USER MOD reduce.3.24.130724 H: found=0, std=0, add=590, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 585 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 23 TYR OH : rot 50:sc= -2.72 USER MOD Set 1.2: A 45 TYR OH : rot 24:sc= 0.793 USER MOD Set 1.3: A 73 HIS : no HE2:sc= -2.98! C(o=-4.9!,f=-9.6!) USER MOD Set 2.1: A 56 TYR OH : rot -30:sc= 0.795 USER MOD Set 2.2: A 67 SER OG : rot -92:sc= 0.797 USER MOD Set 2.3: A 71 THR OG1 : rot 143:sc= 1.08 USER MOD Set 2.4: A 74 LYS NZ :NH3+ -144:sc= -0.556 (180deg=-2.14!) USER MOD Set 3.1: A 40 HIS : no HD1:sc= -0.181 K(o=-0.19,f=-1.5) USER MOD Set 3.2: A 94 LYS NZ :NH3+ -171:sc= -0.0122 (180deg=0.0108) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.294 USER MOD Single : A 26 LYS NZ :NH3+ 152:sc= -0.567 (180deg=-1.09) USER MOD Single : A 27 SER OG : rot 180:sc=0.000126 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 139:sc= 0.628 (180deg=0.0242) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.519 K(o=-0.52,f=-4.7!) USER MOD Single : A 46 LYS NZ :NH3+ 138:sc= 0.00893 (180deg=-0.587) USER MOD Single : A 50 ASN : amide:sc= -0.0691 X(o=-0.069,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 HIS : no HD1:sc= -0.0787 X(o=-0.079,f=-0.21) USER MOD Single : A 84 TYR OH : rot 180:sc= -1.11 USER MOD Single : A 86 LYS NZ :NH3+ -117:sc= -0.899 (180deg=-4.02!) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HIS : no HD1:sc= -1.75 K(o=-1.7,f=-0.43) USER MOD Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 22 1.249 -5.929 4.477 1.00 0.68 N ATOM 2 CA PRO A 22 2.576 -6.542 4.548 1.00 0.81 C ATOM 3 C PRO A 22 3.533 -5.743 5.427 1.00 0.62 C ATOM 4 O PRO A 22 4.554 -6.258 5.882 1.00 0.76 O ATOM 5 CB PRO A 22 3.067 -6.527 3.092 1.00 0.95 C ATOM 6 CG PRO A 22 1.873 -6.181 2.275 1.00 0.89 C ATOM 7 CD PRO A 22 1.001 -5.347 3.159 1.00 0.64 C ATOM 0 HA PRO A 22 2.534 -7.539 4.987 1.00 0.81 H new ATOM 0 HB2 PRO A 22 3.863 -5.795 2.954 1.00 0.95 H new ATOM 0 HB3 PRO A 22 3.472 -7.497 2.804 1.00 0.95 H new ATOM 0 HG2 PRO A 22 2.159 -5.632 1.378 1.00 0.89 H new ATOM 0 HG3 PRO A 22 1.351 -7.079 1.946 1.00 0.89 H new ATOM 0 HD2 PRO A 22 1.274 -4.292 3.122 1.00 0.64 H new ATOM 0 HD3 PRO A 22 -0.049 -5.415 2.875 1.00 0.64 H new ATOM 15 N TYR A 23 3.188 -4.482 5.667 1.00 0.49 N ATOM 16 CA TYR A 23 4.001 -3.606 6.497 1.00 0.51 C ATOM 17 C TYR A 23 3.222 -3.190 7.738 1.00 0.77 C ATOM 18 O TYR A 23 2.006 -3.004 7.679 1.00 1.47 O ATOM 19 CB TYR A 23 4.438 -2.383 5.691 1.00 0.50 C ATOM 20 CG TYR A 23 5.148 -2.763 4.412 1.00 0.32 C ATOM 21 CD1 TYR A 23 6.108 -3.767 4.411 1.00 0.40 C ATOM 22 CD2 TYR A 23 4.850 -2.134 3.210 1.00 0.42 C ATOM 23 CE1 TYR A 23 6.753 -4.132 3.248 1.00 0.38 C ATOM 24 CE2 TYR A 23 5.491 -2.498 2.040 1.00 0.49 C ATOM 25 CZ TYR A 23 6.441 -3.497 2.064 1.00 0.32 C ATOM 26 OH TYR A 23 7.081 -3.864 0.902 1.00 0.58 O ATOM 0 H TYR A 23 2.345 -4.044 5.295 1.00 0.49 H new ATOM 0 HA TYR A 23 4.894 -4.142 6.819 1.00 0.51 H new ATOM 0 HB2 TYR A 23 3.564 -1.777 5.453 1.00 0.50 H new ATOM 0 HB3 TYR A 23 5.098 -1.766 6.301 1.00 0.50 H new ATOM 0 HD1 TYR A 23 6.353 -4.269 5.335 1.00 0.40 H new ATOM 0 HD2 TYR A 23 4.108 -1.350 3.189 1.00 0.42 H new ATOM 0 HE1 TYR A 23 7.500 -4.912 3.264 1.00 0.38 H new ATOM 0 HE2 TYR A 23 5.249 -2.002 1.112 1.00 0.49 H new ATOM 0 HH TYR A 23 7.043 -4.838 0.801 1.00 0.58 H new ATOM 36 N LYS A 24 3.910 -3.073 8.869 1.00 0.58 N ATOM 37 CA LYS A 24 3.247 -2.712 10.115 1.00 0.74 C ATOM 38 C LYS A 24 3.774 -1.405 10.696 1.00 0.46 C ATOM 39 O LYS A 24 2.997 -0.588 11.190 1.00 0.48 O ATOM 40 CB LYS A 24 3.405 -3.843 11.135 1.00 1.13 C ATOM 41 CG LYS A 24 2.087 -4.387 11.668 1.00 1.69 C ATOM 42 CD LYS A 24 1.054 -4.577 10.563 1.00 2.10 C ATOM 43 CE LYS A 24 -0.079 -3.570 10.685 1.00 2.94 C ATOM 44 NZ LYS A 24 -1.414 -4.212 10.523 1.00 3.49 N ATOM 0 H LYS A 24 4.916 -3.221 8.948 1.00 0.58 H new ATOM 0 HA LYS A 24 2.191 -2.561 9.891 1.00 0.74 H new ATOM 0 HB2 LYS A 24 3.963 -4.658 10.674 1.00 1.13 H new ATOM 0 HB3 LYS A 24 4.002 -3.482 11.972 1.00 1.13 H new ATOM 0 HG2 LYS A 24 2.264 -5.341 12.166 1.00 1.69 H new ATOM 0 HG3 LYS A 24 1.691 -3.704 12.420 1.00 1.69 H new ATOM 0 HD2 LYS A 24 1.535 -4.470 9.591 1.00 2.10 H new ATOM 0 HD3 LYS A 24 0.651 -5.589 10.610 1.00 2.10 H new ATOM 0 HE2 LYS A 24 -0.027 -3.081 11.658 1.00 2.94 H new ATOM 0 HE3 LYS A 24 0.044 -2.793 9.931 1.00 2.94 H new ATOM 0 HZ1 LYS A 24 -2.159 -3.492 10.613 1.00 3.49 H new ATOM 0 HZ2 LYS A 24 -1.474 -4.657 9.585 1.00 3.49 H new ATOM 0 HZ3 LYS A 24 -1.542 -4.936 11.258 1.00 3.49 H new ATOM 58 N THR A 25 5.087 -1.201 10.648 1.00 0.51 N ATOM 59 CA THR A 25 5.678 0.020 11.182 1.00 0.54 C ATOM 60 C THR A 25 6.532 0.724 10.130 1.00 0.71 C ATOM 61 O THR A 25 6.237 1.849 9.726 1.00 1.50 O ATOM 62 CB THR A 25 6.519 -0.306 12.416 1.00 0.71 C ATOM 63 OG1 THR A 25 7.678 -1.037 12.055 1.00 0.98 O ATOM 64 CG2 THR A 25 5.768 -1.118 13.450 1.00 0.57 C ATOM 0 H THR A 25 5.756 -1.859 10.249 1.00 0.51 H new ATOM 0 HA THR A 25 4.871 0.696 11.466 1.00 0.54 H new ATOM 0 HB THR A 25 6.781 0.658 12.852 1.00 0.71 H new ATOM 0 HG1 THR A 25 8.204 -1.234 12.858 1.00 0.98 H new ATOM 0 HG21 THR A 25 6.420 -1.316 14.301 1.00 0.57 H new ATOM 0 HG22 THR A 25 4.893 -0.561 13.785 1.00 0.57 H new ATOM 0 HG23 THR A 25 5.449 -2.063 13.009 1.00 0.57 H new ATOM 72 N LYS A 26 7.596 0.053 9.697 1.00 0.34 N ATOM 73 CA LYS A 26 8.508 0.602 8.697 1.00 0.34 C ATOM 74 C LYS A 26 9.635 -0.384 8.407 1.00 0.39 C ATOM 75 O LYS A 26 9.907 -0.711 7.253 1.00 0.42 O ATOM 76 CB LYS A 26 9.090 1.934 9.174 1.00 0.42 C ATOM 77 CG LYS A 26 8.990 3.040 8.148 1.00 0.66 C ATOM 78 CD LYS A 26 9.545 4.346 8.690 1.00 0.83 C ATOM 79 CE LYS A 26 8.613 4.957 9.723 1.00 0.99 C ATOM 80 NZ LYS A 26 9.142 6.240 10.259 1.00 1.34 N ATOM 0 H LYS A 26 7.849 -0.879 10.026 1.00 0.34 H new ATOM 0 HA LYS A 26 7.945 0.775 7.780 1.00 0.34 H new ATOM 0 HB2 LYS A 26 8.571 2.243 10.081 1.00 0.42 H new ATOM 0 HB3 LYS A 26 10.137 1.789 9.439 1.00 0.42 H new ATOM 0 HG2 LYS A 26 9.536 2.755 7.249 1.00 0.66 H new ATOM 0 HG3 LYS A 26 7.948 3.177 7.858 1.00 0.66 H new ATOM 0 HD2 LYS A 26 10.523 4.170 9.139 1.00 0.83 H new ATOM 0 HD3 LYS A 26 9.693 5.049 7.870 1.00 0.83 H new ATOM 0 HE2 LYS A 26 7.635 5.127 9.273 1.00 0.99 H new ATOM 0 HE3 LYS A 26 8.469 4.253 10.543 1.00 0.99 H new ATOM 0 HZ1 LYS A 26 8.350 6.844 10.559 1.00 1.34 H new ATOM 0 HZ2 LYS A 26 9.759 6.048 11.074 1.00 1.34 H new ATOM 0 HZ3 LYS A 26 9.687 6.727 9.519 1.00 1.34 H new ATOM 94 N SER A 27 10.283 -0.864 9.466 1.00 0.45 N ATOM 95 CA SER A 27 11.374 -1.823 9.320 1.00 0.54 C ATOM 96 C SER A 27 10.913 -3.047 8.534 1.00 0.50 C ATOM 97 O SER A 27 11.722 -3.757 7.939 1.00 0.52 O ATOM 98 CB SER A 27 11.894 -2.248 10.694 1.00 0.66 C ATOM 99 OG SER A 27 12.136 -1.121 11.519 1.00 1.66 O ATOM 0 H SER A 27 10.073 -0.606 10.430 1.00 0.45 H new ATOM 0 HA SER A 27 12.182 -1.341 8.770 1.00 0.54 H new ATOM 0 HB2 SER A 27 11.168 -2.905 11.174 1.00 0.66 H new ATOM 0 HB3 SER A 27 12.814 -2.821 10.577 1.00 0.66 H new ATOM 0 HG SER A 27 12.466 -1.420 12.392 1.00 1.66 H new ATOM 105 N ASP A 28 9.601 -3.281 8.530 1.00 0.49 N ATOM 106 CA ASP A 28 9.024 -4.409 7.810 1.00 0.49 C ATOM 107 C ASP A 28 9.129 -4.215 6.300 1.00 0.48 C ATOM 108 O ASP A 28 8.868 -5.139 5.531 1.00 0.66 O ATOM 109 CB ASP A 28 7.561 -4.595 8.214 1.00 0.50 C ATOM 110 CG ASP A 28 7.412 -5.330 9.532 1.00 1.20 C ATOM 111 OD1 ASP A 28 8.380 -5.333 10.322 1.00 1.87 O ATOM 112 OD2 ASP A 28 6.328 -5.902 9.773 1.00 1.58 O ATOM 0 H ASP A 28 8.919 -2.701 9.019 1.00 0.49 H new ATOM 0 HA ASP A 28 9.588 -5.303 8.075 1.00 0.49 H new ATOM 0 HB2 ASP A 28 7.081 -3.619 8.290 1.00 0.50 H new ATOM 0 HB3 ASP A 28 7.039 -5.147 7.433 1.00 0.50 H new ATOM 117 N LEU A 29 9.515 -3.012 5.876 1.00 0.42 N ATOM 118 CA LEU A 29 9.652 -2.714 4.459 1.00 0.42 C ATOM 119 C LEU A 29 10.695 -3.615 3.809 1.00 0.51 C ATOM 120 O LEU A 29 11.478 -4.269 4.497 1.00 0.59 O ATOM 121 CB LEU A 29 10.034 -1.249 4.256 1.00 0.40 C ATOM 122 CG LEU A 29 8.916 -0.245 4.537 1.00 0.30 C ATOM 123 CD1 LEU A 29 9.415 1.172 4.328 1.00 0.24 C ATOM 124 CD2 LEU A 29 7.708 -0.524 3.656 1.00 0.34 C ATOM 0 H LEU A 29 9.737 -2.233 6.495 1.00 0.42 H new ATOM 0 HA LEU A 29 8.689 -2.901 3.984 1.00 0.42 H new ATOM 0 HB2 LEU A 29 10.881 -1.017 4.902 1.00 0.40 H new ATOM 0 HB3 LEU A 29 10.371 -1.116 3.228 1.00 0.40 H new ATOM 0 HG LEU A 29 8.609 -0.354 5.577 1.00 0.30 H new ATOM 0 HD11 LEU A 29 8.608 1.876 4.532 1.00 0.24 H new ATOM 0 HD12 LEU A 29 10.247 1.368 5.004 1.00 0.24 H new ATOM 0 HD13 LEU A 29 9.749 1.292 3.297 1.00 0.24 H new ATOM 0 HD21 LEU A 29 6.924 0.202 3.872 1.00 0.34 H new ATOM 0 HD22 LEU A 29 7.996 -0.445 2.608 1.00 0.34 H new ATOM 0 HD23 LEU A 29 7.336 -1.529 3.856 1.00 0.34 H new ATOM 136 N PRO A 30 10.714 -3.666 2.469 1.00 0.50 N ATOM 137 CA PRO A 30 11.658 -4.496 1.719 1.00 0.55 C ATOM 138 C PRO A 30 13.101 -4.052 1.904 1.00 0.57 C ATOM 139 O PRO A 30 13.411 -2.864 1.845 1.00 0.98 O ATOM 140 CB PRO A 30 11.225 -4.308 0.258 1.00 0.53 C ATOM 141 CG PRO A 30 9.852 -3.752 0.323 1.00 0.58 C ATOM 142 CD PRO A 30 9.813 -2.929 1.573 1.00 0.48 C ATOM 0 HA PRO A 30 11.635 -5.533 2.054 1.00 0.55 H new ATOM 0 HB2 PRO A 30 11.899 -3.631 -0.267 1.00 0.53 H new ATOM 0 HB3 PRO A 30 11.240 -5.255 -0.281 1.00 0.53 H new ATOM 0 HG2 PRO A 30 9.633 -3.144 -0.554 1.00 0.58 H new ATOM 0 HG3 PRO A 30 9.107 -4.547 0.353 1.00 0.58 H new ATOM 0 HD2 PRO A 30 10.159 -1.910 1.399 1.00 0.48 H new ATOM 0 HD3 PRO A 30 8.805 -2.858 1.981 1.00 0.48 H new ATOM 150 N GLU A 31 13.985 -5.020 2.122 1.00 0.57 N ATOM 151 CA GLU A 31 15.401 -4.728 2.308 1.00 0.53 C ATOM 152 C GLU A 31 15.896 -3.796 1.203 1.00 0.32 C ATOM 153 O GLU A 31 16.510 -2.770 1.480 1.00 0.55 O ATOM 154 CB GLU A 31 16.219 -6.022 2.324 1.00 0.67 C ATOM 155 CG GLU A 31 16.058 -6.867 1.071 1.00 1.21 C ATOM 156 CD GLU A 31 16.173 -8.352 1.355 1.00 2.01 C ATOM 157 OE1 GLU A 31 17.267 -8.795 1.764 1.00 2.85 O ATOM 158 OE2 GLU A 31 15.168 -9.071 1.169 1.00 2.34 O ATOM 0 H GLU A 31 13.747 -6.010 2.174 1.00 0.57 H new ATOM 0 HA GLU A 31 15.530 -4.230 3.269 1.00 0.53 H new ATOM 0 HB2 GLU A 31 17.273 -5.773 2.450 1.00 0.67 H new ATOM 0 HB3 GLU A 31 15.926 -6.615 3.191 1.00 0.67 H new ATOM 0 HG2 GLU A 31 15.088 -6.661 0.619 1.00 1.21 H new ATOM 0 HG3 GLU A 31 16.816 -6.580 0.343 1.00 1.21 H new ATOM 165 N SER A 32 15.595 -4.146 -0.044 1.00 0.22 N ATOM 166 CA SER A 32 15.988 -3.325 -1.183 1.00 0.47 C ATOM 167 C SER A 32 15.394 -1.923 -1.074 1.00 0.72 C ATOM 168 O SER A 32 15.853 -0.990 -1.732 1.00 1.38 O ATOM 169 CB SER A 32 15.536 -3.974 -2.487 1.00 0.58 C ATOM 170 OG SER A 32 14.173 -4.361 -2.420 1.00 1.23 O ATOM 0 H SER A 32 15.081 -4.992 -0.291 1.00 0.22 H new ATOM 0 HA SER A 32 17.075 -3.245 -1.180 1.00 0.47 H new ATOM 0 HB2 SER A 32 15.679 -3.277 -3.312 1.00 0.58 H new ATOM 0 HB3 SER A 32 16.155 -4.846 -2.696 1.00 0.58 H new ATOM 0 HG SER A 32 13.908 -4.773 -3.269 1.00 1.23 H new ATOM 176 N VAL A 33 14.384 -1.780 -0.221 1.00 0.25 N ATOM 177 CA VAL A 33 13.742 -0.494 -0.002 1.00 0.32 C ATOM 178 C VAL A 33 14.414 0.222 1.168 1.00 0.34 C ATOM 179 O VAL A 33 14.848 1.366 1.049 1.00 0.45 O ATOM 180 CB VAL A 33 12.231 -0.653 0.280 1.00 0.36 C ATOM 181 CG1 VAL A 33 11.595 0.689 0.609 1.00 0.38 C ATOM 182 CG2 VAL A 33 11.531 -1.294 -0.908 1.00 0.48 C ATOM 0 H VAL A 33 13.993 -2.544 0.330 1.00 0.25 H new ATOM 0 HA VAL A 33 13.852 0.097 -0.911 1.00 0.32 H new ATOM 0 HB VAL A 33 12.116 -1.306 1.145 1.00 0.36 H new ATOM 0 HG11 VAL A 33 10.532 0.550 0.803 1.00 0.38 H new ATOM 0 HG12 VAL A 33 12.073 1.111 1.493 1.00 0.38 H new ATOM 0 HG13 VAL A 33 11.724 1.369 -0.233 1.00 0.38 H new ATOM 0 HG21 VAL A 33 10.468 -1.398 -0.691 1.00 0.48 H new ATOM 0 HG22 VAL A 33 11.662 -0.666 -1.789 1.00 0.48 H new ATOM 0 HG23 VAL A 33 11.961 -2.278 -1.096 1.00 0.48 H new ATOM 192 N LYS A 34 14.487 -0.465 2.301 1.00 0.34 N ATOM 193 CA LYS A 34 15.103 0.094 3.499 1.00 0.41 C ATOM 194 C LYS A 34 16.600 0.346 3.279 1.00 0.40 C ATOM 195 O LYS A 34 17.181 1.251 3.881 1.00 0.42 O ATOM 196 CB LYS A 34 14.924 -0.872 4.674 1.00 0.42 C ATOM 197 CG LYS A 34 13.481 -1.265 4.930 1.00 0.44 C ATOM 198 CD LYS A 34 13.383 -2.416 5.922 1.00 0.59 C ATOM 199 CE LYS A 34 14.134 -3.647 5.433 1.00 0.66 C ATOM 200 NZ LYS A 34 14.040 -4.779 6.398 1.00 1.25 N ATOM 0 H LYS A 34 14.127 -1.412 2.416 1.00 0.34 H new ATOM 0 HA LYS A 34 14.615 1.043 3.720 1.00 0.41 H new ATOM 0 HB2 LYS A 34 15.508 -1.773 4.484 1.00 0.42 H new ATOM 0 HB3 LYS A 34 15.331 -0.413 5.575 1.00 0.42 H new ATOM 0 HG2 LYS A 34 12.931 -0.405 5.313 1.00 0.44 H new ATOM 0 HG3 LYS A 34 13.009 -1.552 3.990 1.00 0.44 H new ATOM 0 HD2 LYS A 34 13.787 -2.102 6.885 1.00 0.59 H new ATOM 0 HD3 LYS A 34 12.335 -2.669 6.083 1.00 0.59 H new ATOM 0 HE2 LYS A 34 13.731 -3.958 4.469 1.00 0.66 H new ATOM 0 HE3 LYS A 34 15.182 -3.393 5.274 1.00 0.66 H new ATOM 0 HZ1 LYS A 34 13.898 -5.668 5.877 1.00 1.25 H new ATOM 0 HZ2 LYS A 34 14.919 -4.838 6.951 1.00 1.25 H new ATOM 0 HZ3 LYS A 34 13.237 -4.622 7.040 1.00 1.25 H new ATOM 214 N HIS A 35 17.219 -0.471 2.418 1.00 0.40 N ATOM 215 CA HIS A 35 18.651 -0.350 2.119 1.00 0.41 C ATOM 216 C HIS A 35 18.920 0.730 1.074 1.00 0.40 C ATOM 217 O HIS A 35 19.953 0.717 0.405 1.00 0.41 O ATOM 218 CB HIS A 35 19.205 -1.690 1.628 1.00 0.44 C ATOM 219 CG HIS A 35 20.220 -2.295 2.546 1.00 0.61 C ATOM 220 ND1 HIS A 35 21.552 -2.425 2.217 1.00 1.14 N ATOM 221 CD2 HIS A 35 20.090 -2.819 3.789 1.00 1.10 C ATOM 222 CE1 HIS A 35 22.199 -3.000 3.215 1.00 1.14 C ATOM 223 NE2 HIS A 35 21.334 -3.248 4.183 1.00 1.04 N ATOM 0 H HIS A 35 16.749 -1.224 1.915 1.00 0.40 H new ATOM 0 HA HIS A 35 19.155 -0.062 3.042 1.00 0.41 H new ATOM 0 HB2 HIS A 35 18.379 -2.390 1.502 1.00 0.44 H new ATOM 0 HB3 HIS A 35 19.655 -1.549 0.646 1.00 0.44 H new ATOM 0 HD2 HIS A 35 19.178 -2.887 4.363 1.00 1.10 H new ATOM 0 HE1 HIS A 35 23.254 -3.228 3.236 1.00 1.14 H new ATOM 0 HE2 HIS A 35 21.554 -3.687 5.077 1.00 1.04 H new ATOM 231 N VAL A 36 17.985 1.653 0.936 1.00 0.40 N ATOM 232 CA VAL A 36 18.101 2.737 -0.026 1.00 0.42 C ATOM 233 C VAL A 36 17.347 3.956 0.477 1.00 0.41 C ATOM 234 O VAL A 36 17.790 5.091 0.301 1.00 0.54 O ATOM 235 CB VAL A 36 17.546 2.312 -1.397 1.00 0.45 C ATOM 236 CG1 VAL A 36 18.498 1.346 -2.083 1.00 0.62 C ATOM 237 CG2 VAL A 36 16.173 1.679 -1.238 1.00 0.49 C ATOM 0 H VAL A 36 17.126 1.673 1.485 1.00 0.40 H new ATOM 0 HA VAL A 36 19.156 2.984 -0.141 1.00 0.42 H new ATOM 0 HB VAL A 36 17.450 3.201 -2.020 1.00 0.45 H new ATOM 0 HG11 VAL A 36 18.088 1.057 -3.051 1.00 0.62 H new ATOM 0 HG12 VAL A 36 19.464 1.829 -2.228 1.00 0.62 H new ATOM 0 HG13 VAL A 36 18.625 0.458 -1.463 1.00 0.62 H new ATOM 0 HG21 VAL A 36 15.793 1.383 -2.216 1.00 0.49 H new ATOM 0 HG22 VAL A 36 16.249 0.800 -0.598 1.00 0.49 H new ATOM 0 HG23 VAL A 36 15.491 2.399 -0.786 1.00 0.49 H new ATOM 247 N LEU A 37 16.206 3.714 1.121 1.00 0.29 N ATOM 248 CA LEU A 37 15.407 4.791 1.662 1.00 0.27 C ATOM 249 C LEU A 37 15.995 5.291 2.970 1.00 0.33 C ATOM 250 O LEU A 37 16.329 4.519 3.869 1.00 0.43 O ATOM 251 CB LEU A 37 13.955 4.354 1.842 1.00 0.27 C ATOM 252 CG LEU A 37 12.990 4.857 0.761 1.00 0.24 C ATOM 253 CD1 LEU A 37 13.731 5.191 -0.526 1.00 0.25 C ATOM 254 CD2 LEU A 37 11.894 3.839 0.508 1.00 0.31 C ATOM 0 H LEU A 37 15.823 2.782 1.276 1.00 0.29 H new ATOM 0 HA LEU A 37 15.420 5.617 0.950 1.00 0.27 H new ATOM 0 HB2 LEU A 37 13.919 3.265 1.862 1.00 0.27 H new ATOM 0 HB3 LEU A 37 13.604 4.703 2.813 1.00 0.27 H new ATOM 0 HG LEU A 37 12.527 5.775 1.123 1.00 0.24 H new ATOM 0 HD11 LEU A 37 13.021 5.545 -1.273 1.00 0.25 H new ATOM 0 HD12 LEU A 37 14.469 5.969 -0.330 1.00 0.25 H new ATOM 0 HD13 LEU A 37 14.235 4.299 -0.898 1.00 0.25 H new ATOM 0 HD21 LEU A 37 11.220 4.214 -0.262 1.00 0.31 H new ATOM 0 HD22 LEU A 37 12.338 2.901 0.175 1.00 0.31 H new ATOM 0 HD23 LEU A 37 11.335 3.670 1.428 1.00 0.31 H new ATOM 266 N PRO A 38 16.151 6.608 3.052 1.00 0.33 N ATOM 267 CA PRO A 38 16.731 7.297 4.212 1.00 0.43 C ATOM 268 C PRO A 38 16.048 6.950 5.538 1.00 0.48 C ATOM 269 O PRO A 38 16.552 6.121 6.295 1.00 1.04 O ATOM 270 CB PRO A 38 16.560 8.774 3.838 1.00 0.44 C ATOM 271 CG PRO A 38 16.556 8.762 2.347 1.00 0.40 C ATOM 272 CD PRO A 38 15.790 7.544 1.979 1.00 0.29 C ATOM 0 HA PRO A 38 17.766 7.006 4.394 1.00 0.43 H new ATOM 0 HB2 PRO A 38 15.632 9.184 4.238 1.00 0.44 H new ATOM 0 HB3 PRO A 38 17.373 9.384 4.232 1.00 0.44 H new ATOM 0 HG2 PRO A 38 16.087 9.660 1.946 1.00 0.40 H new ATOM 0 HG3 PRO A 38 17.570 8.727 1.949 1.00 0.40 H new ATOM 0 HD2 PRO A 38 14.717 7.733 1.949 1.00 0.29 H new ATOM 0 HD3 PRO A 38 16.075 7.166 0.997 1.00 0.29 H new ATOM 280 N SER A 39 14.912 7.579 5.828 1.00 0.48 N ATOM 281 CA SER A 39 14.196 7.311 7.073 1.00 0.47 C ATOM 282 C SER A 39 12.704 7.560 6.912 1.00 0.40 C ATOM 283 O SER A 39 11.913 6.621 6.821 1.00 0.47 O ATOM 284 CB SER A 39 14.753 8.178 8.206 1.00 0.55 C ATOM 285 OG SER A 39 15.524 9.252 7.697 1.00 1.37 O ATOM 0 H SER A 39 14.470 8.272 5.224 1.00 0.48 H new ATOM 0 HA SER A 39 14.342 6.260 7.324 1.00 0.47 H new ATOM 0 HB2 SER A 39 13.931 8.569 8.806 1.00 0.55 H new ATOM 0 HB3 SER A 39 15.368 7.567 8.867 1.00 0.55 H new ATOM 0 HG SER A 39 15.866 9.790 8.441 1.00 1.37 H new ATOM 291 N HIS A 40 12.323 8.832 6.865 1.00 0.30 N ATOM 292 CA HIS A 40 10.924 9.199 6.702 1.00 0.27 C ATOM 293 C HIS A 40 10.371 8.668 5.380 1.00 0.21 C ATOM 294 O HIS A 40 9.161 8.629 5.185 1.00 0.23 O ATOM 295 CB HIS A 40 10.761 10.716 6.772 1.00 0.29 C ATOM 296 CG HIS A 40 9.337 11.156 6.894 1.00 0.33 C ATOM 297 ND1 HIS A 40 8.331 10.346 7.376 1.00 1.01 N ATOM 298 CD2 HIS A 40 8.750 12.335 6.589 1.00 0.87 C ATOM 299 CE1 HIS A 40 7.187 11.007 7.364 1.00 0.79 C ATOM 300 NE2 HIS A 40 7.416 12.218 6.891 1.00 0.57 N ATOM 0 H HIS A 40 12.963 9.623 6.937 1.00 0.30 H new ATOM 0 HA HIS A 40 10.357 8.746 7.516 1.00 0.27 H new ATOM 0 HB2 HIS A 40 11.325 11.095 7.624 1.00 0.29 H new ATOM 0 HB3 HIS A 40 11.196 11.162 5.878 1.00 0.29 H new ATOM 0 HD2 HIS A 40 9.240 13.208 6.183 1.00 0.87 H new ATOM 0 HE1 HIS A 40 6.230 10.623 7.686 1.00 0.79 H new ATOM 0 HE2 HIS A 40 6.715 12.949 6.770 1.00 0.57 H new ATOM 308 N ALA A 41 11.263 8.247 4.483 1.00 0.17 N ATOM 309 CA ALA A 41 10.856 7.712 3.190 1.00 0.15 C ATOM 310 C ALA A 41 10.180 6.361 3.359 1.00 0.16 C ATOM 311 O ALA A 41 9.300 5.992 2.580 1.00 0.32 O ATOM 312 CB ALA A 41 12.060 7.577 2.276 1.00 0.22 C ATOM 0 H ALA A 41 12.272 8.267 4.631 1.00 0.17 H new ATOM 0 HA ALA A 41 10.144 8.404 2.741 1.00 0.15 H new ATOM 0 HB1 ALA A 41 11.743 7.176 1.313 1.00 0.22 H new ATOM 0 HB2 ALA A 41 12.517 8.556 2.129 1.00 0.22 H new ATOM 0 HB3 ALA A 41 12.786 6.902 2.728 1.00 0.22 H new ATOM 318 N GLN A 42 10.587 5.634 4.389 1.00 0.10 N ATOM 319 CA GLN A 42 10.016 4.331 4.677 1.00 0.10 C ATOM 320 C GLN A 42 8.596 4.501 5.200 1.00 0.13 C ATOM 321 O GLN A 42 7.693 3.752 4.830 1.00 0.16 O ATOM 322 CB GLN A 42 10.907 3.591 5.670 1.00 0.13 C ATOM 323 CG GLN A 42 12.358 3.548 5.220 1.00 0.14 C ATOM 324 CD GLN A 42 13.325 4.010 6.292 1.00 0.16 C ATOM 325 OE1 GLN A 42 12.938 4.240 7.437 1.00 0.19 O ATOM 326 NE2 GLN A 42 14.594 4.145 5.923 1.00 0.23 N ATOM 0 H GLN A 42 11.314 5.928 5.041 1.00 0.10 H new ATOM 0 HA GLN A 42 9.965 3.732 3.768 1.00 0.10 H new ATOM 0 HB2 GLN A 42 10.845 4.077 6.643 1.00 0.13 H new ATOM 0 HB3 GLN A 42 10.538 2.573 5.798 1.00 0.13 H new ATOM 0 HG2 GLN A 42 12.611 2.530 4.925 1.00 0.14 H new ATOM 0 HG3 GLN A 42 12.477 4.175 4.336 1.00 0.14 H new ATOM 0 HE21 GLN A 42 14.870 3.943 4.962 1.00 0.23 H new ATOM 0 HE22 GLN A 42 15.292 4.451 6.601 1.00 0.23 H new ATOM 335 N ASP A 43 8.394 5.532 6.017 1.00 0.16 N ATOM 336 CA ASP A 43 7.068 5.843 6.534 1.00 0.22 C ATOM 337 C ASP A 43 6.190 6.226 5.351 1.00 0.20 C ATOM 338 O ASP A 43 5.039 5.803 5.235 1.00 0.23 O ATOM 339 CB ASP A 43 7.143 6.999 7.538 1.00 0.27 C ATOM 340 CG ASP A 43 5.866 7.159 8.343 1.00 0.32 C ATOM 341 OD1 ASP A 43 4.854 6.520 7.986 1.00 0.59 O ATOM 342 OD2 ASP A 43 5.881 7.921 9.333 1.00 0.61 O ATOM 0 H ASP A 43 9.130 6.163 6.333 1.00 0.16 H new ATOM 0 HA ASP A 43 6.652 4.980 7.054 1.00 0.22 H new ATOM 0 HB2 ASP A 43 7.978 6.831 8.218 1.00 0.27 H new ATOM 0 HB3 ASP A 43 7.349 7.926 7.004 1.00 0.27 H new ATOM 347 N ILE A 44 6.785 7.006 4.457 1.00 0.18 N ATOM 348 CA ILE A 44 6.131 7.442 3.233 1.00 0.16 C ATOM 349 C ILE A 44 5.801 6.230 2.382 1.00 0.14 C ATOM 350 O ILE A 44 4.654 6.010 1.989 1.00 0.16 O ATOM 351 CB ILE A 44 7.058 8.380 2.436 1.00 0.16 C ATOM 352 CG1 ILE A 44 7.324 9.650 3.235 1.00 0.22 C ATOM 353 CG2 ILE A 44 6.457 8.727 1.077 1.00 0.17 C ATOM 354 CD1 ILE A 44 8.170 10.656 2.495 1.00 0.26 C ATOM 0 H ILE A 44 7.738 7.354 4.562 1.00 0.18 H new ATOM 0 HA ILE A 44 5.218 7.978 3.492 1.00 0.16 H new ATOM 0 HB ILE A 44 8.001 7.861 2.263 1.00 0.16 H new ATOM 0 HG12 ILE A 44 6.372 10.111 3.499 1.00 0.22 H new ATOM 0 HG13 ILE A 44 7.820 9.386 4.169 1.00 0.22 H new ATOM 0 HG21 ILE A 44 7.134 9.390 0.538 1.00 0.17 H new ATOM 0 HG22 ILE A 44 6.309 7.814 0.501 1.00 0.17 H new ATOM 0 HG23 ILE A 44 5.498 9.226 1.220 1.00 0.17 H new ATOM 0 HD11 ILE A 44 8.321 11.535 3.121 1.00 0.26 H new ATOM 0 HD12 ILE A 44 9.136 10.212 2.254 1.00 0.26 H new ATOM 0 HD13 ILE A 44 7.666 10.948 1.574 1.00 0.26 H new ATOM 366 N TYR A 45 6.832 5.443 2.117 1.00 0.17 N ATOM 367 CA TYR A 45 6.708 4.230 1.329 1.00 0.15 C ATOM 368 C TYR A 45 5.615 3.325 1.891 1.00 0.14 C ATOM 369 O TYR A 45 4.694 2.929 1.182 1.00 0.19 O ATOM 370 CB TYR A 45 8.039 3.492 1.316 1.00 0.16 C ATOM 371 CG TYR A 45 8.017 2.231 0.492 1.00 0.18 C ATOM 372 CD1 TYR A 45 7.366 1.100 0.947 1.00 0.22 C ATOM 373 CD2 TYR A 45 8.637 2.182 -0.748 1.00 0.23 C ATOM 374 CE1 TYR A 45 7.330 -0.055 0.190 1.00 0.27 C ATOM 375 CE2 TYR A 45 8.609 1.036 -1.511 1.00 0.27 C ATOM 376 CZ TYR A 45 7.954 -0.081 -1.039 1.00 0.27 C ATOM 377 OH TYR A 45 7.917 -1.225 -1.797 1.00 0.34 O ATOM 0 H TYR A 45 7.780 5.629 2.444 1.00 0.17 H new ATOM 0 HA TYR A 45 6.433 4.504 0.310 1.00 0.15 H new ATOM 0 HB2 TYR A 45 8.811 4.157 0.928 1.00 0.16 H new ATOM 0 HB3 TYR A 45 8.318 3.243 2.340 1.00 0.16 H new ATOM 0 HD1 TYR A 45 6.877 1.119 1.910 1.00 0.22 H new ATOM 0 HD2 TYR A 45 9.150 3.056 -1.121 1.00 0.23 H new ATOM 0 HE1 TYR A 45 6.817 -0.931 0.558 1.00 0.27 H new ATOM 0 HE2 TYR A 45 9.098 1.013 -2.474 1.00 0.27 H new ATOM 0 HH TYR A 45 7.139 -1.762 -1.540 1.00 0.34 H new ATOM 387 N LYS A 46 5.731 3.000 3.173 1.00 0.15 N ATOM 388 CA LYS A 46 4.761 2.138 3.836 1.00 0.18 C ATOM 389 C LYS A 46 3.359 2.744 3.802 1.00 0.17 C ATOM 390 O LYS A 46 2.398 2.081 3.414 1.00 0.21 O ATOM 391 CB LYS A 46 5.188 1.889 5.283 1.00 0.20 C ATOM 392 CG LYS A 46 4.183 1.078 6.083 1.00 0.23 C ATOM 393 CD LYS A 46 4.689 0.781 7.485 1.00 0.27 C ATOM 394 CE LYS A 46 3.648 1.129 8.538 1.00 0.35 C ATOM 395 NZ LYS A 46 2.434 0.274 8.423 1.00 1.20 N ATOM 0 H LYS A 46 6.489 3.321 3.775 1.00 0.15 H new ATOM 0 HA LYS A 46 4.730 1.191 3.298 1.00 0.18 H new ATOM 0 HB2 LYS A 46 6.146 1.369 5.286 1.00 0.20 H new ATOM 0 HB3 LYS A 46 5.344 2.848 5.777 1.00 0.20 H new ATOM 0 HG2 LYS A 46 3.241 1.623 6.144 1.00 0.23 H new ATOM 0 HG3 LYS A 46 3.976 0.142 5.565 1.00 0.23 H new ATOM 0 HD2 LYS A 46 4.949 -0.275 7.563 1.00 0.27 H new ATOM 0 HD3 LYS A 46 5.601 1.348 7.672 1.00 0.27 H new ATOM 0 HE2 LYS A 46 4.082 1.011 9.531 1.00 0.35 H new ATOM 0 HE3 LYS A 46 3.365 2.177 8.436 1.00 0.35 H new ATOM 0 HZ1 LYS A 46 2.121 -0.014 9.372 1.00 1.20 H new ATOM 0 HZ2 LYS A 46 1.675 0.810 7.956 1.00 1.20 H new ATOM 0 HZ3 LYS A 46 2.657 -0.572 7.861 1.00 1.20 H new ATOM 409 N GLU A 47 3.246 4.004 4.218 1.00 0.14 N ATOM 410 CA GLU A 47 1.954 4.684 4.239 1.00 0.14 C ATOM 411 C GLU A 47 1.341 4.742 2.851 1.00 0.13 C ATOM 412 O GLU A 47 0.134 4.560 2.685 1.00 0.20 O ATOM 413 CB GLU A 47 2.097 6.097 4.793 1.00 0.15 C ATOM 414 CG GLU A 47 2.473 6.141 6.264 1.00 0.16 C ATOM 415 CD GLU A 47 1.357 6.689 7.134 1.00 1.17 C ATOM 416 OE1 GLU A 47 0.179 6.571 6.734 1.00 1.67 O ATOM 417 OE2 GLU A 47 1.663 7.237 8.213 1.00 2.04 O ATOM 0 H GLU A 47 4.029 4.571 4.543 1.00 0.14 H new ATOM 0 HA GLU A 47 1.293 4.110 4.889 1.00 0.14 H new ATOM 0 HB2 GLU A 47 2.855 6.628 4.217 1.00 0.15 H new ATOM 0 HB3 GLU A 47 1.157 6.630 4.651 1.00 0.15 H new ATOM 0 HG2 GLU A 47 2.731 5.137 6.600 1.00 0.16 H new ATOM 0 HG3 GLU A 47 3.363 6.757 6.390 1.00 0.16 H new ATOM 424 N ALA A 48 2.177 4.980 1.851 1.00 0.12 N ATOM 425 CA ALA A 48 1.705 5.042 0.481 1.00 0.13 C ATOM 426 C ALA A 48 1.354 3.643 0.002 1.00 0.13 C ATOM 427 O ALA A 48 0.352 3.437 -0.682 1.00 0.21 O ATOM 428 CB ALA A 48 2.746 5.698 -0.412 1.00 0.17 C ATOM 0 H ALA A 48 3.179 5.132 1.964 1.00 0.12 H new ATOM 0 HA ALA A 48 0.806 5.656 0.432 1.00 0.13 H new ATOM 0 HB1 ALA A 48 2.375 5.736 -1.436 1.00 0.17 H new ATOM 0 HB2 ALA A 48 2.942 6.711 -0.059 1.00 0.17 H new ATOM 0 HB3 ALA A 48 3.669 5.118 -0.382 1.00 0.17 H new ATOM 434 N PHE A 49 2.178 2.677 0.394 1.00 0.11 N ATOM 435 CA PHE A 49 1.948 1.287 0.036 1.00 0.11 C ATOM 436 C PHE A 49 0.615 0.821 0.614 1.00 0.12 C ATOM 437 O PHE A 49 -0.240 0.302 -0.103 1.00 0.17 O ATOM 438 CB PHE A 49 3.082 0.399 0.556 1.00 0.13 C ATOM 439 CG PHE A 49 2.852 -1.070 0.320 1.00 0.17 C ATOM 440 CD1 PHE A 49 1.895 -1.770 1.041 1.00 0.24 C ATOM 441 CD2 PHE A 49 3.577 -1.744 -0.648 1.00 0.21 C ATOM 442 CE1 PHE A 49 1.667 -3.113 0.800 1.00 0.31 C ATOM 443 CE2 PHE A 49 3.356 -3.086 -0.889 1.00 0.26 C ATOM 444 CZ PHE A 49 2.400 -3.771 -0.169 1.00 0.30 C ATOM 0 H PHE A 49 3.012 2.834 0.960 1.00 0.11 H new ATOM 0 HA PHE A 49 1.920 1.207 -1.051 1.00 0.11 H new ATOM 0 HB2 PHE A 49 4.014 0.695 0.074 1.00 0.13 H new ATOM 0 HB3 PHE A 49 3.207 0.572 1.625 1.00 0.13 H new ATOM 0 HD1 PHE A 49 1.321 -1.260 1.800 1.00 0.24 H new ATOM 0 HD2 PHE A 49 4.324 -1.215 -1.221 1.00 0.21 H new ATOM 0 HE1 PHE A 49 0.918 -3.646 1.368 1.00 0.31 H new ATOM 0 HE2 PHE A 49 3.933 -3.600 -1.643 1.00 0.26 H new ATOM 0 HZ PHE A 49 2.225 -4.819 -0.362 1.00 0.30 H new ATOM 454 N ASN A 50 0.449 1.017 1.921 1.00 0.16 N ATOM 455 CA ASN A 50 -0.778 0.627 2.609 1.00 0.21 C ATOM 456 C ASN A 50 -1.998 1.208 1.908 1.00 0.22 C ATOM 457 O ASN A 50 -2.999 0.519 1.706 1.00 0.28 O ATOM 458 CB ASN A 50 -0.738 1.094 4.064 1.00 0.27 C ATOM 459 CG ASN A 50 -0.126 0.061 4.986 1.00 0.31 C ATOM 460 OD1 ASN A 50 -0.734 -0.339 5.980 1.00 0.89 O ATOM 461 ND2 ASN A 50 1.085 -0.376 4.667 1.00 0.61 N ATOM 0 H ASN A 50 1.151 1.445 2.525 1.00 0.16 H new ATOM 0 HA ASN A 50 -0.852 -0.460 2.586 1.00 0.21 H new ATOM 0 HB2 ASN A 50 -0.166 2.020 4.130 1.00 0.27 H new ATOM 0 HB3 ASN A 50 -1.751 1.320 4.398 1.00 0.27 H new ATOM 0 HD21 ASN A 50 1.548 -1.070 5.254 1.00 0.61 H new ATOM 0 HD22 ASN A 50 1.553 -0.018 3.834 1.00 0.61 H new ATOM 468 N SER A 51 -1.906 2.481 1.532 1.00 0.23 N ATOM 469 CA SER A 51 -3.004 3.152 0.845 1.00 0.27 C ATOM 470 C SER A 51 -3.389 2.380 -0.408 1.00 0.25 C ATOM 471 O SER A 51 -4.562 2.112 -0.653 1.00 0.29 O ATOM 472 CB SER A 51 -2.609 4.580 0.470 1.00 0.32 C ATOM 473 OG SER A 51 -3.743 5.428 0.422 1.00 0.45 O ATOM 0 H SER A 51 -1.086 3.066 1.691 1.00 0.23 H new ATOM 0 HA SER A 51 -3.859 3.189 1.520 1.00 0.27 H new ATOM 0 HB2 SER A 51 -1.894 4.965 1.197 1.00 0.32 H new ATOM 0 HB3 SER A 51 -2.110 4.580 -0.499 1.00 0.32 H new ATOM 0 HG SER A 51 -3.463 6.336 0.182 1.00 0.45 H new ATOM 479 N ALA A 52 -2.381 1.997 -1.182 1.00 0.23 N ATOM 480 CA ALA A 52 -2.605 1.231 -2.395 1.00 0.23 C ATOM 481 C ALA A 52 -3.102 -0.166 -2.046 1.00 0.24 C ATOM 482 O ALA A 52 -3.879 -0.762 -2.789 1.00 0.31 O ATOM 483 CB ALA A 52 -1.332 1.161 -3.216 1.00 0.21 C ATOM 0 H ALA A 52 -1.402 2.206 -0.989 1.00 0.23 H new ATOM 0 HA ALA A 52 -3.368 1.729 -2.993 1.00 0.23 H new ATOM 0 HB1 ALA A 52 -1.515 0.584 -4.122 1.00 0.21 H new ATOM 0 HB2 ALA A 52 -1.017 2.169 -3.485 1.00 0.21 H new ATOM 0 HB3 ALA A 52 -0.548 0.680 -2.631 1.00 0.21 H new ATOM 489 N TRP A 53 -2.663 -0.666 -0.894 1.00 0.21 N ATOM 490 CA TRP A 53 -3.075 -1.978 -0.419 1.00 0.25 C ATOM 491 C TRP A 53 -4.567 -1.947 -0.089 1.00 0.30 C ATOM 492 O TRP A 53 -5.340 -2.767 -0.585 1.00 0.34 O ATOM 493 CB TRP A 53 -2.229 -2.364 0.810 1.00 0.27 C ATOM 494 CG TRP A 53 -2.824 -3.428 1.692 1.00 0.36 C ATOM 495 CD1 TRP A 53 -2.559 -4.767 1.651 1.00 0.46 C ATOM 496 CD2 TRP A 53 -3.761 -3.240 2.758 1.00 0.44 C ATOM 497 NE1 TRP A 53 -3.282 -5.422 2.617 1.00 0.55 N ATOM 498 CE2 TRP A 53 -4.029 -4.507 3.309 1.00 0.53 C ATOM 499 CE3 TRP A 53 -4.405 -2.124 3.298 1.00 0.51 C ATOM 500 CZ2 TRP A 53 -4.911 -4.688 4.371 1.00 0.63 C ATOM 501 CZ3 TRP A 53 -5.280 -2.304 4.353 1.00 0.63 C ATOM 502 CH2 TRP A 53 -5.527 -3.579 4.879 1.00 0.67 C ATOM 0 H TRP A 53 -2.019 -0.178 -0.272 1.00 0.21 H new ATOM 0 HA TRP A 53 -2.913 -2.732 -1.190 1.00 0.25 H new ATOM 0 HB2 TRP A 53 -1.253 -2.705 0.466 1.00 0.27 H new ATOM 0 HB3 TRP A 53 -2.061 -1.470 1.410 1.00 0.27 H new ATOM 0 HD1 TRP A 53 -1.879 -5.242 0.959 1.00 0.46 H new ATOM 0 HE1 TRP A 53 -3.265 -6.427 2.791 1.00 0.55 H new ATOM 0 HE3 TRP A 53 -4.222 -1.138 2.898 1.00 0.51 H new ATOM 0 HZ2 TRP A 53 -5.102 -5.670 4.779 1.00 0.63 H new ATOM 0 HZ3 TRP A 53 -5.782 -1.448 4.779 1.00 0.63 H new ATOM 0 HH2 TRP A 53 -6.218 -3.687 5.702 1.00 0.67 H new ATOM 513 N ASP A 54 -4.965 -0.982 0.739 1.00 0.33 N ATOM 514 CA ASP A 54 -6.365 -0.824 1.125 1.00 0.40 C ATOM 515 C ASP A 54 -7.188 -0.322 -0.056 1.00 0.40 C ATOM 516 O ASP A 54 -8.361 -0.666 -0.199 1.00 0.48 O ATOM 517 CB ASP A 54 -6.491 0.154 2.294 1.00 0.43 C ATOM 518 CG ASP A 54 -7.928 0.361 2.731 1.00 0.49 C ATOM 519 OD1 ASP A 54 -8.707 -0.615 2.685 1.00 0.86 O ATOM 520 OD2 ASP A 54 -8.273 1.497 3.119 1.00 1.17 O ATOM 0 H ASP A 54 -4.335 -0.297 1.156 1.00 0.33 H new ATOM 0 HA ASP A 54 -6.745 -1.797 1.435 1.00 0.40 H new ATOM 0 HB2 ASP A 54 -5.909 -0.217 3.137 1.00 0.43 H new ATOM 0 HB3 ASP A 54 -6.061 1.114 2.008 1.00 0.43 H new ATOM 525 N GLN A 55 -6.564 0.491 -0.903 1.00 0.38 N ATOM 526 CA GLN A 55 -7.246 1.030 -2.073 1.00 0.45 C ATOM 527 C GLN A 55 -7.532 -0.085 -3.063 1.00 0.49 C ATOM 528 O GLN A 55 -8.472 -0.010 -3.856 1.00 0.59 O ATOM 529 CB GLN A 55 -6.415 2.133 -2.731 1.00 0.49 C ATOM 530 CG GLN A 55 -6.589 3.495 -2.073 1.00 0.52 C ATOM 531 CD GLN A 55 -6.637 4.628 -3.078 1.00 0.59 C ATOM 532 OE1 GLN A 55 -7.702 4.970 -3.594 1.00 0.68 O ATOM 533 NE2 GLN A 55 -5.483 5.220 -3.359 1.00 0.59 N ATOM 0 H GLN A 55 -5.594 0.789 -0.802 1.00 0.38 H new ATOM 0 HA GLN A 55 -8.190 1.470 -1.752 1.00 0.45 H new ATOM 0 HB2 GLN A 55 -5.362 1.853 -2.697 1.00 0.49 H new ATOM 0 HB3 GLN A 55 -6.692 2.208 -3.783 1.00 0.49 H new ATOM 0 HG2 GLN A 55 -7.508 3.496 -1.486 1.00 0.52 H new ATOM 0 HG3 GLN A 55 -5.767 3.666 -1.378 1.00 0.52 H new ATOM 0 HE21 GLN A 55 -4.625 4.904 -2.908 1.00 0.59 H new ATOM 0 HE22 GLN A 55 -5.455 5.991 -4.026 1.00 0.59 H new ATOM 542 N TYR A 56 -6.718 -1.126 -2.996 1.00 0.44 N ATOM 543 CA TYR A 56 -6.865 -2.286 -3.864 1.00 0.52 C ATOM 544 C TYR A 56 -8.097 -3.104 -3.483 1.00 0.68 C ATOM 545 O TYR A 56 -8.043 -4.330 -3.407 1.00 0.79 O ATOM 546 CB TYR A 56 -5.618 -3.161 -3.774 1.00 0.49 C ATOM 547 CG TYR A 56 -5.112 -3.624 -5.110 1.00 0.35 C ATOM 548 CD1 TYR A 56 -4.358 -2.785 -5.906 1.00 0.29 C ATOM 549 CD2 TYR A 56 -5.383 -4.904 -5.566 1.00 0.38 C ATOM 550 CE1 TYR A 56 -3.885 -3.206 -7.130 1.00 0.26 C ATOM 551 CE2 TYR A 56 -4.916 -5.334 -6.788 1.00 0.34 C ATOM 552 CZ TYR A 56 -4.165 -4.484 -7.569 1.00 0.26 C ATOM 553 OH TYR A 56 -3.693 -4.909 -8.790 1.00 0.35 O ATOM 0 H TYR A 56 -5.939 -1.192 -2.341 1.00 0.44 H new ATOM 0 HA TYR A 56 -6.991 -1.932 -4.887 1.00 0.52 H new ATOM 0 HB2 TYR A 56 -4.829 -2.604 -3.269 1.00 0.49 H new ATOM 0 HB3 TYR A 56 -5.839 -4.032 -3.157 1.00 0.49 H new ATOM 0 HD1 TYR A 56 -4.136 -1.785 -5.565 1.00 0.29 H new ATOM 0 HD2 TYR A 56 -5.969 -5.574 -4.954 1.00 0.38 H new ATOM 0 HE1 TYR A 56 -3.298 -2.539 -7.743 1.00 0.26 H new ATOM 0 HE2 TYR A 56 -5.138 -6.333 -7.132 1.00 0.34 H new ATOM 0 HH TYR A 56 -3.622 -4.144 -9.398 1.00 0.35 H new ATOM 563 N LYS A 57 -9.206 -2.420 -3.247 1.00 0.76 N ATOM 564 CA LYS A 57 -10.451 -3.080 -2.876 1.00 0.95 C ATOM 565 C LYS A 57 -11.120 -3.715 -4.093 1.00 1.08 C ATOM 566 O LYS A 57 -12.170 -4.345 -3.975 1.00 1.26 O ATOM 567 CB LYS A 57 -11.400 -2.085 -2.207 1.00 1.01 C ATOM 568 CG LYS A 57 -11.281 -2.058 -0.691 1.00 0.94 C ATOM 569 CD LYS A 57 -12.490 -1.399 -0.046 1.00 1.21 C ATOM 570 CE LYS A 57 -12.313 0.110 0.063 1.00 2.33 C ATOM 571 NZ LYS A 57 -12.643 0.613 1.426 1.00 3.35 N ATOM 0 H LYS A 57 -9.270 -1.404 -3.306 1.00 0.76 H new ATOM 0 HA LYS A 57 -10.215 -3.874 -2.167 1.00 0.95 H new ATOM 0 HB2 LYS A 57 -11.201 -1.087 -2.597 1.00 1.01 H new ATOM 0 HB3 LYS A 57 -12.426 -2.335 -2.479 1.00 1.01 H new ATOM 0 HG2 LYS A 57 -11.177 -3.076 -0.315 1.00 0.94 H new ATOM 0 HG3 LYS A 57 -10.377 -1.520 -0.406 1.00 0.94 H new ATOM 0 HD2 LYS A 57 -13.382 -1.620 -0.632 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -12.649 -1.820 0.947 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -11.284 0.373 -0.181 1.00 2.33 H new ATOM 0 HE3 LYS A 57 -12.951 0.604 -0.670 1.00 2.33 H new ATOM 0 HZ1 LYS A 57 -12.509 1.644 1.457 1.00 3.35 H new ATOM 0 HZ2 LYS A 57 -13.633 0.385 1.650 1.00 3.35 H new ATOM 0 HZ3 LYS A 57 -12.017 0.162 2.124 1.00 3.35 H new ATOM 585 N ASP A 58 -10.500 -3.555 -5.260 1.00 1.01 N ATOM 586 CA ASP A 58 -11.031 -4.121 -6.489 1.00 1.13 C ATOM 587 C ASP A 58 -10.929 -5.639 -6.447 1.00 1.14 C ATOM 588 O ASP A 58 -11.929 -6.347 -6.558 1.00 1.42 O ATOM 589 CB ASP A 58 -10.253 -3.583 -7.692 1.00 1.06 C ATOM 590 CG ASP A 58 -11.133 -3.368 -8.907 1.00 1.51 C ATOM 591 OD1 ASP A 58 -12.162 -2.669 -8.780 1.00 1.97 O ATOM 592 OD2 ASP A 58 -10.792 -3.894 -9.988 1.00 1.77 O ATOM 0 H ASP A 58 -9.629 -3.037 -5.376 1.00 1.01 H new ATOM 0 HA ASP A 58 -12.078 -3.835 -6.586 1.00 1.13 H new ATOM 0 HB2 ASP A 58 -9.778 -2.640 -7.421 1.00 1.06 H new ATOM 0 HB3 ASP A 58 -9.455 -4.281 -7.945 1.00 1.06 H new ATOM 597 N LYS A 59 -9.708 -6.125 -6.275 1.00 0.93 N ATOM 598 CA LYS A 59 -9.455 -7.551 -6.203 1.00 0.95 C ATOM 599 C LYS A 59 -8.075 -7.812 -5.605 1.00 1.24 C ATOM 600 O LYS A 59 -7.159 -8.275 -6.286 1.00 1.41 O ATOM 601 CB LYS A 59 -9.560 -8.173 -7.585 1.00 1.23 C ATOM 602 CG LYS A 59 -10.518 -9.354 -7.653 1.00 1.58 C ATOM 603 CD LYS A 59 -11.028 -9.597 -9.065 1.00 2.11 C ATOM 604 CE LYS A 59 -11.581 -11.007 -9.215 1.00 2.48 C ATOM 605 NZ LYS A 59 -12.487 -11.132 -10.391 1.00 3.58 N ATOM 0 H LYS A 59 -8.874 -5.545 -6.183 1.00 0.93 H new ATOM 0 HA LYS A 59 -10.205 -8.009 -5.558 1.00 0.95 H new ATOM 0 HB2 LYS A 59 -9.886 -7.411 -8.293 1.00 1.23 H new ATOM 0 HB3 LYS A 59 -8.570 -8.501 -7.903 1.00 1.23 H new ATOM 0 HG2 LYS A 59 -10.014 -10.250 -7.291 1.00 1.58 H new ATOM 0 HG3 LYS A 59 -11.363 -9.173 -6.989 1.00 1.58 H new ATOM 0 HD2 LYS A 59 -11.805 -8.871 -9.304 1.00 2.11 H new ATOM 0 HD3 LYS A 59 -10.218 -9.443 -9.778 1.00 2.11 H new ATOM 0 HE2 LYS A 59 -10.755 -11.711 -9.318 1.00 2.48 H new ATOM 0 HE3 LYS A 59 -12.123 -11.282 -8.310 1.00 2.48 H new ATOM 0 HZ1 LYS A 59 -12.840 -12.108 -10.455 1.00 3.58 H new ATOM 0 HZ2 LYS A 59 -13.290 -10.480 -10.282 1.00 3.58 H new ATOM 0 HZ3 LYS A 59 -11.964 -10.896 -11.259 1.00 3.58 H new ATOM 619 N GLU A 60 -7.940 -7.496 -4.331 1.00 1.70 N ATOM 620 CA GLU A 60 -6.681 -7.676 -3.617 1.00 2.39 C ATOM 621 C GLU A 60 -6.631 -9.017 -2.901 1.00 2.63 C ATOM 622 O GLU A 60 -5.585 -9.659 -2.838 1.00 3.06 O ATOM 623 CB GLU A 60 -6.471 -6.559 -2.599 1.00 2.99 C ATOM 624 CG GLU A 60 -7.570 -6.446 -1.556 1.00 3.19 C ATOM 625 CD GLU A 60 -7.125 -5.672 -0.332 1.00 3.81 C ATOM 626 OE1 GLU A 60 -6.276 -6.193 0.423 1.00 4.12 O ATOM 627 OE2 GLU A 60 -7.621 -4.545 -0.127 1.00 4.34 O ATOM 0 H GLU A 60 -8.692 -7.109 -3.761 1.00 1.70 H new ATOM 0 HA GLU A 60 -5.886 -7.646 -4.362 1.00 2.39 H new ATOM 0 HB2 GLU A 60 -5.520 -6.721 -2.091 1.00 2.99 H new ATOM 0 HB3 GLU A 60 -6.392 -5.610 -3.130 1.00 2.99 H new ATOM 0 HG2 GLU A 60 -8.438 -5.956 -1.997 1.00 3.19 H new ATOM 0 HG3 GLU A 60 -7.887 -7.445 -1.256 1.00 3.19 H new ATOM 634 N ASP A 61 -7.762 -9.434 -2.352 1.00 2.55 N ATOM 635 CA ASP A 61 -7.834 -10.698 -1.635 1.00 3.03 C ATOM 636 C ASP A 61 -8.544 -11.744 -2.471 1.00 2.75 C ATOM 637 O ASP A 61 -9.379 -12.500 -1.976 1.00 3.24 O ATOM 638 CB ASP A 61 -8.542 -10.515 -0.293 1.00 3.39 C ATOM 639 CG ASP A 61 -7.897 -11.317 0.819 1.00 3.64 C ATOM 640 OD1 ASP A 61 -7.608 -12.512 0.599 1.00 4.14 O ATOM 641 OD2 ASP A 61 -7.681 -10.752 1.911 1.00 3.74 O ATOM 0 H ASP A 61 -8.640 -8.917 -2.389 1.00 2.55 H new ATOM 0 HA ASP A 61 -6.818 -11.042 -1.443 1.00 3.03 H new ATOM 0 HB2 ASP A 61 -8.537 -9.459 -0.024 1.00 3.39 H new ATOM 0 HB3 ASP A 61 -9.586 -10.813 -0.393 1.00 3.39 H new ATOM 646 N ARG A 62 -8.186 -11.787 -3.743 1.00 2.05 N ATOM 647 CA ARG A 62 -8.760 -12.740 -4.669 1.00 1.85 C ATOM 648 C ARG A 62 -7.777 -13.888 -4.902 1.00 1.59 C ATOM 649 O ARG A 62 -7.300 -14.505 -3.950 1.00 1.46 O ATOM 650 CB ARG A 62 -9.115 -12.034 -5.983 1.00 1.66 C ATOM 651 CG ARG A 62 -7.945 -11.285 -6.612 1.00 1.75 C ATOM 652 CD ARG A 62 -7.922 -11.457 -8.125 1.00 1.97 C ATOM 653 NE ARG A 62 -7.149 -10.411 -8.792 1.00 2.85 N ATOM 654 CZ ARG A 62 -7.356 -10.021 -10.050 1.00 3.70 C ATOM 655 NH1 ARG A 62 -8.314 -10.581 -10.781 1.00 3.87 N ATOM 656 NH2 ARG A 62 -6.601 -9.069 -10.581 1.00 4.75 N ATOM 0 H ARG A 62 -7.493 -11.165 -4.158 1.00 2.05 H new ATOM 0 HA ARG A 62 -9.676 -13.157 -4.250 1.00 1.85 H new ATOM 0 HB2 ARG A 62 -9.486 -12.773 -6.693 1.00 1.66 H new ATOM 0 HB3 ARG A 62 -9.928 -11.332 -5.800 1.00 1.66 H new ATOM 0 HG2 ARG A 62 -8.015 -10.225 -6.366 1.00 1.75 H new ATOM 0 HG3 ARG A 62 -7.009 -11.649 -6.189 1.00 1.75 H new ATOM 0 HD2 ARG A 62 -7.499 -12.431 -8.371 1.00 1.97 H new ATOM 0 HD3 ARG A 62 -8.944 -11.448 -8.505 1.00 1.97 H new ATOM 0 HE ARG A 62 -6.407 -9.952 -8.264 1.00 2.85 H new ATOM 0 HH11 ARG A 62 -8.898 -11.315 -10.380 1.00 3.87 H new ATOM 0 HH12 ARG A 62 -8.466 -10.277 -11.743 1.00 3.87 H new ATOM 0 HH21 ARG A 62 -5.862 -8.636 -10.027 1.00 4.75 H new ATOM 0 HH22 ARG A 62 -6.759 -8.770 -11.543 1.00 4.75 H new ATOM 670 N ARG A 63 -7.458 -14.157 -6.160 1.00 1.67 N ATOM 671 CA ARG A 63 -6.516 -15.206 -6.507 1.00 1.61 C ATOM 672 C ARG A 63 -5.133 -14.608 -6.742 1.00 1.14 C ATOM 673 O ARG A 63 -4.114 -15.264 -6.526 1.00 1.24 O ATOM 674 CB ARG A 63 -6.990 -15.956 -7.757 1.00 1.82 C ATOM 675 CG ARG A 63 -7.170 -15.060 -8.973 1.00 1.69 C ATOM 676 CD ARG A 63 -7.901 -15.777 -10.096 1.00 1.85 C ATOM 677 NE ARG A 63 -9.290 -15.342 -10.213 1.00 2.48 N ATOM 678 CZ ARG A 63 -10.187 -15.926 -11.005 1.00 3.21 C ATOM 679 NH1 ARG A 63 -9.843 -16.966 -11.753 1.00 3.44 N ATOM 680 NH2 ARG A 63 -11.433 -15.468 -11.049 1.00 4.15 N ATOM 0 H ARG A 63 -7.843 -13.657 -6.962 1.00 1.67 H new ATOM 0 HA ARG A 63 -6.458 -15.914 -5.680 1.00 1.61 H new ATOM 0 HB2 ARG A 63 -6.270 -16.738 -7.996 1.00 1.82 H new ATOM 0 HB3 ARG A 63 -7.936 -16.450 -7.537 1.00 1.82 H new ATOM 0 HG2 ARG A 63 -7.727 -14.167 -8.688 1.00 1.69 H new ATOM 0 HG3 ARG A 63 -6.194 -14.728 -9.328 1.00 1.69 H new ATOM 0 HD2 ARG A 63 -7.384 -15.595 -11.038 1.00 1.85 H new ATOM 0 HD3 ARG A 63 -7.872 -16.852 -9.919 1.00 1.85 H new ATOM 0 HE ARG A 63 -9.591 -14.543 -9.655 1.00 2.48 H new ATOM 0 HH11 ARG A 63 -8.888 -17.322 -11.723 1.00 3.44 H new ATOM 0 HH12 ARG A 63 -10.534 -17.410 -12.358 1.00 3.44 H new ATOM 0 HH21 ARG A 63 -11.703 -14.669 -10.476 1.00 4.15 H new ATOM 0 HH22 ARG A 63 -12.120 -15.916 -11.656 1.00 4.15 H new ATOM 694 N ASP A 64 -5.112 -13.354 -7.195 1.00 0.85 N ATOM 695 CA ASP A 64 -3.859 -12.657 -7.472 1.00 0.59 C ATOM 696 C ASP A 64 -3.585 -11.545 -6.454 1.00 0.48 C ATOM 697 O ASP A 64 -3.336 -10.400 -6.830 1.00 0.41 O ATOM 698 CB ASP A 64 -3.883 -12.076 -8.886 1.00 0.88 C ATOM 699 CG ASP A 64 -2.502 -11.685 -9.376 1.00 1.20 C ATOM 700 OD1 ASP A 64 -1.508 -12.092 -8.737 1.00 1.49 O ATOM 701 OD2 ASP A 64 -2.415 -10.972 -10.398 1.00 1.70 O ATOM 0 H ASP A 64 -5.950 -12.801 -7.377 1.00 0.85 H new ATOM 0 HA ASP A 64 -3.053 -13.386 -7.390 1.00 0.59 H new ATOM 0 HB2 ASP A 64 -4.314 -12.808 -9.569 1.00 0.88 H new ATOM 0 HB3 ASP A 64 -4.533 -11.201 -8.905 1.00 0.88 H new ATOM 706 N ASP A 65 -3.629 -11.883 -5.166 1.00 0.52 N ATOM 707 CA ASP A 65 -3.380 -10.898 -4.110 1.00 0.47 C ATOM 708 C ASP A 65 -1.999 -10.279 -4.271 1.00 0.40 C ATOM 709 O ASP A 65 -1.785 -9.122 -3.914 1.00 0.34 O ATOM 710 CB ASP A 65 -3.495 -11.552 -2.729 1.00 0.60 C ATOM 711 CG ASP A 65 -4.691 -12.476 -2.619 1.00 1.83 C ATOM 712 OD1 ASP A 65 -5.723 -12.191 -3.257 1.00 2.74 O ATOM 713 OD2 ASP A 65 -4.594 -13.488 -1.890 1.00 2.36 O ATOM 0 H ASP A 65 -3.833 -12.824 -4.828 1.00 0.52 H new ATOM 0 HA ASP A 65 -4.131 -10.113 -4.195 1.00 0.47 H new ATOM 0 HB2 ASP A 65 -2.585 -12.115 -2.521 1.00 0.60 H new ATOM 0 HB3 ASP A 65 -3.570 -10.775 -1.968 1.00 0.60 H new ATOM 718 N ALA A 66 -1.062 -11.045 -4.817 1.00 0.47 N ATOM 719 CA ALA A 66 0.289 -10.542 -5.027 1.00 0.50 C ATOM 720 C ALA A 66 0.240 -9.254 -5.830 1.00 0.44 C ATOM 721 O ALA A 66 0.990 -8.314 -5.569 1.00 0.45 O ATOM 722 CB ALA A 66 1.149 -11.564 -5.739 1.00 0.63 C ATOM 0 H ALA A 66 -1.211 -12.008 -5.120 1.00 0.47 H new ATOM 0 HA ALA A 66 0.735 -10.346 -4.052 1.00 0.50 H new ATOM 0 HB1 ALA A 66 2.151 -11.160 -5.882 1.00 0.63 H new ATOM 0 HB2 ALA A 66 1.206 -12.473 -5.140 1.00 0.63 H new ATOM 0 HB3 ALA A 66 0.710 -11.796 -6.709 1.00 0.63 H new ATOM 728 N SER A 67 -0.668 -9.214 -6.801 1.00 0.41 N ATOM 729 CA SER A 67 -0.846 -8.035 -7.635 1.00 0.40 C ATOM 730 C SER A 67 -1.064 -6.823 -6.753 1.00 0.32 C ATOM 731 O SER A 67 -0.451 -5.775 -6.945 1.00 0.36 O ATOM 732 CB SER A 67 -2.041 -8.225 -8.560 1.00 0.39 C ATOM 733 OG SER A 67 -2.104 -7.199 -9.535 1.00 0.44 O ATOM 0 H SER A 67 -1.292 -9.988 -7.028 1.00 0.41 H new ATOM 0 HA SER A 67 0.047 -7.886 -8.242 1.00 0.40 H new ATOM 0 HB2 SER A 67 -1.972 -9.195 -9.053 1.00 0.39 H new ATOM 0 HB3 SER A 67 -2.960 -8.230 -7.974 1.00 0.39 H new ATOM 0 HG SER A 67 -2.662 -6.465 -9.202 1.00 0.44 H new ATOM 739 N ARG A 68 -1.926 -6.994 -5.759 1.00 0.28 N ATOM 740 CA ARG A 68 -2.208 -5.926 -4.812 1.00 0.24 C ATOM 741 C ARG A 68 -0.901 -5.445 -4.207 1.00 0.22 C ATOM 742 O ARG A 68 -0.492 -4.301 -4.402 1.00 0.29 O ATOM 743 CB ARG A 68 -3.144 -6.417 -3.709 1.00 0.25 C ATOM 744 CG ARG A 68 -3.412 -5.374 -2.639 1.00 0.40 C ATOM 745 CD ARG A 68 -2.437 -5.492 -1.481 1.00 0.67 C ATOM 746 NE ARG A 68 -2.587 -6.761 -0.775 1.00 1.77 N ATOM 747 CZ ARG A 68 -1.600 -7.376 -0.126 1.00 2.72 C ATOM 748 NH1 ARG A 68 -0.390 -6.834 -0.073 1.00 3.09 N ATOM 749 NH2 ARG A 68 -1.826 -8.533 0.479 1.00 3.77 N ATOM 0 H ARG A 68 -2.440 -7.859 -5.589 1.00 0.28 H new ATOM 0 HA ARG A 68 -2.699 -5.105 -5.334 1.00 0.24 H new ATOM 0 HB2 ARG A 68 -4.091 -6.721 -4.155 1.00 0.25 H new ATOM 0 HB3 ARG A 68 -2.712 -7.302 -3.243 1.00 0.25 H new ATOM 0 HG2 ARG A 68 -3.339 -4.378 -3.076 1.00 0.40 H new ATOM 0 HG3 ARG A 68 -4.431 -5.486 -2.269 1.00 0.40 H new ATOM 0 HD2 ARG A 68 -1.417 -5.402 -1.854 1.00 0.67 H new ATOM 0 HD3 ARG A 68 -2.597 -4.668 -0.786 1.00 0.67 H new ATOM 0 HE ARG A 68 -3.506 -7.204 -0.779 1.00 1.77 H new ATOM 0 HH11 ARG A 68 -0.211 -5.940 -0.531 1.00 3.09 H new ATOM 0 HH12 ARG A 68 0.361 -7.311 0.426 1.00 3.09 H new ATOM 0 HH21 ARG A 68 -2.755 -8.952 0.447 1.00 3.77 H new ATOM 0 HH22 ARG A 68 -1.071 -9.005 0.976 1.00 3.77 H new ATOM 763 N GLU A 69 -0.240 -6.349 -3.484 1.00 0.22 N ATOM 764 CA GLU A 69 1.037 -6.046 -2.866 1.00 0.21 C ATOM 765 C GLU A 69 1.943 -5.378 -3.889 1.00 0.19 C ATOM 766 O GLU A 69 2.514 -4.318 -3.635 1.00 0.22 O ATOM 767 CB GLU A 69 1.672 -7.336 -2.339 1.00 0.27 C ATOM 768 CG GLU A 69 2.986 -7.120 -1.619 1.00 0.28 C ATOM 769 CD GLU A 69 3.326 -8.257 -0.675 1.00 0.36 C ATOM 770 OE1 GLU A 69 3.501 -9.397 -1.156 1.00 0.79 O ATOM 771 OE2 GLU A 69 3.414 -8.009 0.546 1.00 0.43 O ATOM 0 H GLU A 69 -0.574 -7.298 -3.316 1.00 0.22 H new ATOM 0 HA GLU A 69 0.892 -5.365 -2.027 1.00 0.21 H new ATOM 0 HB2 GLU A 69 0.972 -7.823 -1.660 1.00 0.27 H new ATOM 0 HB3 GLU A 69 1.834 -8.018 -3.174 1.00 0.27 H new ATOM 0 HG2 GLU A 69 3.785 -7.010 -2.353 1.00 0.28 H new ATOM 0 HG3 GLU A 69 2.939 -6.187 -1.057 1.00 0.28 H new ATOM 778 N GLU A 70 2.037 -5.996 -5.063 1.00 0.27 N ATOM 779 CA GLU A 70 2.839 -5.465 -6.155 1.00 0.29 C ATOM 780 C GLU A 70 2.454 -4.016 -6.439 1.00 0.27 C ATOM 781 O GLU A 70 3.280 -3.113 -6.325 1.00 0.28 O ATOM 782 CB GLU A 70 2.643 -6.319 -7.409 1.00 0.35 C ATOM 783 CG GLU A 70 3.820 -6.265 -8.365 1.00 0.42 C ATOM 784 CD GLU A 70 5.023 -7.033 -7.849 1.00 0.64 C ATOM 785 OE1 GLU A 70 4.958 -8.281 -7.807 1.00 1.27 O ATOM 786 OE2 GLU A 70 6.027 -6.386 -7.486 1.00 1.11 O ATOM 0 H GLU A 70 1.562 -6.872 -5.281 1.00 0.27 H new ATOM 0 HA GLU A 70 3.890 -5.495 -5.867 1.00 0.29 H new ATOM 0 HB2 GLU A 70 2.473 -7.354 -7.112 1.00 0.35 H new ATOM 0 HB3 GLU A 70 1.746 -5.985 -7.930 1.00 0.35 H new ATOM 0 HG2 GLU A 70 3.519 -6.673 -9.330 1.00 0.42 H new ATOM 0 HG3 GLU A 70 4.101 -5.225 -8.532 1.00 0.42 H new ATOM 793 N THR A 71 1.191 -3.794 -6.803 1.00 0.27 N ATOM 794 CA THR A 71 0.718 -2.440 -7.088 1.00 0.27 C ATOM 795 C THR A 71 1.093 -1.505 -5.946 1.00 0.23 C ATOM 796 O THR A 71 1.620 -0.417 -6.170 1.00 0.28 O ATOM 797 CB THR A 71 -0.798 -2.407 -7.290 1.00 0.28 C ATOM 798 OG1 THR A 71 -1.170 -3.120 -8.456 1.00 0.35 O ATOM 799 CG2 THR A 71 -1.336 -0.996 -7.412 1.00 0.31 C ATOM 0 H THR A 71 0.486 -4.523 -6.906 1.00 0.27 H new ATOM 0 HA THR A 71 1.196 -2.110 -8.010 1.00 0.27 H new ATOM 0 HB THR A 71 -1.227 -2.874 -6.403 1.00 0.28 H new ATOM 0 HG1 THR A 71 -2.017 -3.587 -8.298 1.00 0.35 H new ATOM 0 HG21 THR A 71 -2.416 -1.029 -7.554 1.00 0.31 H new ATOM 0 HG22 THR A 71 -1.106 -0.439 -6.503 1.00 0.31 H new ATOM 0 HG23 THR A 71 -0.873 -0.503 -8.267 1.00 0.31 H new ATOM 807 N ALA A 72 0.822 -1.936 -4.719 1.00 0.16 N ATOM 808 CA ALA A 72 1.145 -1.132 -3.555 1.00 0.15 C ATOM 809 C ALA A 72 2.609 -0.709 -3.609 1.00 0.17 C ATOM 810 O ALA A 72 2.940 0.454 -3.381 1.00 0.23 O ATOM 811 CB ALA A 72 0.824 -1.888 -2.273 1.00 0.16 C ATOM 0 H ALA A 72 0.382 -2.832 -4.509 1.00 0.16 H new ATOM 0 HA ALA A 72 0.531 -0.231 -3.560 1.00 0.15 H new ATOM 0 HB1 ALA A 72 1.074 -1.267 -1.412 1.00 0.16 H new ATOM 0 HB2 ALA A 72 -0.238 -2.130 -2.250 1.00 0.16 H new ATOM 0 HB3 ALA A 72 1.407 -2.808 -2.238 1.00 0.16 H new ATOM 817 N HIS A 73 3.480 -1.658 -3.953 1.00 0.17 N ATOM 818 CA HIS A 73 4.903 -1.363 -4.083 1.00 0.23 C ATOM 819 C HIS A 73 5.072 -0.215 -5.070 1.00 0.25 C ATOM 820 O HIS A 73 5.789 0.753 -4.812 1.00 0.32 O ATOM 821 CB HIS A 73 5.685 -2.587 -4.576 1.00 0.27 C ATOM 822 CG HIS A 73 6.017 -3.578 -3.503 1.00 0.28 C ATOM 823 ND1 HIS A 73 7.165 -3.508 -2.744 1.00 0.33 N ATOM 824 CD2 HIS A 73 5.351 -4.675 -3.067 1.00 0.28 C ATOM 825 CE1 HIS A 73 7.191 -4.514 -1.889 1.00 0.35 C ATOM 826 NE2 HIS A 73 6.103 -5.236 -2.064 1.00 0.31 N ATOM 0 H HIS A 73 3.227 -2.627 -4.144 1.00 0.17 H new ATOM 0 HA HIS A 73 5.297 -1.089 -3.104 1.00 0.23 H new ATOM 0 HB2 HIS A 73 5.103 -3.088 -5.350 1.00 0.27 H new ATOM 0 HB3 HIS A 73 6.611 -2.249 -5.042 1.00 0.27 H new ATOM 0 HD1 HIS A 73 7.884 -2.790 -2.829 1.00 0.33 H new ATOM 0 HD2 HIS A 73 4.405 -5.040 -3.439 1.00 0.28 H new ATOM 0 HE1 HIS A 73 7.971 -4.711 -1.169 1.00 0.35 H new ATOM 834 N LYS A 74 4.383 -0.337 -6.204 1.00 0.23 N ATOM 835 CA LYS A 74 4.419 0.674 -7.250 1.00 0.28 C ATOM 836 C LYS A 74 3.940 2.019 -6.728 1.00 0.31 C ATOM 837 O LYS A 74 4.581 3.046 -6.942 1.00 0.54 O ATOM 838 CB LYS A 74 3.552 0.232 -8.429 1.00 0.37 C ATOM 839 CG LYS A 74 4.206 -0.833 -9.294 1.00 0.58 C ATOM 840 CD LYS A 74 3.439 -2.143 -9.268 1.00 0.64 C ATOM 841 CE LYS A 74 2.556 -2.292 -10.496 1.00 1.29 C ATOM 842 NZ LYS A 74 1.375 -3.162 -10.242 1.00 1.78 N ATOM 0 H LYS A 74 3.788 -1.137 -6.419 1.00 0.23 H new ATOM 0 HA LYS A 74 5.451 0.787 -7.581 1.00 0.28 H new ATOM 0 HB2 LYS A 74 2.604 -0.150 -8.050 1.00 0.37 H new ATOM 0 HB3 LYS A 74 3.322 1.100 -9.047 1.00 0.37 H new ATOM 0 HG2 LYS A 74 4.274 -0.474 -10.321 1.00 0.58 H new ATOM 0 HG3 LYS A 74 5.226 -1.004 -8.948 1.00 0.58 H new ATOM 0 HD2 LYS A 74 4.140 -2.976 -9.219 1.00 0.64 H new ATOM 0 HD3 LYS A 74 2.825 -2.189 -8.369 1.00 0.64 H new ATOM 0 HE2 LYS A 74 2.216 -1.308 -10.818 1.00 1.29 H new ATOM 0 HE3 LYS A 74 3.143 -2.710 -11.314 1.00 1.29 H new ATOM 0 HZ1 LYS A 74 1.165 -3.720 -11.094 1.00 1.78 H new ATOM 0 HZ2 LYS A 74 1.581 -3.804 -9.450 1.00 1.78 H new ATOM 0 HZ3 LYS A 74 0.553 -2.571 -10.004 1.00 1.78 H new ATOM 856 N VAL A 75 2.809 2.007 -6.038 1.00 0.21 N ATOM 857 CA VAL A 75 2.250 3.228 -5.486 1.00 0.21 C ATOM 858 C VAL A 75 3.200 3.839 -4.464 1.00 0.21 C ATOM 859 O VAL A 75 3.644 4.977 -4.617 1.00 0.29 O ATOM 860 CB VAL A 75 0.886 2.969 -4.834 1.00 0.20 C ATOM 861 CG1 VAL A 75 0.280 4.265 -4.317 1.00 0.24 C ATOM 862 CG2 VAL A 75 -0.031 2.297 -5.840 1.00 0.21 C ATOM 0 H VAL A 75 2.263 1.167 -5.848 1.00 0.21 H new ATOM 0 HA VAL A 75 2.113 3.928 -6.310 1.00 0.21 H new ATOM 0 HB VAL A 75 1.016 2.307 -3.978 1.00 0.20 H new ATOM 0 HG11 VAL A 75 -0.687 4.057 -3.859 1.00 0.24 H new ATOM 0 HG12 VAL A 75 0.945 4.707 -3.576 1.00 0.24 H new ATOM 0 HG13 VAL A 75 0.147 4.960 -5.146 1.00 0.24 H new ATOM 0 HG21 VAL A 75 -1.002 2.111 -5.380 1.00 0.21 H new ATOM 0 HG22 VAL A 75 -0.158 2.946 -6.707 1.00 0.21 H new ATOM 0 HG23 VAL A 75 0.408 1.351 -6.157 1.00 0.21 H new ATOM 872 N ALA A 76 3.509 3.073 -3.424 1.00 0.14 N ATOM 873 CA ALA A 76 4.409 3.533 -2.371 1.00 0.16 C ATOM 874 C ALA A 76 5.639 4.211 -2.954 1.00 0.19 C ATOM 875 O ALA A 76 6.024 5.298 -2.523 1.00 0.24 O ATOM 876 CB ALA A 76 4.811 2.370 -1.484 1.00 0.16 C ATOM 0 H ALA A 76 3.149 2.129 -3.287 1.00 0.14 H new ATOM 0 HA ALA A 76 3.879 4.270 -1.768 1.00 0.16 H new ATOM 0 HB1 ALA A 76 5.482 2.724 -0.702 1.00 0.16 H new ATOM 0 HB2 ALA A 76 3.921 1.935 -1.029 1.00 0.16 H new ATOM 0 HB3 ALA A 76 5.319 1.614 -2.083 1.00 0.16 H new ATOM 882 N TRP A 77 6.245 3.570 -3.942 1.00 0.18 N ATOM 883 CA TRP A 77 7.422 4.131 -4.584 1.00 0.23 C ATOM 884 C TRP A 77 7.094 5.500 -5.161 1.00 0.26 C ATOM 885 O TRP A 77 7.882 6.434 -5.039 1.00 0.30 O ATOM 886 CB TRP A 77 7.956 3.192 -5.662 1.00 0.26 C ATOM 887 CG TRP A 77 9.038 2.300 -5.143 1.00 0.25 C ATOM 888 CD1 TRP A 77 8.976 0.952 -5.004 1.00 0.32 C ATOM 889 CD2 TRP A 77 10.331 2.696 -4.672 1.00 0.29 C ATOM 890 NE1 TRP A 77 10.155 0.472 -4.485 1.00 0.32 N ATOM 891 CE2 TRP A 77 11.004 1.526 -4.273 1.00 0.30 C ATOM 892 CE3 TRP A 77 10.988 3.924 -4.553 1.00 0.43 C ATOM 893 CZ2 TRP A 77 12.299 1.547 -3.761 1.00 0.38 C ATOM 894 CZ3 TRP A 77 12.274 3.945 -4.047 1.00 0.54 C ATOM 895 CH2 TRP A 77 12.918 2.764 -3.656 1.00 0.50 C ATOM 0 H TRP A 77 5.944 2.669 -4.313 1.00 0.18 H new ATOM 0 HA TRP A 77 8.206 4.249 -3.836 1.00 0.23 H new ATOM 0 HB2 TRP A 77 7.139 2.583 -6.049 1.00 0.26 H new ATOM 0 HB3 TRP A 77 8.339 3.779 -6.497 1.00 0.26 H new ATOM 0 HD1 TRP A 77 8.123 0.343 -5.264 1.00 0.32 H new ATOM 0 HE1 TRP A 77 10.363 -0.507 -4.290 1.00 0.32 H new ATOM 0 HE3 TRP A 77 10.500 4.840 -4.851 1.00 0.43 H new ATOM 0 HZ2 TRP A 77 12.796 0.637 -3.458 1.00 0.38 H new ATOM 0 HZ3 TRP A 77 12.791 4.888 -3.951 1.00 0.54 H new ATOM 0 HH2 TRP A 77 13.923 2.814 -3.264 1.00 0.50 H new ATOM 906 N ALA A 78 5.914 5.625 -5.768 1.00 0.24 N ATOM 907 CA ALA A 78 5.486 6.900 -6.330 1.00 0.27 C ATOM 908 C ALA A 78 5.637 7.998 -5.277 1.00 0.29 C ATOM 909 O ALA A 78 6.169 9.074 -5.553 1.00 0.39 O ATOM 910 CB ALA A 78 4.049 6.816 -6.825 1.00 0.27 C ATOM 0 H ALA A 78 5.244 4.864 -5.881 1.00 0.24 H new ATOM 0 HA ALA A 78 6.116 7.142 -7.186 1.00 0.27 H new ATOM 0 HB1 ALA A 78 3.750 7.779 -7.240 1.00 0.27 H new ATOM 0 HB2 ALA A 78 3.974 6.049 -7.596 1.00 0.27 H new ATOM 0 HB3 ALA A 78 3.392 6.560 -5.994 1.00 0.27 H new ATOM 916 N ALA A 79 5.192 7.694 -4.059 1.00 0.24 N ATOM 917 CA ALA A 79 5.303 8.619 -2.947 1.00 0.24 C ATOM 918 C ALA A 79 6.772 8.872 -2.654 1.00 0.25 C ATOM 919 O ALA A 79 7.208 10.015 -2.522 1.00 0.32 O ATOM 920 CB ALA A 79 4.598 8.043 -1.728 1.00 0.23 C ATOM 0 H ALA A 79 4.749 6.806 -3.823 1.00 0.24 H new ATOM 0 HA ALA A 79 4.827 9.566 -3.201 1.00 0.24 H new ATOM 0 HB1 ALA A 79 4.684 8.741 -0.895 1.00 0.23 H new ATOM 0 HB2 ALA A 79 3.545 7.881 -1.959 1.00 0.23 H new ATOM 0 HB3 ALA A 79 5.060 7.094 -1.455 1.00 0.23 H new ATOM 926 N VAL A 80 7.532 7.787 -2.572 1.00 0.21 N ATOM 927 CA VAL A 80 8.951 7.865 -2.318 1.00 0.22 C ATOM 928 C VAL A 80 9.639 8.706 -3.390 1.00 0.26 C ATOM 929 O VAL A 80 10.414 9.602 -3.076 1.00 0.31 O ATOM 930 CB VAL A 80 9.575 6.460 -2.248 1.00 0.19 C ATOM 931 CG1 VAL A 80 11.069 6.554 -2.009 1.00 0.19 C ATOM 932 CG2 VAL A 80 8.910 5.655 -1.143 1.00 0.20 C ATOM 0 H VAL A 80 7.177 6.837 -2.680 1.00 0.21 H new ATOM 0 HA VAL A 80 9.098 8.348 -1.352 1.00 0.22 H new ATOM 0 HB VAL A 80 9.413 5.955 -3.200 1.00 0.19 H new ATOM 0 HG11 VAL A 80 11.494 5.551 -1.962 1.00 0.19 H new ATOM 0 HG12 VAL A 80 11.534 7.107 -2.825 1.00 0.19 H new ATOM 0 HG13 VAL A 80 11.255 7.071 -1.068 1.00 0.19 H new ATOM 0 HG21 VAL A 80 9.356 4.661 -1.098 1.00 0.20 H new ATOM 0 HG22 VAL A 80 9.053 6.160 -0.188 1.00 0.20 H new ATOM 0 HG23 VAL A 80 7.844 5.565 -1.350 1.00 0.20 H new ATOM 942 N LYS A 81 9.345 8.432 -4.657 1.00 0.25 N ATOM 943 CA LYS A 81 9.938 9.191 -5.752 1.00 0.31 C ATOM 944 C LYS A 81 9.473 10.648 -5.717 1.00 0.40 C ATOM 945 O LYS A 81 10.070 11.516 -6.352 1.00 0.66 O ATOM 946 CB LYS A 81 9.574 8.555 -7.096 1.00 0.36 C ATOM 947 CG LYS A 81 10.262 7.223 -7.337 1.00 0.45 C ATOM 948 CD LYS A 81 9.777 6.553 -8.611 1.00 0.73 C ATOM 949 CE LYS A 81 10.110 5.068 -8.616 1.00 0.68 C ATOM 950 NZ LYS A 81 10.780 4.645 -9.878 1.00 1.55 N ATOM 0 H LYS A 81 8.704 7.695 -4.950 1.00 0.25 H new ATOM 0 HA LYS A 81 11.021 9.172 -5.633 1.00 0.31 H new ATOM 0 HB2 LYS A 81 8.494 8.412 -7.142 1.00 0.36 H new ATOM 0 HB3 LYS A 81 9.838 9.243 -7.899 1.00 0.36 H new ATOM 0 HG2 LYS A 81 11.339 7.377 -7.396 1.00 0.45 H new ATOM 0 HG3 LYS A 81 10.081 6.563 -6.489 1.00 0.45 H new ATOM 0 HD2 LYS A 81 8.699 6.687 -8.707 1.00 0.73 H new ATOM 0 HD3 LYS A 81 10.236 7.034 -9.475 1.00 0.73 H new ATOM 0 HE2 LYS A 81 10.757 4.840 -7.769 1.00 0.68 H new ATOM 0 HE3 LYS A 81 9.195 4.492 -8.482 1.00 0.68 H new ATOM 0 HZ1 LYS A 81 10.988 3.627 -9.836 1.00 1.55 H new ATOM 0 HZ2 LYS A 81 10.153 4.838 -10.685 1.00 1.55 H new ATOM 0 HZ3 LYS A 81 11.667 5.175 -9.994 1.00 1.55 H new ATOM 964 N HIS A 82 8.405 10.907 -4.963 1.00 0.32 N ATOM 965 CA HIS A 82 7.864 12.255 -4.834 1.00 0.37 C ATOM 966 C HIS A 82 8.587 13.023 -3.734 1.00 0.61 C ATOM 967 O HIS A 82 9.049 14.144 -3.940 1.00 1.20 O ATOM 968 CB HIS A 82 6.366 12.196 -4.522 1.00 0.54 C ATOM 969 CG HIS A 82 5.586 13.331 -5.110 1.00 0.67 C ATOM 970 ND1 HIS A 82 5.678 13.704 -6.433 1.00 1.21 N ATOM 971 CD2 HIS A 82 4.692 14.177 -4.546 1.00 1.16 C ATOM 972 CE1 HIS A 82 4.877 14.730 -6.659 1.00 1.10 C ATOM 973 NE2 HIS A 82 4.268 15.036 -5.529 1.00 1.00 N ATOM 0 H HIS A 82 7.898 10.198 -4.432 1.00 0.32 H new ATOM 0 HA HIS A 82 8.014 12.774 -5.781 1.00 0.37 H new ATOM 0 HB2 HIS A 82 5.962 11.256 -4.897 1.00 0.54 H new ATOM 0 HB3 HIS A 82 6.228 12.193 -3.441 1.00 0.54 H new ATOM 0 HD2 HIS A 82 4.372 14.176 -3.514 1.00 1.16 H new ATOM 0 HE1 HIS A 82 4.744 15.232 -7.606 1.00 1.10 H new ATOM 0 HE2 HIS A 82 3.591 15.789 -5.406 1.00 1.00 H new ATOM 981 N GLU A 83 8.677 12.405 -2.563 1.00 0.36 N ATOM 982 CA GLU A 83 9.340 13.019 -1.416 1.00 0.48 C ATOM 983 C GLU A 83 10.818 12.652 -1.372 1.00 0.45 C ATOM 984 O GLU A 83 11.587 13.247 -0.624 1.00 0.86 O ATOM 985 CB GLU A 83 8.650 12.591 -0.121 1.00 0.65 C ATOM 986 CG GLU A 83 7.155 12.390 -0.284 1.00 0.70 C ATOM 987 CD GLU A 83 6.350 12.909 0.892 1.00 0.99 C ATOM 988 OE1 GLU A 83 6.876 13.756 1.646 1.00 1.34 O ATOM 989 OE2 GLU A 83 5.192 12.469 1.059 1.00 1.20 O ATOM 0 H GLU A 83 8.298 11.476 -2.381 1.00 0.36 H new ATOM 0 HA GLU A 83 9.266 14.101 -1.520 1.00 0.48 H new ATOM 0 HB2 GLU A 83 9.099 11.663 0.234 1.00 0.65 H new ATOM 0 HB3 GLU A 83 8.828 13.345 0.646 1.00 0.65 H new ATOM 0 HG2 GLU A 83 6.824 12.893 -1.193 1.00 0.70 H new ATOM 0 HG3 GLU A 83 6.950 11.328 -0.416 1.00 0.70 H new ATOM 996 N TYR A 84 11.203 11.656 -2.164 1.00 0.32 N ATOM 997 CA TYR A 84 12.589 11.202 -2.205 1.00 0.35 C ATOM 998 C TYR A 84 13.065 10.988 -3.642 1.00 0.39 C ATOM 999 O TYR A 84 12.292 10.601 -4.519 1.00 0.45 O ATOM 1000 CB TYR A 84 12.746 9.920 -1.380 1.00 0.30 C ATOM 1001 CG TYR A 84 12.709 10.179 0.109 1.00 0.26 C ATOM 1002 CD1 TYR A 84 11.500 10.340 0.771 1.00 0.29 C ATOM 1003 CD2 TYR A 84 13.880 10.294 0.843 1.00 0.36 C ATOM 1004 CE1 TYR A 84 11.461 10.608 2.126 1.00 0.32 C ATOM 1005 CE2 TYR A 84 13.848 10.569 2.196 1.00 0.36 C ATOM 1006 CZ TYR A 84 12.638 10.724 2.833 1.00 0.29 C ATOM 1007 OH TYR A 84 12.605 11.008 4.180 1.00 0.36 O ATOM 0 H TYR A 84 10.575 11.148 -2.786 1.00 0.32 H new ATOM 0 HA TYR A 84 13.216 11.980 -1.768 1.00 0.35 H new ATOM 0 HB2 TYR A 84 11.951 9.223 -1.644 1.00 0.30 H new ATOM 0 HB3 TYR A 84 13.690 9.439 -1.638 1.00 0.30 H new ATOM 0 HD1 TYR A 84 10.576 10.255 0.219 1.00 0.29 H new ATOM 0 HD2 TYR A 84 14.832 10.167 0.349 1.00 0.36 H new ATOM 0 HE1 TYR A 84 10.512 10.726 2.629 1.00 0.32 H new ATOM 0 HE2 TYR A 84 14.769 10.662 2.752 1.00 0.36 H new ATOM 0 HH TYR A 84 13.520 11.054 4.527 1.00 0.36 H new ATOM 1017 N ALA A 85 14.349 11.253 -3.862 1.00 0.44 N ATOM 1018 CA ALA A 85 14.961 11.103 -5.180 1.00 0.51 C ATOM 1019 C ALA A 85 16.151 10.151 -5.135 1.00 0.64 C ATOM 1020 O ALA A 85 16.852 10.077 -4.128 1.00 0.68 O ATOM 1021 CB ALA A 85 15.405 12.460 -5.705 1.00 0.52 C ATOM 0 H ALA A 85 14.991 11.575 -3.138 1.00 0.44 H new ATOM 0 HA ALA A 85 14.214 10.679 -5.851 1.00 0.51 H new ATOM 0 HB1 ALA A 85 15.860 12.339 -6.688 1.00 0.52 H new ATOM 0 HB2 ALA A 85 14.541 13.120 -5.784 1.00 0.52 H new ATOM 0 HB3 ALA A 85 16.132 12.895 -5.020 1.00 0.52 H new ATOM 1027 N LYS A 86 16.403 9.456 -6.242 1.00 0.80 N ATOM 1028 CA LYS A 86 17.542 8.550 -6.319 1.00 1.00 C ATOM 1029 C LYS A 86 18.736 9.291 -6.904 1.00 1.41 C ATOM 1030 O LYS A 86 18.641 9.884 -7.979 1.00 1.94 O ATOM 1031 CB LYS A 86 17.217 7.317 -7.171 1.00 1.31 C ATOM 1032 CG LYS A 86 18.135 6.133 -6.903 1.00 1.31 C ATOM 1033 CD LYS A 86 17.647 4.874 -7.603 1.00 1.52 C ATOM 1034 CE LYS A 86 18.394 4.629 -8.906 1.00 2.11 C ATOM 1035 NZ LYS A 86 18.908 3.234 -9.002 1.00 3.09 N ATOM 0 H LYS A 86 15.838 9.503 -7.090 1.00 0.80 H new ATOM 0 HA LYS A 86 17.779 8.205 -5.313 1.00 1.00 H new ATOM 0 HB2 LYS A 86 16.186 7.017 -6.983 1.00 1.31 H new ATOM 0 HB3 LYS A 86 17.283 7.586 -8.225 1.00 1.31 H new ATOM 0 HG2 LYS A 86 19.143 6.370 -7.242 1.00 1.31 H new ATOM 0 HG3 LYS A 86 18.193 5.953 -5.830 1.00 1.31 H new ATOM 0 HD2 LYS A 86 17.777 4.017 -6.942 1.00 1.52 H new ATOM 0 HD3 LYS A 86 16.580 4.961 -7.806 1.00 1.52 H new ATOM 0 HE2 LYS A 86 17.730 4.829 -9.747 1.00 2.11 H new ATOM 0 HE3 LYS A 86 19.227 5.328 -8.983 1.00 2.11 H new ATOM 0 HZ1 LYS A 86 19.947 3.249 -9.043 1.00 3.09 H new ATOM 0 HZ2 LYS A 86 18.602 2.693 -8.168 1.00 3.09 H new ATOM 0 HZ3 LYS A 86 18.534 2.785 -9.862 1.00 3.09 H new ATOM 1049 N GLY A 87 19.858 9.271 -6.193 1.00 1.29 N ATOM 1050 CA GLY A 87 21.038 9.963 -6.671 1.00 1.77 C ATOM 1051 C GLY A 87 21.734 9.191 -7.766 1.00 2.25 C ATOM 1052 O GLY A 87 21.169 8.242 -8.307 1.00 2.39 O ATOM 0 H GLY A 87 19.970 8.791 -5.300 1.00 1.29 H new ATOM 0 HA2 GLY A 87 20.756 10.948 -7.043 1.00 1.77 H new ATOM 0 HA3 GLY A 87 21.728 10.121 -5.842 1.00 1.77 H new ATOM 1056 N ASP A 88 22.957 9.585 -8.107 1.00 2.65 N ATOM 1057 CA ASP A 88 23.704 8.904 -9.155 1.00 3.15 C ATOM 1058 C ASP A 88 24.082 7.477 -8.750 1.00 2.99 C ATOM 1059 O ASP A 88 25.037 6.910 -9.282 1.00 3.40 O ATOM 1060 CB ASP A 88 24.964 9.697 -9.502 1.00 3.64 C ATOM 1061 CG ASP A 88 25.773 10.066 -8.275 1.00 3.89 C ATOM 1062 OD1 ASP A 88 25.254 10.821 -7.426 1.00 4.30 O ATOM 1063 OD2 ASP A 88 26.927 9.602 -8.163 1.00 4.11 O ATOM 0 H ASP A 88 23.448 10.368 -7.675 1.00 2.65 H new ATOM 0 HA ASP A 88 23.058 8.841 -10.031 1.00 3.15 H new ATOM 0 HB2 ASP A 88 25.584 9.110 -10.179 1.00 3.64 H new ATOM 0 HB3 ASP A 88 24.683 10.605 -10.035 1.00 3.64 H new ATOM 1068 N ASP A 89 23.318 6.885 -7.831 1.00 2.50 N ATOM 1069 CA ASP A 89 23.560 5.526 -7.392 1.00 2.33 C ATOM 1070 C ASP A 89 22.216 4.829 -7.214 1.00 1.98 C ATOM 1071 O ASP A 89 21.208 5.273 -7.764 1.00 1.80 O ATOM 1072 CB ASP A 89 24.350 5.516 -6.083 1.00 2.17 C ATOM 1073 CG ASP A 89 25.593 6.383 -6.153 1.00 2.86 C ATOM 1074 OD1 ASP A 89 26.621 5.902 -6.675 1.00 3.11 O ATOM 1075 OD2 ASP A 89 25.538 7.539 -5.683 1.00 3.51 O ATOM 0 H ASP A 89 22.523 7.336 -7.378 1.00 2.50 H new ATOM 0 HA ASP A 89 24.153 4.997 -8.138 1.00 2.33 H new ATOM 0 HB2 ASP A 89 23.711 5.867 -5.273 1.00 2.17 H new ATOM 0 HB3 ASP A 89 24.637 4.492 -5.842 1.00 2.17 H new ATOM 1080 N ASP A 90 22.189 3.752 -6.445 1.00 2.01 N ATOM 1081 CA ASP A 90 20.946 3.035 -6.213 1.00 1.83 C ATOM 1082 C ASP A 90 20.383 3.371 -4.841 1.00 1.46 C ATOM 1083 O ASP A 90 19.835 2.514 -4.155 1.00 1.56 O ATOM 1084 CB ASP A 90 21.163 1.526 -6.346 1.00 2.05 C ATOM 1085 CG ASP A 90 20.976 1.039 -7.768 1.00 2.47 C ATOM 1086 OD1 ASP A 90 21.945 1.109 -8.553 1.00 2.98 O ATOM 1087 OD2 ASP A 90 19.861 0.583 -8.097 1.00 2.68 O ATOM 0 H ASP A 90 23.005 3.359 -5.975 1.00 2.01 H new ATOM 0 HA ASP A 90 20.225 3.348 -6.968 1.00 1.83 H new ATOM 0 HB2 ASP A 90 22.168 1.275 -6.008 1.00 2.05 H new ATOM 0 HB3 ASP A 90 20.467 1.002 -5.691 1.00 2.05 H new ATOM 1092 N LYS A 91 20.525 4.632 -4.455 1.00 1.26 N ATOM 1093 CA LYS A 91 20.032 5.104 -3.173 1.00 0.94 C ATOM 1094 C LYS A 91 19.162 6.336 -3.357 1.00 0.97 C ATOM 1095 O LYS A 91 19.254 7.024 -4.372 1.00 1.41 O ATOM 1096 CB LYS A 91 21.197 5.427 -2.255 1.00 1.05 C ATOM 1097 CG LYS A 91 21.584 4.275 -1.356 1.00 0.97 C ATOM 1098 CD LYS A 91 22.762 4.630 -0.465 1.00 1.26 C ATOM 1099 CE LYS A 91 23.989 4.995 -1.285 1.00 1.48 C ATOM 1100 NZ LYS A 91 25.251 4.574 -0.614 1.00 2.02 N ATOM 0 H LYS A 91 20.982 5.349 -5.018 1.00 1.26 H new ATOM 0 HA LYS A 91 19.429 4.316 -2.723 1.00 0.94 H new ATOM 0 HB2 LYS A 91 22.058 5.714 -2.859 1.00 1.05 H new ATOM 0 HB3 LYS A 91 20.938 6.289 -1.640 1.00 1.05 H new ATOM 0 HG2 LYS A 91 20.732 3.993 -0.738 1.00 0.97 H new ATOM 0 HG3 LYS A 91 21.837 3.407 -1.965 1.00 0.97 H new ATOM 0 HD2 LYS A 91 22.493 5.466 0.181 1.00 1.26 H new ATOM 0 HD3 LYS A 91 22.995 3.787 0.185 1.00 1.26 H new ATOM 0 HE2 LYS A 91 23.924 4.523 -2.265 1.00 1.48 H new ATOM 0 HE3 LYS A 91 24.008 6.072 -1.451 1.00 1.48 H new ATOM 0 HZ1 LYS A 91 26.064 4.841 -1.205 1.00 2.02 H new ATOM 0 HZ2 LYS A 91 25.326 5.044 0.311 1.00 2.02 H new ATOM 0 HZ3 LYS A 91 25.245 3.543 -0.479 1.00 2.02 H new ATOM 1114 N TRP A 92 18.307 6.600 -2.381 1.00 0.52 N ATOM 1115 CA TRP A 92 17.403 7.742 -2.457 1.00 0.45 C ATOM 1116 C TRP A 92 17.616 8.739 -1.319 1.00 0.43 C ATOM 1117 O TRP A 92 18.055 8.379 -0.227 1.00 0.52 O ATOM 1118 CB TRP A 92 15.952 7.258 -2.449 1.00 0.42 C ATOM 1119 CG TRP A 92 15.655 6.242 -3.509 1.00 0.49 C ATOM 1120 CD1 TRP A 92 16.086 4.951 -3.549 1.00 0.60 C ATOM 1121 CD2 TRP A 92 14.858 6.433 -4.683 1.00 0.53 C ATOM 1122 NE1 TRP A 92 15.608 4.323 -4.673 1.00 0.72 N ATOM 1123 CE2 TRP A 92 14.852 5.214 -5.386 1.00 0.68 C ATOM 1124 CE3 TRP A 92 14.151 7.517 -5.206 1.00 0.52 C ATOM 1125 CZ2 TRP A 92 14.163 5.050 -6.585 1.00 0.79 C ATOM 1126 CZ3 TRP A 92 13.470 7.355 -6.395 1.00 0.62 C ATOM 1127 CH2 TRP A 92 13.479 6.129 -7.073 1.00 0.75 C ATOM 0 H TRP A 92 18.218 6.044 -1.531 1.00 0.52 H new ATOM 0 HA TRP A 92 17.623 8.262 -3.390 1.00 0.45 H new ATOM 0 HB2 TRP A 92 15.726 6.830 -1.473 1.00 0.42 H new ATOM 0 HB3 TRP A 92 15.291 8.114 -2.582 1.00 0.42 H new ATOM 0 HD1 TRP A 92 16.714 4.487 -2.803 1.00 0.60 H new ATOM 0 HE1 TRP A 92 15.787 3.353 -4.933 1.00 0.72 H new ATOM 0 HE3 TRP A 92 14.137 8.465 -4.689 1.00 0.52 H new ATOM 0 HZ2 TRP A 92 14.169 4.106 -7.110 1.00 0.79 H new ATOM 0 HZ3 TRP A 92 12.921 8.187 -6.810 1.00 0.62 H new ATOM 0 HH2 TRP A 92 12.934 6.034 -8.001 1.00 0.75 H new ATOM 1138 N HIS A 93 17.265 9.995 -1.590 1.00 0.40 N ATOM 1139 CA HIS A 93 17.371 11.078 -0.614 1.00 0.48 C ATOM 1140 C HIS A 93 16.123 11.953 -0.712 1.00 0.48 C ATOM 1141 O HIS A 93 15.609 12.178 -1.807 1.00 0.46 O ATOM 1142 CB HIS A 93 18.634 11.909 -0.851 1.00 0.62 C ATOM 1143 CG HIS A 93 18.840 12.297 -2.282 1.00 0.75 C ATOM 1144 ND1 HIS A 93 18.815 13.605 -2.717 1.00 1.11 N ATOM 1145 CD2 HIS A 93 19.083 11.543 -3.380 1.00 0.83 C ATOM 1146 CE1 HIS A 93 19.031 13.641 -4.019 1.00 1.15 C ATOM 1147 NE2 HIS A 93 19.198 12.403 -4.446 1.00 0.95 N ATOM 0 H HIS A 93 16.898 10.291 -2.495 1.00 0.40 H new ATOM 0 HA HIS A 93 17.444 10.654 0.388 1.00 0.48 H new ATOM 0 HB2 HIS A 93 18.583 12.812 -0.243 1.00 0.62 H new ATOM 0 HB3 HIS A 93 19.500 11.343 -0.509 1.00 0.62 H new ATOM 0 HD2 HIS A 93 19.170 10.467 -3.412 1.00 0.83 H new ATOM 0 HE1 HIS A 93 19.065 14.531 -4.630 1.00 1.15 H new ATOM 0 HE2 HIS A 93 19.383 12.129 -5.411 1.00 0.95 H new ATOM 1155 N LYS A 94 15.602 12.407 0.425 1.00 0.49 N ATOM 1156 CA LYS A 94 14.376 13.203 0.416 1.00 0.48 C ATOM 1157 C LYS A 94 14.466 14.443 -0.452 1.00 0.49 C ATOM 1158 O LYS A 94 15.345 15.290 -0.283 1.00 0.51 O ATOM 1159 CB LYS A 94 13.935 13.613 1.815 1.00 0.58 C ATOM 1160 CG LYS A 94 12.428 13.834 1.898 1.00 0.57 C ATOM 1161 CD LYS A 94 12.004 14.326 3.269 1.00 0.75 C ATOM 1162 CE LYS A 94 10.519 14.097 3.507 1.00 0.86 C ATOM 1163 NZ LYS A 94 9.996 14.963 4.600 1.00 0.93 N ATOM 0 H LYS A 94 16.000 12.242 1.349 1.00 0.49 H new ATOM 0 HA LYS A 94 13.629 12.537 -0.016 1.00 0.48 H new ATOM 0 HB2 LYS A 94 14.228 12.842 2.528 1.00 0.58 H new ATOM 0 HB3 LYS A 94 14.452 14.528 2.104 1.00 0.58 H new ATOM 0 HG2 LYS A 94 12.125 14.559 1.142 1.00 0.57 H new ATOM 0 HG3 LYS A 94 11.911 12.902 1.671 1.00 0.57 H new ATOM 0 HD2 LYS A 94 12.581 13.810 4.037 1.00 0.75 H new ATOM 0 HD3 LYS A 94 12.229 15.388 3.361 1.00 0.75 H new ATOM 0 HE2 LYS A 94 9.968 14.298 2.588 1.00 0.86 H new ATOM 0 HE3 LYS A 94 10.348 13.050 3.759 1.00 0.86 H new ATOM 0 HZ1 LYS A 94 9.025 14.674 4.837 1.00 0.93 H new ATOM 0 HZ2 LYS A 94 10.601 14.865 5.440 1.00 0.93 H new ATOM 0 HZ3 LYS A 94 9.996 15.955 4.287 1.00 0.93 H new ATOM 1177 N LYS A 95 13.517 14.534 -1.371 1.00 0.52 N ATOM 1178 CA LYS A 95 13.409 15.652 -2.280 1.00 0.58 C ATOM 1179 C LYS A 95 12.602 16.779 -1.649 1.00 0.68 C ATOM 1180 O LYS A 95 12.833 17.960 -1.914 1.00 0.93 O ATOM 1181 CB LYS A 95 12.733 15.199 -3.554 1.00 0.56 C ATOM 1182 CG LYS A 95 13.718 14.767 -4.619 1.00 0.56 C ATOM 1183 CD LYS A 95 14.121 15.931 -5.502 1.00 0.65 C ATOM 1184 CE LYS A 95 13.398 15.883 -6.837 1.00 0.96 C ATOM 1185 NZ LYS A 95 14.214 16.472 -7.933 1.00 1.87 N ATOM 0 H LYS A 95 12.796 13.825 -1.504 1.00 0.52 H new ATOM 0 HA LYS A 95 14.410 16.022 -2.503 1.00 0.58 H new ATOM 0 HB2 LYS A 95 12.062 14.370 -3.329 1.00 0.56 H new ATOM 0 HB3 LYS A 95 12.118 16.011 -3.942 1.00 0.56 H new ATOM 0 HG2 LYS A 95 14.604 14.342 -4.147 1.00 0.56 H new ATOM 0 HG3 LYS A 95 13.274 13.981 -5.230 1.00 0.56 H new ATOM 0 HD2 LYS A 95 13.895 16.870 -4.996 1.00 0.65 H new ATOM 0 HD3 LYS A 95 15.198 15.909 -5.668 1.00 0.65 H new ATOM 0 HE2 LYS A 95 13.155 14.849 -7.081 1.00 0.96 H new ATOM 0 HE3 LYS A 95 12.454 16.422 -6.758 1.00 0.96 H new ATOM 0 HZ1 LYS A 95 13.685 16.420 -8.827 1.00 1.87 H new ATOM 0 HZ2 LYS A 95 14.425 17.466 -7.713 1.00 1.87 H new ATOM 0 HZ3 LYS A 95 15.104 15.942 -8.026 1.00 1.87 H new ATOM 1199 N SER A 96 11.653 16.388 -0.808 1.00 0.74 N ATOM 1200 CA SER A 96 10.790 17.335 -0.113 1.00 0.87 C ATOM 1201 C SER A 96 11.065 17.321 1.388 1.00 0.86 C ATOM 1202 O SER A 96 11.857 18.169 1.851 1.00 1.19 O ATOM 1203 CB SER A 96 9.320 17.009 -0.378 1.00 1.27 C ATOM 1204 OG SER A 96 8.601 18.169 -0.760 1.00 1.84 O ATOM 1205 OXT SER A 96 10.489 16.461 2.086 1.00 1.65 O ATOM 0 H SER A 96 11.460 15.411 -0.589 1.00 0.74 H new ATOM 0 HA SER A 96 11.007 18.333 -0.495 1.00 0.87 H new ATOM 0 HB2 SER A 96 9.247 16.257 -1.164 1.00 1.27 H new ATOM 0 HB3 SER A 96 8.873 16.579 0.518 1.00 1.27 H new ATOM 0 HG SER A 96 7.664 17.934 -0.925 1.00 1.84 H new TER 1211 SER A 96