USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=14 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 Single : A 4 LYS NZ :NH3+ -177:sc= 1.13 (180deg=1.02) USER MOD Single : A 6 SER OG : rot 180:sc= 0.103 USER MOD Single : A 7 HIS : no HD1:sc= -0.0586 X(o=-0.059,f=-0.23) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 173:sc= 0.721 USER MOD Single : A 13 GLN : amide:sc= 0.204 X(o=0.2,f=-0.075) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.747 K(o=0.75,f=-0.57) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.119 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= 0.355 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 32 SER OG : rot -27:sc= 0.0989 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 160:sc= 1.29 USER MOD Single : A 36 THR OG1 : rot 170:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= -0.0123 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.154 K(o=-0.15,f=-0.94) USER MOD Single : A 47 CYS SG : rot 180:sc= 0.0199 USER MOD ----------------------------------------------------------------- ATOM 55 N LYS A 4 -10.145 4.921 6.617 1.00 2.41 N ATOM 56 CA LYS A 4 -9.579 4.694 5.269 1.00 1.79 C ATOM 57 C LYS A 4 -10.183 3.455 4.592 1.00 1.63 C ATOM 58 O LYS A 4 -10.968 2.723 5.201 1.00 1.88 O ATOM 59 CB LYS A 4 -8.048 4.622 5.336 1.00 1.59 C ATOM 60 CG LYS A 4 -7.490 5.989 5.727 1.00 1.74 C ATOM 61 CD LYS A 4 -6.259 6.384 4.910 1.00 2.03 C ATOM 62 CE LYS A 4 -5.911 7.776 5.416 1.00 3.10 C ATOM 63 NZ LYS A 4 -4.752 8.362 4.709 1.00 3.81 N ATOM 0 HA LYS A 4 -9.849 5.545 4.644 1.00 1.79 H new ATOM 0 HB2 LYS A 4 -7.740 3.870 6.063 1.00 1.59 H new ATOM 0 HB3 LYS A 4 -7.645 4.316 4.371 1.00 1.59 H new ATOM 0 HG2 LYS A 4 -8.265 6.744 5.595 1.00 1.74 H new ATOM 0 HG3 LYS A 4 -7.230 5.981 6.786 1.00 1.74 H new ATOM 0 HD2 LYS A 4 -5.436 5.686 5.065 1.00 2.03 H new ATOM 0 HD3 LYS A 4 -6.474 6.390 3.842 1.00 2.03 H new ATOM 0 HE2 LYS A 4 -6.775 8.430 5.295 1.00 3.10 H new ATOM 0 HE3 LYS A 4 -5.695 7.728 6.483 1.00 3.10 H new ATOM 0 HZ1 LYS A 4 -4.524 9.288 5.124 1.00 3.81 H new ATOM 0 HZ2 LYS A 4 -3.932 7.729 4.802 1.00 3.81 H new ATOM 0 HZ3 LYS A 4 -4.984 8.482 3.702 1.00 3.81 H new ATOM 77 N ALA A 5 -9.809 3.216 3.336 1.00 1.36 N ATOM 78 CA ALA A 5 -10.269 2.062 2.561 1.00 1.22 C ATOM 79 C ALA A 5 -9.701 0.727 3.092 1.00 1.02 C ATOM 80 O ALA A 5 -8.545 0.656 3.518 1.00 1.01 O ATOM 81 CB ALA A 5 -9.910 2.292 1.088 1.00 1.24 C ATOM 0 H ALA A 5 -9.172 3.824 2.821 1.00 1.36 H new ATOM 0 HA ALA A 5 -11.351 1.975 2.664 1.00 1.22 H new ATOM 0 HB1 ALA A 5 -10.245 1.441 0.495 1.00 1.24 H new ATOM 0 HB2 ALA A 5 -10.399 3.199 0.732 1.00 1.24 H new ATOM 0 HB3 ALA A 5 -8.830 2.400 0.989 1.00 1.24 H new ATOM 87 N SER A 6 -10.499 -0.346 3.038 1.00 0.98 N ATOM 88 CA SER A 6 -10.038 -1.702 3.374 1.00 0.92 C ATOM 89 C SER A 6 -9.033 -2.237 2.348 1.00 0.77 C ATOM 90 O SER A 6 -8.924 -1.715 1.233 1.00 0.77 O ATOM 91 CB SER A 6 -11.221 -2.669 3.512 1.00 1.05 C ATOM 92 OG SER A 6 -11.808 -2.953 2.257 1.00 1.03 O ATOM 0 H SER A 6 -11.480 -0.301 2.761 1.00 0.98 H new ATOM 0 HA SER A 6 -9.528 -1.633 4.335 1.00 0.92 H new ATOM 0 HB2 SER A 6 -10.882 -3.596 3.974 1.00 1.05 H new ATOM 0 HB3 SER A 6 -11.970 -2.237 4.176 1.00 1.05 H new ATOM 0 HG SER A 6 -12.557 -3.573 2.379 1.00 1.03 H new ATOM 98 N HIS A 7 -8.310 -3.309 2.696 1.00 0.82 N ATOM 99 CA HIS A 7 -7.367 -3.954 1.769 1.00 0.81 C ATOM 100 C HIS A 7 -8.061 -4.376 0.465 1.00 0.97 C ATOM 101 O HIS A 7 -7.552 -4.100 -0.621 1.00 1.25 O ATOM 102 CB HIS A 7 -6.695 -5.172 2.428 1.00 1.13 C ATOM 103 CG HIS A 7 -5.694 -4.886 3.521 1.00 1.66 C ATOM 104 ND1 HIS A 7 -4.607 -5.714 3.814 1.00 2.62 N ATOM 105 CD2 HIS A 7 -5.689 -3.829 4.390 1.00 1.88 C ATOM 106 CE1 HIS A 7 -3.957 -5.120 4.827 1.00 3.29 C ATOM 107 NE2 HIS A 7 -4.593 -3.999 5.203 1.00 2.84 N ATOM 0 H HIS A 7 -8.359 -3.750 3.614 1.00 0.82 H new ATOM 0 HA HIS A 7 -6.599 -3.220 1.524 1.00 0.81 H new ATOM 0 HB2 HIS A 7 -7.477 -5.810 2.841 1.00 1.13 H new ATOM 0 HB3 HIS A 7 -6.193 -5.746 1.649 1.00 1.13 H new ATOM 0 HD2 HIS A 7 -6.404 -3.021 4.430 1.00 1.88 H new ATOM 0 HE1 HIS A 7 -3.049 -5.492 5.277 1.00 3.29 H new ATOM 0 HE2 HIS A 7 -4.311 -3.379 5.962 1.00 2.84 H new ATOM 115 N LYS A 8 -9.260 -4.959 0.580 1.00 1.09 N ATOM 116 CA LYS A 8 -10.154 -5.332 -0.526 1.00 1.25 C ATOM 117 C LYS A 8 -10.506 -4.145 -1.431 1.00 1.23 C ATOM 118 O LYS A 8 -10.303 -4.206 -2.644 1.00 1.41 O ATOM 119 CB LYS A 8 -11.405 -5.962 0.095 1.00 1.41 C ATOM 120 CG LYS A 8 -12.403 -6.493 -0.934 1.00 2.47 C ATOM 121 CD LYS A 8 -12.016 -7.844 -1.541 1.00 2.73 C ATOM 122 CE LYS A 8 -13.153 -8.318 -2.448 1.00 4.27 C ATOM 123 NZ LYS A 8 -12.878 -9.641 -3.053 1.00 4.95 N ATOM 0 H LYS A 8 -9.654 -5.196 1.491 1.00 1.09 H new ATOM 0 HA LYS A 8 -9.649 -6.043 -1.180 1.00 1.25 H new ATOM 0 HB2 LYS A 8 -11.102 -6.779 0.749 1.00 1.41 H new ATOM 0 HB3 LYS A 8 -11.902 -5.220 0.720 1.00 1.41 H new ATOM 0 HG2 LYS A 8 -13.381 -6.586 -0.461 1.00 2.47 H new ATOM 0 HG3 LYS A 8 -12.505 -5.762 -1.736 1.00 2.47 H new ATOM 0 HD2 LYS A 8 -11.092 -7.751 -2.111 1.00 2.73 H new ATOM 0 HD3 LYS A 8 -11.832 -8.574 -0.753 1.00 2.73 H new ATOM 0 HE2 LYS A 8 -14.076 -8.370 -1.871 1.00 4.27 H new ATOM 0 HE3 LYS A 8 -13.312 -7.586 -3.239 1.00 4.27 H new ATOM 0 HZ1 LYS A 8 -13.677 -9.919 -3.658 1.00 4.95 H new ATOM 0 HZ2 LYS A 8 -12.012 -9.587 -3.626 1.00 4.95 H new ATOM 0 HZ3 LYS A 8 -12.752 -10.348 -2.300 1.00 4.95 H new ATOM 137 N ASP A 9 -11.019 -3.063 -0.846 1.00 1.14 N ATOM 138 CA ASP A 9 -11.548 -1.897 -1.574 1.00 1.25 C ATOM 139 C ASP A 9 -10.445 -1.049 -2.240 1.00 1.37 C ATOM 140 O ASP A 9 -10.658 -0.417 -3.278 1.00 1.74 O ATOM 141 CB ASP A 9 -12.382 -1.054 -0.596 1.00 1.20 C ATOM 142 CG ASP A 9 -13.627 -0.464 -1.255 1.00 1.65 C ATOM 143 OD1 ASP A 9 -13.495 0.448 -2.104 1.00 2.71 O ATOM 144 OD2 ASP A 9 -14.756 -0.912 -0.945 1.00 2.47 O ATOM 0 H ASP A 9 -11.082 -2.965 0.167 1.00 1.14 H new ATOM 0 HA ASP A 9 -12.171 -2.256 -2.393 1.00 1.25 H new ATOM 0 HB2 ASP A 9 -12.680 -1.673 0.250 1.00 1.20 H new ATOM 0 HB3 ASP A 9 -11.766 -0.247 -0.199 1.00 1.20 H new ATOM 149 N ALA A 10 -9.243 -1.066 -1.660 1.00 1.18 N ATOM 150 CA ALA A 10 -8.033 -0.455 -2.220 1.00 1.34 C ATOM 151 C ALA A 10 -7.244 -1.372 -3.186 1.00 1.49 C ATOM 152 O ALA A 10 -6.274 -0.916 -3.807 1.00 1.67 O ATOM 153 CB ALA A 10 -7.160 -0.006 -1.046 1.00 1.22 C ATOM 0 H ALA A 10 -9.079 -1.519 -0.761 1.00 1.18 H new ATOM 0 HA ALA A 10 -8.334 0.390 -2.840 1.00 1.34 H new ATOM 0 HB1 ALA A 10 -6.248 0.455 -1.426 1.00 1.22 H new ATOM 0 HB2 ALA A 10 -7.707 0.717 -0.441 1.00 1.22 H new ATOM 0 HB3 ALA A 10 -6.902 -0.870 -0.433 1.00 1.22 H new ATOM 159 N GLY A 11 -7.612 -2.654 -3.288 1.00 1.51 N ATOM 160 CA GLY A 11 -6.892 -3.684 -4.052 1.00 1.69 C ATOM 161 C GLY A 11 -5.483 -4.006 -3.527 1.00 1.69 C ATOM 162 O GLY A 11 -4.639 -4.483 -4.289 1.00 1.76 O ATOM 0 H GLY A 11 -8.446 -3.017 -2.827 1.00 1.51 H new ATOM 0 HA2 GLY A 11 -7.484 -4.599 -4.049 1.00 1.69 H new ATOM 0 HA3 GLY A 11 -6.813 -3.359 -5.089 1.00 1.69 H new ATOM 166 N TYR A 12 -5.224 -3.723 -2.246 1.00 1.68 N ATOM 167 CA TYR A 12 -3.968 -4.021 -1.551 1.00 1.65 C ATOM 168 C TYR A 12 -3.750 -5.537 -1.451 1.00 1.65 C ATOM 169 O TYR A 12 -4.712 -6.306 -1.341 1.00 1.80 O ATOM 170 CB TYR A 12 -3.988 -3.349 -0.169 1.00 1.88 C ATOM 171 CG TYR A 12 -2.724 -3.485 0.665 1.00 2.17 C ATOM 172 CD1 TYR A 12 -2.532 -4.622 1.475 1.00 3.53 C ATOM 173 CD2 TYR A 12 -1.766 -2.452 0.684 1.00 1.99 C ATOM 174 CE1 TYR A 12 -1.393 -4.728 2.294 1.00 3.93 C ATOM 175 CE2 TYR A 12 -0.635 -2.543 1.520 1.00 2.37 C ATOM 176 CZ TYR A 12 -0.442 -3.689 2.323 1.00 3.05 C ATOM 177 OH TYR A 12 0.640 -3.802 3.142 1.00 3.53 O ATOM 0 H TYR A 12 -5.907 -3.264 -1.644 1.00 1.68 H new ATOM 0 HA TYR A 12 -3.127 -3.620 -2.117 1.00 1.65 H new ATOM 0 HB2 TYR A 12 -4.194 -2.288 -0.308 1.00 1.88 H new ATOM 0 HB3 TYR A 12 -4.820 -3.763 0.401 1.00 1.88 H new ATOM 0 HD1 TYR A 12 -3.263 -5.417 1.467 1.00 3.53 H new ATOM 0 HD2 TYR A 12 -1.899 -1.585 0.054 1.00 1.99 H new ATOM 0 HE1 TYR A 12 -1.247 -5.608 2.902 1.00 3.93 H new ATOM 0 HE2 TYR A 12 0.084 -1.737 1.547 1.00 2.37 H new ATOM 0 HH TYR A 12 1.262 -3.065 2.966 1.00 3.53 H new ATOM 187 N GLN A 13 -2.493 -5.982 -1.494 1.00 1.60 N ATOM 188 CA GLN A 13 -2.135 -7.396 -1.657 1.00 1.63 C ATOM 189 C GLN A 13 -1.064 -7.895 -0.686 1.00 1.71 C ATOM 190 O GLN A 13 -0.235 -7.147 -0.172 1.00 1.75 O ATOM 191 CB GLN A 13 -1.767 -7.691 -3.120 1.00 1.41 C ATOM 192 CG GLN A 13 -0.820 -6.680 -3.785 1.00 1.12 C ATOM 193 CD GLN A 13 -0.670 -6.969 -5.250 1.00 1.03 C ATOM 194 OE1 GLN A 13 -1.602 -6.895 -6.042 1.00 1.55 O ATOM 195 NE2 GLN A 13 0.513 -7.338 -5.657 1.00 0.87 N ATOM 0 H GLN A 13 -1.684 -5.365 -1.416 1.00 1.60 H new ATOM 0 HA GLN A 13 -3.026 -7.966 -1.394 1.00 1.63 H new ATOM 0 HB2 GLN A 13 -1.307 -8.678 -3.168 1.00 1.41 H new ATOM 0 HB3 GLN A 13 -2.686 -7.739 -3.704 1.00 1.41 H new ATOM 0 HG2 GLN A 13 -1.205 -5.670 -3.647 1.00 1.12 H new ATOM 0 HG3 GLN A 13 0.156 -6.717 -3.301 1.00 1.12 H new ATOM 0 HE21 GLN A 13 1.285 -7.398 -4.993 1.00 0.87 H new ATOM 0 HE22 GLN A 13 0.666 -7.567 -6.639 1.00 0.87 H new ATOM 204 N GLU A 14 -1.083 -9.207 -0.466 1.00 1.89 N ATOM 205 CA GLU A 14 -0.226 -9.946 0.465 1.00 2.08 C ATOM 206 C GLU A 14 1.199 -10.209 -0.053 1.00 1.88 C ATOM 207 O GLU A 14 2.058 -10.636 0.722 1.00 2.11 O ATOM 208 CB GLU A 14 -0.937 -11.232 0.914 1.00 2.52 C ATOM 209 CG GLU A 14 -1.213 -12.243 -0.208 1.00 2.61 C ATOM 210 CD GLU A 14 -2.555 -12.004 -0.913 1.00 3.78 C ATOM 211 OE1 GLU A 14 -3.565 -12.679 -0.594 1.00 4.38 O ATOM 212 OE2 GLU A 14 -2.629 -11.113 -1.792 1.00 5.04 O ATOM 0 H GLU A 14 -1.732 -9.820 -0.959 1.00 1.89 H new ATOM 0 HA GLU A 14 -0.071 -9.304 1.332 1.00 2.08 H new ATOM 0 HB2 GLU A 14 -0.331 -11.717 1.679 1.00 2.52 H new ATOM 0 HB3 GLU A 14 -1.884 -10.962 1.381 1.00 2.52 H new ATOM 0 HG2 GLU A 14 -0.409 -12.191 -0.942 1.00 2.61 H new ATOM 0 HG3 GLU A 14 -1.201 -13.251 0.207 1.00 2.61 H new ATOM 219 N SER A 15 1.467 -9.902 -1.327 1.00 1.59 N ATOM 220 CA SER A 15 2.808 -9.961 -1.944 1.00 1.64 C ATOM 221 C SER A 15 3.100 -8.792 -2.903 1.00 1.31 C ATOM 222 O SER A 15 2.174 -8.299 -3.551 1.00 1.08 O ATOM 223 CB SER A 15 3.073 -11.299 -2.658 1.00 1.96 C ATOM 224 OG SER A 15 1.901 -11.888 -3.197 1.00 2.06 O ATOM 0 H SER A 15 0.743 -9.598 -1.978 1.00 1.59 H new ATOM 0 HA SER A 15 3.495 -9.873 -1.102 1.00 1.64 H new ATOM 0 HB2 SER A 15 3.793 -11.138 -3.461 1.00 1.96 H new ATOM 0 HB3 SER A 15 3.530 -11.994 -1.954 1.00 1.96 H new ATOM 0 HG SER A 15 2.132 -12.732 -3.638 1.00 2.06 H new ATOM 230 N PRO A 16 4.377 -8.382 -3.065 1.00 1.53 N ATOM 231 CA PRO A 16 4.786 -7.333 -4.005 1.00 1.37 C ATOM 232 C PRO A 16 4.352 -7.591 -5.456 1.00 1.08 C ATOM 233 O PRO A 16 4.201 -8.740 -5.891 1.00 1.24 O ATOM 234 CB PRO A 16 6.313 -7.247 -3.908 1.00 1.79 C ATOM 235 CG PRO A 16 6.621 -7.792 -2.517 1.00 2.50 C ATOM 236 CD PRO A 16 5.529 -8.835 -2.295 1.00 2.15 C ATOM 0 HA PRO A 16 4.295 -6.399 -3.734 1.00 1.37 H new ATOM 0 HB2 PRO A 16 6.797 -7.838 -4.685 1.00 1.79 H new ATOM 0 HB3 PRO A 16 6.664 -6.221 -4.022 1.00 1.79 H new ATOM 0 HG2 PRO A 16 7.616 -8.236 -2.471 1.00 2.50 H new ATOM 0 HG3 PRO A 16 6.586 -7.007 -1.761 1.00 2.50 H new ATOM 0 HD2 PRO A 16 5.857 -9.820 -2.627 1.00 2.15 H new ATOM 0 HD3 PRO A 16 5.281 -8.921 -1.237 1.00 2.15 H new ATOM 244 N ASN A 17 4.200 -6.520 -6.232 1.00 0.96 N ATOM 245 CA ASN A 17 3.766 -6.538 -7.629 1.00 0.95 C ATOM 246 C ASN A 17 4.959 -6.267 -8.568 1.00 1.03 C ATOM 247 O ASN A 17 5.180 -5.135 -8.997 1.00 1.17 O ATOM 248 CB ASN A 17 2.619 -5.520 -7.780 1.00 1.05 C ATOM 249 CG ASN A 17 2.122 -5.388 -9.209 1.00 1.11 C ATOM 250 OD1 ASN A 17 2.257 -6.289 -10.026 1.00 1.56 O ATOM 251 ND2 ASN A 17 1.496 -4.292 -9.556 1.00 1.26 N ATOM 0 H ASN A 17 4.383 -5.576 -5.891 1.00 0.96 H new ATOM 0 HA ASN A 17 3.389 -7.520 -7.916 1.00 0.95 H new ATOM 0 HB2 ASN A 17 1.789 -5.819 -7.140 1.00 1.05 H new ATOM 0 HB3 ASN A 17 2.958 -4.546 -7.428 1.00 1.05 H new ATOM 0 HD21 ASN A 17 1.125 -4.194 -10.501 1.00 1.26 H new ATOM 0 HD22 ASN A 17 1.379 -3.536 -8.881 1.00 1.26 H new ATOM 258 N GLY A 18 5.747 -7.304 -8.873 1.00 1.18 N ATOM 259 CA GLY A 18 6.908 -7.194 -9.758 1.00 1.39 C ATOM 260 C GLY A 18 7.962 -6.249 -9.177 1.00 1.35 C ATOM 261 O GLY A 18 8.457 -6.466 -8.066 1.00 1.46 O ATOM 0 H GLY A 18 5.595 -8.245 -8.511 1.00 1.18 H new ATOM 0 HA2 GLY A 18 7.346 -8.180 -9.911 1.00 1.39 H new ATOM 0 HA3 GLY A 18 6.590 -6.831 -10.735 1.00 1.39 H new ATOM 265 N ALA A 19 8.256 -5.182 -9.920 1.00 1.44 N ATOM 266 CA ALA A 19 9.169 -4.102 -9.537 1.00 1.64 C ATOM 267 C ALA A 19 8.514 -3.003 -8.662 1.00 1.44 C ATOM 268 O ALA A 19 9.106 -1.933 -8.469 1.00 1.73 O ATOM 269 CB ALA A 19 9.808 -3.543 -10.815 1.00 2.12 C ATOM 0 H ALA A 19 7.848 -5.040 -10.844 1.00 1.44 H new ATOM 0 HA ALA A 19 9.941 -4.514 -8.887 1.00 1.64 H new ATOM 0 HB1 ALA A 19 10.493 -2.736 -10.556 1.00 2.12 H new ATOM 0 HB2 ALA A 19 10.356 -4.335 -11.324 1.00 2.12 H new ATOM 0 HB3 ALA A 19 9.029 -3.160 -11.474 1.00 2.12 H new ATOM 275 N LYS A 20 7.291 -3.231 -8.153 1.00 1.23 N ATOM 276 CA LYS A 20 6.551 -2.332 -7.260 1.00 1.27 C ATOM 277 C LYS A 20 6.172 -2.996 -5.934 1.00 1.35 C ATOM 278 O LYS A 20 5.810 -4.173 -5.884 1.00 1.56 O ATOM 279 CB LYS A 20 5.274 -1.822 -7.946 1.00 1.19 C ATOM 280 CG LYS A 20 5.507 -1.203 -9.328 1.00 1.30 C ATOM 281 CD LYS A 20 5.297 -2.168 -10.498 1.00 1.26 C ATOM 282 CE LYS A 20 5.543 -1.411 -11.804 1.00 1.48 C ATOM 283 NZ LYS A 20 5.216 -2.249 -12.974 1.00 1.97 N ATOM 0 H LYS A 20 6.772 -4.084 -8.363 1.00 1.23 H new ATOM 0 HA LYS A 20 7.220 -1.500 -7.040 1.00 1.27 H new ATOM 0 HB2 LYS A 20 4.573 -2.651 -8.045 1.00 1.19 H new ATOM 0 HB3 LYS A 20 4.801 -1.080 -7.303 1.00 1.19 H new ATOM 0 HG2 LYS A 20 4.836 -0.353 -9.449 1.00 1.30 H new ATOM 0 HG3 LYS A 20 6.525 -0.815 -9.372 1.00 1.30 H new ATOM 0 HD2 LYS A 20 5.979 -3.015 -10.417 1.00 1.26 H new ATOM 0 HD3 LYS A 20 4.284 -2.571 -10.479 1.00 1.26 H new ATOM 0 HE2 LYS A 20 4.938 -0.504 -11.822 1.00 1.48 H new ATOM 0 HE3 LYS A 20 6.586 -1.099 -11.856 1.00 1.48 H new ATOM 0 HZ1 LYS A 20 5.392 -1.711 -13.846 1.00 1.97 H new ATOM 0 HZ2 LYS A 20 5.811 -3.102 -12.967 1.00 1.97 H new ATOM 0 HZ3 LYS A 20 4.214 -2.525 -12.934 1.00 1.97 H new ATOM 297 N ARG A 21 6.153 -2.190 -4.874 1.00 1.21 N ATOM 298 CA ARG A 21 5.501 -2.478 -3.585 1.00 1.20 C ATOM 299 C ARG A 21 4.653 -1.260 -3.196 1.00 1.28 C ATOM 300 O ARG A 21 4.157 -0.580 -4.090 1.00 2.11 O ATOM 301 CB ARG A 21 6.561 -2.946 -2.567 1.00 1.28 C ATOM 302 CG ARG A 21 7.579 -1.892 -2.092 1.00 0.94 C ATOM 303 CD ARG A 21 8.577 -2.526 -1.115 1.00 1.29 C ATOM 304 NE ARG A 21 9.209 -1.513 -0.252 1.00 1.49 N ATOM 305 CZ ARG A 21 10.367 -0.908 -0.450 1.00 2.15 C ATOM 306 NH1 ARG A 21 11.078 -1.040 -1.531 1.00 2.72 N ATOM 307 NH2 ARG A 21 10.845 -0.126 0.465 1.00 2.57 N ATOM 0 H ARG A 21 6.609 -1.278 -4.884 1.00 1.21 H new ATOM 0 HA ARG A 21 4.800 -3.311 -3.632 1.00 1.20 H new ATOM 0 HB2 ARG A 21 6.042 -3.336 -1.691 1.00 1.28 H new ATOM 0 HB3 ARG A 21 7.112 -3.777 -3.008 1.00 1.28 H new ATOM 0 HG2 ARG A 21 8.110 -1.477 -2.948 1.00 0.94 H new ATOM 0 HG3 ARG A 21 7.059 -1.065 -1.608 1.00 0.94 H new ATOM 0 HD2 ARG A 21 8.064 -3.263 -0.497 1.00 1.29 H new ATOM 0 HD3 ARG A 21 9.346 -3.059 -1.674 1.00 1.29 H new ATOM 0 HE ARG A 21 8.697 -1.250 0.590 1.00 1.49 H new ATOM 0 HH11 ARG A 21 10.749 -1.639 -2.288 1.00 2.72 H new ATOM 0 HH12 ARG A 21 11.965 -0.545 -1.622 1.00 2.72 H new ATOM 0 HH21 ARG A 21 10.328 0.020 1.332 1.00 2.57 H new ATOM 0 HH22 ARG A 21 11.738 0.344 0.318 1.00 2.57 H new ATOM 321 N CYS A 22 4.504 -0.948 -1.907 1.00 0.89 N ATOM 322 CA CYS A 22 4.213 0.430 -1.505 1.00 0.99 C ATOM 323 C CYS A 22 5.482 1.279 -1.665 1.00 1.39 C ATOM 324 O CYS A 22 5.757 1.757 -2.765 1.00 2.33 O ATOM 325 CB CYS A 22 3.585 0.452 -0.111 1.00 0.81 C ATOM 326 SG CYS A 22 1.984 -0.347 -0.246 1.00 0.59 S ATOM 0 H CYS A 22 4.578 -1.614 -1.138 1.00 0.89 H new ATOM 0 HA CYS A 22 3.465 0.885 -2.154 1.00 0.99 H new ATOM 0 HB2 CYS A 22 4.218 -0.071 0.606 1.00 0.81 H new ATOM 0 HB3 CYS A 22 3.476 1.476 0.247 1.00 0.81 H new ATOM 0 HG CYS A 22 1.405 -0.358 0.918 1.00 0.59 H new ATOM 331 N GLY A 23 6.300 1.382 -0.610 1.00 1.11 N ATOM 332 CA GLY A 23 7.578 2.105 -0.598 1.00 1.41 C ATOM 333 C GLY A 23 7.481 3.488 -1.253 1.00 1.79 C ATOM 334 O GLY A 23 6.818 4.388 -0.736 1.00 2.88 O ATOM 0 H GLY A 23 6.083 0.950 0.288 1.00 1.11 H new ATOM 0 HA2 GLY A 23 7.917 2.218 0.432 1.00 1.41 H new ATOM 0 HA3 GLY A 23 8.331 1.513 -1.118 1.00 1.41 H new ATOM 338 N THR A 24 8.077 3.645 -2.435 1.00 1.60 N ATOM 339 CA THR A 24 7.941 4.850 -3.264 1.00 1.93 C ATOM 340 C THR A 24 6.711 4.743 -4.176 1.00 1.54 C ATOM 341 O THR A 24 6.824 4.569 -5.392 1.00 1.88 O ATOM 342 CB THR A 24 9.247 5.168 -4.011 1.00 2.71 C ATOM 343 OG1 THR A 24 10.319 5.161 -3.093 1.00 3.79 O ATOM 344 CG2 THR A 24 9.230 6.577 -4.595 1.00 4.30 C ATOM 0 H THR A 24 8.676 2.932 -2.852 1.00 1.60 H new ATOM 0 HA THR A 24 7.764 5.709 -2.616 1.00 1.93 H new ATOM 0 HB THR A 24 9.353 4.423 -4.799 1.00 2.71 H new ATOM 0 HG1 THR A 24 11.155 5.361 -3.564 1.00 3.79 H new ATOM 0 HG21 THR A 24 10.169 6.766 -5.115 1.00 4.30 H new ATOM 0 HG22 THR A 24 8.401 6.670 -5.296 1.00 4.30 H new ATOM 0 HG23 THR A 24 9.108 7.303 -3.791 1.00 4.30 H new ATOM 352 N CYS A 25 5.518 4.848 -3.576 1.00 1.41 N ATOM 353 CA CYS A 25 4.252 5.004 -4.299 1.00 1.36 C ATOM 354 C CYS A 25 3.997 6.482 -4.656 1.00 1.87 C ATOM 355 O CYS A 25 4.913 7.316 -4.620 1.00 2.61 O ATOM 356 CB CYS A 25 3.113 4.345 -3.489 1.00 1.29 C ATOM 357 SG CYS A 25 2.124 5.403 -2.391 1.00 0.99 S ATOM 0 H CYS A 25 5.405 4.827 -2.562 1.00 1.41 H new ATOM 0 HA CYS A 25 4.300 4.485 -5.256 1.00 1.36 H new ATOM 0 HB2 CYS A 25 2.433 3.869 -4.196 1.00 1.29 H new ATOM 0 HB3 CYS A 25 3.550 3.551 -2.883 1.00 1.29 H new ATOM 0 HG CYS A 25 1.218 4.685 -1.797 1.00 0.99 H new ATOM 362 N ARG A 26 2.736 6.822 -4.950 1.00 1.89 N ATOM 363 CA ARG A 26 2.260 8.198 -5.169 1.00 2.34 C ATOM 364 C ARG A 26 2.646 9.139 -4.019 1.00 1.97 C ATOM 365 O ARG A 26 2.979 10.291 -4.299 1.00 2.49 O ATOM 366 CB ARG A 26 0.734 8.148 -5.405 1.00 2.74 C ATOM 367 CG ARG A 26 0.026 9.512 -5.484 1.00 3.42 C ATOM 368 CD ARG A 26 0.501 10.426 -6.624 1.00 3.50 C ATOM 369 NE ARG A 26 0.030 11.800 -6.389 1.00 4.53 N ATOM 370 CZ ARG A 26 -1.099 12.361 -6.773 1.00 5.52 C ATOM 371 NH1 ARG A 26 -1.900 11.845 -7.657 1.00 5.97 N ATOM 372 NH2 ARG A 26 -1.441 13.484 -6.226 1.00 6.57 N ATOM 0 H ARG A 26 1.995 6.128 -5.045 1.00 1.89 H new ATOM 0 HA ARG A 26 2.748 8.616 -6.049 1.00 2.34 H new ATOM 0 HB2 ARG A 26 0.546 7.607 -6.333 1.00 2.74 H new ATOM 0 HB3 ARG A 26 0.279 7.569 -4.601 1.00 2.74 H new ATOM 0 HG2 ARG A 26 -1.045 9.342 -5.597 1.00 3.42 H new ATOM 0 HG3 ARG A 26 0.168 10.033 -4.537 1.00 3.42 H new ATOM 0 HD2 ARG A 26 1.589 10.410 -6.686 1.00 3.50 H new ATOM 0 HD3 ARG A 26 0.122 10.060 -7.578 1.00 3.50 H new ATOM 0 HE ARG A 26 0.662 12.399 -5.858 1.00 4.53 H new ATOM 0 HH11 ARG A 26 -1.668 10.954 -8.097 1.00 5.97 H new ATOM 0 HH12 ARG A 26 -2.760 12.331 -7.911 1.00 5.97 H new ATOM 0 HH21 ARG A 26 -0.842 13.910 -5.519 1.00 6.57 H new ATOM 0 HH22 ARG A 26 -2.309 13.942 -6.503 1.00 6.57 H new ATOM 386 N GLN A 27 2.636 8.667 -2.762 1.00 1.57 N ATOM 387 CA GLN A 27 3.184 9.439 -1.627 1.00 2.31 C ATOM 388 C GLN A 27 3.491 8.639 -0.338 1.00 2.18 C ATOM 389 O GLN A 27 4.344 9.083 0.432 1.00 3.52 O ATOM 390 CB GLN A 27 2.245 10.634 -1.314 1.00 3.35 C ATOM 391 CG GLN A 27 3.007 11.967 -1.389 1.00 4.93 C ATOM 392 CD GLN A 27 2.126 13.217 -1.426 1.00 5.38 C ATOM 393 OE1 GLN A 27 0.923 13.203 -1.681 1.00 4.62 O ATOM 394 NE2 GLN A 27 2.721 14.373 -1.261 1.00 7.12 N ATOM 0 H GLN A 27 2.256 7.757 -2.503 1.00 1.57 H new ATOM 0 HA GLN A 27 4.164 9.778 -1.963 1.00 2.31 H new ATOM 0 HB2 GLN A 27 1.416 10.645 -2.021 1.00 3.35 H new ATOM 0 HB3 GLN A 27 1.815 10.512 -0.320 1.00 3.35 H new ATOM 0 HG2 GLN A 27 3.673 12.036 -0.529 1.00 4.93 H new ATOM 0 HG3 GLN A 27 3.636 11.958 -2.279 1.00 4.93 H new ATOM 0 HE21 GLN A 27 3.718 14.408 -1.049 1.00 7.12 H new ATOM 0 HE22 GLN A 27 2.187 15.238 -1.345 1.00 7.12 H new ATOM 403 N PHE A 28 2.835 7.491 -0.096 1.00 1.45 N ATOM 404 CA PHE A 28 2.924 6.611 1.094 1.00 1.37 C ATOM 405 C PHE A 28 2.713 7.273 2.480 1.00 1.59 C ATOM 406 O PHE A 28 1.732 6.959 3.154 1.00 2.72 O ATOM 407 CB PHE A 28 4.205 5.756 1.021 1.00 1.26 C ATOM 408 CG PHE A 28 4.446 4.721 2.117 1.00 1.21 C ATOM 409 CD1 PHE A 28 3.397 4.180 2.893 1.00 1.54 C ATOM 410 CD2 PHE A 28 5.763 4.278 2.355 1.00 2.12 C ATOM 411 CE1 PHE A 28 3.670 3.249 3.911 1.00 1.51 C ATOM 412 CE2 PHE A 28 6.033 3.328 3.355 1.00 2.20 C ATOM 413 CZ PHE A 28 4.986 2.822 4.142 1.00 1.30 C ATOM 0 H PHE A 28 2.175 7.120 -0.779 1.00 1.45 H new ATOM 0 HA PHE A 28 2.047 5.967 1.033 1.00 1.37 H new ATOM 0 HB2 PHE A 28 4.202 5.233 0.065 1.00 1.26 H new ATOM 0 HB3 PHE A 28 5.058 6.435 1.011 1.00 1.26 H new ATOM 0 HD1 PHE A 28 2.378 4.484 2.703 1.00 1.54 H new ATOM 0 HD2 PHE A 28 6.574 4.673 1.762 1.00 2.12 H new ATOM 0 HE1 PHE A 28 2.864 2.862 4.517 1.00 1.51 H new ATOM 0 HE2 PHE A 28 7.045 2.987 3.518 1.00 2.20 H new ATOM 0 HZ PHE A 28 5.193 2.106 4.923 1.00 1.30 H new ATOM 423 N ARG A 29 3.599 8.189 2.904 1.00 1.36 N ATOM 424 CA ARG A 29 3.702 8.798 4.254 1.00 1.40 C ATOM 425 C ARG A 29 3.935 7.769 5.397 1.00 1.52 C ATOM 426 O ARG A 29 3.073 7.614 6.270 1.00 1.75 O ATOM 427 CB ARG A 29 2.564 9.821 4.486 1.00 1.66 C ATOM 428 CG ARG A 29 2.914 11.256 4.057 1.00 2.52 C ATOM 429 CD ARG A 29 3.336 11.428 2.592 1.00 3.29 C ATOM 430 NE ARG A 29 3.401 12.857 2.226 1.00 3.87 N ATOM 431 CZ ARG A 29 4.460 13.650 2.189 1.00 4.33 C ATOM 432 NH1 ARG A 29 5.673 13.242 2.436 1.00 4.54 N ATOM 433 NH2 ARG A 29 4.324 14.908 1.897 1.00 5.06 N ATOM 0 H ARG A 29 4.314 8.553 2.275 1.00 1.36 H new ATOM 0 HA ARG A 29 4.625 9.377 4.289 1.00 1.40 H new ATOM 0 HB2 ARG A 29 1.679 9.495 3.939 1.00 1.66 H new ATOM 0 HB3 ARG A 29 2.302 9.823 5.544 1.00 1.66 H new ATOM 0 HG2 ARG A 29 2.049 11.893 4.244 1.00 2.52 H new ATOM 0 HG3 ARG A 29 3.721 11.619 4.693 1.00 2.52 H new ATOM 0 HD2 ARG A 29 4.309 10.963 2.433 1.00 3.29 H new ATOM 0 HD3 ARG A 29 2.627 10.914 1.943 1.00 3.29 H new ATOM 0 HE ARG A 29 2.514 13.289 1.968 1.00 3.87 H new ATOM 0 HH11 ARG A 29 5.844 12.265 2.673 1.00 4.54 H new ATOM 0 HH12 ARG A 29 6.451 13.900 2.392 1.00 4.54 H new ATOM 0 HH21 ARG A 29 3.399 15.288 1.695 1.00 5.06 H new ATOM 0 HH22 ARG A 29 5.142 15.516 1.869 1.00 5.06 H new ATOM 447 N PRO A 30 5.109 7.093 5.420 1.00 1.52 N ATOM 448 CA PRO A 30 5.527 6.123 6.456 1.00 1.63 C ATOM 449 C PRO A 30 5.498 6.662 7.911 1.00 1.50 C ATOM 450 O PRO A 30 5.357 7.878 8.106 1.00 1.65 O ATOM 451 CB PRO A 30 6.954 5.704 6.045 1.00 1.78 C ATOM 452 CG PRO A 30 7.453 6.789 5.105 1.00 1.54 C ATOM 453 CD PRO A 30 6.177 7.259 4.436 1.00 1.56 C ATOM 0 HA PRO A 30 4.820 5.294 6.489 1.00 1.63 H new ATOM 0 HB2 PRO A 30 7.601 5.615 6.917 1.00 1.78 H new ATOM 0 HB3 PRO A 30 6.949 4.732 5.552 1.00 1.78 H new ATOM 0 HG2 PRO A 30 7.949 7.596 5.644 1.00 1.54 H new ATOM 0 HG3 PRO A 30 8.170 6.401 4.382 1.00 1.54 H new ATOM 0 HD2 PRO A 30 6.262 8.301 4.127 1.00 1.56 H new ATOM 0 HD3 PRO A 30 5.972 6.676 3.538 1.00 1.56 H new ATOM 461 N PRO A 31 5.673 5.809 8.953 1.00 1.30 N ATOM 462 CA PRO A 31 6.072 4.385 8.910 1.00 1.18 C ATOM 463 C PRO A 31 4.953 3.326 8.905 1.00 1.14 C ATOM 464 O PRO A 31 5.191 2.228 8.398 1.00 1.17 O ATOM 465 CB PRO A 31 6.953 4.205 10.152 1.00 1.18 C ATOM 466 CG PRO A 31 6.310 5.142 11.171 1.00 1.18 C ATOM 467 CD PRO A 31 5.909 6.329 10.300 1.00 1.24 C ATOM 0 HA PRO A 31 6.556 4.204 7.950 1.00 1.18 H new ATOM 0 HB2 PRO A 31 6.954 3.172 10.499 1.00 1.18 H new ATOM 0 HB3 PRO A 31 7.990 4.476 9.953 1.00 1.18 H new ATOM 0 HG2 PRO A 31 5.449 4.685 11.660 1.00 1.18 H new ATOM 0 HG3 PRO A 31 7.007 5.430 11.958 1.00 1.18 H new ATOM 0 HD2 PRO A 31 5.012 6.809 10.691 1.00 1.24 H new ATOM 0 HD3 PRO A 31 6.696 7.084 10.290 1.00 1.24 H new ATOM 475 N SER A 32 3.774 3.587 9.475 1.00 1.37 N ATOM 476 CA SER A 32 2.725 2.570 9.730 1.00 1.80 C ATOM 477 C SER A 32 1.321 2.985 9.250 1.00 1.85 C ATOM 478 O SER A 32 0.419 2.150 9.198 1.00 1.88 O ATOM 479 CB SER A 32 2.767 2.191 11.217 1.00 2.06 C ATOM 480 OG SER A 32 1.881 1.144 11.560 1.00 2.44 O ATOM 0 H SER A 32 3.507 4.523 9.781 1.00 1.37 H new ATOM 0 HA SER A 32 2.945 1.689 9.127 1.00 1.80 H new ATOM 0 HB2 SER A 32 3.783 1.896 11.480 1.00 2.06 H new ATOM 0 HB3 SER A 32 2.526 3.070 11.814 1.00 2.06 H new ATOM 0 HG SER A 32 1.126 1.136 10.935 1.00 2.44 H new ATOM 486 N SER A 33 1.145 4.237 8.817 1.00 1.97 N ATOM 487 CA SER A 33 -0.007 4.707 8.035 1.00 1.71 C ATOM 488 C SER A 33 0.297 4.696 6.531 1.00 1.62 C ATOM 489 O SER A 33 1.428 4.958 6.118 1.00 2.50 O ATOM 490 CB SER A 33 -0.375 6.142 8.434 1.00 1.89 C ATOM 491 OG SER A 33 -0.869 6.221 9.763 1.00 2.42 O ATOM 0 H SER A 33 1.821 4.977 9.006 1.00 1.97 H new ATOM 0 HA SER A 33 -0.834 4.029 8.244 1.00 1.71 H new ATOM 0 HB2 SER A 33 0.503 6.781 8.336 1.00 1.89 H new ATOM 0 HB3 SER A 33 -1.127 6.527 7.745 1.00 1.89 H new ATOM 0 HG SER A 33 -1.089 7.152 9.975 1.00 2.42 H new ATOM 497 N CYS A 34 -0.736 4.482 5.715 1.00 1.24 N ATOM 498 CA CYS A 34 -0.792 4.771 4.280 1.00 0.93 C ATOM 499 C CYS A 34 -1.711 5.975 3.983 1.00 0.68 C ATOM 500 O CYS A 34 -2.679 6.253 4.706 1.00 0.80 O ATOM 501 CB CYS A 34 -1.210 3.496 3.524 1.00 0.88 C ATOM 502 SG CYS A 34 -1.940 3.844 1.910 1.00 0.78 S ATOM 0 H CYS A 34 -1.608 4.078 6.058 1.00 1.24 H new ATOM 0 HA CYS A 34 0.197 5.063 3.926 1.00 0.93 H new ATOM 0 HB2 CYS A 34 -0.338 2.855 3.392 1.00 0.88 H new ATOM 0 HB3 CYS A 34 -1.926 2.939 4.129 1.00 0.88 H new ATOM 0 HG CYS A 34 -1.876 2.780 1.166 1.00 0.78 H new ATOM 507 N ILE A 35 -1.431 6.670 2.877 1.00 1.00 N ATOM 508 CA ILE A 35 -2.262 7.750 2.314 1.00 1.35 C ATOM 509 C ILE A 35 -3.666 7.290 1.878 1.00 1.04 C ATOM 510 O ILE A 35 -4.558 8.130 1.765 1.00 1.33 O ATOM 511 CB ILE A 35 -1.551 8.447 1.135 1.00 2.20 C ATOM 512 CG1 ILE A 35 -0.986 7.431 0.121 1.00 3.49 C ATOM 513 CG2 ILE A 35 -0.464 9.400 1.658 1.00 2.92 C ATOM 514 CD1 ILE A 35 -0.701 8.061 -1.240 1.00 4.67 C ATOM 0 H ILE A 35 -0.591 6.494 2.326 1.00 1.00 H new ATOM 0 HA ILE A 35 -2.400 8.460 3.129 1.00 1.35 H new ATOM 0 HB ILE A 35 -2.290 9.039 0.596 1.00 2.20 H new ATOM 0 HG12 ILE A 35 -0.067 6.999 0.518 1.00 3.49 H new ATOM 0 HG13 ILE A 35 -1.695 6.613 -0.002 1.00 3.49 H new ATOM 0 HG21 ILE A 35 0.030 9.885 0.816 1.00 2.92 H new ATOM 0 HG22 ILE A 35 -0.920 10.157 2.297 1.00 2.92 H new ATOM 0 HG23 ILE A 35 0.270 8.835 2.233 1.00 2.92 H new ATOM 0 HD11 ILE A 35 -0.305 7.303 -1.916 1.00 4.67 H new ATOM 0 HD12 ILE A 35 -1.624 8.469 -1.653 1.00 4.67 H new ATOM 0 HD13 ILE A 35 0.030 8.861 -1.125 1.00 4.67 H new ATOM 526 N THR A 36 -3.894 5.990 1.682 1.00 0.89 N ATOM 527 CA THR A 36 -5.105 5.429 1.052 1.00 1.09 C ATOM 528 C THR A 36 -5.723 4.269 1.846 1.00 1.14 C ATOM 529 O THR A 36 -6.947 4.160 1.915 1.00 1.47 O ATOM 530 CB THR A 36 -4.752 4.940 -0.368 1.00 1.18 C ATOM 531 OG1 THR A 36 -4.040 5.935 -1.078 1.00 1.35 O ATOM 532 CG2 THR A 36 -5.978 4.591 -1.211 1.00 1.68 C ATOM 0 H THR A 36 -3.226 5.272 1.963 1.00 0.89 H new ATOM 0 HA THR A 36 -5.849 6.225 1.025 1.00 1.09 H new ATOM 0 HB THR A 36 -4.153 4.042 -0.217 1.00 1.18 H new ATOM 0 HG1 THR A 36 -3.686 5.554 -1.909 1.00 1.35 H new ATOM 0 HG21 THR A 36 -5.658 4.255 -2.197 1.00 1.68 H new ATOM 0 HG22 THR A 36 -6.542 3.797 -0.722 1.00 1.68 H new ATOM 0 HG23 THR A 36 -6.610 5.473 -1.316 1.00 1.68 H new ATOM 540 N VAL A 37 -4.904 3.406 2.458 1.00 0.94 N ATOM 541 CA VAL A 37 -5.335 2.111 3.027 1.00 0.97 C ATOM 542 C VAL A 37 -5.449 2.149 4.557 1.00 0.90 C ATOM 543 O VAL A 37 -4.840 2.983 5.232 1.00 0.91 O ATOM 544 CB VAL A 37 -4.407 0.968 2.535 1.00 1.11 C ATOM 545 CG1 VAL A 37 -4.919 -0.441 2.885 1.00 2.07 C ATOM 546 CG2 VAL A 37 -4.283 1.009 1.006 1.00 1.78 C ATOM 0 H VAL A 37 -3.907 3.585 2.577 1.00 0.94 H new ATOM 0 HA VAL A 37 -6.342 1.908 2.662 1.00 0.97 H new ATOM 0 HB VAL A 37 -3.457 1.138 3.041 1.00 1.11 H new ATOM 0 HG11 VAL A 37 -4.218 -1.187 2.509 1.00 2.07 H new ATOM 0 HG12 VAL A 37 -5.006 -0.538 3.967 1.00 2.07 H new ATOM 0 HG13 VAL A 37 -5.896 -0.597 2.427 1.00 2.07 H new ATOM 0 HG21 VAL A 37 -3.630 0.203 0.672 1.00 1.78 H new ATOM 0 HG22 VAL A 37 -5.269 0.886 0.558 1.00 1.78 H new ATOM 0 HG23 VAL A 37 -3.862 1.967 0.701 1.00 1.78 H new ATOM 556 N GLU A 38 -6.235 1.234 5.117 1.00 0.93 N ATOM 557 CA GLU A 38 -6.369 0.929 6.548 1.00 0.97 C ATOM 558 C GLU A 38 -5.056 0.747 7.328 1.00 0.99 C ATOM 559 O GLU A 38 -4.008 0.378 6.793 1.00 1.07 O ATOM 560 CB GLU A 38 -7.205 -0.353 6.701 1.00 1.17 C ATOM 561 CG GLU A 38 -8.686 -0.051 6.915 1.00 1.91 C ATOM 562 CD GLU A 38 -8.963 0.319 8.377 1.00 2.89 C ATOM 563 OE1 GLU A 38 -9.890 -0.280 8.973 1.00 3.75 O ATOM 564 OE2 GLU A 38 -8.239 1.167 8.958 1.00 3.71 O ATOM 0 H GLU A 38 -6.840 0.642 4.548 1.00 0.93 H new ATOM 0 HA GLU A 38 -6.844 1.809 6.982 1.00 0.97 H new ATOM 0 HB2 GLU A 38 -7.086 -0.971 5.811 1.00 1.17 H new ATOM 0 HB3 GLU A 38 -6.828 -0.932 7.544 1.00 1.17 H new ATOM 0 HG2 GLU A 38 -8.992 0.768 6.264 1.00 1.91 H new ATOM 0 HG3 GLU A 38 -9.282 -0.920 6.636 1.00 1.91 H new ATOM 571 N SER A 39 -5.139 0.951 8.639 1.00 1.25 N ATOM 572 CA SER A 39 -4.013 0.929 9.589 1.00 1.58 C ATOM 573 C SER A 39 -4.022 -0.339 10.466 1.00 1.89 C ATOM 574 O SER A 39 -5.116 -0.855 10.733 1.00 2.32 O ATOM 575 CB SER A 39 -4.075 2.198 10.439 1.00 2.56 C ATOM 576 OG SER A 39 -2.945 2.317 11.276 1.00 3.19 O ATOM 0 H SER A 39 -6.030 1.146 9.097 1.00 1.25 H new ATOM 0 HA SER A 39 -3.075 0.903 9.034 1.00 1.58 H new ATOM 0 HB2 SER A 39 -4.140 3.070 9.788 1.00 2.56 H new ATOM 0 HB3 SER A 39 -4.980 2.186 11.047 1.00 2.56 H new ATOM 0 HG SER A 39 -3.015 3.139 11.805 1.00 3.19 H new ATOM 582 N PRO A 40 -2.867 -0.873 10.925 1.00 1.97 N ATOM 583 CA PRO A 40 -1.488 -0.534 10.538 1.00 1.70 C ATOM 584 C PRO A 40 -1.083 -1.163 9.191 1.00 1.33 C ATOM 585 O PRO A 40 -1.687 -2.151 8.758 1.00 1.34 O ATOM 586 CB PRO A 40 -0.627 -1.079 11.680 1.00 1.95 C ATOM 587 CG PRO A 40 -1.385 -2.331 12.117 1.00 2.54 C ATOM 588 CD PRO A 40 -2.848 -1.925 11.935 1.00 2.52 C ATOM 0 HA PRO A 40 -1.368 0.540 10.392 1.00 1.70 H new ATOM 0 HB2 PRO A 40 0.383 -1.315 11.346 1.00 1.95 H new ATOM 0 HB3 PRO A 40 -0.534 -0.360 12.493 1.00 1.95 H new ATOM 0 HG2 PRO A 40 -1.126 -3.195 11.504 1.00 2.54 H new ATOM 0 HG3 PRO A 40 -1.165 -2.596 13.151 1.00 2.54 H new ATOM 0 HD2 PRO A 40 -3.450 -2.777 11.618 1.00 2.52 H new ATOM 0 HD3 PRO A 40 -3.271 -1.568 12.874 1.00 2.52 H new ATOM 596 N ILE A 41 -0.062 -0.615 8.520 1.00 1.24 N ATOM 597 CA ILE A 41 0.339 -1.044 7.164 1.00 1.05 C ATOM 598 C ILE A 41 1.823 -1.431 7.055 1.00 0.99 C ATOM 599 O ILE A 41 2.708 -0.804 7.652 1.00 1.02 O ATOM 600 CB ILE A 41 -0.099 0.011 6.112 1.00 1.17 C ATOM 601 CG1 ILE A 41 -0.459 -0.600 4.740 1.00 1.58 C ATOM 602 CG2 ILE A 41 0.962 1.104 5.893 1.00 1.73 C ATOM 603 CD1 ILE A 41 -1.751 -1.428 4.755 1.00 2.59 C ATOM 0 H ILE A 41 0.513 0.139 8.897 1.00 1.24 H new ATOM 0 HA ILE A 41 -0.192 -1.970 6.946 1.00 1.05 H new ATOM 0 HB ILE A 41 -0.997 0.455 6.542 1.00 1.17 H new ATOM 0 HG12 ILE A 41 -0.561 0.203 4.010 1.00 1.58 H new ATOM 0 HG13 ILE A 41 0.364 -1.232 4.406 1.00 1.58 H new ATOM 0 HG21 ILE A 41 0.604 1.815 5.148 1.00 1.73 H new ATOM 0 HG22 ILE A 41 1.147 1.625 6.832 1.00 1.73 H new ATOM 0 HG23 ILE A 41 1.888 0.647 5.543 1.00 1.73 H new ATOM 0 HD11 ILE A 41 -1.940 -1.825 3.758 1.00 2.59 H new ATOM 0 HD12 ILE A 41 -1.647 -2.252 5.460 1.00 2.59 H new ATOM 0 HD13 ILE A 41 -2.585 -0.795 5.058 1.00 2.59 H new ATOM 615 N SER A 42 2.094 -2.453 6.245 1.00 0.99 N ATOM 616 CA SER A 42 3.437 -2.892 5.842 1.00 0.97 C ATOM 617 C SER A 42 3.794 -2.368 4.447 1.00 0.96 C ATOM 618 O SER A 42 2.948 -2.320 3.551 1.00 1.33 O ATOM 619 CB SER A 42 3.528 -4.419 5.895 1.00 1.26 C ATOM 620 OG SER A 42 3.269 -4.842 7.220 1.00 2.19 O ATOM 0 H SER A 42 1.356 -3.024 5.832 1.00 0.99 H new ATOM 0 HA SER A 42 4.161 -2.476 6.543 1.00 0.97 H new ATOM 0 HB2 SER A 42 2.808 -4.865 5.208 1.00 1.26 H new ATOM 0 HB3 SER A 42 4.517 -4.750 5.579 1.00 1.26 H new ATOM 0 HG SER A 42 3.322 -5.819 7.268 1.00 2.19 H new ATOM 626 N GLU A 43 5.054 -1.982 4.235 1.00 0.92 N ATOM 627 CA GLU A 43 5.502 -1.316 3.000 1.00 1.15 C ATOM 628 C GLU A 43 5.663 -2.256 1.787 1.00 0.93 C ATOM 629 O GLU A 43 5.928 -1.796 0.675 1.00 1.12 O ATOM 630 CB GLU A 43 6.770 -0.487 3.266 1.00 1.64 C ATOM 631 CG GLU A 43 7.964 -1.308 3.750 1.00 1.70 C ATOM 632 CD GLU A 43 9.156 -0.405 4.063 1.00 2.64 C ATOM 633 OE1 GLU A 43 9.283 0.070 5.221 1.00 3.60 O ATOM 634 OE2 GLU A 43 9.952 -0.134 3.129 1.00 3.26 O ATOM 0 H GLU A 43 5.800 -2.121 4.916 1.00 0.92 H new ATOM 0 HA GLU A 43 4.696 -0.642 2.709 1.00 1.15 H new ATOM 0 HB2 GLU A 43 7.049 0.034 2.350 1.00 1.64 H new ATOM 0 HB3 GLU A 43 6.542 0.276 4.010 1.00 1.64 H new ATOM 0 HG2 GLU A 43 7.686 -1.871 4.641 1.00 1.70 H new ATOM 0 HG3 GLU A 43 8.244 -2.035 2.987 1.00 1.70 H new ATOM 641 N ASN A 44 5.457 -3.561 1.976 1.00 0.81 N ATOM 642 CA ASN A 44 5.482 -4.604 0.946 1.00 0.97 C ATOM 643 C ASN A 44 4.155 -4.754 0.155 1.00 1.31 C ATOM 644 O ASN A 44 3.948 -5.770 -0.507 1.00 2.75 O ATOM 645 CB ASN A 44 6.008 -5.914 1.572 1.00 1.10 C ATOM 646 CG ASN A 44 5.273 -6.434 2.784 1.00 1.74 C ATOM 647 OD1 ASN A 44 4.222 -5.968 3.201 1.00 2.79 O ATOM 648 ND2 ASN A 44 5.876 -7.398 3.426 1.00 2.10 N ATOM 0 H ASN A 44 5.257 -3.940 2.902 1.00 0.81 H new ATOM 0 HA ASN A 44 6.177 -4.299 0.164 1.00 0.97 H new ATOM 0 HB2 ASN A 44 5.989 -6.688 0.805 1.00 1.10 H new ATOM 0 HB3 ASN A 44 7.052 -5.764 1.847 1.00 1.10 H new ATOM 0 HD21 ASN A 44 5.471 -7.770 4.285 1.00 2.10 H new ATOM 0 HD22 ASN A 44 6.752 -7.779 3.069 1.00 2.10 H new ATOM 655 N GLY A 45 3.252 -3.768 0.230 1.00 0.95 N ATOM 656 CA GLY A 45 1.888 -3.798 -0.323 1.00 1.13 C ATOM 657 C GLY A 45 1.739 -3.730 -1.848 1.00 1.14 C ATOM 658 O GLY A 45 1.597 -4.766 -2.493 1.00 1.71 O ATOM 0 H GLY A 45 3.460 -2.886 0.699 1.00 0.95 H new ATOM 0 HA2 GLY A 45 1.406 -4.713 0.021 1.00 1.13 H new ATOM 0 HA3 GLY A 45 1.333 -2.964 0.106 1.00 1.13 H new ATOM 662 N TRP A 46 1.761 -2.508 -2.403 1.00 1.08 N ATOM 663 CA TRP A 46 1.114 -2.087 -3.670 1.00 0.96 C ATOM 664 C TRP A 46 -0.420 -2.000 -3.565 1.00 0.87 C ATOM 665 O TRP A 46 -1.058 -2.873 -2.976 1.00 0.92 O ATOM 666 CB TRP A 46 1.544 -2.938 -4.885 1.00 0.95 C ATOM 667 CG TRP A 46 1.018 -2.481 -6.215 1.00 0.98 C ATOM 668 CD1 TRP A 46 1.671 -1.689 -7.093 1.00 1.34 C ATOM 669 CD2 TRP A 46 -0.293 -2.737 -6.813 1.00 0.91 C ATOM 670 NE1 TRP A 46 0.885 -1.485 -8.211 1.00 1.36 N ATOM 671 CE2 TRP A 46 -0.355 -2.070 -8.072 1.00 1.09 C ATOM 672 CE3 TRP A 46 -1.456 -3.423 -6.396 1.00 1.09 C ATOM 673 CZ2 TRP A 46 -1.500 -2.101 -8.882 1.00 1.22 C ATOM 674 CZ3 TRP A 46 -2.625 -3.417 -7.180 1.00 1.44 C ATOM 675 CH2 TRP A 46 -2.645 -2.774 -8.429 1.00 1.40 C ATOM 0 H TRP A 46 2.259 -1.737 -1.958 1.00 1.08 H new ATOM 0 HA TRP A 46 1.480 -1.075 -3.846 1.00 0.96 H new ATOM 0 HB2 TRP A 46 2.633 -2.951 -4.930 1.00 0.95 H new ATOM 0 HB3 TRP A 46 1.220 -3.965 -4.720 1.00 0.95 H new ATOM 0 HD1 TRP A 46 2.658 -1.277 -6.944 1.00 1.34 H new ATOM 0 HE1 TRP A 46 1.185 -0.966 -9.036 1.00 1.36 H new ATOM 0 HE3 TRP A 46 -1.448 -3.961 -5.460 1.00 1.09 H new ATOM 0 HZ2 TRP A 46 -1.500 -1.612 -9.845 1.00 1.22 H new ATOM 0 HZ3 TRP A 46 -3.515 -3.911 -6.818 1.00 1.44 H new ATOM 0 HH2 TRP A 46 -3.537 -2.798 -9.037 1.00 1.40 H new ATOM 686 N CYS A 47 -1.029 -0.985 -4.199 1.00 0.87 N ATOM 687 CA CYS A 47 -2.485 -0.835 -4.328 1.00 0.77 C ATOM 688 C CYS A 47 -2.925 -0.235 -5.683 1.00 0.90 C ATOM 689 O CYS A 47 -2.114 0.244 -6.486 1.00 1.30 O ATOM 690 CB CYS A 47 -2.979 0.017 -3.152 1.00 0.67 C ATOM 691 SG CYS A 47 -2.805 1.797 -3.434 1.00 0.73 S ATOM 0 H CYS A 47 -0.510 -0.229 -4.646 1.00 0.87 H new ATOM 0 HA CYS A 47 -2.938 -1.826 -4.302 1.00 0.77 H new ATOM 0 HB2 CYS A 47 -4.027 -0.213 -2.961 1.00 0.67 H new ATOM 0 HB3 CYS A 47 -2.424 -0.258 -2.255 1.00 0.67 H new ATOM 0 HG CYS A 47 -3.246 2.446 -2.397 1.00 0.73 H new ATOM 696 N ARG A 48 -4.241 -0.211 -5.939 1.00 1.05 N ATOM 697 CA ARG A 48 -4.843 0.269 -7.205 1.00 1.34 C ATOM 698 C ARG A 48 -4.774 1.796 -7.425 1.00 1.49 C ATOM 699 O ARG A 48 -5.171 2.281 -8.489 1.00 1.74 O ATOM 700 CB ARG A 48 -6.275 -0.278 -7.347 1.00 1.66 C ATOM 701 CG ARG A 48 -6.277 -1.808 -7.500 1.00 1.79 C ATOM 702 CD ARG A 48 -7.691 -2.390 -7.621 1.00 2.51 C ATOM 703 NE ARG A 48 -8.271 -2.161 -8.956 1.00 3.60 N ATOM 704 CZ ARG A 48 -8.245 -2.979 -9.992 1.00 4.08 C ATOM 705 NH1 ARG A 48 -7.607 -4.109 -10.014 1.00 3.96 N ATOM 706 NH2 ARG A 48 -8.868 -2.676 -11.083 1.00 5.60 N ATOM 0 H ARG A 48 -4.935 -0.529 -5.263 1.00 1.05 H new ATOM 0 HA ARG A 48 -4.223 -0.132 -8.007 1.00 1.34 H new ATOM 0 HB2 ARG A 48 -6.862 0.003 -6.473 1.00 1.66 H new ATOM 0 HB3 ARG A 48 -6.756 0.177 -8.213 1.00 1.66 H new ATOM 0 HG2 ARG A 48 -5.699 -2.081 -8.383 1.00 1.79 H new ATOM 0 HG3 ARG A 48 -5.777 -2.255 -6.641 1.00 1.79 H new ATOM 0 HD2 ARG A 48 -7.661 -3.460 -7.418 1.00 2.51 H new ATOM 0 HD3 ARG A 48 -8.334 -1.940 -6.865 1.00 2.51 H new ATOM 0 HE ARG A 48 -8.746 -1.269 -9.096 1.00 3.60 H new ATOM 0 HH11 ARG A 48 -7.082 -4.414 -9.195 1.00 3.96 H new ATOM 0 HH12 ARG A 48 -7.631 -4.692 -10.851 1.00 3.96 H new ATOM 0 HH21 ARG A 48 -9.385 -1.799 -11.148 1.00 5.60 H new ATOM 0 HH22 ARG A 48 -8.843 -3.314 -11.879 1.00 5.60 H new ATOM 720 N LEU A 49 -4.235 2.559 -6.471 1.00 1.52 N ATOM 721 CA LEU A 49 -3.923 3.991 -6.613 1.00 1.75 C ATOM 722 C LEU A 49 -2.505 4.236 -7.174 1.00 1.99 C ATOM 723 O LEU A 49 -2.232 5.312 -7.709 1.00 2.73 O ATOM 724 CB LEU A 49 -4.191 4.669 -5.253 1.00 2.74 C ATOM 725 CG LEU A 49 -4.058 6.207 -5.258 1.00 3.89 C ATOM 726 CD1 LEU A 49 -5.158 6.845 -4.410 1.00 4.63 C ATOM 727 CD2 LEU A 49 -2.712 6.663 -4.686 1.00 5.06 C ATOM 0 H LEU A 49 -3.995 2.191 -5.550 1.00 1.52 H new ATOM 0 HA LEU A 49 -4.571 4.447 -7.361 1.00 1.75 H new ATOM 0 HB2 LEU A 49 -5.197 4.407 -4.924 1.00 2.74 H new ATOM 0 HB3 LEU A 49 -3.498 4.261 -4.517 1.00 2.74 H new ATOM 0 HG LEU A 49 -4.139 6.521 -6.299 1.00 3.89 H new ATOM 0 HD11 LEU A 49 -5.047 7.929 -4.426 1.00 4.63 H new ATOM 0 HD12 LEU A 49 -6.133 6.574 -4.815 1.00 4.63 H new ATOM 0 HD13 LEU A 49 -5.079 6.487 -3.383 1.00 4.63 H new ATOM 0 HD21 LEU A 49 -2.658 7.751 -4.707 1.00 5.06 H new ATOM 0 HD22 LEU A 49 -2.617 6.315 -3.658 1.00 5.06 H new ATOM 0 HD23 LEU A 49 -1.902 6.248 -5.286 1.00 5.06 H new