USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 329 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 20 LYS NZ :NH3+ -170:sc= 0.976 (180deg=-0.00282) USER MOD Set 1.2: A 50 TYR OH : rot 30:sc= 0.851 USER MOD Single : A 6 SER OG : rot 180:sc= 0.136 USER MOD Single : A 7 HIS :FLIP no HD1:sc= -0.25 F(o=-0.92,f=-0.25) 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= -0.0161 X(o=-0.016,f=-0.14) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 1.14 K(o=1.1,f=-1.5) USER MOD Single : A 22 CYS SG : rot 162:sc= -0.423 USER MOD Single : A 24 THR OG1 : rot -41:sc= 0.29 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.481! USER MOD Single : A 27 GLN : amide:sc= -0.553 K(o=-0.55,f=-3.4!) 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 32:sc= 0.295! USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0165 USER MOD Single : A 42 SER OG : rot 180:sc= 0.22 USER MOD Single : A 44 ASN : amide:sc= 0.00396 K(o=0.004,f=-1.7!) USER MOD Single : A 47 CYS SG : rot -160:sc= 0.389 USER MOD ----------------------------------------------------------------- ATOM 77 N ALA A 5 -2.993 -1.725 -11.147 1.00 1.70 N ATOM 78 CA ALA A 5 -3.640 -2.845 -10.463 1.00 1.28 C ATOM 79 C ALA A 5 -4.507 -2.387 -9.276 1.00 1.07 C ATOM 80 O ALA A 5 -4.208 -1.377 -8.626 1.00 1.16 O ATOM 81 CB ALA A 5 -2.550 -3.802 -9.970 1.00 1.21 C ATOM 0 HA ALA A 5 -4.307 -3.340 -11.169 1.00 1.28 H new ATOM 0 HB1 ALA A 5 -3.011 -4.645 -9.456 1.00 1.21 H new ATOM 0 HB2 ALA A 5 -1.974 -4.166 -10.821 1.00 1.21 H new ATOM 0 HB3 ALA A 5 -1.888 -3.276 -9.282 1.00 1.21 H new ATOM 87 N SER A 6 -5.537 -3.166 -8.928 1.00 0.91 N ATOM 88 CA SER A 6 -6.300 -2.906 -7.705 1.00 0.89 C ATOM 89 C SER A 6 -5.495 -3.298 -6.464 1.00 0.70 C ATOM 90 O SER A 6 -4.734 -4.266 -6.467 1.00 0.46 O ATOM 91 CB SER A 6 -7.687 -3.563 -7.720 1.00 0.92 C ATOM 92 OG SER A 6 -7.607 -4.971 -7.837 1.00 0.91 O ATOM 0 H SER A 6 -5.857 -3.970 -9.468 1.00 0.91 H new ATOM 0 HA SER A 6 -6.479 -1.832 -7.663 1.00 0.89 H new ATOM 0 HB2 SER A 6 -8.220 -3.305 -6.805 1.00 0.92 H new ATOM 0 HB3 SER A 6 -8.268 -3.163 -8.551 1.00 0.92 H new ATOM 0 HG SER A 6 -8.510 -5.351 -7.841 1.00 0.91 H new ATOM 98 N HIS A 7 -5.718 -2.569 -5.370 1.00 0.91 N ATOM 99 CA HIS A 7 -5.252 -2.884 -4.010 1.00 0.81 C ATOM 100 C HIS A 7 -5.502 -4.360 -3.627 1.00 0.73 C ATOM 101 O HIS A 7 -4.633 -5.027 -3.062 1.00 0.70 O ATOM 102 CB HIS A 7 -5.964 -1.900 -3.056 1.00 1.19 C ATOM 103 CG HIS A 7 -7.428 -1.654 -3.377 1.00 1.29 C ATOM 104 ND1 HIS A 7 -7.909 -0.643 -4.165 1.00 1.47 N flip ATOM 105 CD2 HIS A 7 -8.492 -2.496 -3.038 1.00 1.50 C flip ATOM 106 CE1 HIS A 7 -9.263 -0.852 -4.289 1.00 1.76 C flip ATOM 107 NE2 HIS A 7 -9.584 -1.970 -3.624 1.00 1.74 N flip ATOM 0 H HIS A 7 -6.253 -1.701 -5.405 1.00 0.91 H new ATOM 0 HA HIS A 7 -4.171 -2.764 -3.943 1.00 0.81 H new ATOM 0 HB2 HIS A 7 -5.888 -2.283 -2.038 1.00 1.19 H new ATOM 0 HB3 HIS A 7 -5.436 -0.947 -3.078 1.00 1.19 H new ATOM 0 HD2 HIS A 7 -8.447 -3.387 -2.430 1.00 1.50 H new ATOM 0 HE1 HIS A 7 -9.952 -0.221 -4.831 1.00 1.76 H new ATOM 0 HE2 HIS A 7 -10.522 -2.366 -3.569 1.00 1.74 H new ATOM 115 N LYS A 8 -6.656 -4.890 -4.041 1.00 0.90 N ATOM 116 CA LYS A 8 -7.070 -6.303 -3.970 1.00 1.00 C ATOM 117 C LYS A 8 -6.140 -7.251 -4.733 1.00 0.79 C ATOM 118 O LYS A 8 -5.588 -8.173 -4.131 1.00 0.96 O ATOM 119 CB LYS A 8 -8.520 -6.403 -4.457 1.00 1.23 C ATOM 120 CG LYS A 8 -9.078 -7.830 -4.490 1.00 1.66 C ATOM 121 CD LYS A 8 -9.047 -8.566 -3.141 1.00 2.24 C ATOM 122 CE LYS A 8 -10.005 -9.767 -3.171 1.00 3.05 C ATOM 123 NZ LYS A 8 -9.895 -10.596 -1.949 1.00 3.71 N ATOM 0 H LYS A 8 -7.378 -4.307 -4.464 1.00 0.90 H new ATOM 0 HA LYS A 8 -7.001 -6.632 -2.933 1.00 1.00 H new ATOM 0 HB2 LYS A 8 -9.151 -5.794 -3.810 1.00 1.23 H new ATOM 0 HB3 LYS A 8 -8.585 -5.977 -5.458 1.00 1.23 H new ATOM 0 HG2 LYS A 8 -10.108 -7.794 -4.845 1.00 1.66 H new ATOM 0 HG3 LYS A 8 -8.510 -8.410 -5.218 1.00 1.66 H new ATOM 0 HD2 LYS A 8 -8.034 -8.905 -2.926 1.00 2.24 H new ATOM 0 HD3 LYS A 8 -9.332 -7.884 -2.340 1.00 2.24 H new ATOM 0 HE2 LYS A 8 -11.030 -9.411 -3.276 1.00 3.05 H new ATOM 0 HE3 LYS A 8 -9.790 -10.381 -4.046 1.00 3.05 H new ATOM 0 HZ1 LYS A 8 -10.558 -11.395 -2.011 1.00 3.71 H new ATOM 0 HZ2 LYS A 8 -8.924 -10.958 -1.861 1.00 3.71 H new ATOM 0 HZ3 LYS A 8 -10.126 -10.018 -1.116 1.00 3.71 H new ATOM 137 N ASP A 9 -5.950 -7.035 -6.034 1.00 0.57 N ATOM 138 CA ASP A 9 -5.074 -7.884 -6.870 1.00 0.64 C ATOM 139 C ASP A 9 -3.599 -7.837 -6.431 1.00 0.68 C ATOM 140 O ASP A 9 -2.878 -8.835 -6.508 1.00 0.94 O ATOM 141 CB ASP A 9 -5.178 -7.502 -8.359 1.00 0.78 C ATOM 142 CG ASP A 9 -4.938 -8.703 -9.294 1.00 1.50 C ATOM 143 OD1 ASP A 9 -5.304 -9.852 -8.943 1.00 2.78 O ATOM 144 OD2 ASP A 9 -4.319 -8.545 -10.372 1.00 2.13 O ATOM 0 H ASP A 9 -6.393 -6.272 -6.545 1.00 0.57 H new ATOM 0 HA ASP A 9 -5.431 -8.905 -6.731 1.00 0.64 H new ATOM 0 HB2 ASP A 9 -6.165 -7.084 -8.556 1.00 0.78 H new ATOM 0 HB3 ASP A 9 -4.451 -6.721 -8.582 1.00 0.78 H new ATOM 149 N ALA A 10 -3.176 -6.684 -5.915 1.00 0.48 N ATOM 150 CA ALA A 10 -1.875 -6.452 -5.286 1.00 0.54 C ATOM 151 C ALA A 10 -1.743 -7.022 -3.855 1.00 0.66 C ATOM 152 O ALA A 10 -0.677 -6.920 -3.249 1.00 0.81 O ATOM 153 CB ALA A 10 -1.624 -4.947 -5.311 1.00 0.46 C ATOM 0 H ALA A 10 -3.758 -5.846 -5.924 1.00 0.48 H new ATOM 0 HA ALA A 10 -1.119 -6.995 -5.853 1.00 0.54 H new ATOM 0 HB1 ALA A 10 -0.660 -4.731 -4.850 1.00 0.46 H new ATOM 0 HB2 ALA A 10 -1.619 -4.596 -6.343 1.00 0.46 H new ATOM 0 HB3 ALA A 10 -2.413 -4.437 -4.758 1.00 0.46 H new ATOM 159 N GLY A 11 -2.797 -7.618 -3.292 1.00 0.73 N ATOM 160 CA GLY A 11 -2.744 -8.333 -2.015 1.00 0.95 C ATOM 161 C GLY A 11 -2.571 -7.462 -0.770 1.00 0.90 C ATOM 162 O GLY A 11 -1.902 -7.895 0.169 1.00 1.02 O ATOM 0 H GLY A 11 -3.724 -7.617 -3.717 1.00 0.73 H new ATOM 0 HA2 GLY A 11 -3.661 -8.911 -1.906 1.00 0.95 H new ATOM 0 HA3 GLY A 11 -1.920 -9.046 -2.054 1.00 0.95 H new ATOM 166 N TYR A 12 -3.151 -6.254 -0.757 1.00 0.79 N ATOM 167 CA TYR A 12 -3.085 -5.330 0.386 1.00 0.82 C ATOM 168 C TYR A 12 -3.680 -5.901 1.691 1.00 0.91 C ATOM 169 O TYR A 12 -4.609 -6.723 1.679 1.00 1.09 O ATOM 170 CB TYR A 12 -3.709 -3.965 0.027 1.00 0.86 C ATOM 171 CG TYR A 12 -5.209 -3.812 0.267 1.00 1.29 C ATOM 172 CD1 TYR A 12 -6.128 -4.756 -0.234 1.00 2.19 C ATOM 173 CD2 TYR A 12 -5.690 -2.713 1.008 1.00 2.57 C ATOM 174 CE1 TYR A 12 -7.504 -4.625 0.035 1.00 2.54 C ATOM 175 CE2 TYR A 12 -7.067 -2.573 1.274 1.00 3.19 C ATOM 176 CZ TYR A 12 -7.979 -3.538 0.798 1.00 2.62 C ATOM 177 OH TYR A 12 -9.305 -3.451 1.089 1.00 3.33 O ATOM 0 H TYR A 12 -3.684 -5.887 -1.545 1.00 0.79 H new ATOM 0 HA TYR A 12 -2.025 -5.186 0.595 1.00 0.82 H new ATOM 0 HB2 TYR A 12 -3.193 -3.194 0.599 1.00 0.86 H new ATOM 0 HB3 TYR A 12 -3.511 -3.767 -1.026 1.00 0.86 H new ATOM 0 HD1 TYR A 12 -5.774 -5.586 -0.828 1.00 2.19 H new ATOM 0 HD2 TYR A 12 -4.996 -1.971 1.375 1.00 2.57 H new ATOM 0 HE1 TYR A 12 -8.198 -5.360 -0.344 1.00 2.54 H new ATOM 0 HE2 TYR A 12 -7.424 -1.727 1.842 1.00 3.19 H new ATOM 0 HH TYR A 12 -9.471 -2.646 1.622 1.00 3.33 H new ATOM 187 N GLN A 13 -3.170 -5.424 2.827 1.00 0.86 N ATOM 188 CA GLN A 13 -3.605 -5.810 4.175 1.00 0.86 C ATOM 189 C GLN A 13 -3.842 -4.604 5.093 1.00 0.84 C ATOM 190 O GLN A 13 -3.526 -3.462 4.758 1.00 0.92 O ATOM 191 CB GLN A 13 -2.646 -6.859 4.787 1.00 0.80 C ATOM 192 CG GLN A 13 -1.149 -6.645 4.517 1.00 0.71 C ATOM 193 CD GLN A 13 -0.261 -7.654 5.203 1.00 0.70 C ATOM 194 OE1 GLN A 13 -0.585 -8.823 5.397 1.00 0.89 O ATOM 195 NE2 GLN A 13 0.908 -7.218 5.597 1.00 0.60 N ATOM 0 H GLN A 13 -2.418 -4.735 2.837 1.00 0.86 H new ATOM 0 HA GLN A 13 -4.581 -6.286 4.078 1.00 0.86 H new ATOM 0 HB2 GLN A 13 -2.801 -6.877 5.866 1.00 0.80 H new ATOM 0 HB3 GLN A 13 -2.926 -7.842 4.408 1.00 0.80 H new ATOM 0 HG2 GLN A 13 -0.972 -6.689 3.442 1.00 0.71 H new ATOM 0 HG3 GLN A 13 -0.869 -5.644 4.845 1.00 0.71 H new ATOM 0 HE21 GLN A 13 1.172 -6.246 5.433 1.00 0.60 H new ATOM 0 HE22 GLN A 13 1.556 -7.850 6.068 1.00 0.60 H new ATOM 204 N GLU A 14 -4.411 -4.859 6.273 1.00 0.82 N ATOM 205 CA GLU A 14 -4.681 -3.830 7.285 1.00 0.87 C ATOM 206 C GLU A 14 -3.420 -3.268 7.969 1.00 0.74 C ATOM 207 O GLU A 14 -3.523 -2.320 8.753 1.00 0.81 O ATOM 208 CB GLU A 14 -5.656 -4.400 8.342 1.00 1.11 C ATOM 209 CG GLU A 14 -5.041 -5.540 9.182 1.00 1.19 C ATOM 210 CD GLU A 14 -5.910 -6.013 10.358 1.00 1.68 C ATOM 211 OE1 GLU A 14 -5.324 -6.304 11.433 1.00 3.22 O ATOM 212 OE2 GLU A 14 -7.160 -6.093 10.244 1.00 1.66 O ATOM 0 H GLU A 14 -4.701 -5.794 6.558 1.00 0.82 H new ATOM 0 HA GLU A 14 -5.127 -2.985 6.760 1.00 0.87 H new ATOM 0 HB2 GLU A 14 -5.971 -3.596 9.007 1.00 1.11 H new ATOM 0 HB3 GLU A 14 -6.551 -4.768 7.841 1.00 1.11 H new ATOM 0 HG2 GLU A 14 -4.845 -6.390 8.528 1.00 1.19 H new ATOM 0 HG3 GLU A 14 -4.078 -5.208 9.570 1.00 1.19 H new ATOM 219 N SER A 15 -2.247 -3.863 7.734 1.00 0.67 N ATOM 220 CA SER A 15 -1.032 -3.638 8.534 1.00 0.61 C ATOM 221 C SER A 15 0.284 -3.756 7.747 1.00 0.64 C ATOM 222 O SER A 15 0.318 -4.340 6.659 1.00 0.88 O ATOM 223 CB SER A 15 -0.996 -4.625 9.713 1.00 0.66 C ATOM 224 OG SER A 15 -1.370 -5.928 9.294 1.00 0.88 O ATOM 0 H SER A 15 -2.109 -4.526 6.971 1.00 0.67 H new ATOM 0 HA SER A 15 -1.096 -2.605 8.876 1.00 0.61 H new ATOM 0 HB2 SER A 15 0.006 -4.650 10.141 1.00 0.66 H new ATOM 0 HB3 SER A 15 -1.670 -4.284 10.499 1.00 0.66 H new ATOM 0 HG SER A 15 -1.338 -6.539 10.059 1.00 0.88 H new ATOM 230 N PRO A 16 1.400 -3.250 8.307 1.00 0.51 N ATOM 231 CA PRO A 16 2.741 -3.468 7.769 1.00 0.43 C ATOM 232 C PRO A 16 3.131 -4.955 7.717 1.00 0.41 C ATOM 233 O PRO A 16 2.636 -5.776 8.495 1.00 0.51 O ATOM 234 CB PRO A 16 3.693 -2.700 8.692 1.00 0.39 C ATOM 235 CG PRO A 16 2.808 -1.703 9.436 1.00 0.46 C ATOM 236 CD PRO A 16 1.456 -2.406 9.494 1.00 0.47 C ATOM 0 HA PRO A 16 2.788 -3.120 6.737 1.00 0.43 H new ATOM 0 HB2 PRO A 16 4.198 -3.373 9.385 1.00 0.39 H new ATOM 0 HB3 PRO A 16 4.469 -2.189 8.121 1.00 0.39 H new ATOM 0 HG2 PRO A 16 3.193 -1.490 10.433 1.00 0.46 H new ATOM 0 HG3 PRO A 16 2.744 -0.751 8.909 1.00 0.46 H new ATOM 0 HD2 PRO A 16 1.363 -3.001 10.402 1.00 0.47 H new ATOM 0 HD3 PRO A 16 0.639 -1.684 9.500 1.00 0.47 H new ATOM 244 N ASN A 17 4.087 -5.293 6.855 1.00 0.39 N ATOM 245 CA ASN A 17 4.717 -6.608 6.762 1.00 0.41 C ATOM 246 C ASN A 17 6.178 -6.532 7.244 1.00 0.38 C ATOM 247 O ASN A 17 7.082 -6.200 6.468 1.00 0.44 O ATOM 248 CB ASN A 17 4.590 -7.099 5.314 1.00 0.50 C ATOM 249 CG ASN A 17 5.289 -8.425 5.062 1.00 0.68 C ATOM 250 OD1 ASN A 17 5.734 -9.125 5.965 1.00 0.79 O ATOM 251 ND2 ASN A 17 5.402 -8.821 3.824 1.00 0.85 N ATOM 0 H ASN A 17 4.459 -4.631 6.174 1.00 0.39 H new ATOM 0 HA ASN A 17 4.220 -7.328 7.411 1.00 0.41 H new ATOM 0 HB2 ASN A 17 3.534 -7.200 5.064 1.00 0.50 H new ATOM 0 HB3 ASN A 17 5.005 -6.345 4.645 1.00 0.50 H new ATOM 0 HD21 ASN A 17 5.858 -9.708 3.612 1.00 0.85 H new ATOM 0 HD22 ASN A 17 5.034 -8.243 3.068 1.00 0.85 H new ATOM 258 N GLY A 18 6.411 -6.834 8.525 1.00 0.51 N ATOM 259 CA GLY A 18 7.720 -6.733 9.169 1.00 0.64 C ATOM 260 C GLY A 18 8.296 -5.325 9.016 1.00 0.60 C ATOM 261 O GLY A 18 7.718 -4.349 9.499 1.00 0.75 O ATOM 0 H GLY A 18 5.678 -7.162 9.154 1.00 0.51 H new ATOM 0 HA2 GLY A 18 7.629 -6.980 10.227 1.00 0.64 H new ATOM 0 HA3 GLY A 18 8.403 -7.460 8.729 1.00 0.64 H new ATOM 265 N ALA A 19 9.409 -5.224 8.296 1.00 0.62 N ATOM 266 CA ALA A 19 10.094 -3.972 7.990 1.00 0.73 C ATOM 267 C ALA A 19 9.376 -3.050 6.977 1.00 0.65 C ATOM 268 O ALA A 19 9.712 -1.864 6.929 1.00 0.89 O ATOM 269 CB ALA A 19 11.497 -4.341 7.493 1.00 0.95 C ATOM 0 H ALA A 19 9.875 -6.039 7.896 1.00 0.62 H new ATOM 0 HA ALA A 19 10.116 -3.376 8.903 1.00 0.73 H new ATOM 0 HB1 ALA A 19 12.048 -3.432 7.251 1.00 0.95 H new ATOM 0 HB2 ALA A 19 12.026 -4.890 8.272 1.00 0.95 H new ATOM 0 HB3 ALA A 19 11.415 -4.964 6.602 1.00 0.95 H new ATOM 275 N LYS A 20 8.431 -3.543 6.155 1.00 0.45 N ATOM 276 CA LYS A 20 7.800 -2.762 5.072 1.00 0.45 C ATOM 277 C LYS A 20 6.367 -2.331 5.402 1.00 0.37 C ATOM 278 O LYS A 20 5.554 -3.131 5.855 1.00 0.32 O ATOM 279 CB LYS A 20 7.832 -3.557 3.758 1.00 0.54 C ATOM 280 CG LYS A 20 9.259 -3.862 3.265 1.00 0.79 C ATOM 281 CD LYS A 20 9.533 -5.370 3.206 1.00 0.96 C ATOM 282 CE LYS A 20 10.969 -5.713 2.788 1.00 1.24 C ATOM 283 NZ LYS A 20 11.308 -5.224 1.431 1.00 3.18 N ATOM 0 H LYS A 20 8.081 -4.499 6.223 1.00 0.45 H new ATOM 0 HA LYS A 20 8.382 -1.847 4.960 1.00 0.45 H new ATOM 0 HB2 LYS A 20 7.294 -4.495 3.896 1.00 0.54 H new ATOM 0 HB3 LYS A 20 7.302 -2.996 2.989 1.00 0.54 H new ATOM 0 HG2 LYS A 20 9.402 -3.428 2.275 1.00 0.79 H new ATOM 0 HG3 LYS A 20 9.982 -3.387 3.929 1.00 0.79 H new ATOM 0 HD2 LYS A 20 9.333 -5.807 4.185 1.00 0.96 H new ATOM 0 HD3 LYS A 20 8.838 -5.831 2.504 1.00 0.96 H new ATOM 0 HE2 LYS A 20 11.664 -5.282 3.508 1.00 1.24 H new ATOM 0 HE3 LYS A 20 11.104 -6.794 2.823 1.00 1.24 H new ATOM 0 HZ1 LYS A 20 12.221 -5.626 1.135 1.00 3.18 H new ATOM 0 HZ2 LYS A 20 10.568 -5.516 0.762 1.00 3.18 H new ATOM 0 HZ3 LYS A 20 11.374 -4.186 1.442 1.00 3.18 H new ATOM 297 N ARG A 21 6.030 -1.079 5.081 1.00 0.42 N ATOM 298 CA ARG A 21 4.666 -0.512 5.104 1.00 0.39 C ATOM 299 C ARG A 21 4.477 0.412 3.898 1.00 0.44 C ATOM 300 O ARG A 21 5.486 0.893 3.383 1.00 0.71 O ATOM 301 CB ARG A 21 4.412 0.187 6.460 1.00 0.48 C ATOM 302 CG ARG A 21 4.546 1.716 6.460 1.00 0.53 C ATOM 303 CD ARG A 21 4.195 2.324 7.822 1.00 0.61 C ATOM 304 NE ARG A 21 3.778 3.729 7.668 1.00 0.69 N ATOM 305 CZ ARG A 21 4.568 4.772 7.511 1.00 1.53 C ATOM 306 NH1 ARG A 21 5.858 4.660 7.462 1.00 2.41 N ATOM 307 NH2 ARG A 21 4.091 5.971 7.368 1.00 1.71 N ATOM 0 H ARG A 21 6.727 -0.397 4.784 1.00 0.42 H new ATOM 0 HA ARG A 21 3.919 -1.301 5.018 1.00 0.39 H new ATOM 0 HB2 ARG A 21 3.408 -0.071 6.797 1.00 0.48 H new ATOM 0 HB3 ARG A 21 5.109 -0.220 7.193 1.00 0.48 H new ATOM 0 HG2 ARG A 21 5.567 1.990 6.193 1.00 0.53 H new ATOM 0 HG3 ARG A 21 3.892 2.137 5.696 1.00 0.53 H new ATOM 0 HD2 ARG A 21 3.394 1.750 8.288 1.00 0.61 H new ATOM 0 HD3 ARG A 21 5.057 2.265 8.486 1.00 0.61 H new ATOM 0 HE ARG A 21 2.775 3.913 7.685 1.00 0.69 H new ATOM 0 HH11 ARG A 21 6.294 3.742 7.546 1.00 2.41 H new ATOM 0 HH12 ARG A 21 6.438 5.490 7.339 1.00 2.41 H new ATOM 0 HH21 ARG A 21 3.082 6.123 7.376 1.00 1.71 H new ATOM 0 HH22 ARG A 21 4.725 6.761 7.248 1.00 1.71 H new ATOM 321 N CYS A 22 3.242 0.743 3.506 1.00 0.35 N ATOM 322 CA CYS A 22 2.955 1.671 2.401 1.00 0.42 C ATOM 323 C CYS A 22 3.823 2.947 2.418 1.00 0.76 C ATOM 324 O CYS A 22 4.596 3.199 1.491 1.00 1.38 O ATOM 325 CB CYS A 22 1.459 2.013 2.454 1.00 0.36 C ATOM 326 SG CYS A 22 0.429 0.612 2.000 1.00 0.33 S ATOM 0 H CYS A 22 2.403 0.371 3.950 1.00 0.35 H new ATOM 0 HA CYS A 22 3.210 1.178 1.463 1.00 0.42 H new ATOM 0 HB2 CYS A 22 1.198 2.343 3.460 1.00 0.36 H new ATOM 0 HB3 CYS A 22 1.254 2.846 1.782 1.00 0.36 H new ATOM 0 HG CYS A 22 -0.786 0.813 2.417 1.00 0.33 H new ATOM 331 N GLY A 23 3.794 3.703 3.520 1.00 0.86 N ATOM 332 CA GLY A 23 4.578 4.929 3.721 1.00 1.14 C ATOM 333 C GLY A 23 6.111 4.807 3.613 1.00 1.58 C ATOM 334 O GLY A 23 6.788 5.837 3.640 1.00 2.20 O ATOM 0 H GLY A 23 3.207 3.473 4.322 1.00 0.86 H new ATOM 0 HA2 GLY A 23 4.245 5.667 2.991 1.00 1.14 H new ATOM 0 HA3 GLY A 23 4.339 5.326 4.708 1.00 1.14 H new ATOM 338 N THR A 24 6.667 3.596 3.472 1.00 1.63 N ATOM 339 CA THR A 24 8.095 3.344 3.187 1.00 2.29 C ATOM 340 C THR A 24 8.344 2.262 2.116 1.00 2.30 C ATOM 341 O THR A 24 9.472 1.784 1.975 1.00 3.38 O ATOM 342 CB THR A 24 8.872 3.103 4.492 1.00 2.74 C ATOM 343 OG1 THR A 24 10.260 3.265 4.298 1.00 3.32 O ATOM 344 CG2 THR A 24 8.635 1.720 5.082 1.00 4.23 C ATOM 0 H THR A 24 6.124 2.737 3.555 1.00 1.63 H new ATOM 0 HA THR A 24 8.490 4.251 2.729 1.00 2.29 H new ATOM 0 HB THR A 24 8.494 3.848 5.192 1.00 2.74 H new ATOM 0 HG1 THR A 24 10.520 2.864 3.443 1.00 3.32 H new ATOM 0 HG21 THR A 24 9.211 1.613 6.001 1.00 4.23 H new ATOM 0 HG22 THR A 24 7.575 1.595 5.302 1.00 4.23 H new ATOM 0 HG23 THR A 24 8.949 0.960 4.366 1.00 4.23 H new ATOM 352 N CYS A 25 7.328 1.842 1.349 1.00 1.43 N ATOM 353 CA CYS A 25 7.463 0.786 0.336 1.00 1.44 C ATOM 354 C CYS A 25 8.374 1.267 -0.806 1.00 1.57 C ATOM 355 O CYS A 25 9.508 0.814 -0.943 1.00 2.66 O ATOM 356 CB CYS A 25 6.061 0.318 -0.107 1.00 1.43 C ATOM 357 SG CYS A 25 5.296 1.193 -1.501 1.00 0.62 S ATOM 0 H CYS A 25 6.386 2.227 1.414 1.00 1.43 H new ATOM 0 HA CYS A 25 7.957 -0.094 0.748 1.00 1.44 H new ATOM 0 HB2 CYS A 25 6.124 -0.739 -0.365 1.00 1.43 H new ATOM 0 HB3 CYS A 25 5.392 0.398 0.750 1.00 1.43 H new ATOM 0 HG CYS A 25 4.128 0.679 -1.747 1.00 0.62 H new ATOM 362 N ARG A 26 7.878 2.256 -1.545 1.00 1.24 N ATOM 363 CA ARG A 26 8.539 3.198 -2.461 1.00 1.47 C ATOM 364 C ARG A 26 7.556 4.313 -2.841 1.00 1.09 C ATOM 365 O ARG A 26 7.985 5.448 -3.019 1.00 1.68 O ATOM 366 CB ARG A 26 9.050 2.446 -3.710 1.00 2.14 C ATOM 367 CG ARG A 26 9.570 3.336 -4.857 1.00 3.47 C ATOM 368 CD ARG A 26 10.745 4.252 -4.480 1.00 3.66 C ATOM 369 NE ARG A 26 11.075 5.180 -5.580 1.00 5.06 N ATOM 370 CZ ARG A 26 12.180 5.882 -5.754 1.00 6.01 C ATOM 371 NH1 ARG A 26 13.158 5.863 -4.904 1.00 6.05 N ATOM 372 NH2 ARG A 26 12.321 6.638 -6.798 1.00 7.37 N ATOM 0 H ARG A 26 6.876 2.444 -1.515 1.00 1.24 H new ATOM 0 HA ARG A 26 9.400 3.652 -1.970 1.00 1.47 H new ATOM 0 HB2 ARG A 26 9.851 1.773 -3.404 1.00 2.14 H new ATOM 0 HB3 ARG A 26 8.241 1.825 -4.094 1.00 2.14 H new ATOM 0 HG2 ARG A 26 9.877 2.696 -5.684 1.00 3.47 H new ATOM 0 HG3 ARG A 26 8.748 3.953 -5.220 1.00 3.47 H new ATOM 0 HD2 ARG A 26 10.493 4.820 -3.585 1.00 3.66 H new ATOM 0 HD3 ARG A 26 11.618 3.646 -4.238 1.00 3.66 H new ATOM 0 HE ARG A 26 10.358 5.293 -6.297 1.00 5.06 H new ATOM 0 HH11 ARG A 26 13.091 5.291 -4.062 1.00 6.05 H new ATOM 0 HH12 ARG A 26 13.995 6.420 -5.077 1.00 6.05 H new ATOM 0 HH21 ARG A 26 11.575 6.694 -7.492 1.00 7.37 H new ATOM 0 HH22 ARG A 26 13.177 7.177 -6.925 1.00 7.37 H new ATOM 386 N GLN A 27 6.254 4.013 -2.939 1.00 0.64 N ATOM 387 CA GLN A 27 5.214 4.988 -3.285 1.00 1.14 C ATOM 388 C GLN A 27 4.447 5.485 -2.041 1.00 1.50 C ATOM 389 O GLN A 27 4.968 6.331 -1.306 1.00 3.28 O ATOM 390 CB GLN A 27 4.307 4.457 -4.416 1.00 1.73 C ATOM 391 CG GLN A 27 5.004 4.111 -5.751 1.00 2.00 C ATOM 392 CD GLN A 27 5.531 5.289 -6.573 1.00 2.59 C ATOM 393 OE1 GLN A 27 5.933 6.334 -6.080 1.00 3.32 O ATOM 394 NE2 GLN A 27 5.587 5.159 -7.879 1.00 3.22 N ATOM 0 H GLN A 27 5.890 3.074 -2.778 1.00 0.64 H new ATOM 0 HA GLN A 27 5.700 5.877 -3.686 1.00 1.14 H new ATOM 0 HB2 GLN A 27 3.798 3.563 -4.055 1.00 1.73 H new ATOM 0 HB3 GLN A 27 3.538 5.203 -4.616 1.00 1.73 H new ATOM 0 HG2 GLN A 27 5.839 3.444 -5.537 1.00 2.00 H new ATOM 0 HG3 GLN A 27 4.300 3.552 -6.368 1.00 2.00 H new ATOM 0 HE21 GLN A 27 5.260 4.300 -8.320 1.00 3.22 H new ATOM 0 HE22 GLN A 27 5.958 5.917 -8.452 1.00 3.22 H new ATOM 403 N PHE A 28 3.225 4.987 -1.801 1.00 0.72 N ATOM 404 CA PHE A 28 2.153 5.654 -1.041 1.00 0.66 C ATOM 405 C PHE A 28 1.818 7.071 -1.558 1.00 0.71 C ATOM 406 O PHE A 28 2.625 7.733 -2.215 1.00 0.94 O ATOM 407 CB PHE A 28 2.418 5.601 0.475 1.00 0.61 C ATOM 408 CG PHE A 28 1.343 6.240 1.337 1.00 0.61 C ATOM 409 CD1 PHE A 28 0.029 5.733 1.318 1.00 1.63 C ATOM 410 CD2 PHE A 28 1.639 7.375 2.117 1.00 1.79 C ATOM 411 CE1 PHE A 28 -0.991 6.383 2.037 1.00 1.61 C ATOM 412 CE2 PHE A 28 0.625 8.004 2.861 1.00 1.90 C ATOM 413 CZ PHE A 28 -0.692 7.521 2.805 1.00 0.86 C ATOM 0 H PHE A 28 2.943 4.069 -2.145 1.00 0.72 H new ATOM 0 HA PHE A 28 1.243 5.081 -1.220 1.00 0.66 H new ATOM 0 HB2 PHE A 28 2.529 4.558 0.773 1.00 0.61 H new ATOM 0 HB3 PHE A 28 3.368 6.094 0.680 1.00 0.61 H new ATOM 0 HD1 PHE A 28 -0.196 4.843 0.750 1.00 1.63 H new ATOM 0 HD2 PHE A 28 2.647 7.763 2.144 1.00 1.79 H new ATOM 0 HE1 PHE A 28 -2.003 6.008 1.999 1.00 1.61 H new ATOM 0 HE2 PHE A 28 0.860 8.860 3.476 1.00 1.90 H new ATOM 0 HZ PHE A 28 -1.475 8.024 3.352 1.00 0.86 H new ATOM 423 N ARG A 29 0.588 7.530 -1.301 1.00 0.75 N ATOM 424 CA ARG A 29 0.093 8.839 -1.734 1.00 0.84 C ATOM 425 C ARG A 29 -0.903 9.423 -0.710 1.00 0.90 C ATOM 426 O ARG A 29 -2.050 8.978 -0.664 1.00 0.96 O ATOM 427 CB ARG A 29 -0.504 8.654 -3.145 1.00 0.88 C ATOM 428 CG ARG A 29 -1.085 9.921 -3.773 1.00 1.15 C ATOM 429 CD ARG A 29 -0.006 10.991 -3.926 1.00 1.40 C ATOM 430 NE ARG A 29 -0.547 12.255 -4.450 1.00 1.70 N ATOM 431 CZ ARG A 29 0.010 13.442 -4.296 1.00 2.23 C ATOM 432 NH1 ARG A 29 1.113 13.627 -3.630 1.00 2.71 N ATOM 433 NH2 ARG A 29 -0.524 14.505 -4.816 1.00 2.47 N ATOM 0 H ARG A 29 -0.102 6.992 -0.777 1.00 0.75 H new ATOM 0 HA ARG A 29 0.896 9.574 -1.786 1.00 0.84 H new ATOM 0 HB2 ARG A 29 0.272 8.264 -3.803 1.00 0.88 H new ATOM 0 HB3 ARG A 29 -1.289 7.899 -3.095 1.00 0.88 H new ATOM 0 HG2 ARG A 29 -1.513 9.687 -4.748 1.00 1.15 H new ATOM 0 HG3 ARG A 29 -1.896 10.302 -3.152 1.00 1.15 H new ATOM 0 HD2 ARG A 29 0.464 11.172 -2.959 1.00 1.40 H new ATOM 0 HD3 ARG A 29 0.773 10.626 -4.595 1.00 1.40 H new ATOM 0 HE ARG A 29 -1.421 12.211 -4.973 1.00 1.70 H new ATOM 0 HH11 ARG A 29 1.587 12.834 -3.198 1.00 2.71 H new ATOM 0 HH12 ARG A 29 1.503 14.565 -3.540 1.00 2.71 H new ATOM 0 HH21 ARG A 29 -1.388 14.431 -5.354 1.00 2.47 H new ATOM 0 HH22 ARG A 29 -0.080 15.414 -4.687 1.00 2.47 H new ATOM 447 N PRO A 30 -0.511 10.421 0.106 1.00 0.95 N ATOM 448 CA PRO A 30 -1.397 11.025 1.104 1.00 1.01 C ATOM 449 C PRO A 30 -2.654 11.686 0.495 1.00 1.07 C ATOM 450 O PRO A 30 -2.565 12.253 -0.602 1.00 1.11 O ATOM 451 CB PRO A 30 -0.540 12.061 1.844 1.00 1.15 C ATOM 452 CG PRO A 30 0.895 11.583 1.636 1.00 1.25 C ATOM 453 CD PRO A 30 0.840 10.946 0.252 1.00 1.02 C ATOM 0 HA PRO A 30 -1.788 10.253 1.767 1.00 1.01 H new ATOM 0 HB2 PRO A 30 -0.688 13.062 1.439 1.00 1.15 H new ATOM 0 HB3 PRO A 30 -0.795 12.105 2.903 1.00 1.15 H new ATOM 0 HG2 PRO A 30 1.606 12.408 1.674 1.00 1.25 H new ATOM 0 HG3 PRO A 30 1.198 10.866 2.400 1.00 1.25 H new ATOM 0 HD2 PRO A 30 1.060 11.679 -0.524 1.00 1.02 H new ATOM 0 HD3 PRO A 30 1.580 10.151 0.158 1.00 1.02 H new ATOM 461 N PRO A 31 -3.811 11.695 1.191 1.00 1.12 N ATOM 462 CA PRO A 31 -4.036 11.108 2.515 1.00 1.14 C ATOM 463 C PRO A 31 -4.295 9.588 2.517 1.00 0.98 C ATOM 464 O PRO A 31 -3.968 8.940 3.514 1.00 0.93 O ATOM 465 CB PRO A 31 -5.246 11.868 3.076 1.00 1.32 C ATOM 466 CG PRO A 31 -6.056 12.217 1.829 1.00 1.32 C ATOM 467 CD PRO A 31 -4.962 12.502 0.801 1.00 1.24 C ATOM 0 HA PRO A 31 -3.134 11.209 3.118 1.00 1.14 H new ATOM 0 HB2 PRO A 31 -5.820 11.253 3.769 1.00 1.32 H new ATOM 0 HB3 PRO A 31 -4.942 12.762 3.620 1.00 1.32 H new ATOM 0 HG2 PRO A 31 -6.701 11.395 1.519 1.00 1.32 H new ATOM 0 HG3 PRO A 31 -6.698 13.083 1.990 1.00 1.32 H new ATOM 0 HD2 PRO A 31 -5.296 12.243 -0.204 1.00 1.24 H new ATOM 0 HD3 PRO A 31 -4.707 13.562 0.789 1.00 1.24 H new ATOM 475 N SER A 32 -4.866 9.014 1.449 1.00 0.97 N ATOM 476 CA SER A 32 -5.370 7.625 1.431 1.00 0.93 C ATOM 477 C SER A 32 -5.339 6.956 0.044 1.00 0.88 C ATOM 478 O SER A 32 -6.260 6.227 -0.326 1.00 0.96 O ATOM 479 CB SER A 32 -6.775 7.559 2.055 1.00 1.16 C ATOM 480 OG SER A 32 -7.693 8.421 1.401 1.00 1.54 O ATOM 0 H SER A 32 -4.994 9.502 0.562 1.00 0.97 H new ATOM 0 HA SER A 32 -4.676 7.043 2.038 1.00 0.93 H new ATOM 0 HB2 SER A 32 -7.144 6.534 2.007 1.00 1.16 H new ATOM 0 HB3 SER A 32 -6.715 7.828 3.110 1.00 1.16 H new ATOM 0 HG SER A 32 -8.572 8.347 1.827 1.00 1.54 H new ATOM 486 N SER A 33 -4.290 7.198 -0.739 1.00 0.80 N ATOM 487 CA SER A 33 -4.062 6.613 -2.070 1.00 0.75 C ATOM 488 C SER A 33 -2.712 5.887 -2.139 1.00 0.67 C ATOM 489 O SER A 33 -1.875 5.978 -1.241 1.00 0.67 O ATOM 490 CB SER A 33 -4.118 7.701 -3.156 1.00 0.78 C ATOM 491 OG SER A 33 -5.415 8.245 -3.280 1.00 0.92 O ATOM 0 H SER A 33 -3.542 7.832 -0.457 1.00 0.80 H new ATOM 0 HA SER A 33 -4.855 5.886 -2.247 1.00 0.75 H new ATOM 0 HB2 SER A 33 -3.412 8.495 -2.913 1.00 0.78 H new ATOM 0 HB3 SER A 33 -3.807 7.279 -4.111 1.00 0.78 H new ATOM 0 HG SER A 33 -5.415 8.934 -3.977 1.00 0.92 H new ATOM 497 N CYS A 34 -2.468 5.195 -3.252 1.00 0.62 N ATOM 498 CA CYS A 34 -1.135 4.756 -3.664 1.00 0.47 C ATOM 499 C CYS A 34 -0.812 5.248 -5.087 1.00 0.62 C ATOM 500 O CYS A 34 -1.652 5.868 -5.744 1.00 0.88 O ATOM 501 CB CYS A 34 -1.069 3.236 -3.529 1.00 0.26 C ATOM 502 SG CYS A 34 0.603 2.653 -3.805 1.00 0.45 S ATOM 0 H CYS A 34 -3.203 4.919 -3.903 1.00 0.62 H new ATOM 0 HA CYS A 34 -0.371 5.192 -3.021 1.00 0.47 H new ATOM 0 HB2 CYS A 34 -1.405 2.938 -2.536 1.00 0.26 H new ATOM 0 HB3 CYS A 34 -1.745 2.772 -4.247 1.00 0.26 H new ATOM 0 HG CYS A 34 1.449 3.552 -3.398 1.00 0.45 H new ATOM 507 N ILE A 35 0.404 4.957 -5.552 1.00 0.56 N ATOM 508 CA ILE A 35 0.878 5.191 -6.931 1.00 0.74 C ATOM 509 C ILE A 35 1.318 3.865 -7.591 1.00 0.67 C ATOM 510 O ILE A 35 1.413 3.787 -8.818 1.00 0.86 O ATOM 511 CB ILE A 35 1.988 6.279 -6.992 1.00 1.18 C ATOM 512 CG1 ILE A 35 1.752 7.435 -5.989 1.00 1.40 C ATOM 513 CG2 ILE A 35 2.132 6.839 -8.421 1.00 1.85 C ATOM 514 CD1 ILE A 35 2.817 8.540 -5.985 1.00 1.83 C ATOM 0 H ILE A 35 1.120 4.535 -4.960 1.00 0.56 H new ATOM 0 HA ILE A 35 0.041 5.583 -7.509 1.00 0.74 H new ATOM 0 HB ILE A 35 2.916 5.786 -6.704 1.00 1.18 H new ATOM 0 HG12 ILE A 35 0.785 7.889 -6.207 1.00 1.40 H new ATOM 0 HG13 ILE A 35 1.688 7.014 -4.986 1.00 1.40 H new ATOM 0 HG21 ILE A 35 2.914 7.598 -8.437 1.00 1.85 H new ATOM 0 HG22 ILE A 35 2.396 6.031 -9.103 1.00 1.85 H new ATOM 0 HG23 ILE A 35 1.188 7.285 -8.734 1.00 1.85 H new ATOM 0 HD11 ILE A 35 2.553 9.297 -5.247 1.00 1.83 H new ATOM 0 HD12 ILE A 35 3.786 8.110 -5.733 1.00 1.83 H new ATOM 0 HD13 ILE A 35 2.869 8.999 -6.972 1.00 1.83 H new ATOM 526 N THR A 36 1.536 2.794 -6.815 1.00 0.68 N ATOM 527 CA THR A 36 1.698 1.431 -7.356 1.00 0.95 C ATOM 528 C THR A 36 0.346 0.737 -7.523 1.00 0.93 C ATOM 529 O THR A 36 0.187 -0.053 -8.444 1.00 1.27 O ATOM 530 CB THR A 36 2.596 0.529 -6.486 1.00 1.17 C ATOM 531 OG1 THR A 36 3.438 1.257 -5.622 1.00 1.51 O ATOM 532 CG2 THR A 36 3.503 -0.341 -7.351 1.00 2.15 C ATOM 0 H THR A 36 1.605 2.844 -5.799 1.00 0.68 H new ATOM 0 HA THR A 36 2.182 1.567 -8.323 1.00 0.95 H new ATOM 0 HB THR A 36 1.904 -0.074 -5.898 1.00 1.17 H new ATOM 0 HG1 THR A 36 3.982 0.635 -5.095 1.00 1.51 H new ATOM 0 HG21 THR A 36 4.125 -0.967 -6.711 1.00 2.15 H new ATOM 0 HG22 THR A 36 2.893 -0.974 -7.995 1.00 2.15 H new ATOM 0 HG23 THR A 36 4.140 0.296 -7.965 1.00 2.15 H new ATOM 540 N VAL A 37 -0.636 1.044 -6.669 1.00 0.72 N ATOM 541 CA VAL A 37 -1.983 0.440 -6.685 1.00 0.91 C ATOM 542 C VAL A 37 -3.092 1.494 -6.667 1.00 0.87 C ATOM 543 O VAL A 37 -2.857 2.676 -6.401 1.00 0.76 O ATOM 544 CB VAL A 37 -2.175 -0.581 -5.541 1.00 1.05 C ATOM 545 CG1 VAL A 37 -1.118 -1.683 -5.577 1.00 2.50 C ATOM 546 CG2 VAL A 37 -2.148 0.033 -4.141 1.00 1.47 C ATOM 0 H VAL A 37 -0.519 1.735 -5.928 1.00 0.72 H new ATOM 0 HA VAL A 37 -2.061 -0.101 -7.628 1.00 0.91 H new ATOM 0 HB VAL A 37 -3.170 -0.988 -5.722 1.00 1.05 H new ATOM 0 HG11 VAL A 37 -1.290 -2.379 -4.756 1.00 2.50 H new ATOM 0 HG12 VAL A 37 -1.182 -2.217 -6.525 1.00 2.50 H new ATOM 0 HG13 VAL A 37 -0.127 -1.240 -5.476 1.00 2.50 H new ATOM 0 HG21 VAL A 37 -2.290 -0.751 -3.397 1.00 1.47 H new ATOM 0 HG22 VAL A 37 -1.187 0.520 -3.976 1.00 1.47 H new ATOM 0 HG23 VAL A 37 -2.948 0.768 -4.051 1.00 1.47 H new ATOM 556 N GLU A 38 -4.321 1.077 -6.961 1.00 1.01 N ATOM 557 CA GLU A 38 -5.521 1.905 -6.784 1.00 1.01 C ATOM 558 C GLU A 38 -5.776 2.342 -5.329 1.00 0.94 C ATOM 559 O GLU A 38 -5.435 1.650 -4.374 1.00 1.21 O ATOM 560 CB GLU A 38 -6.759 1.160 -7.308 1.00 1.42 C ATOM 561 CG GLU A 38 -6.775 1.152 -8.836 1.00 1.83 C ATOM 562 CD GLU A 38 -8.040 0.526 -9.438 1.00 2.37 C ATOM 563 OE1 GLU A 38 -7.978 -0.591 -10.001 1.00 3.62 O ATOM 564 OE2 GLU A 38 -9.107 1.185 -9.418 1.00 2.61 O ATOM 0 H GLU A 38 -4.518 0.148 -7.332 1.00 1.01 H new ATOM 0 HA GLU A 38 -5.338 2.814 -7.358 1.00 1.01 H new ATOM 0 HB2 GLU A 38 -6.760 0.136 -6.934 1.00 1.42 H new ATOM 0 HB3 GLU A 38 -7.664 1.638 -6.932 1.00 1.42 H new ATOM 0 HG2 GLU A 38 -6.681 2.176 -9.197 1.00 1.83 H new ATOM 0 HG3 GLU A 38 -5.903 0.606 -9.196 1.00 1.83 H new ATOM 571 N SER A 39 -6.461 3.475 -5.187 1.00 0.89 N ATOM 572 CA SER A 39 -7.126 3.937 -3.956 1.00 1.01 C ATOM 573 C SER A 39 -8.394 3.112 -3.635 1.00 1.54 C ATOM 574 O SER A 39 -8.931 2.463 -4.539 1.00 1.94 O ATOM 575 CB SER A 39 -7.484 5.428 -4.115 1.00 1.04 C ATOM 576 OG SER A 39 -8.180 5.679 -5.328 1.00 1.90 O ATOM 0 H SER A 39 -6.577 4.131 -5.959 1.00 0.89 H new ATOM 0 HA SER A 39 -6.439 3.800 -3.121 1.00 1.01 H new ATOM 0 HB2 SER A 39 -8.097 5.746 -3.272 1.00 1.04 H new ATOM 0 HB3 SER A 39 -6.572 6.025 -4.089 1.00 1.04 H new ATOM 0 HG SER A 39 -8.391 6.634 -5.392 1.00 1.90 H new ATOM 582 N PRO A 40 -8.930 3.141 -2.396 1.00 1.61 N ATOM 583 CA PRO A 40 -8.368 3.741 -1.184 1.00 1.30 C ATOM 584 C PRO A 40 -7.354 2.819 -0.485 1.00 1.05 C ATOM 585 O PRO A 40 -7.428 1.592 -0.583 1.00 1.31 O ATOM 586 CB PRO A 40 -9.572 4.015 -0.283 1.00 1.54 C ATOM 587 CG PRO A 40 -10.500 2.849 -0.612 1.00 2.12 C ATOM 588 CD PRO A 40 -10.248 2.593 -2.100 1.00 2.10 C ATOM 0 HA PRO A 40 -7.809 4.646 -1.420 1.00 1.30 H new ATOM 0 HB2 PRO A 40 -9.296 4.029 0.771 1.00 1.54 H new ATOM 0 HB3 PRO A 40 -10.034 4.977 -0.504 1.00 1.54 H new ATOM 0 HG2 PRO A 40 -10.268 1.971 -0.010 1.00 2.12 H new ATOM 0 HG3 PRO A 40 -11.543 3.101 -0.420 1.00 2.12 H new ATOM 0 HD2 PRO A 40 -10.284 1.526 -2.322 1.00 2.10 H new ATOM 0 HD3 PRO A 40 -11.013 3.071 -2.711 1.00 2.10 H new ATOM 596 N ILE A 41 -6.414 3.438 0.228 1.00 0.70 N ATOM 597 CA ILE A 41 -5.216 2.831 0.828 1.00 0.60 C ATOM 598 C ILE A 41 -4.932 3.457 2.206 1.00 0.52 C ATOM 599 O ILE A 41 -5.371 4.569 2.500 1.00 0.72 O ATOM 600 CB ILE A 41 -4.051 2.986 -0.190 1.00 0.68 C ATOM 601 CG1 ILE A 41 -4.093 1.878 -1.268 1.00 1.30 C ATOM 602 CG2 ILE A 41 -2.633 3.105 0.397 1.00 1.54 C ATOM 603 CD1 ILE A 41 -3.888 0.438 -0.772 1.00 1.57 C ATOM 0 H ILE A 41 -6.468 4.439 0.417 1.00 0.70 H new ATOM 0 HA ILE A 41 -5.354 1.767 1.022 1.00 0.60 H new ATOM 0 HB ILE A 41 -4.242 3.961 -0.637 1.00 0.68 H new ATOM 0 HG12 ILE A 41 -5.056 1.931 -1.776 1.00 1.30 H new ATOM 0 HG13 ILE A 41 -3.327 2.096 -2.013 1.00 1.30 H new ATOM 0 HG21 ILE A 41 -1.911 3.208 -0.413 1.00 1.54 H new ATOM 0 HG22 ILE A 41 -2.579 3.981 1.044 1.00 1.54 H new ATOM 0 HG23 ILE A 41 -2.403 2.211 0.977 1.00 1.54 H new ATOM 0 HD11 ILE A 41 -3.938 -0.249 -1.617 1.00 1.57 H new ATOM 0 HD12 ILE A 41 -2.912 0.353 -0.293 1.00 1.57 H new ATOM 0 HD13 ILE A 41 -4.668 0.186 -0.053 1.00 1.57 H new ATOM 615 N SER A 42 -4.215 2.733 3.065 1.00 0.64 N ATOM 616 CA SER A 42 -3.705 3.192 4.367 1.00 0.67 C ATOM 617 C SER A 42 -2.205 3.475 4.284 1.00 0.61 C ATOM 618 O SER A 42 -1.477 2.726 3.634 1.00 0.61 O ATOM 619 CB SER A 42 -3.966 2.102 5.412 1.00 0.77 C ATOM 620 OG SER A 42 -3.251 2.308 6.617 1.00 1.05 O ATOM 0 H SER A 42 -3.959 1.765 2.868 1.00 0.64 H new ATOM 0 HA SER A 42 -4.215 4.113 4.649 1.00 0.67 H new ATOM 0 HB2 SER A 42 -5.033 2.065 5.631 1.00 0.77 H new ATOM 0 HB3 SER A 42 -3.692 1.133 4.995 1.00 0.77 H new ATOM 0 HG SER A 42 -3.456 1.586 7.247 1.00 1.05 H new ATOM 626 N GLU A 43 -1.696 4.469 5.016 1.00 0.64 N ATOM 627 CA GLU A 43 -0.247 4.699 5.109 1.00 0.62 C ATOM 628 C GLU A 43 0.541 3.521 5.719 1.00 0.57 C ATOM 629 O GLU A 43 1.763 3.472 5.578 1.00 0.69 O ATOM 630 CB GLU A 43 0.054 5.999 5.868 1.00 0.74 C ATOM 631 CG GLU A 43 -0.323 5.968 7.353 1.00 0.82 C ATOM 632 CD GLU A 43 0.385 7.080 8.135 1.00 1.20 C ATOM 633 OE1 GLU A 43 1.642 7.092 8.169 1.00 2.48 O ATOM 634 OE2 GLU A 43 -0.300 7.963 8.711 1.00 1.91 O ATOM 0 H GLU A 43 -2.261 5.127 5.552 1.00 0.64 H new ATOM 0 HA GLU A 43 0.100 4.790 4.080 1.00 0.62 H new ATOM 0 HB2 GLU A 43 1.118 6.218 5.781 1.00 0.74 H new ATOM 0 HB3 GLU A 43 -0.481 6.818 5.387 1.00 0.74 H new ATOM 0 HG2 GLU A 43 -1.402 6.078 7.458 1.00 0.82 H new ATOM 0 HG3 GLU A 43 -0.059 4.999 7.776 1.00 0.82 H new ATOM 641 N ASN A 44 -0.122 2.564 6.380 1.00 0.58 N ATOM 642 CA ASN A 44 0.461 1.402 7.023 1.00 0.61 C ATOM 643 C ASN A 44 0.240 0.086 6.241 1.00 0.69 C ATOM 644 O ASN A 44 1.037 -0.842 6.375 1.00 1.44 O ATOM 645 CB ASN A 44 -0.212 1.345 8.405 1.00 0.67 C ATOM 646 CG ASN A 44 0.452 2.143 9.501 1.00 2.51 C ATOM 647 OD1 ASN A 44 1.301 2.999 9.295 1.00 4.53 O ATOM 648 ND2 ASN A 44 0.094 1.823 10.719 1.00 2.54 N ATOM 0 H ASN A 44 -1.137 2.591 6.480 1.00 0.58 H new ATOM 0 HA ASN A 44 1.545 1.498 7.079 1.00 0.61 H new ATOM 0 HB2 ASN A 44 -1.239 1.694 8.301 1.00 0.67 H new ATOM 0 HB3 ASN A 44 -0.260 0.303 8.720 1.00 0.67 H new ATOM 0 HD21 ASN A 44 0.525 2.290 11.517 1.00 2.54 H new ATOM 0 HD22 ASN A 44 -0.616 1.106 10.870 1.00 2.54 H new ATOM 655 N GLY A 45 -0.840 -0.022 5.465 1.00 0.70 N ATOM 656 CA GLY A 45 -1.412 -1.290 4.991 1.00 0.80 C ATOM 657 C GLY A 45 -0.772 -1.931 3.755 1.00 0.98 C ATOM 658 O GLY A 45 -1.423 -2.038 2.717 1.00 2.14 O ATOM 0 H GLY A 45 -1.359 0.793 5.138 1.00 0.70 H new ATOM 0 HA2 GLY A 45 -1.361 -2.009 5.808 1.00 0.80 H new ATOM 0 HA3 GLY A 45 -2.468 -1.125 4.777 1.00 0.80 H new ATOM 662 N TRP A 46 0.489 -2.340 3.888 1.00 0.60 N ATOM 663 CA TRP A 46 1.350 -2.919 2.845 1.00 0.51 C ATOM 664 C TRP A 46 0.644 -3.818 1.805 1.00 0.48 C ATOM 665 O TRP A 46 -0.178 -4.668 2.160 1.00 0.46 O ATOM 666 CB TRP A 46 2.425 -3.742 3.569 1.00 0.49 C ATOM 667 CG TRP A 46 3.438 -4.434 2.714 1.00 0.50 C ATOM 668 CD1 TRP A 46 4.537 -3.873 2.161 1.00 0.54 C ATOM 669 CD2 TRP A 46 3.431 -5.822 2.262 1.00 0.55 C ATOM 670 NE1 TRP A 46 5.237 -4.827 1.446 1.00 0.60 N ATOM 671 CE2 TRP A 46 4.613 -6.055 1.498 1.00 0.59 C ATOM 672 CE3 TRP A 46 2.538 -6.905 2.411 1.00 0.62 C ATOM 673 CZ2 TRP A 46 4.905 -7.309 0.943 1.00 0.68 C ATOM 674 CZ3 TRP A 46 2.812 -8.161 1.840 1.00 0.71 C ATOM 675 CH2 TRP A 46 3.993 -8.362 1.104 1.00 0.74 C ATOM 0 H TRP A 46 0.972 -2.274 4.784 1.00 0.60 H new ATOM 0 HA TRP A 46 1.743 -2.086 2.262 1.00 0.51 H new ATOM 0 HB2 TRP A 46 2.955 -3.080 4.254 1.00 0.49 H new ATOM 0 HB3 TRP A 46 1.923 -4.495 4.177 1.00 0.49 H new ATOM 0 HD1 TRP A 46 4.824 -2.837 2.262 1.00 0.54 H new ATOM 0 HE1 TRP A 46 6.106 -4.645 0.943 1.00 0.60 H new ATOM 0 HE3 TRP A 46 1.627 -6.767 2.974 1.00 0.62 H new ATOM 0 HZ2 TRP A 46 5.824 -7.463 0.397 1.00 0.68 H new ATOM 0 HZ3 TRP A 46 2.113 -8.974 1.967 1.00 0.71 H new ATOM 0 HH2 TRP A 46 4.198 -9.326 0.663 1.00 0.74 H new ATOM 686 N CYS A 47 1.045 -3.701 0.533 1.00 0.58 N ATOM 687 CA CYS A 47 0.710 -4.618 -0.561 1.00 0.54 C ATOM 688 C CYS A 47 1.965 -5.292 -1.137 1.00 0.54 C ATOM 689 O CYS A 47 3.101 -4.899 -0.872 1.00 0.59 O ATOM 690 CB CYS A 47 -0.040 -3.852 -1.660 1.00 0.54 C ATOM 691 SG CYS A 47 1.135 -3.117 -2.819 1.00 0.45 S ATOM 0 H CYS A 47 1.638 -2.930 0.226 1.00 0.58 H new ATOM 0 HA CYS A 47 0.070 -5.406 -0.165 1.00 0.54 H new ATOM 0 HB2 CYS A 47 -0.712 -4.527 -2.190 1.00 0.54 H new ATOM 0 HB3 CYS A 47 -0.658 -3.073 -1.214 1.00 0.54 H new ATOM 0 HG CYS A 47 0.555 -2.154 -3.472 1.00 0.45 H new ATOM 696 N ARG A 48 1.759 -6.304 -1.980 1.00 0.58 N ATOM 697 CA ARG A 48 2.827 -7.115 -2.583 1.00 0.65 C ATOM 698 C ARG A 48 3.425 -6.502 -3.844 1.00 0.68 C ATOM 699 O ARG A 48 4.487 -6.953 -4.276 1.00 0.86 O ATOM 700 CB ARG A 48 2.291 -8.521 -2.891 1.00 0.74 C ATOM 701 CG ARG A 48 1.619 -9.155 -1.669 1.00 1.38 C ATOM 702 CD ARG A 48 1.327 -10.635 -1.872 1.00 2.08 C ATOM 703 NE ARG A 48 0.370 -10.871 -2.965 1.00 3.45 N ATOM 704 CZ ARG A 48 -0.551 -11.808 -3.021 1.00 4.87 C ATOM 705 NH1 ARG A 48 -0.760 -12.667 -2.063 1.00 5.48 N ATOM 706 NH2 ARG A 48 -1.292 -11.864 -4.080 1.00 6.40 N ATOM 0 H ARG A 48 0.825 -6.592 -2.272 1.00 0.58 H new ATOM 0 HA ARG A 48 3.635 -7.160 -1.853 1.00 0.65 H new ATOM 0 HB2 ARG A 48 1.575 -8.465 -3.711 1.00 0.74 H new ATOM 0 HB3 ARG A 48 3.111 -9.157 -3.226 1.00 0.74 H new ATOM 0 HG2 ARG A 48 2.262 -9.030 -0.798 1.00 1.38 H new ATOM 0 HG3 ARG A 48 0.688 -8.629 -1.456 1.00 1.38 H new ATOM 0 HD2 ARG A 48 2.257 -11.160 -2.087 1.00 2.08 H new ATOM 0 HD3 ARG A 48 0.930 -11.055 -0.948 1.00 2.08 H new ATOM 0 HE ARG A 48 0.427 -10.240 -3.765 1.00 3.45 H new ATOM 0 HH11 ARG A 48 -0.194 -12.633 -1.215 1.00 5.48 H new ATOM 0 HH12 ARG A 48 -1.489 -13.373 -2.161 1.00 5.48 H new ATOM 0 HH21 ARG A 48 -1.152 -11.195 -4.837 1.00 6.40 H new ATOM 0 HH22 ARG A 48 -2.017 -12.578 -4.158 1.00 6.40 H new ATOM 720 N LEU A 49 2.773 -5.518 -4.469 1.00 0.64 N ATOM 721 CA LEU A 49 3.184 -4.989 -5.779 1.00 0.74 C ATOM 722 C LEU A 49 4.353 -3.989 -5.684 1.00 0.83 C ATOM 723 O LEU A 49 5.055 -3.776 -6.679 1.00 1.23 O ATOM 724 CB LEU A 49 1.942 -4.392 -6.469 1.00 0.93 C ATOM 725 CG LEU A 49 2.147 -3.966 -7.936 1.00 1.69 C ATOM 726 CD1 LEU A 49 2.515 -5.135 -8.848 1.00 1.87 C ATOM 727 CD2 LEU A 49 0.854 -3.371 -8.477 1.00 2.97 C ATOM 0 H LEU A 49 1.945 -5.063 -4.084 1.00 0.64 H new ATOM 0 HA LEU A 49 3.578 -5.804 -6.386 1.00 0.74 H new ATOM 0 HB2 LEU A 49 1.137 -5.125 -6.430 1.00 0.93 H new ATOM 0 HB3 LEU A 49 1.611 -3.524 -5.898 1.00 0.93 H new ATOM 0 HG LEU A 49 2.966 -3.247 -7.935 1.00 1.69 H new ATOM 0 HD11 LEU A 49 2.647 -4.773 -9.868 1.00 1.87 H new ATOM 0 HD12 LEU A 49 3.443 -5.589 -8.501 1.00 1.87 H new ATOM 0 HD13 LEU A 49 1.718 -5.878 -8.827 1.00 1.87 H new ATOM 0 HD21 LEU A 49 0.998 -3.069 -9.514 1.00 2.97 H new ATOM 0 HD22 LEU A 49 0.060 -4.116 -8.423 1.00 2.97 H new ATOM 0 HD23 LEU A 49 0.577 -2.501 -7.882 1.00 2.97 H new ATOM 739 N TYR A 50 4.572 -3.424 -4.491 1.00 0.82 N ATOM 740 CA TYR A 50 5.508 -2.338 -4.195 1.00 1.02 C ATOM 741 C TYR A 50 6.879 -2.422 -4.896 1.00 1.27 C ATOM 742 O TYR A 50 7.544 -3.466 -4.935 1.00 1.67 O ATOM 743 CB TYR A 50 5.692 -2.204 -2.675 1.00 1.25 C ATOM 744 CG TYR A 50 6.629 -3.217 -2.032 1.00 1.27 C ATOM 745 CD1 TYR A 50 6.228 -4.556 -1.870 1.00 2.68 C ATOM 746 CD2 TYR A 50 7.930 -2.830 -1.652 1.00 1.96 C ATOM 747 CE1 TYR A 50 7.130 -5.513 -1.364 1.00 3.45 C ATOM 748 CE2 TYR A 50 8.823 -3.778 -1.118 1.00 2.51 C ATOM 749 CZ TYR A 50 8.430 -5.124 -0.984 1.00 2.96 C ATOM 750 OH TYR A 50 9.303 -6.038 -0.486 1.00 3.93 O ATOM 0 H TYR A 50 4.070 -3.732 -3.658 1.00 0.82 H new ATOM 0 HA TYR A 50 5.043 -1.445 -4.613 1.00 1.02 H new ATOM 0 HB2 TYR A 50 6.066 -1.203 -2.460 1.00 1.25 H new ATOM 0 HB3 TYR A 50 4.714 -2.288 -2.200 1.00 1.25 H new ATOM 0 HD1 TYR A 50 5.224 -4.852 -2.135 1.00 2.68 H new ATOM 0 HD2 TYR A 50 8.243 -1.803 -1.771 1.00 1.96 H new ATOM 0 HE1 TYR A 50 6.825 -6.545 -1.267 1.00 3.45 H new ATOM 0 HE2 TYR A 50 9.812 -3.473 -0.810 1.00 2.51 H new ATOM 0 HH TYR A 50 9.110 -6.918 -0.871 1.00 3.93 H new