3.857 2.946 1.00 0.71 H new ATOM 0 HG22 ILE A 76 -7.416 3.098 4.328 1.00 0.71 H new ATOM 0 HG23 ILE A 76 -6.004 2.305 3.589 1.00 0.71 H new ATOM 0 HD11 ILE A 76 -7.695 1.978 -1.010 1.00 0.64 H new ATOM 0 HD12 ILE A 76 -8.926 1.319 0.093 1.00 0.64 H new ATOM 0 HD13 ILE A 76 -8.658 3.076 0.006 1.00 0.64 H new ATOM 1223 N GLY A 77 -8.868 -1.113 1.720 1.00 0.50 N ATOM 1224 CA GLY A 77 -9.757 -1.911 0.909 1.00 0.52 C ATOM 1225 C GLY A 77 -9.024 -3.140 0.402 1.00 0.41 C ATOM 1226 O GLY A 77 -7.940 -3.473 0.883 1.00 0.42 O ATOM 0 H GLY A 77 -7.957 -1.540 1.889 1.00 0.50 H new ATOM 0 HA2 GLY A 77 -10.627 -2.210 1.493 1.00 0.52 H new ATOM 0 HA3 GLY A 77 -10.124 -1.322 0.068 1.00 0.52 H new ATOM 1230 N GLU A 78 -9.606 -3.814 -0.584 1.00 0.42 N ATOM 1231 CA GLU A 78 -8.963 -4.934 -1.249 1.00 0.41 C ATOM 1232 C GLU A 78 -9.159 -4.743 -2.747 1.00 0.45 C ATOM 1233 O GLU A 78 -9.953 -3.895 -3.163 1.00 0.58 O ATOM 1234 CB GLU A 78 -9.539 -6.256 -0.715 1.00 0.46 C ATOM 1235 CG GLU A 78 -8.664 -7.465 -1.042 1.00 2.04 C ATOM 1236 CD GLU A 78 -8.941 -8.659 -0.121 1.00 2.13 C ATOM 1237 OE1 GLU A 78 -8.472 -8.616 1.042 1.00 2.92 O ATOM 1238 OE2 GLU A 78 -9.614 -9.605 -0.588 1.00 2.60 O ATOM 0 H GLU A 78 -10.536 -3.597 -0.942 1.00 0.42 H new ATOM 0 HA GLU A 78 -7.893 -4.976 -1.047 1.00 0.41 H new ATOM 0 HB2 GLU A 78 -9.659 -6.183 0.366 1.00 0.46 H new ATOM 0 HB3 GLU A 78 -10.533 -6.409 -1.136 1.00 0.46 H new ATOM 0 HG2 GLU A 78 -8.833 -7.762 -2.077 1.00 2.04 H new ATOM 0 HG3 GLU A 78 -7.615 -7.183 -0.959 1.00 2.04 H new ATOM 1245 N LEU A 79 -8.423 -5.492 -3.564 1.00 0.57 N ATOM 1246 CA LEU A 79 -8.592 -5.422 -5.000 1.00 0.68 C ATOM 1247 C LEU A 79 -9.957 -5.962 -5.396 1.00 0.58 C ATOM 1248 O LEU A 79 -10.565 -6.718 -4.643 1.00 0.87 O ATOM 1249 CB LEU A 79 -7.485 -6.234 -5.686 1.00 1.13 C ATOM 1250 CG LEU A 79 -6.187 -5.462 -5.921 1.00 0.61 C ATOM 1251 CD1 LEU A 79 -6.482 -4.085 -6.497 1.00 1.64 C ATOM 1252 CD2 LEU A 79 -5.322 -5.321 -4.670 1.00 1.81 C ATOM 0 H LEU A 79 -7.709 -6.150 -3.251 1.00 0.57 H new ATOM 0 HA LEU A 79 -8.525 -4.381 -5.317 1.00 0.68 H new ATOM 0 HB2 LEU A 79 -7.266 -7.112 -5.078 1.00 1.13 H new ATOM 0 HB3 LEU A 79 -7.857 -6.595 -6.645 1.00 1.13 H new ATOM 0 HG LEU A 79 -5.614 -6.054 -6.635 1.00 0.61 H new ATOM 0 HD11 LEU A 79 -5.546 -3.550 -6.658 1.00 1.64 H new ATOM 0 HD12 LEU A 79 -7.006 -4.193 -7.447 1.00 1.64 H new ATOM 0 HD13 LEU A 79 -7.105 -3.525 -5.800 1.00 1.64 H new ATOM 0 HD21 LEU A 79 -4.418 -4.762 -4.914 1.00 1.81 H new ATOM 0 HD22 LEU A 79 -5.881 -4.790 -3.899 1.00 1.81 H new ATOM 0 HD23 LEU A 79 -5.049 -6.310 -4.303 1.00 1.81 H new ATOM 1264 N HIS A 80 -10.423 -5.587 -6.589 1.00 0.48 N ATOM 1265 CA HIS A 80 -11.718 -6.005 -7.103 1.00 0.70 C ATOM 1266 C HIS A 80 -11.821 -7.529 -7.131 1.00 1.01 C ATOM 1267 O HIS A 80 -10.816 -8.229 -7.241 1.00 1.11 O ATOM 1268 CB HIS A 80 -11.945 -5.446 -8.517 1.00 0.74 C ATOM 1269 CG HIS A 80 -13.169 -4.583 -8.648 1.00 0.91 C ATOM 1270 ND1 HIS A 80 -14.201 -4.747 -9.549 1.00 1.41 N ATOM 1271 CD2 HIS A 80 -13.422 -3.452 -7.927 1.00 1.13 C ATOM 1272 CE1 HIS A 80 -15.068 -3.738 -9.345 1.00 1.48 C ATOM 1273 NE2 HIS A 80 -14.638 -2.927 -8.368 1.00 1.27 N ATOM 0 H HIS A 80 -9.905 -4.981 -7.225 1.00 0.48 H new ATOM 0 HA HIS A 80 -12.486 -5.611 -6.438 1.00 0.70 H new ATOM 0 HB2 HIS A 80 -11.071 -4.865 -8.811 1.00 0.74 H new ATOM 0 HB3 HIS A 80 -12.024 -6.278 -9.216 1.00 0.74 H new ATOM 0 HD2 HIS A 80 -12.793 -3.037 -7.153 1.00 1.13 H new ATOM 0 HE1 HIS A 80 -15.987 -3.600 -9.895 1.00 1.48 H new ATOM 0 HE2 HIS A 80 -15.106 -2.092 -8.017 1.00 1.27 H new