USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 333 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 42 SER OG : rot -139:sc= 1.22 USER MOD Set 1.2: A 44 ASN : amide:sc= 0.958 K(o=2.2,f=-3.7!) USER MOD Set 2.1: A 27 GLN :FLIP amide:sc= 0.261 F(o=0.35,f=0.95) USER MOD Set 2.2: A 36 THR OG1 : rot -26:sc= 0.694 USER MOD Set 3.1: A 4 LYS NZ :NH3+ -153:sc= 0.737 (180deg=0.625) USER MOD Set 3.2: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -170:sc= 0.254 USER MOD Single : A 7 HIS : +bothHN:sc= 0.673 K(o=0.67,f=-3.2!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.387 X(o=-0.39,f=-0.23) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 1.25 K(o=1.3,f=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.135! USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 100:sc= -0.162! USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0.237 USER MOD Single : A 47 CYS SG : rot 20:sc= 0.065 USER MOD ----------------------------------------------------------------- ATOM 55 N LYS A 4 -11.964 6.026 5.010 1.00 2.44 N ATOM 56 CA LYS A 4 -10.891 5.512 4.136 1.00 1.68 C ATOM 57 C LYS A 4 -11.277 4.262 3.333 1.00 1.60 C ATOM 58 O LYS A 4 -12.189 3.517 3.702 1.00 1.92 O ATOM 59 CB LYS A 4 -9.646 5.207 4.984 1.00 1.42 C ATOM 60 CG LYS A 4 -9.062 6.487 5.602 1.00 1.54 C ATOM 61 CD LYS A 4 -7.759 6.242 6.372 1.00 2.25 C ATOM 62 CE LYS A 4 -6.626 5.727 5.477 1.00 2.91 C ATOM 63 NZ LYS A 4 -5.443 5.337 6.281 1.00 4.44 N ATOM 0 HA LYS A 4 -10.693 6.295 3.404 1.00 1.68 H new ATOM 0 HB2 LYS A 4 -9.906 4.505 5.776 1.00 1.42 H new ATOM 0 HB3 LYS A 4 -8.891 4.723 4.364 1.00 1.42 H new ATOM 0 HG2 LYS A 4 -8.879 7.214 4.811 1.00 1.54 H new ATOM 0 HG3 LYS A 4 -9.798 6.927 6.275 1.00 1.54 H new ATOM 0 HD2 LYS A 4 -7.445 7.170 6.850 1.00 2.25 H new ATOM 0 HD3 LYS A 4 -7.943 5.520 7.168 1.00 2.25 H new ATOM 0 HE2 LYS A 4 -6.975 4.871 4.900 1.00 2.91 H new ATOM 0 HE3 LYS A 4 -6.344 6.500 4.762 1.00 2.91 H new ATOM 0 HZ1 LYS A 4 -4.584 5.434 5.703 1.00 4.44 H new ATOM 0 HZ2 LYS A 4 -5.371 5.954 7.115 1.00 4.44 H new ATOM 0 HZ3 LYS A 4 -5.543 4.349 6.589 1.00 4.44 H new ATOM 77 N ALA A 5 -10.536 4.017 2.257 1.00 1.31 N ATOM 78 CA ALA A 5 -10.628 2.792 1.467 1.00 1.24 C ATOM 79 C ALA A 5 -10.040 1.588 2.227 1.00 1.05 C ATOM 80 O ALA A 5 -8.958 1.680 2.816 1.00 1.00 O ATOM 81 CB ALA A 5 -9.933 3.008 0.117 1.00 1.37 C ATOM 0 H ALA A 5 -9.842 4.675 1.903 1.00 1.31 H new ATOM 0 HA ALA A 5 -11.678 2.561 1.287 1.00 1.24 H new ATOM 0 HB1 ALA A 5 -9.999 2.096 -0.476 1.00 1.37 H new ATOM 0 HB2 ALA A 5 -10.420 3.824 -0.417 1.00 1.37 H new ATOM 0 HB3 ALA A 5 -8.885 3.258 0.283 1.00 1.37 H new ATOM 87 N SER A 6 -10.735 0.451 2.192 1.00 1.07 N ATOM 88 CA SER A 6 -10.215 -0.828 2.692 1.00 1.06 C ATOM 89 C SER A 6 -9.217 -1.451 1.712 1.00 1.06 C ATOM 90 O SER A 6 -9.220 -1.153 0.515 1.00 1.08 O ATOM 91 CB SER A 6 -11.362 -1.809 2.954 1.00 1.15 C ATOM 92 OG SER A 6 -11.913 -2.231 1.723 1.00 1.24 O ATOM 0 H SER A 6 -11.680 0.388 1.814 1.00 1.07 H new ATOM 0 HA SER A 6 -9.694 -0.624 3.627 1.00 1.06 H new ATOM 0 HB2 SER A 6 -10.997 -2.669 3.515 1.00 1.15 H new ATOM 0 HB3 SER A 6 -12.130 -1.333 3.564 1.00 1.15 H new ATOM 0 HG SER A 6 -12.740 -2.730 1.889 1.00 1.24 H new ATOM 98 N HIS A 7 -8.393 -2.382 2.195 1.00 1.11 N ATOM 99 CA HIS A 7 -7.503 -3.160 1.315 1.00 1.18 C ATOM 100 C HIS A 7 -8.249 -4.061 0.309 1.00 1.10 C ATOM 101 O HIS A 7 -7.716 -4.320 -0.770 1.00 1.19 O ATOM 102 CB HIS A 7 -6.451 -3.893 2.158 1.00 1.48 C ATOM 103 CG HIS A 7 -5.312 -2.973 2.519 1.00 2.42 C ATOM 104 ND1 HIS A 7 -4.079 -2.925 1.870 1.00 3.64 N ATOM 105 CD2 HIS A 7 -5.348 -1.979 3.449 1.00 2.58 C ATOM 106 CE1 HIS A 7 -3.420 -1.876 2.388 1.00 4.42 C ATOM 107 NE2 HIS A 7 -4.150 -1.305 3.362 1.00 3.79 N ATOM 0 H HIS A 7 -8.319 -2.619 3.184 1.00 1.11 H new ATOM 0 HA HIS A 7 -6.976 -2.460 0.667 1.00 1.18 H new ATOM 0 HB2 HIS A 7 -6.913 -4.280 3.066 1.00 1.48 H new ATOM 0 HB3 HIS A 7 -6.069 -4.751 1.604 1.00 1.48 H new ATOM 0 HD1 HIS A 7 -3.744 -3.560 1.146 1.00 3.64 H new ATOM 0 HD2 HIS A 7 -6.161 -1.761 4.126 1.00 2.58 H new ATOM 0 HE1 HIS A 7 -2.445 -1.540 2.068 1.00 4.42 H new ATOM 0 HE2 HIS A 7 -3.866 -0.511 3.936 1.00 3.79 H new ATOM 115 N LYS A 8 -9.509 -4.438 0.576 1.00 1.12 N ATOM 116 CA LYS A 8 -10.419 -5.043 -0.420 1.00 1.22 C ATOM 117 C LYS A 8 -10.716 -4.094 -1.576 1.00 1.26 C ATOM 118 O LYS A 8 -10.462 -4.402 -2.740 1.00 1.35 O ATOM 119 CB LYS A 8 -11.763 -5.415 0.227 1.00 1.42 C ATOM 120 CG LYS A 8 -11.691 -6.499 1.293 1.00 1.99 C ATOM 121 CD LYS A 8 -11.503 -7.887 0.670 1.00 2.06 C ATOM 122 CE LYS A 8 -11.566 -8.977 1.742 1.00 3.28 C ATOM 123 NZ LYS A 8 -11.781 -10.304 1.126 1.00 3.70 N ATOM 0 H LYS A 8 -9.933 -4.332 1.498 1.00 1.12 H new ATOM 0 HA LYS A 8 -9.910 -5.930 -0.798 1.00 1.22 H new ATOM 0 HB2 LYS A 8 -12.194 -4.518 0.672 1.00 1.42 H new ATOM 0 HB3 LYS A 8 -12.447 -5.743 -0.556 1.00 1.42 H new ATOM 0 HG2 LYS A 8 -10.865 -6.289 1.972 1.00 1.99 H new ATOM 0 HG3 LYS A 8 -12.604 -6.487 1.888 1.00 1.99 H new ATOM 0 HD2 LYS A 8 -12.275 -8.062 -0.079 1.00 2.06 H new ATOM 0 HD3 LYS A 8 -10.544 -7.932 0.155 1.00 2.06 H new ATOM 0 HE2 LYS A 8 -10.640 -8.983 2.316 1.00 3.28 H new ATOM 0 HE3 LYS A 8 -12.373 -8.760 2.441 1.00 3.28 H new ATOM 0 HZ1 LYS A 8 -11.821 -11.030 1.870 1.00 3.70 H new ATOM 0 HZ2 LYS A 8 -12.677 -10.300 0.598 1.00 3.70 H new ATOM 0 HZ3 LYS A 8 -10.997 -10.516 0.477 1.00 3.70 H new ATOM 137 N ASP A 9 -11.249 -2.919 -1.250 1.00 1.27 N ATOM 138 CA ASP A 9 -11.594 -1.886 -2.225 1.00 1.40 C ATOM 139 C ASP A 9 -10.368 -1.370 -3.001 1.00 1.41 C ATOM 140 O ASP A 9 -10.492 -1.011 -4.172 1.00 1.63 O ATOM 141 CB ASP A 9 -12.335 -0.759 -1.499 1.00 1.46 C ATOM 142 CG ASP A 9 -13.852 -0.971 -1.492 1.00 1.67 C ATOM 143 OD1 ASP A 9 -14.451 -0.993 -0.389 1.00 2.23 O ATOM 144 OD2 ASP A 9 -14.458 -1.133 -2.579 1.00 2.63 O ATOM 0 H ASP A 9 -11.457 -2.653 -0.287 1.00 1.27 H new ATOM 0 HA ASP A 9 -12.247 -2.319 -2.983 1.00 1.40 H new ATOM 0 HB2 ASP A 9 -11.975 -0.693 -0.472 1.00 1.46 H new ATOM 0 HB3 ASP A 9 -12.105 0.192 -1.979 1.00 1.46 H new ATOM 149 N ALA A 10 -9.180 -1.425 -2.391 1.00 1.25 N ATOM 150 CA ALA A 10 -7.897 -1.099 -3.011 1.00 1.33 C ATOM 151 C ALA A 10 -7.159 -2.288 -3.672 1.00 1.33 C ATOM 152 O ALA A 10 -6.000 -2.141 -4.072 1.00 1.44 O ATOM 153 CB ALA A 10 -7.042 -0.385 -1.963 1.00 1.29 C ATOM 0 H ALA A 10 -9.085 -1.709 -1.416 1.00 1.25 H new ATOM 0 HA ALA A 10 -8.094 -0.446 -3.861 1.00 1.33 H new ATOM 0 HB1 ALA A 10 -6.075 -0.128 -2.396 1.00 1.29 H new ATOM 0 HB2 ALA A 10 -7.548 0.524 -1.639 1.00 1.29 H new ATOM 0 HB3 ALA A 10 -6.893 -1.042 -1.106 1.00 1.29 H new ATOM 159 N GLY A 11 -7.804 -3.454 -3.799 1.00 1.38 N ATOM 160 CA GLY A 11 -7.336 -4.574 -4.625 1.00 1.57 C ATOM 161 C GLY A 11 -6.052 -5.265 -4.148 1.00 1.56 C ATOM 162 O GLY A 11 -5.235 -5.656 -4.983 1.00 1.70 O ATOM 0 H GLY A 11 -8.684 -3.649 -3.321 1.00 1.38 H new ATOM 0 HA2 GLY A 11 -8.130 -5.319 -4.676 1.00 1.57 H new ATOM 0 HA3 GLY A 11 -7.175 -4.210 -5.640 1.00 1.57 H new ATOM 166 N TYR A 12 -5.864 -5.385 -2.830 1.00 1.52 N ATOM 167 CA TYR A 12 -4.669 -5.934 -2.172 1.00 1.62 C ATOM 168 C TYR A 12 -4.375 -7.419 -2.487 1.00 1.79 C ATOM 169 O TYR A 12 -5.281 -8.240 -2.672 1.00 2.01 O ATOM 170 CB TYR A 12 -4.832 -5.704 -0.662 1.00 1.82 C ATOM 171 CG TYR A 12 -3.804 -6.345 0.257 1.00 2.21 C ATOM 172 CD1 TYR A 12 -2.620 -5.665 0.604 1.00 3.86 C ATOM 173 CD2 TYR A 12 -4.063 -7.618 0.799 1.00 2.00 C ATOM 174 CE1 TYR A 12 -1.693 -6.264 1.482 1.00 4.39 C ATOM 175 CE2 TYR A 12 -3.140 -8.221 1.671 1.00 2.37 C ATOM 176 CZ TYR A 12 -1.947 -7.548 2.012 1.00 3.29 C ATOM 177 OH TYR A 12 -1.068 -8.128 2.871 1.00 3.88 O ATOM 0 H TYR A 12 -6.573 -5.089 -2.159 1.00 1.52 H new ATOM 0 HA TYR A 12 -3.798 -5.411 -2.568 1.00 1.62 H new ATOM 0 HB2 TYR A 12 -4.822 -4.629 -0.482 1.00 1.82 H new ATOM 0 HB3 TYR A 12 -5.818 -6.067 -0.370 1.00 1.82 H new ATOM 0 HD1 TYR A 12 -2.422 -4.684 0.197 1.00 3.86 H new ATOM 0 HD2 TYR A 12 -4.976 -8.135 0.543 1.00 2.00 H new ATOM 0 HE1 TYR A 12 -0.787 -5.740 1.749 1.00 4.39 H new ATOM 0 HE2 TYR A 12 -3.344 -9.200 2.080 1.00 2.37 H new ATOM 0 HH TYR A 12 -1.403 -9.010 3.136 1.00 3.88 H new ATOM 187 N GLN A 13 -3.088 -7.772 -2.480 1.00 1.78 N ATOM 188 CA GLN A 13 -2.535 -9.119 -2.666 1.00 1.83 C ATOM 189 C GLN A 13 -1.486 -9.480 -1.601 1.00 1.88 C ATOM 190 O GLN A 13 -0.937 -8.628 -0.908 1.00 1.88 O ATOM 191 CB GLN A 13 -1.918 -9.266 -4.072 1.00 1.66 C ATOM 192 CG GLN A 13 -1.014 -8.098 -4.470 1.00 1.37 C ATOM 193 CD GLN A 13 -0.146 -8.402 -5.664 1.00 1.46 C ATOM 194 OE1 GLN A 13 -0.319 -9.353 -6.416 1.00 2.24 O ATOM 195 NE2 GLN A 13 0.885 -7.630 -5.847 1.00 1.03 N ATOM 0 H GLN A 13 -2.354 -7.079 -2.335 1.00 1.78 H new ATOM 0 HA GLN A 13 -3.368 -9.813 -2.557 1.00 1.83 H new ATOM 0 HB2 GLN A 13 -1.342 -10.190 -4.112 1.00 1.66 H new ATOM 0 HB3 GLN A 13 -2.720 -9.359 -4.804 1.00 1.66 H new ATOM 0 HG2 GLN A 13 -1.631 -7.227 -4.690 1.00 1.37 H new ATOM 0 HG3 GLN A 13 -0.379 -7.834 -3.625 1.00 1.37 H new ATOM 0 HE21 GLN A 13 1.042 -6.834 -5.229 1.00 1.03 H new ATOM 0 HE22 GLN A 13 1.536 -7.821 -6.609 1.00 1.03 H new ATOM 204 N GLU A 14 -1.138 -10.765 -1.533 1.00 2.05 N ATOM 205 CA GLU A 14 -0.107 -11.337 -0.653 1.00 2.20 C ATOM 206 C GLU A 14 1.321 -10.768 -0.814 1.00 1.78 C ATOM 207 O GLU A 14 2.181 -11.044 0.030 1.00 1.99 O ATOM 208 CB GLU A 14 -0.093 -12.859 -0.874 1.00 2.79 C ATOM 209 CG GLU A 14 0.405 -13.286 -2.268 1.00 2.90 C ATOM 210 CD GLU A 14 0.176 -14.780 -2.538 1.00 3.56 C ATOM 211 OE1 GLU A 14 -0.351 -15.125 -3.625 1.00 4.30 O ATOM 212 OE2 GLU A 14 0.541 -15.618 -1.677 1.00 4.01 O ATOM 0 H GLU A 14 -1.586 -11.473 -2.116 1.00 2.05 H new ATOM 0 HA GLU A 14 -0.386 -11.058 0.363 1.00 2.20 H new ATOM 0 HB2 GLU A 14 0.541 -13.320 -0.116 1.00 2.79 H new ATOM 0 HB3 GLU A 14 -1.101 -13.247 -0.725 1.00 2.79 H new ATOM 0 HG2 GLU A 14 -0.108 -12.699 -3.030 1.00 2.90 H new ATOM 0 HG3 GLU A 14 1.468 -13.062 -2.355 1.00 2.90 H new ATOM 219 N SER A 15 1.602 -10.002 -1.873 1.00 1.46 N ATOM 220 CA SER A 15 2.968 -9.617 -2.279 1.00 1.59 C ATOM 221 C SER A 15 3.074 -8.236 -2.950 1.00 1.43 C ATOM 222 O SER A 15 2.065 -7.626 -3.301 1.00 1.38 O ATOM 223 CB SER A 15 3.531 -10.685 -3.232 1.00 1.94 C ATOM 224 OG SER A 15 2.563 -11.134 -4.167 1.00 2.08 O ATOM 0 H SER A 15 0.879 -9.623 -2.485 1.00 1.46 H new ATOM 0 HA SER A 15 3.547 -9.549 -1.358 1.00 1.59 H new ATOM 0 HB2 SER A 15 4.388 -10.276 -3.767 1.00 1.94 H new ATOM 0 HB3 SER A 15 3.893 -11.533 -2.651 1.00 1.94 H new ATOM 0 HG SER A 15 2.963 -11.810 -4.753 1.00 2.08 H new ATOM 230 N PRO A 16 4.299 -7.737 -3.197 1.00 1.62 N ATOM 231 CA PRO A 16 4.557 -6.674 -4.169 1.00 1.44 C ATOM 232 C PRO A 16 4.164 -7.099 -5.593 1.00 1.05 C ATOM 233 O PRO A 16 4.270 -8.273 -5.955 1.00 1.19 O ATOM 234 CB PRO A 16 6.062 -6.387 -4.084 1.00 1.85 C ATOM 235 CG PRO A 16 6.452 -6.937 -2.714 1.00 2.65 C ATOM 236 CD PRO A 16 5.537 -8.147 -2.558 1.00 2.20 C ATOM 0 HA PRO A 16 3.962 -5.789 -3.945 1.00 1.44 H new ATOM 0 HB2 PRO A 16 6.611 -6.881 -4.886 1.00 1.85 H new ATOM 0 HB3 PRO A 16 6.273 -5.320 -4.163 1.00 1.85 H new ATOM 0 HG2 PRO A 16 7.504 -7.219 -2.677 1.00 2.65 H new ATOM 0 HG3 PRO A 16 6.290 -6.204 -1.924 1.00 2.65 H new ATOM 0 HD2 PRO A 16 5.959 -9.031 -3.036 1.00 2.20 H new ATOM 0 HD3 PRO A 16 5.381 -8.396 -1.508 1.00 2.20 H new ATOM 244 N ASN A 17 3.758 -6.151 -6.435 1.00 0.89 N ATOM 245 CA ASN A 17 3.452 -6.382 -7.848 1.00 0.89 C ATOM 246 C ASN A 17 4.724 -6.151 -8.690 1.00 1.02 C ATOM 247 O ASN A 17 4.961 -5.062 -9.216 1.00 1.17 O ATOM 248 CB ASN A 17 2.240 -5.506 -8.213 1.00 1.00 C ATOM 249 CG ASN A 17 1.878 -5.532 -9.687 1.00 1.18 C ATOM 250 OD1 ASN A 17 2.341 -6.360 -10.462 1.00 1.57 O ATOM 251 ND2 ASN A 17 1.034 -4.630 -10.116 1.00 1.40 N ATOM 0 H ASN A 17 3.629 -5.180 -6.150 1.00 0.89 H new ATOM 0 HA ASN A 17 3.163 -7.411 -8.062 1.00 0.89 H new ATOM 0 HB2 ASN A 17 1.379 -5.836 -7.632 1.00 1.00 H new ATOM 0 HB3 ASN A 17 2.447 -4.477 -7.919 1.00 1.00 H new ATOM 0 HD21 ASN A 17 0.760 -4.615 -11.098 1.00 1.40 H new ATOM 0 HD22 ASN A 17 0.650 -3.942 -9.468 1.00 1.40 H new ATOM 258 N GLY A 18 5.592 -7.165 -8.758 1.00 1.15 N ATOM 259 CA GLY A 18 6.937 -7.047 -9.326 1.00 1.26 C ATOM 260 C GLY A 18 7.772 -6.003 -8.578 1.00 1.18 C ATOM 261 O GLY A 18 8.117 -6.194 -7.406 1.00 1.31 O ATOM 0 H GLY A 18 5.377 -8.102 -8.416 1.00 1.15 H new ATOM 0 HA2 GLY A 18 7.438 -8.014 -9.283 1.00 1.26 H new ATOM 0 HA3 GLY A 18 6.866 -6.772 -10.378 1.00 1.26 H new ATOM 265 N ALA A 19 8.058 -4.882 -9.246 1.00 1.21 N ATOM 266 CA ALA A 19 8.747 -3.719 -8.681 1.00 1.36 C ATOM 267 C ALA A 19 7.835 -2.780 -7.866 1.00 1.22 C ATOM 268 O ALA A 19 8.333 -1.926 -7.123 1.00 1.40 O ATOM 269 CB ALA A 19 9.393 -2.958 -9.843 1.00 1.81 C ATOM 0 H ALA A 19 7.808 -4.755 -10.227 1.00 1.21 H new ATOM 0 HA ALA A 19 9.488 -4.080 -7.968 1.00 1.36 H new ATOM 0 HB1 ALA A 19 9.917 -2.083 -9.458 1.00 1.81 H new ATOM 0 HB2 ALA A 19 10.102 -3.609 -10.355 1.00 1.81 H new ATOM 0 HB3 ALA A 19 8.621 -2.640 -10.544 1.00 1.81 H new ATOM 275 N LYS A 20 6.509 -2.881 -8.018 1.00 1.05 N ATOM 276 CA LYS A 20 5.544 -1.932 -7.457 1.00 1.02 C ATOM 277 C LYS A 20 5.113 -2.367 -6.055 1.00 0.95 C ATOM 278 O LYS A 20 4.644 -3.491 -5.862 1.00 1.07 O ATOM 279 CB LYS A 20 4.357 -1.816 -8.420 1.00 1.08 C ATOM 280 CG LYS A 20 4.781 -1.376 -9.838 1.00 1.27 C ATOM 281 CD LYS A 20 4.008 -2.158 -10.900 1.00 1.48 C ATOM 282 CE LYS A 20 4.298 -1.616 -12.304 1.00 1.65 C ATOM 283 NZ LYS A 20 3.540 -2.355 -13.336 1.00 2.38 N ATOM 0 H LYS A 20 6.071 -3.638 -8.543 1.00 1.05 H new ATOM 0 HA LYS A 20 6.001 -0.948 -7.348 1.00 1.02 H new ATOM 0 HB2 LYS A 20 3.847 -2.778 -8.480 1.00 1.08 H new ATOM 0 HB3 LYS A 20 3.639 -1.099 -8.021 1.00 1.08 H new ATOM 0 HG2 LYS A 20 4.600 -0.308 -9.962 1.00 1.27 H new ATOM 0 HG3 LYS A 20 5.851 -1.536 -9.969 1.00 1.27 H new ATOM 0 HD2 LYS A 20 4.281 -3.212 -10.850 1.00 1.48 H new ATOM 0 HD3 LYS A 20 2.939 -2.095 -10.696 1.00 1.48 H new ATOM 0 HE2 LYS A 20 4.039 -0.558 -12.348 1.00 1.65 H new ATOM 0 HE3 LYS A 20 5.365 -1.691 -12.511 1.00 1.65 H new ATOM 0 HZ1 LYS A 20 3.759 -1.964 -14.274 1.00 2.38 H new ATOM 0 HZ2 LYS A 20 3.806 -3.360 -13.309 1.00 2.38 H new ATOM 0 HZ3 LYS A 20 2.521 -2.262 -13.151 1.00 2.38 H new ATOM 297 N ARG A 21 5.292 -1.484 -5.072 1.00 0.85 N ATOM 298 CA ARG A 21 4.894 -1.683 -3.669 1.00 0.85 C ATOM 299 C ARG A 21 4.418 -0.364 -3.050 1.00 0.90 C ATOM 300 O ARG A 21 4.228 0.614 -3.771 1.00 1.50 O ATOM 301 CB ARG A 21 6.035 -2.405 -2.914 1.00 1.08 C ATOM 302 CG ARG A 21 7.078 -1.532 -2.191 1.00 0.94 C ATOM 303 CD ARG A 21 8.311 -2.370 -1.833 1.00 1.28 C ATOM 304 NE ARG A 21 9.122 -1.717 -0.795 1.00 1.48 N ATOM 305 CZ ARG A 21 10.070 -0.820 -0.971 1.00 2.32 C ATOM 306 NH1 ARG A 21 10.379 -0.322 -2.135 1.00 3.30 N ATOM 307 NH2 ARG A 21 10.727 -0.399 0.060 1.00 2.53 N ATOM 0 H ARG A 21 5.733 -0.578 -5.231 1.00 0.85 H new ATOM 0 HA ARG A 21 4.028 -2.340 -3.593 1.00 0.85 H new ATOM 0 HB2 ARG A 21 5.583 -3.068 -2.176 1.00 1.08 H new ATOM 0 HB3 ARG A 21 6.563 -3.037 -3.628 1.00 1.08 H new ATOM 0 HG2 ARG A 21 7.369 -0.697 -2.828 1.00 0.94 H new ATOM 0 HG3 ARG A 21 6.643 -1.106 -1.287 1.00 0.94 H new ATOM 0 HD2 ARG A 21 7.995 -3.354 -1.485 1.00 1.28 H new ATOM 0 HD3 ARG A 21 8.917 -2.527 -2.725 1.00 1.28 H new ATOM 0 HE ARG A 21 8.929 -1.989 0.169 1.00 1.48 H new ATOM 0 HH11 ARG A 21 9.876 -0.625 -2.969 1.00 3.30 H new ATOM 0 HH12 ARG A 21 11.123 0.371 -2.212 1.00 3.30 H new ATOM 0 HH21 ARG A 21 10.507 -0.761 0.988 1.00 2.53 H new ATOM 0 HH22 ARG A 21 11.465 0.296 -0.054 1.00 2.53 H new ATOM 321 N CYS A 22 4.236 -0.352 -1.735 1.00 0.61 N ATOM 322 CA CYS A 22 4.334 0.838 -0.894 1.00 0.64 C ATOM 323 C CYS A 22 5.768 1.446 -0.954 1.00 0.95 C ATOM 324 O CYS A 22 6.303 1.698 -2.038 1.00 1.96 O ATOM 325 CB CYS A 22 3.855 0.390 0.499 1.00 0.71 C ATOM 326 SG CYS A 22 2.249 -0.465 0.444 1.00 0.80 S ATOM 0 H CYS A 22 4.009 -1.195 -1.207 1.00 0.61 H new ATOM 0 HA CYS A 22 3.708 1.665 -1.230 1.00 0.64 H new ATOM 0 HB2 CYS A 22 4.600 -0.272 0.940 1.00 0.71 H new ATOM 0 HB3 CYS A 22 3.777 1.261 1.150 1.00 0.71 H new ATOM 0 HG CYS A 22 1.904 -0.818 1.647 1.00 0.80 H new ATOM 331 N GLY A 23 6.429 1.620 0.193 1.00 1.06 N ATOM 332 CA GLY A 23 7.799 2.134 0.395 1.00 1.16 C ATOM 333 C GLY A 23 8.028 3.597 -0.021 1.00 1.72 C ATOM 334 O GLY A 23 8.409 4.436 0.795 1.00 2.31 O ATOM 0 H GLY A 23 5.988 1.387 1.083 1.00 1.06 H new ATOM 0 HA2 GLY A 23 8.055 2.031 1.450 1.00 1.16 H new ATOM 0 HA3 GLY A 23 8.490 1.504 -0.164 1.00 1.16 H new ATOM 338 N THR A 24 7.777 3.901 -1.290 1.00 1.80 N ATOM 339 CA THR A 24 7.524 5.232 -1.856 1.00 2.46 C ATOM 340 C THR A 24 6.731 5.019 -3.154 1.00 1.59 C ATOM 341 O THR A 24 7.223 4.402 -4.102 1.00 1.69 O ATOM 342 CB THR A 24 8.811 6.059 -2.025 1.00 3.80 C ATOM 343 OG1 THR A 24 8.545 7.284 -2.665 1.00 5.36 O ATOM 344 CG2 THR A 24 9.914 5.355 -2.796 1.00 3.52 C ATOM 0 H THR A 24 7.741 3.175 -2.006 1.00 1.80 H new ATOM 0 HA THR A 24 6.933 5.842 -1.172 1.00 2.46 H new ATOM 0 HB THR A 24 9.168 6.215 -1.007 1.00 3.80 H new ATOM 0 HG1 THR A 24 9.378 7.792 -2.759 1.00 5.36 H new ATOM 0 HG21 THR A 24 10.783 6.009 -2.867 1.00 3.52 H new ATOM 0 HG22 THR A 24 10.192 4.438 -2.277 1.00 3.52 H new ATOM 0 HG23 THR A 24 9.560 5.112 -3.798 1.00 3.52 H new ATOM 352 N CYS A 25 5.456 5.415 -3.164 1.00 1.64 N ATOM 353 CA CYS A 25 4.455 4.967 -4.138 1.00 1.25 C ATOM 354 C CYS A 25 3.566 6.131 -4.598 1.00 2.07 C ATOM 355 O CYS A 25 3.768 6.700 -5.675 1.00 3.59 O ATOM 356 CB CYS A 25 3.651 3.838 -3.463 1.00 1.23 C ATOM 357 SG CYS A 25 2.959 4.424 -1.891 1.00 1.46 S ATOM 0 H CYS A 25 5.081 6.072 -2.479 1.00 1.64 H new ATOM 0 HA CYS A 25 4.928 4.592 -5.046 1.00 1.25 H new ATOM 0 HB2 CYS A 25 2.849 3.507 -4.122 1.00 1.23 H new ATOM 0 HB3 CYS A 25 4.295 2.976 -3.288 1.00 1.23 H new ATOM 0 HG CYS A 25 1.709 4.741 -2.058 1.00 1.46 H new ATOM 362 N ARG A 26 2.594 6.491 -3.757 1.00 1.80 N ATOM 363 CA ARG A 26 1.627 7.577 -3.919 1.00 2.54 C ATOM 364 C ARG A 26 1.427 8.354 -2.612 1.00 2.14 C ATOM 365 O ARG A 26 1.438 9.583 -2.661 1.00 2.36 O ATOM 366 CB ARG A 26 0.307 6.997 -4.469 1.00 3.47 C ATOM 367 CG ARG A 26 -0.592 8.089 -5.063 1.00 4.03 C ATOM 368 CD ARG A 26 -1.923 7.533 -5.589 1.00 5.12 C ATOM 369 NE ARG A 26 -2.697 8.605 -6.231 1.00 5.89 N ATOM 370 CZ ARG A 26 -3.906 8.540 -6.755 1.00 7.16 C ATOM 371 NH1 ARG A 26 -4.563 7.423 -6.872 1.00 8.00 N ATOM 372 NH2 ARG A 26 -4.482 9.623 -7.186 1.00 7.96 N ATOM 0 H ARG A 26 2.452 5.992 -2.878 1.00 1.80 H new ATOM 0 HA ARG A 26 2.012 8.301 -4.637 1.00 2.54 H new ATOM 0 HB2 ARG A 26 0.528 6.252 -5.234 1.00 3.47 H new ATOM 0 HB3 ARG A 26 -0.226 6.483 -3.669 1.00 3.47 H new ATOM 0 HG2 ARG A 26 -0.792 8.844 -4.302 1.00 4.03 H new ATOM 0 HG3 ARG A 26 -0.064 8.588 -5.876 1.00 4.03 H new ATOM 0 HD2 ARG A 26 -1.735 6.731 -6.303 1.00 5.12 H new ATOM 0 HD3 ARG A 26 -2.496 7.101 -4.768 1.00 5.12 H new ATOM 0 HE ARG A 26 -2.241 9.516 -6.277 1.00 5.89 H new ATOM 0 HH11 ARG A 26 -4.145 6.549 -6.552 1.00 8.00 H new ATOM 0 HH12 ARG A 26 -5.496 7.421 -7.284 1.00 8.00 H new ATOM 0 HH21 ARG A 26 -3.999 10.519 -7.118 1.00 7.96 H new ATOM 0 HH22 ARG A 26 -5.417 9.577 -7.592 1.00 7.96 H new ATOM 386 N GLN A 27 1.228 7.680 -1.467 1.00 1.76 N ATOM 387 CA GLN A 27 1.006 8.332 -0.157 1.00 1.68 C ATOM 388 C GLN A 27 1.443 7.480 1.070 1.00 1.43 C ATOM 389 O GLN A 27 0.758 7.497 2.096 1.00 1.88 O ATOM 390 CB GLN A 27 -0.470 8.767 0.030 1.00 2.36 C ATOM 391 CG GLN A 27 -1.163 9.580 -1.075 1.00 3.02 C ATOM 392 CD GLN A 27 -2.599 9.936 -0.698 1.00 3.92 C ATOM 393 OE1 GLN A 27 -3.509 8.991 -0.750 1.00 4.25 O flip ATOM 394 NE2 GLN A 27 -2.922 11.054 -0.312 1.00 5.01 N flip ATOM 0 H GLN A 27 1.216 6.661 -1.420 1.00 1.76 H new ATOM 0 HA GLN A 27 1.653 9.209 -0.187 1.00 1.68 H new ATOM 0 HB2 GLN A 27 -1.059 7.864 0.190 1.00 2.36 H new ATOM 0 HB3 GLN A 27 -0.525 9.351 0.949 1.00 2.36 H new ATOM 0 HG2 GLN A 27 -0.599 10.494 -1.263 1.00 3.02 H new ATOM 0 HG3 GLN A 27 -1.161 9.008 -2.003 1.00 3.02 H new ATOM 0 HE21 GLN A 27 -2.226 11.798 -0.266 1.00 5.01 H new ATOM 0 HE22 GLN A 27 -3.886 11.240 -0.037 1.00 5.01 H new ATOM 403 N PHE A 28 2.547 6.725 1.000 1.00 1.14 N ATOM 404 CA PHE A 28 2.937 5.764 2.051 1.00 0.99 C ATOM 405 C PHE A 28 3.167 6.372 3.449 1.00 1.18 C ATOM 406 O PHE A 28 2.694 5.805 4.432 1.00 2.33 O ATOM 407 CB PHE A 28 4.195 4.998 1.606 1.00 0.93 C ATOM 408 CG PHE A 28 4.770 4.043 2.646 1.00 0.83 C ATOM 409 CD1 PHE A 28 3.967 3.050 3.243 1.00 1.44 C ATOM 410 CD2 PHE A 28 6.120 4.151 3.026 1.00 1.77 C ATOM 411 CE1 PHE A 28 4.511 2.167 4.191 1.00 1.54 C ATOM 412 CE2 PHE A 28 6.668 3.267 3.972 1.00 1.75 C ATOM 413 CZ PHE A 28 5.862 2.277 4.556 1.00 0.96 C ATOM 0 H PHE A 28 3.198 6.760 0.215 1.00 1.14 H new ATOM 0 HA PHE A 28 2.082 5.098 2.166 1.00 0.99 H new ATOM 0 HB2 PHE A 28 3.957 4.431 0.706 1.00 0.93 H new ATOM 0 HB3 PHE A 28 4.964 5.720 1.333 1.00 0.93 H new ATOM 0 HD1 PHE A 28 2.925 2.967 2.970 1.00 1.44 H new ATOM 0 HD2 PHE A 28 6.740 4.919 2.588 1.00 1.77 H new ATOM 0 HE1 PHE A 28 3.890 1.405 4.638 1.00 1.54 H new ATOM 0 HE2 PHE A 28 7.709 3.350 4.249 1.00 1.75 H new ATOM 0 HZ PHE A 28 6.281 1.600 5.286 1.00 0.96 H new ATOM 423 N ARG A 29 3.891 7.501 3.545 1.00 0.85 N ATOM 424 CA ARG A 29 4.351 8.146 4.802 1.00 0.89 C ATOM 425 C ARG A 29 5.033 7.166 5.791 1.00 0.89 C ATOM 426 O ARG A 29 4.373 6.611 6.676 1.00 1.04 O ATOM 427 CB ARG A 29 3.226 8.936 5.500 1.00 1.09 C ATOM 428 CG ARG A 29 2.913 10.301 4.870 1.00 1.88 C ATOM 429 CD ARG A 29 2.163 10.176 3.544 1.00 3.24 C ATOM 430 NE ARG A 29 1.451 11.426 3.210 1.00 4.01 N ATOM 431 CZ ARG A 29 1.626 12.211 2.165 1.00 4.97 C ATOM 432 NH1 ARG A 29 2.570 12.051 1.285 1.00 5.46 N ATOM 433 NH2 ARG A 29 0.813 13.205 1.985 1.00 5.80 N ATOM 0 H ARG A 29 4.188 8.017 2.716 1.00 0.85 H new ATOM 0 HA ARG A 29 5.118 8.855 4.489 1.00 0.89 H new ATOM 0 HB2 ARG A 29 2.319 8.332 5.494 1.00 1.09 H new ATOM 0 HB3 ARG A 29 3.501 9.088 6.544 1.00 1.09 H new ATOM 0 HG2 ARG A 29 2.317 10.891 5.566 1.00 1.88 H new ATOM 0 HG3 ARG A 29 3.844 10.844 4.707 1.00 1.88 H new ATOM 0 HD2 ARG A 29 2.866 9.932 2.748 1.00 3.24 H new ATOM 0 HD3 ARG A 29 1.450 9.354 3.603 1.00 3.24 H new ATOM 0 HE ARG A 29 0.732 11.719 3.872 1.00 4.01 H new ATOM 0 HH11 ARG A 29 3.231 11.281 1.381 1.00 5.46 H new ATOM 0 HH12 ARG A 29 2.649 12.696 0.499 1.00 5.46 H new ATOM 0 HH21 ARG A 29 0.054 13.369 2.646 1.00 5.80 H new ATOM 0 HH22 ARG A 29 0.933 13.823 1.182 1.00 5.80 H new ATOM 447 N PRO A 30 6.362 6.969 5.709 1.00 0.90 N ATOM 448 CA PRO A 30 7.104 6.124 6.650 1.00 0.96 C ATOM 449 C PRO A 30 6.885 6.504 8.128 1.00 0.95 C ATOM 450 O PRO A 30 6.810 7.703 8.443 1.00 1.03 O ATOM 451 CB PRO A 30 8.577 6.259 6.264 1.00 1.18 C ATOM 452 CG PRO A 30 8.503 6.581 4.778 1.00 1.25 C ATOM 453 CD PRO A 30 7.248 7.443 4.659 1.00 1.05 C ATOM 0 HA PRO A 30 6.748 5.096 6.577 1.00 0.96 H new ATOM 0 HB2 PRO A 30 9.072 7.051 6.826 1.00 1.18 H new ATOM 0 HB3 PRO A 30 9.131 5.340 6.452 1.00 1.18 H new ATOM 0 HG2 PRO A 30 9.390 7.116 4.439 1.00 1.25 H new ATOM 0 HG3 PRO A 30 8.426 5.676 4.175 1.00 1.25 H new ATOM 0 HD2 PRO A 30 7.482 8.500 4.788 1.00 1.05 H new ATOM 0 HD3 PRO A 30 6.788 7.336 3.677 1.00 1.05 H new ATOM 461 N PRO A 31 6.826 5.515 9.045 1.00 0.93 N ATOM 462 CA PRO A 31 7.229 4.113 8.849 1.00 0.98 C ATOM 463 C PRO A 31 6.171 3.181 8.223 1.00 0.99 C ATOM 464 O PRO A 31 6.534 2.109 7.731 1.00 1.06 O ATOM 465 CB PRO A 31 7.603 3.628 10.257 1.00 1.05 C ATOM 466 CG PRO A 31 6.666 4.424 11.165 1.00 1.02 C ATOM 467 CD PRO A 31 6.596 5.778 10.459 1.00 0.97 C ATOM 0 HA PRO A 31 8.039 4.076 8.120 1.00 0.98 H new ATOM 0 HB2 PRO A 31 7.452 2.554 10.366 1.00 1.05 H new ATOM 0 HB3 PRO A 31 8.650 3.827 10.486 1.00 1.05 H new ATOM 0 HG2 PRO A 31 5.685 3.957 11.246 1.00 1.02 H new ATOM 0 HG3 PRO A 31 7.060 4.514 12.177 1.00 1.02 H new ATOM 0 HD2 PRO A 31 5.625 6.247 10.614 1.00 0.97 H new ATOM 0 HD3 PRO A 31 7.347 6.462 10.854 1.00 0.97 H new ATOM 475 N SER A 32 4.883 3.547 8.248 1.00 1.04 N ATOM 476 CA SER A 32 3.771 2.646 7.876 1.00 1.21 C ATOM 477 C SER A 32 2.437 3.346 7.557 1.00 1.18 C ATOM 478 O SER A 32 1.397 2.688 7.448 1.00 1.53 O ATOM 479 CB SER A 32 3.535 1.661 9.034 1.00 1.37 C ATOM 480 OG SER A 32 3.101 2.346 10.195 1.00 1.61 O ATOM 0 H SER A 32 4.576 4.479 8.527 1.00 1.04 H new ATOM 0 HA SER A 32 4.081 2.156 6.953 1.00 1.21 H new ATOM 0 HB2 SER A 32 2.789 0.921 8.742 1.00 1.37 H new ATOM 0 HB3 SER A 32 4.455 1.118 9.249 1.00 1.37 H new ATOM 0 HG SER A 32 2.955 1.702 10.919 1.00 1.61 H new ATOM 486 N SER A 33 2.405 4.677 7.491 1.00 1.02 N ATOM 487 CA SER A 33 1.216 5.467 7.834 1.00 1.27 C ATOM 488 C SER A 33 0.367 5.939 6.648 1.00 1.38 C ATOM 489 O SER A 33 -0.080 7.092 6.584 1.00 2.37 O ATOM 490 CB SER A 33 1.600 6.634 8.723 1.00 1.66 C ATOM 491 OG SER A 33 2.283 6.209 9.894 1.00 2.14 O ATOM 0 H SER A 33 3.203 5.241 7.198 1.00 1.02 H new ATOM 0 HA SER A 33 0.565 4.778 8.372 1.00 1.27 H new ATOM 0 HB2 SER A 33 2.233 7.323 8.164 1.00 1.66 H new ATOM 0 HB3 SER A 33 0.703 7.185 9.006 1.00 1.66 H new ATOM 0 HG SER A 33 2.515 6.990 10.439 1.00 2.14 H new ATOM 497 N CYS A 34 0.096 4.992 5.760 1.00 1.04 N ATOM 498 CA CYS A 34 -0.569 5.192 4.462 1.00 0.94 C ATOM 499 C CYS A 34 -1.944 5.862 4.597 1.00 1.07 C ATOM 500 O CYS A 34 -2.722 5.579 5.515 1.00 1.31 O ATOM 501 CB CYS A 34 -0.675 3.871 3.676 1.00 0.94 C ATOM 502 SG CYS A 34 -1.544 4.120 2.094 1.00 0.87 S ATOM 0 H CYS A 34 0.342 4.016 5.924 1.00 1.04 H new ATOM 0 HA CYS A 34 0.062 5.878 3.896 1.00 0.94 H new ATOM 0 HB2 CYS A 34 0.323 3.474 3.488 1.00 0.94 H new ATOM 0 HB3 CYS A 34 -1.206 3.130 4.274 1.00 0.94 H new ATOM 0 HG CYS A 34 -1.615 2.990 1.455 1.00 0.87 H new ATOM 507 N ILE A 35 -2.249 6.754 3.658 1.00 1.13 N ATOM 508 CA ILE A 35 -3.534 7.468 3.571 1.00 1.37 C ATOM 509 C ILE A 35 -4.303 7.187 2.277 1.00 0.90 C ATOM 510 O ILE A 35 -5.453 7.608 2.157 1.00 1.12 O ATOM 511 CB ILE A 35 -3.365 8.970 3.854 1.00 2.17 C ATOM 512 CG1 ILE A 35 -2.325 9.591 2.909 1.00 2.23 C ATOM 513 CG2 ILE A 35 -2.992 9.166 5.330 1.00 3.61 C ATOM 514 CD1 ILE A 35 -2.333 11.116 2.924 1.00 3.13 C ATOM 0 H ILE A 35 -1.599 7.011 2.916 1.00 1.13 H new ATOM 0 HA ILE A 35 -4.165 7.063 4.362 1.00 1.37 H new ATOM 0 HB ILE A 35 -4.306 9.487 3.665 1.00 2.17 H new ATOM 0 HG12 ILE A 35 -1.333 9.237 3.188 1.00 2.23 H new ATOM 0 HG13 ILE A 35 -2.513 9.243 1.893 1.00 2.23 H new ATOM 0 HG21 ILE A 35 -2.871 10.229 5.537 1.00 3.61 H new ATOM 0 HG22 ILE A 35 -3.783 8.761 5.962 1.00 3.61 H new ATOM 0 HG23 ILE A 35 -2.057 8.647 5.541 1.00 3.61 H new ATOM 0 HD11 ILE A 35 -1.576 11.491 2.235 1.00 3.13 H new ATOM 0 HD12 ILE A 35 -3.314 11.478 2.616 1.00 3.13 H new ATOM 0 HD13 ILE A 35 -2.115 11.471 3.931 1.00 3.13 H new ATOM 526 N THR A 36 -3.734 6.422 1.340 1.00 0.82 N ATOM 527 CA THR A 36 -4.485 5.923 0.174 1.00 1.18 C ATOM 528 C THR A 36 -5.479 4.847 0.606 1.00 1.11 C ATOM 529 O THR A 36 -6.616 4.846 0.128 1.00 1.51 O ATOM 530 CB THR A 36 -3.537 5.347 -0.886 1.00 1.54 C ATOM 531 OG1 THR A 36 -2.528 6.274 -1.205 1.00 2.00 O ATOM 532 CG2 THR A 36 -4.237 5.032 -2.203 1.00 1.98 C ATOM 0 H THR A 36 -2.756 6.133 1.362 1.00 0.82 H new ATOM 0 HA THR A 36 -5.026 6.764 -0.260 1.00 1.18 H new ATOM 0 HB THR A 36 -3.140 4.433 -0.444 1.00 1.54 H new ATOM 0 HG1 THR A 36 -2.854 7.183 -1.038 1.00 2.00 H new ATOM 0 HG21 THR A 36 -3.514 4.628 -2.912 1.00 1.98 H new ATOM 0 HG22 THR A 36 -5.025 4.299 -2.030 1.00 1.98 H new ATOM 0 HG23 THR A 36 -4.674 5.944 -2.610 1.00 1.98 H new ATOM 540 N VAL A 37 -5.068 3.990 1.548 1.00 0.78 N ATOM 541 CA VAL A 37 -5.786 2.809 2.064 1.00 0.80 C ATOM 542 C VAL A 37 -5.620 2.724 3.595 1.00 0.77 C ATOM 543 O VAL A 37 -4.887 3.520 4.185 1.00 0.82 O ATOM 544 CB VAL A 37 -5.257 1.515 1.393 1.00 0.89 C ATOM 545 CG1 VAL A 37 -6.340 0.433 1.360 1.00 2.29 C ATOM 546 CG2 VAL A 37 -4.804 1.685 -0.065 1.00 2.42 C ATOM 0 H VAL A 37 -4.163 4.108 2.004 1.00 0.78 H new ATOM 0 HA VAL A 37 -6.845 2.910 1.826 1.00 0.80 H new ATOM 0 HB VAL A 37 -4.398 1.243 2.006 1.00 0.89 H new ATOM 0 HG11 VAL A 37 -5.944 -0.464 0.885 1.00 2.29 H new ATOM 0 HG12 VAL A 37 -6.650 0.197 2.378 1.00 2.29 H new ATOM 0 HG13 VAL A 37 -7.198 0.795 0.794 1.00 2.29 H new ATOM 0 HG21 VAL A 37 -4.450 0.729 -0.450 1.00 2.42 H new ATOM 0 HG22 VAL A 37 -5.643 2.031 -0.669 1.00 2.42 H new ATOM 0 HG23 VAL A 37 -3.997 2.416 -0.112 1.00 2.42 H new ATOM 556 N GLU A 38 -6.304 1.799 4.279 1.00 0.77 N ATOM 557 CA GLU A 38 -6.122 1.555 5.716 1.00 0.92 C ATOM 558 C GLU A 38 -4.666 1.331 6.151 1.00 1.07 C ATOM 559 O GLU A 38 -3.858 0.686 5.478 1.00 1.18 O ATOM 560 CB GLU A 38 -6.969 0.374 6.215 1.00 1.07 C ATOM 561 CG GLU A 38 -8.444 0.733 6.299 1.00 1.84 C ATOM 562 CD GLU A 38 -9.240 -0.199 7.227 1.00 2.64 C ATOM 563 OE1 GLU A 38 -9.784 0.331 8.225 1.00 3.46 O ATOM 564 OE2 GLU A 38 -9.339 -1.428 6.975 1.00 3.51 O ATOM 0 H GLU A 38 -7.004 1.195 3.849 1.00 0.77 H new ATOM 0 HA GLU A 38 -6.461 2.484 6.176 1.00 0.92 H new ATOM 0 HB2 GLU A 38 -6.839 -0.475 5.544 1.00 1.07 H new ATOM 0 HB3 GLU A 38 -6.614 0.062 7.197 1.00 1.07 H new ATOM 0 HG2 GLU A 38 -8.542 1.759 6.653 1.00 1.84 H new ATOM 0 HG3 GLU A 38 -8.878 0.698 5.300 1.00 1.84 H new ATOM 571 N SER A 39 -4.381 1.831 7.350 1.00 1.16 N ATOM 572 CA SER A 39 -3.057 1.890 7.986 1.00 1.31 C ATOM 573 C SER A 39 -3.090 1.482 9.476 1.00 1.53 C ATOM 574 O SER A 39 -4.169 1.525 10.079 1.00 1.83 O ATOM 575 CB SER A 39 -2.476 3.298 7.822 1.00 1.92 C ATOM 576 OG SER A 39 -3.211 4.265 8.558 1.00 2.38 O ATOM 0 H SER A 39 -5.108 2.231 7.944 1.00 1.16 H new ATOM 0 HA SER A 39 -2.416 1.164 7.485 1.00 1.31 H new ATOM 0 HB2 SER A 39 -1.438 3.303 8.153 1.00 1.92 H new ATOM 0 HB3 SER A 39 -2.475 3.569 6.766 1.00 1.92 H new ATOM 0 HG SER A 39 -2.809 5.149 8.429 1.00 2.38 H new ATOM 582 N PRO A 40 -1.952 1.102 10.102 1.00 1.61 N ATOM 583 CA PRO A 40 -0.624 0.879 9.512 1.00 1.36 C ATOM 584 C PRO A 40 -0.621 -0.217 8.434 1.00 1.01 C ATOM 585 O PRO A 40 -1.500 -1.086 8.410 1.00 1.04 O ATOM 586 CB PRO A 40 0.286 0.482 10.683 1.00 1.56 C ATOM 587 CG PRO A 40 -0.683 -0.165 11.663 1.00 1.86 C ATOM 588 CD PRO A 40 -1.909 0.729 11.509 1.00 2.04 C ATOM 0 HA PRO A 40 -0.284 1.781 9.003 1.00 1.36 H new ATOM 0 HB2 PRO A 40 1.067 -0.211 10.371 1.00 1.56 H new ATOM 0 HB3 PRO A 40 0.784 1.348 11.119 1.00 1.56 H new ATOM 0 HG2 PRO A 40 -0.896 -1.202 11.405 1.00 1.86 H new ATOM 0 HG3 PRO A 40 -0.298 -0.163 12.683 1.00 1.86 H new ATOM 0 HD2 PRO A 40 -2.817 0.202 11.802 1.00 2.04 H new ATOM 0 HD3 PRO A 40 -1.833 1.611 12.145 1.00 2.04 H new ATOM 596 N ILE A 41 0.359 -0.152 7.532 1.00 0.98 N ATOM 597 CA ILE A 41 0.613 -1.137 6.472 1.00 0.99 C ATOM 598 C ILE A 41 2.116 -1.446 6.367 1.00 0.98 C ATOM 599 O ILE A 41 2.969 -0.615 6.708 1.00 1.10 O ATOM 600 CB ILE A 41 -0.012 -0.658 5.131 1.00 1.26 C ATOM 601 CG1 ILE A 41 0.032 -1.689 3.982 1.00 2.27 C ATOM 602 CG2 ILE A 41 0.632 0.640 4.613 1.00 1.33 C ATOM 603 CD1 ILE A 41 -0.636 -3.033 4.295 1.00 3.52 C ATOM 0 H ILE A 41 1.027 0.619 7.517 1.00 0.98 H new ATOM 0 HA ILE A 41 0.126 -2.079 6.725 1.00 0.99 H new ATOM 0 HB ILE A 41 -1.056 -0.496 5.399 1.00 1.26 H new ATOM 0 HG12 ILE A 41 -0.450 -1.256 3.106 1.00 2.27 H new ATOM 0 HG13 ILE A 41 1.073 -1.871 3.716 1.00 2.27 H new ATOM 0 HG21 ILE A 41 0.160 0.931 3.675 1.00 1.33 H new ATOM 0 HG22 ILE A 41 0.496 1.432 5.349 1.00 1.33 H new ATOM 0 HG23 ILE A 41 1.697 0.477 4.448 1.00 1.33 H new ATOM 0 HD11 ILE A 41 -0.555 -3.690 3.429 1.00 3.52 H new ATOM 0 HD12 ILE A 41 -0.141 -3.495 5.149 1.00 3.52 H new ATOM 0 HD13 ILE A 41 -1.688 -2.871 4.529 1.00 3.52 H new ATOM 615 N SER A 42 2.452 -2.647 5.889 1.00 1.07 N ATOM 616 CA SER A 42 3.832 -3.032 5.592 1.00 1.08 C ATOM 617 C SER A 42 4.403 -2.173 4.464 1.00 0.89 C ATOM 618 O SER A 42 3.727 -1.901 3.475 1.00 1.06 O ATOM 619 CB SER A 42 3.909 -4.510 5.198 1.00 1.37 C ATOM 620 OG SER A 42 5.245 -4.864 4.890 1.00 2.61 O ATOM 0 H SER A 42 1.771 -3.382 5.697 1.00 1.07 H new ATOM 0 HA SER A 42 4.423 -2.873 6.494 1.00 1.08 H new ATOM 0 HB2 SER A 42 3.539 -5.131 6.014 1.00 1.37 H new ATOM 0 HB3 SER A 42 3.267 -4.699 4.337 1.00 1.37 H new ATOM 0 HG SER A 42 5.256 -5.444 4.100 1.00 2.61 H new ATOM 626 N GLU A 43 5.683 -1.817 4.555 1.00 0.86 N ATOM 627 CA GLU A 43 6.386 -1.043 3.520 1.00 0.95 C ATOM 628 C GLU A 43 6.479 -1.742 2.153 1.00 0.92 C ATOM 629 O GLU A 43 6.913 -1.129 1.183 1.00 1.07 O ATOM 630 CB GLU A 43 7.776 -0.646 4.030 1.00 1.27 C ATOM 631 CG GLU A 43 8.783 -1.808 4.045 1.00 1.44 C ATOM 632 CD GLU A 43 9.834 -1.656 2.940 1.00 2.26 C ATOM 633 OE1 GLU A 43 9.866 -2.470 1.991 1.00 3.35 O ATOM 634 OE2 GLU A 43 10.644 -0.700 2.999 1.00 3.01 O ATOM 0 H GLU A 43 6.271 -2.057 5.353 1.00 0.86 H new ATOM 0 HA GLU A 43 5.783 -0.154 3.338 1.00 0.95 H new ATOM 0 HB2 GLU A 43 8.168 0.155 3.404 1.00 1.27 H new ATOM 0 HB3 GLU A 43 7.682 -0.245 5.039 1.00 1.27 H new ATOM 0 HG2 GLU A 43 9.278 -1.849 5.015 1.00 1.44 H new ATOM 0 HG3 GLU A 43 8.253 -2.752 3.917 1.00 1.44 H new ATOM 641 N ASN A 44 6.043 -2.999 2.061 1.00 0.95 N ATOM 642 CA ASN A 44 5.931 -3.780 0.833 1.00 1.12 C ATOM 643 C ASN A 44 4.486 -4.218 0.490 1.00 1.22 C ATOM 644 O ASN A 44 4.312 -5.097 -0.353 1.00 2.44 O ATOM 645 CB ASN A 44 6.949 -4.935 0.900 1.00 1.64 C ATOM 646 CG ASN A 44 6.682 -5.979 1.955 1.00 1.65 C ATOM 647 OD1 ASN A 44 5.617 -6.091 2.555 1.00 2.29 O ATOM 648 ND2 ASN A 44 7.703 -6.731 2.251 1.00 2.23 N ATOM 0 H ASN A 44 5.744 -3.524 2.883 1.00 0.95 H new ATOM 0 HA ASN A 44 6.182 -3.144 -0.016 1.00 1.12 H new ATOM 0 HB2 ASN A 44 6.978 -5.426 -0.073 1.00 1.64 H new ATOM 0 HB3 ASN A 44 7.939 -4.513 1.074 1.00 1.64 H new ATOM 0 HD21 ASN A 44 7.626 -7.427 2.992 1.00 2.23 H new ATOM 0 HD22 ASN A 44 8.580 -6.624 1.742 1.00 2.23 H new ATOM 655 N GLY A 45 3.458 -3.642 1.129 1.00 1.22 N ATOM 656 CA GLY A 45 2.054 -4.068 1.004 1.00 1.35 C ATOM 657 C GLY A 45 1.472 -4.013 -0.417 1.00 1.31 C ATOM 658 O GLY A 45 0.928 -5.018 -0.882 1.00 1.90 O ATOM 0 H GLY A 45 3.580 -2.850 1.761 1.00 1.22 H new ATOM 0 HA2 GLY A 45 1.968 -5.090 1.374 1.00 1.35 H new ATOM 0 HA3 GLY A 45 1.443 -3.441 1.653 1.00 1.35 H new ATOM 662 N TRP A 46 1.665 -2.880 -1.103 1.00 1.13 N ATOM 663 CA TRP A 46 1.062 -2.465 -2.384 1.00 1.02 C ATOM 664 C TRP A 46 -0.466 -2.259 -2.370 1.00 1.02 C ATOM 665 O TRP A 46 -1.204 -2.982 -1.699 1.00 1.28 O ATOM 666 CB TRP A 46 1.468 -3.382 -3.554 1.00 1.12 C ATOM 667 CG TRP A 46 1.219 -2.784 -4.910 1.00 1.12 C ATOM 668 CD1 TRP A 46 1.686 -1.594 -5.360 1.00 1.31 C ATOM 669 CD2 TRP A 46 0.328 -3.274 -5.960 1.00 1.12 C ATOM 670 NE1 TRP A 46 1.174 -1.331 -6.614 1.00 1.32 N ATOM 671 CE2 TRP A 46 0.327 -2.332 -7.033 1.00 1.19 C ATOM 672 CE3 TRP A 46 -0.517 -4.397 -6.095 1.00 1.24 C ATOM 673 CZ2 TRP A 46 -0.459 -2.502 -8.181 1.00 1.28 C ATOM 674 CZ3 TRP A 46 -1.303 -4.583 -7.249 1.00 1.44 C ATOM 675 CH2 TRP A 46 -1.281 -3.633 -8.286 1.00 1.40 C ATOM 0 H TRP A 46 2.301 -2.166 -0.749 1.00 1.13 H new ATOM 0 HA TRP A 46 1.487 -1.474 -2.542 1.00 1.02 H new ATOM 0 HB2 TRP A 46 2.527 -3.624 -3.463 1.00 1.12 H new ATOM 0 HB3 TRP A 46 0.919 -4.320 -3.475 1.00 1.12 H new ATOM 0 HD1 TRP A 46 2.359 -0.947 -4.817 1.00 1.31 H new ATOM 0 HE1 TRP A 46 1.395 -0.499 -7.162 1.00 1.32 H new ATOM 0 HE3 TRP A 46 -0.562 -5.126 -5.300 1.00 1.24 H new ATOM 0 HZ2 TRP A 46 -0.432 -1.771 -8.975 1.00 1.28 H new ATOM 0 HZ3 TRP A 46 -1.926 -5.460 -7.338 1.00 1.44 H new ATOM 0 HH2 TRP A 46 -1.897 -3.775 -9.162 1.00 1.40 H new ATOM 686 N CYS A 47 -0.953 -1.341 -3.211 1.00 0.85 N ATOM 687 CA CYS A 47 -2.365 -1.194 -3.555 1.00 0.82 C ATOM 688 C CYS A 47 -2.559 -0.903 -5.051 1.00 0.84 C ATOM 689 O CYS A 47 -1.738 -0.253 -5.700 1.00 1.18 O ATOM 690 CB CYS A 47 -2.952 -0.074 -2.693 1.00 0.82 C ATOM 691 SG CYS A 47 -2.371 1.577 -3.140 1.00 0.83 S ATOM 0 H CYS A 47 -0.356 -0.662 -3.683 1.00 0.85 H new ATOM 0 HA CYS A 47 -2.886 -2.130 -3.355 1.00 0.82 H new ATOM 0 HB2 CYS A 47 -4.039 -0.100 -2.773 1.00 0.82 H new ATOM 0 HB3 CYS A 47 -2.704 -0.265 -1.649 1.00 0.82 H new ATOM 0 HG CYS A 47 -1.892 1.556 -4.348 1.00 0.83 H new ATOM 696 N ARG A 48 -3.712 -1.302 -5.601 1.00 1.02 N ATOM 697 CA ARG A 48 -4.123 -0.939 -6.972 1.00 1.12 C ATOM 698 C ARG A 48 -4.519 0.541 -7.103 1.00 1.31 C ATOM 699 O ARG A 48 -4.699 1.029 -8.220 1.00 1.48 O ATOM 700 CB ARG A 48 -5.236 -1.891 -7.446 1.00 1.46 C ATOM 701 CG ARG A 48 -4.631 -3.242 -7.841 1.00 1.79 C ATOM 702 CD ARG A 48 -5.650 -4.257 -8.366 1.00 2.59 C ATOM 703 NE ARG A 48 -4.966 -5.304 -9.146 1.00 3.69 N ATOM 704 CZ ARG A 48 -4.450 -6.437 -8.703 1.00 4.86 C ATOM 705 NH1 ARG A 48 -4.488 -6.809 -7.457 1.00 5.47 N ATOM 706 NH2 ARG A 48 -3.841 -7.239 -9.520 1.00 6.00 N ATOM 0 H ARG A 48 -4.390 -1.886 -5.112 1.00 1.02 H new ATOM 0 HA ARG A 48 -3.262 -1.060 -7.629 1.00 1.12 H new ATOM 0 HB2 ARG A 48 -5.971 -2.029 -6.653 1.00 1.46 H new ATOM 0 HB3 ARG A 48 -5.762 -1.456 -8.296 1.00 1.46 H new ATOM 0 HG2 ARG A 48 -3.872 -3.078 -8.606 1.00 1.79 H new ATOM 0 HG3 ARG A 48 -4.124 -3.668 -6.975 1.00 1.79 H new ATOM 0 HD2 ARG A 48 -6.189 -4.707 -7.532 1.00 2.59 H new ATOM 0 HD3 ARG A 48 -6.389 -3.753 -8.989 1.00 2.59 H new ATOM 0 HE ARG A 48 -4.881 -5.134 -10.148 1.00 3.69 H new ATOM 0 HH11 ARG A 48 -4.935 -6.213 -6.760 1.00 5.47 H new ATOM 0 HH12 ARG A 48 -4.071 -7.697 -7.177 1.00 5.47 H new ATOM 0 HH21 ARG A 48 -3.759 -6.996 -10.507 1.00 6.00 H new ATOM 0 HH22 ARG A 48 -3.444 -8.113 -9.175 1.00 6.00 H new ATOM 720 N LEU A 49 -4.610 1.280 -5.993 1.00 1.67 N ATOM 721 CA LEU A 49 -4.880 2.725 -5.960 1.00 2.14 C ATOM 722 C LEU A 49 -3.610 3.588 -6.107 1.00 2.27 C ATOM 723 O LEU A 49 -3.716 4.810 -6.252 1.00 2.99 O ATOM 724 CB LEU A 49 -5.662 3.071 -4.681 1.00 3.52 C ATOM 725 CG LEU A 49 -7.031 2.381 -4.529 1.00 5.23 C ATOM 726 CD1 LEU A 49 -7.722 2.876 -3.257 1.00 6.16 C ATOM 727 CD2 LEU A 49 -7.976 2.644 -5.702 1.00 6.28 C ATOM 0 H LEU A 49 -4.495 0.879 -5.062 1.00 1.67 H new ATOM 0 HA LEU A 49 -5.489 2.967 -6.831 1.00 2.14 H new ATOM 0 HB2 LEU A 49 -5.047 2.811 -3.819 1.00 3.52 H new ATOM 0 HB3 LEU A 49 -5.814 4.150 -4.650 1.00 3.52 H new ATOM 0 HG LEU A 49 -6.826 1.311 -4.490 1.00 5.23 H new ATOM 0 HD11 LEU A 49 -8.690 2.385 -3.154 1.00 6.16 H new ATOM 0 HD12 LEU A 49 -7.102 2.642 -2.392 1.00 6.16 H new ATOM 0 HD13 LEU A 49 -7.867 3.955 -3.318 1.00 6.16 H new ATOM 0 HD21 LEU A 49 -8.921 2.129 -5.530 1.00 6.28 H new ATOM 0 HD22 LEU A 49 -8.157 3.715 -5.790 1.00 6.28 H new ATOM 0 HD23 LEU A 49 -7.524 2.276 -6.623 1.00 6.28 H new