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 Set 1.1: A 27 GLN : amide:sc= 0.621 K(o=1.2,f=0.026) USER MOD Set 1.2: A 36 THR OG1 : rot 140:sc= 0.554 USER MOD Set 2.1: A 32 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 33 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 12 TYR OH : rot 39:sc= 0.0318 USER MOD Set 3.2: A 22 CYS SG : rot 178:sc= 1.12 USER MOD Single : A 4 LYS NZ :NH3+ 166:sc= 1.26 (180deg=1.22) USER MOD Single : A 6 SER OG : rot -98:sc= 0.426 USER MOD Single : A 7 HIS : no HD1:sc= 0.792 K(o=0.79,f=-2.8!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.229 X(o=-0.23,f=-0.51) USER MOD Single : A 15 SER OG : rot 180:sc= 0.128 USER MOD Single : A 17 ASN : amide:sc= 0.644 K(o=0.64,f=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= 0.176 USER MOD Single : A 34 CYS SG : rot 170:sc= -0.829 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 47 CYS SG : rot -160:sc= -0.0143 USER MOD ----------------------------------------------------------------- ATOM 55 N LYS A 4 -11.215 5.763 4.992 1.00 2.07 N ATOM 56 CA LYS A 4 -10.744 5.368 3.652 1.00 1.72 C ATOM 57 C LYS A 4 -10.970 3.879 3.346 1.00 1.39 C ATOM 58 O LYS A 4 -11.463 3.114 4.178 1.00 1.55 O ATOM 59 CB LYS A 4 -9.302 5.864 3.431 1.00 1.94 C ATOM 60 CG LYS A 4 -9.273 7.408 3.498 1.00 2.51 C ATOM 61 CD LYS A 4 -8.215 8.086 2.619 1.00 3.31 C ATOM 62 CE LYS A 4 -8.555 7.942 1.129 1.00 4.19 C ATOM 63 NZ LYS A 4 -7.641 8.729 0.267 1.00 5.38 N ATOM 0 HA LYS A 4 -11.362 5.867 2.906 1.00 1.72 H new ATOM 0 HB2 LYS A 4 -8.641 5.444 4.189 1.00 1.94 H new ATOM 0 HB3 LYS A 4 -8.933 5.524 2.463 1.00 1.94 H new ATOM 0 HG2 LYS A 4 -10.255 7.785 3.212 1.00 2.51 H new ATOM 0 HG3 LYS A 4 -9.106 7.707 4.533 1.00 2.51 H new ATOM 0 HD2 LYS A 4 -8.146 9.142 2.878 1.00 3.31 H new ATOM 0 HD3 LYS A 4 -7.238 7.645 2.816 1.00 3.31 H new ATOM 0 HE2 LYS A 4 -8.503 6.891 0.846 1.00 4.19 H new ATOM 0 HE3 LYS A 4 -9.581 8.267 0.959 1.00 4.19 H new ATOM 0 HZ1 LYS A 4 -7.748 8.424 -0.722 1.00 5.38 H new ATOM 0 HZ2 LYS A 4 -7.874 9.739 0.345 1.00 5.38 H new ATOM 0 HZ3 LYS A 4 -6.659 8.576 0.572 1.00 5.38 H new ATOM 77 N ALA A 5 -10.664 3.499 2.107 1.00 1.26 N ATOM 78 CA ALA A 5 -10.900 2.157 1.578 1.00 1.08 C ATOM 79 C ALA A 5 -10.207 1.060 2.407 1.00 0.80 C ATOM 80 O ALA A 5 -9.076 1.222 2.873 1.00 0.76 O ATOM 81 CB ALA A 5 -10.449 2.119 0.111 1.00 1.21 C ATOM 0 H ALA A 5 -10.236 4.129 1.428 1.00 1.26 H new ATOM 0 HA ALA A 5 -11.967 1.944 1.643 1.00 1.08 H new ATOM 0 HB1 ALA A 5 -10.620 1.122 -0.296 1.00 1.21 H new ATOM 0 HB2 ALA A 5 -11.019 2.849 -0.464 1.00 1.21 H new ATOM 0 HB3 ALA A 5 -9.387 2.359 0.050 1.00 1.21 H new ATOM 87 N SER A 6 -10.892 -0.071 2.575 1.00 0.79 N ATOM 88 CA SER A 6 -10.377 -1.265 3.250 1.00 0.76 C ATOM 89 C SER A 6 -9.312 -1.993 2.419 1.00 0.67 C ATOM 90 O SER A 6 -9.130 -1.731 1.227 1.00 0.70 O ATOM 91 CB SER A 6 -11.547 -2.203 3.556 1.00 0.93 C ATOM 92 OG SER A 6 -12.000 -2.807 2.360 1.00 0.99 O ATOM 0 H SER A 6 -11.847 -0.186 2.236 1.00 0.79 H new ATOM 0 HA SER A 6 -9.891 -0.951 4.174 1.00 0.76 H new ATOM 0 HB2 SER A 6 -11.235 -2.969 4.266 1.00 0.93 H new ATOM 0 HB3 SER A 6 -12.359 -1.646 4.024 1.00 0.93 H new ATOM 0 HG SER A 6 -12.781 -2.320 2.023 1.00 0.99 H new ATOM 98 N HIS A 7 -8.625 -2.968 3.022 1.00 0.71 N ATOM 99 CA HIS A 7 -7.646 -3.806 2.313 1.00 0.74 C ATOM 100 C HIS A 7 -8.311 -4.670 1.220 1.00 0.85 C ATOM 101 O HIS A 7 -7.678 -4.952 0.199 1.00 0.98 O ATOM 102 CB HIS A 7 -6.841 -4.634 3.336 1.00 0.97 C ATOM 103 CG HIS A 7 -5.831 -3.843 4.146 1.00 1.61 C ATOM 104 ND1 HIS A 7 -4.595 -4.331 4.586 1.00 2.61 N ATOM 105 CD2 HIS A 7 -5.939 -2.539 4.540 1.00 1.92 C ATOM 106 CE1 HIS A 7 -3.976 -3.296 5.184 1.00 3.25 C ATOM 107 NE2 HIS A 7 -4.764 -2.211 5.173 1.00 2.85 N ATOM 0 H HIS A 7 -8.729 -3.200 4.010 1.00 0.71 H new ATOM 0 HA HIS A 7 -6.945 -3.164 1.780 1.00 0.74 H new ATOM 0 HB2 HIS A 7 -7.539 -5.114 4.022 1.00 0.97 H new ATOM 0 HB3 HIS A 7 -6.317 -5.429 2.806 1.00 0.97 H new ATOM 0 HD2 HIS A 7 -6.787 -1.889 4.384 1.00 1.92 H new ATOM 0 HE1 HIS A 7 -2.985 -3.334 5.612 1.00 3.25 H new ATOM 0 HE2 HIS A 7 -4.531 -1.299 5.567 1.00 2.85 H new ATOM 115 N LYS A 8 -9.604 -5.000 1.370 1.00 0.95 N ATOM 116 CA LYS A 8 -10.475 -5.585 0.334 1.00 1.10 C ATOM 117 C LYS A 8 -10.708 -4.612 -0.824 1.00 1.11 C ATOM 118 O LYS A 8 -10.349 -4.910 -1.964 1.00 1.24 O ATOM 119 CB LYS A 8 -11.801 -6.035 0.973 1.00 1.28 C ATOM 120 CG LYS A 8 -12.690 -6.868 0.035 1.00 1.99 C ATOM 121 CD LYS A 8 -12.291 -8.349 0.003 1.00 2.12 C ATOM 122 CE LYS A 8 -13.310 -9.191 -0.767 1.00 3.36 C ATOM 123 NZ LYS A 8 -12.916 -10.618 -0.794 1.00 3.89 N ATOM 0 H LYS A 8 -10.093 -4.861 2.254 1.00 0.95 H new ATOM 0 HA LYS A 8 -9.977 -6.456 -0.091 1.00 1.10 H new ATOM 0 HB2 LYS A 8 -11.583 -6.620 1.866 1.00 1.28 H new ATOM 0 HB3 LYS A 8 -12.355 -5.154 1.296 1.00 1.28 H new ATOM 0 HG2 LYS A 8 -13.729 -6.782 0.354 1.00 1.99 H new ATOM 0 HG3 LYS A 8 -12.632 -6.458 -0.973 1.00 1.99 H new ATOM 0 HD2 LYS A 8 -11.309 -8.452 -0.460 1.00 2.12 H new ATOM 0 HD3 LYS A 8 -12.204 -8.725 1.022 1.00 2.12 H new ATOM 0 HE2 LYS A 8 -14.292 -9.091 -0.304 1.00 3.36 H new ATOM 0 HE3 LYS A 8 -13.399 -8.816 -1.787 1.00 3.36 H new ATOM 0 HZ1 LYS A 8 -13.626 -11.164 -1.323 1.00 3.89 H new ATOM 0 HZ2 LYS A 8 -11.990 -10.714 -1.257 1.00 3.89 H new ATOM 0 HZ3 LYS A 8 -12.855 -10.980 0.179 1.00 3.89 H new ATOM 137 N ASP A 9 -11.265 -3.438 -0.533 1.00 1.06 N ATOM 138 CA ASP A 9 -11.692 -2.444 -1.514 1.00 1.18 C ATOM 139 C ASP A 9 -10.521 -1.779 -2.264 1.00 1.19 C ATOM 140 O ASP A 9 -10.683 -1.371 -3.416 1.00 1.43 O ATOM 141 CB ASP A 9 -12.547 -1.401 -0.776 1.00 1.19 C ATOM 142 CG ASP A 9 -14.006 -1.831 -0.572 1.00 2.03 C ATOM 143 OD1 ASP A 9 -14.505 -1.784 0.579 1.00 2.92 O ATOM 144 OD2 ASP A 9 -14.676 -2.189 -1.572 1.00 2.85 O ATOM 0 H ASP A 9 -11.437 -3.143 0.428 1.00 1.06 H new ATOM 0 HA ASP A 9 -12.271 -2.945 -2.290 1.00 1.18 H new ATOM 0 HB2 ASP A 9 -12.098 -1.199 0.196 1.00 1.19 H new ATOM 0 HB3 ASP A 9 -12.528 -0.466 -1.337 1.00 1.19 H new ATOM 149 N ALA A 10 -9.330 -1.709 -1.658 1.00 1.02 N ATOM 150 CA ALA A 10 -8.100 -1.208 -2.283 1.00 1.11 C ATOM 151 C ALA A 10 -7.301 -2.282 -3.065 1.00 1.21 C ATOM 152 O ALA A 10 -6.251 -1.982 -3.639 1.00 1.35 O ATOM 153 CB ALA A 10 -7.253 -0.550 -1.187 1.00 1.00 C ATOM 0 H ALA A 10 -9.191 -2.008 -0.693 1.00 1.02 H new ATOM 0 HA ALA A 10 -8.376 -0.481 -3.047 1.00 1.11 H new ATOM 0 HB1 ALA A 10 -6.330 -0.167 -1.621 1.00 1.00 H new ATOM 0 HB2 ALA A 10 -7.812 0.272 -0.739 1.00 1.00 H new ATOM 0 HB3 ALA A 10 -7.015 -1.287 -0.420 1.00 1.00 H new ATOM 159 N GLY A 11 -7.753 -3.544 -3.064 1.00 1.22 N ATOM 160 CA GLY A 11 -7.057 -4.662 -3.723 1.00 1.39 C ATOM 161 C GLY A 11 -5.699 -5.028 -3.102 1.00 1.36 C ATOM 162 O GLY A 11 -4.874 -5.654 -3.774 1.00 1.55 O ATOM 0 H GLY A 11 -8.619 -3.821 -2.602 1.00 1.22 H new ATOM 0 HA2 GLY A 11 -7.702 -5.540 -3.696 1.00 1.39 H new ATOM 0 HA3 GLY A 11 -6.905 -4.410 -4.773 1.00 1.39 H new ATOM 166 N TYR A 12 -5.455 -4.614 -1.849 1.00 1.23 N ATOM 167 CA TYR A 12 -4.160 -4.682 -1.159 1.00 1.30 C ATOM 168 C TYR A 12 -3.699 -6.132 -0.938 1.00 1.51 C ATOM 169 O TYR A 12 -4.509 -6.971 -0.518 1.00 1.82 O ATOM 170 CB TYR A 12 -4.255 -3.901 0.161 1.00 1.51 C ATOM 171 CG TYR A 12 -2.923 -3.623 0.837 1.00 2.04 C ATOM 172 CD1 TYR A 12 -2.373 -4.553 1.738 1.00 3.47 C ATOM 173 CD2 TYR A 12 -2.239 -2.420 0.585 1.00 2.08 C ATOM 174 CE1 TYR A 12 -1.158 -4.281 2.393 1.00 4.16 C ATOM 175 CE2 TYR A 12 -1.014 -2.151 1.219 1.00 2.60 C ATOM 176 CZ TYR A 12 -0.477 -3.076 2.133 1.00 3.44 C ATOM 177 OH TYR A 12 0.700 -2.806 2.752 1.00 4.18 O ATOM 0 H TYR A 12 -6.186 -4.206 -1.266 1.00 1.23 H new ATOM 0 HA TYR A 12 -3.399 -4.222 -1.789 1.00 1.30 H new ATOM 0 HB2 TYR A 12 -4.754 -2.951 -0.031 1.00 1.51 H new ATOM 0 HB3 TYR A 12 -4.887 -4.459 0.852 1.00 1.51 H new ATOM 0 HD1 TYR A 12 -2.888 -5.483 1.928 1.00 3.47 H new ATOM 0 HD2 TYR A 12 -2.658 -1.698 -0.100 1.00 2.08 H new ATOM 0 HE1 TYR A 12 -0.749 -4.994 3.093 1.00 4.16 H new ATOM 0 HE2 TYR A 12 -0.485 -1.234 1.005 1.00 2.60 H new ATOM 0 HH TYR A 12 1.233 -3.626 2.812 1.00 4.18 H new ATOM 187 N GLN A 13 -2.429 -6.441 -1.241 1.00 1.47 N ATOM 188 CA GLN A 13 -2.023 -7.814 -1.587 1.00 1.48 C ATOM 189 C GLN A 13 -0.796 -8.404 -0.862 1.00 1.54 C ATOM 190 O GLN A 13 0.140 -7.716 -0.449 1.00 1.63 O ATOM 191 CB GLN A 13 -1.911 -7.932 -3.120 1.00 1.31 C ATOM 192 CG GLN A 13 -0.760 -7.144 -3.777 1.00 0.96 C ATOM 193 CD GLN A 13 -0.767 -7.224 -5.287 1.00 0.94 C ATOM 194 OE1 GLN A 13 -1.789 -7.386 -5.945 1.00 1.37 O ATOM 195 NE2 GLN A 13 0.385 -7.120 -5.902 1.00 0.83 N ATOM 0 H GLN A 13 -1.667 -5.763 -1.254 1.00 1.47 H new ATOM 0 HA GLN A 13 -2.819 -8.449 -1.198 1.00 1.48 H new ATOM 0 HB2 GLN A 13 -1.796 -8.985 -3.376 1.00 1.31 H new ATOM 0 HB3 GLN A 13 -2.851 -7.598 -3.560 1.00 1.31 H new ATOM 0 HG2 GLN A 13 -0.826 -6.099 -3.475 1.00 0.96 H new ATOM 0 HG3 GLN A 13 0.191 -7.524 -3.404 1.00 0.96 H new ATOM 0 HE21 GLN A 13 1.240 -6.985 -5.363 1.00 0.83 H new ATOM 0 HE22 GLN A 13 0.426 -7.174 -6.920 1.00 0.83 H new ATOM 204 N GLU A 14 -0.787 -9.737 -0.753 1.00 1.69 N ATOM 205 CA GLU A 14 0.348 -10.564 -0.301 1.00 1.91 C ATOM 206 C GLU A 14 1.271 -11.019 -1.450 1.00 2.03 C ATOM 207 O GLU A 14 2.380 -11.495 -1.205 1.00 2.47 O ATOM 208 CB GLU A 14 -0.183 -11.743 0.537 1.00 2.27 C ATOM 209 CG GLU A 14 -0.988 -12.772 -0.273 1.00 2.46 C ATOM 210 CD GLU A 14 -1.987 -13.532 0.606 1.00 3.43 C ATOM 211 OE1 GLU A 14 -3.200 -13.209 0.558 1.00 4.33 O ATOM 212 OE2 GLU A 14 -1.575 -14.460 1.342 1.00 4.04 O ATOM 0 H GLU A 14 -1.606 -10.299 -0.987 1.00 1.69 H new ATOM 0 HA GLU A 14 0.987 -9.945 0.328 1.00 1.91 H new ATOM 0 HB2 GLU A 14 0.659 -12.247 1.011 1.00 2.27 H new ATOM 0 HB3 GLU A 14 -0.812 -11.353 1.337 1.00 2.27 H new ATOM 0 HG2 GLU A 14 -1.523 -12.265 -1.076 1.00 2.46 H new ATOM 0 HG3 GLU A 14 -0.305 -13.480 -0.743 1.00 2.46 H new ATOM 219 N SER A 15 0.851 -10.826 -2.703 1.00 2.04 N ATOM 220 CA SER A 15 1.640 -11.034 -3.927 1.00 2.64 C ATOM 221 C SER A 15 2.615 -9.870 -4.195 1.00 1.84 C ATOM 222 O SER A 15 2.462 -8.782 -3.621 1.00 1.16 O ATOM 223 CB SER A 15 0.710 -11.256 -5.137 1.00 3.59 C ATOM 224 OG SER A 15 -0.553 -10.632 -4.955 1.00 3.60 O ATOM 0 H SER A 15 -0.096 -10.504 -2.905 1.00 2.04 H new ATOM 0 HA SER A 15 2.243 -11.929 -3.777 1.00 2.64 H new ATOM 0 HB2 SER A 15 1.184 -10.862 -6.036 1.00 3.59 H new ATOM 0 HB3 SER A 15 0.568 -12.325 -5.294 1.00 3.59 H new ATOM 0 HG SER A 15 -1.114 -10.793 -5.742 1.00 3.60 H new ATOM 230 N PRO A 16 3.631 -10.057 -5.056 1.00 2.63 N ATOM 231 CA PRO A 16 4.505 -8.980 -5.517 1.00 2.34 C ATOM 232 C PRO A 16 3.859 -8.213 -6.687 1.00 1.49 C ATOM 233 O PRO A 16 2.964 -8.736 -7.355 1.00 1.92 O ATOM 234 CB PRO A 16 5.788 -9.700 -5.929 1.00 3.50 C ATOM 235 CG PRO A 16 5.270 -11.015 -6.520 1.00 4.77 C ATOM 236 CD PRO A 16 4.010 -11.312 -5.700 1.00 4.15 C ATOM 0 HA PRO A 16 4.694 -8.223 -4.756 1.00 2.34 H new ATOM 0 HB2 PRO A 16 6.357 -9.125 -6.660 1.00 3.50 H new ATOM 0 HB3 PRO A 16 6.446 -9.872 -5.077 1.00 3.50 H new ATOM 0 HG2 PRO A 16 5.042 -10.915 -7.581 1.00 4.77 H new ATOM 0 HG3 PRO A 16 6.006 -11.813 -6.426 1.00 4.77 H new ATOM 0 HD2 PRO A 16 3.207 -11.678 -6.340 1.00 4.15 H new ATOM 0 HD3 PRO A 16 4.203 -12.086 -4.958 1.00 4.15 H new ATOM 244 N ASN A 17 4.324 -6.994 -6.977 1.00 1.18 N ATOM 245 CA ASN A 17 3.954 -6.248 -8.186 1.00 0.91 C ATOM 246 C ASN A 17 5.170 -5.564 -8.850 1.00 1.09 C ATOM 247 O ASN A 17 5.181 -4.351 -9.065 1.00 1.29 O ATOM 248 CB ASN A 17 2.800 -5.264 -7.913 1.00 1.00 C ATOM 249 CG ASN A 17 2.164 -4.782 -9.211 1.00 1.07 C ATOM 250 OD1 ASN A 17 2.164 -5.454 -10.238 1.00 1.37 O ATOM 251 ND2 ASN A 17 1.593 -3.608 -9.226 1.00 1.48 N ATOM 0 H ASN A 17 4.975 -6.491 -6.373 1.00 1.18 H new ATOM 0 HA ASN A 17 3.586 -6.975 -8.910 1.00 0.91 H new ATOM 0 HB2 ASN A 17 2.045 -5.748 -7.294 1.00 1.00 H new ATOM 0 HB3 ASN A 17 3.174 -4.409 -7.349 1.00 1.00 H new ATOM 0 HD21 ASN A 17 1.157 -3.264 -10.081 1.00 1.48 H new ATOM 0 HD22 ASN A 17 1.583 -3.035 -8.382 1.00 1.48 H new ATOM 258 N GLY A 18 6.219 -6.337 -9.143 1.00 1.33 N ATOM 259 CA GLY A 18 7.424 -5.868 -9.841 1.00 1.59 C ATOM 260 C GLY A 18 8.065 -4.622 -9.214 1.00 1.71 C ATOM 261 O GLY A 18 8.606 -4.674 -8.106 1.00 1.89 O ATOM 0 H GLY A 18 6.257 -7.326 -8.898 1.00 1.33 H new ATOM 0 HA2 GLY A 18 8.159 -6.673 -9.856 1.00 1.59 H new ATOM 0 HA3 GLY A 18 7.169 -5.650 -10.878 1.00 1.59 H new ATOM 265 N ALA A 19 8.002 -3.494 -9.926 1.00 1.84 N ATOM 266 CA ALA A 19 8.572 -2.203 -9.526 1.00 2.15 C ATOM 267 C ALA A 19 7.745 -1.402 -8.492 1.00 1.78 C ATOM 268 O ALA A 19 8.196 -0.332 -8.069 1.00 2.07 O ATOM 269 CB ALA A 19 8.772 -1.374 -10.803 1.00 2.82 C ATOM 0 H ALA A 19 7.535 -3.452 -10.832 1.00 1.84 H new ATOM 0 HA ALA A 19 9.509 -2.413 -9.010 1.00 2.15 H new ATOM 0 HB1 ALA A 19 9.196 -0.404 -10.544 1.00 2.82 H new ATOM 0 HB2 ALA A 19 9.451 -1.899 -11.475 1.00 2.82 H new ATOM 0 HB3 ALA A 19 7.811 -1.230 -11.298 1.00 2.82 H new ATOM 275 N LYS A 20 6.535 -1.853 -8.121 1.00 1.31 N ATOM 276 CA LYS A 20 5.555 -1.051 -7.366 1.00 1.20 C ATOM 277 C LYS A 20 5.236 -1.658 -5.989 1.00 1.02 C ATOM 278 O LYS A 20 4.802 -2.808 -5.918 1.00 1.09 O ATOM 279 CB LYS A 20 4.266 -0.851 -8.193 1.00 1.21 C ATOM 280 CG LYS A 20 4.434 -0.383 -9.655 1.00 1.42 C ATOM 281 CD LYS A 20 4.510 -1.537 -10.673 1.00 1.26 C ATOM 282 CE LYS A 20 4.492 -1.017 -12.117 1.00 1.55 C ATOM 283 NZ LYS A 20 4.653 -2.116 -13.101 1.00 1.89 N ATOM 0 H LYS A 20 6.206 -2.794 -8.338 1.00 1.31 H new ATOM 0 HA LYS A 20 6.009 -0.077 -7.183 1.00 1.20 H new ATOM 0 HB2 LYS A 20 3.719 -1.794 -8.200 1.00 1.21 H new ATOM 0 HB3 LYS A 20 3.641 -0.124 -7.675 1.00 1.21 H new ATOM 0 HG2 LYS A 20 3.598 0.266 -9.917 1.00 1.42 H new ATOM 0 HG3 LYS A 20 5.340 0.218 -9.732 1.00 1.42 H new ATOM 0 HD2 LYS A 20 5.420 -2.113 -10.504 1.00 1.26 H new ATOM 0 HD3 LYS A 20 3.670 -2.215 -10.519 1.00 1.26 H new ATOM 0 HE2 LYS A 20 3.553 -0.496 -12.304 1.00 1.55 H new ATOM 0 HE3 LYS A 20 5.292 -0.289 -12.251 1.00 1.55 H new ATOM 0 HZ1 LYS A 20 4.636 -1.725 -14.064 1.00 1.89 H new ATOM 0 HZ2 LYS A 20 5.561 -2.597 -12.939 1.00 1.89 H new ATOM 0 HZ3 LYS A 20 3.875 -2.798 -12.990 1.00 1.89 H new ATOM 297 N ARG A 21 5.424 -0.906 -4.894 1.00 0.90 N ATOM 298 CA ARG A 21 5.002 -1.271 -3.518 1.00 0.85 C ATOM 299 C ARG A 21 4.926 -0.041 -2.605 1.00 0.78 C ATOM 300 O ARG A 21 5.607 0.946 -2.852 1.00 1.19 O ATOM 301 CB ARG A 21 5.930 -2.359 -2.913 1.00 1.12 C ATOM 302 CG ARG A 21 7.082 -1.819 -2.047 1.00 0.93 C ATOM 303 CD ARG A 21 7.995 -2.924 -1.511 1.00 1.31 C ATOM 304 NE ARG A 21 8.947 -2.379 -0.523 1.00 1.38 N ATOM 305 CZ ARG A 21 10.236 -2.125 -0.717 1.00 1.87 C ATOM 306 NH1 ARG A 21 10.790 -2.201 -1.892 1.00 2.44 N ATOM 307 NH2 ARG A 21 11.020 -1.785 0.263 1.00 2.18 N ATOM 0 H ARG A 21 5.887 0.002 -4.935 1.00 0.90 H new ATOM 0 HA ARG A 21 3.998 -1.690 -3.588 1.00 0.85 H new ATOM 0 HB2 ARG A 21 5.326 -3.036 -2.308 1.00 1.12 H new ATOM 0 HB3 ARG A 21 6.352 -2.949 -3.726 1.00 1.12 H new ATOM 0 HG2 ARG A 21 7.675 -1.119 -2.636 1.00 0.93 H new ATOM 0 HG3 ARG A 21 6.668 -1.259 -1.209 1.00 0.93 H new ATOM 0 HD2 ARG A 21 7.394 -3.708 -1.050 1.00 1.31 H new ATOM 0 HD3 ARG A 21 8.541 -3.383 -2.335 1.00 1.31 H new ATOM 0 HE ARG A 21 8.576 -2.176 0.405 1.00 1.38 H new ATOM 0 HH11 ARG A 21 10.231 -2.463 -2.704 1.00 2.44 H new ATOM 0 HH12 ARG A 21 11.784 -1.998 -2.001 1.00 2.44 H new ATOM 0 HH21 ARG A 21 10.649 -1.708 1.210 1.00 2.18 H new ATOM 0 HH22 ARG A 21 12.006 -1.596 0.085 1.00 2.18 H new ATOM 321 N CYS A 22 4.243 -0.157 -1.468 1.00 0.69 N ATOM 322 CA CYS A 22 4.165 0.840 -0.397 1.00 0.82 C ATOM 323 C CYS A 22 5.493 1.544 -0.028 1.00 1.05 C ATOM 324 O CYS A 22 5.602 2.754 -0.196 1.00 1.56 O ATOM 325 CB CYS A 22 3.516 0.112 0.779 1.00 0.81 C ATOM 326 SG CYS A 22 1.940 -0.557 0.150 1.00 0.64 S ATOM 0 H CYS A 22 3.699 -0.993 -1.256 1.00 0.69 H new ATOM 0 HA CYS A 22 3.574 1.692 -0.734 1.00 0.82 H new ATOM 0 HB2 CYS A 22 4.160 -0.687 1.146 1.00 0.81 H new ATOM 0 HB3 CYS A 22 3.346 0.793 1.613 1.00 0.81 H new ATOM 0 HG CYS A 22 1.352 -1.238 1.089 1.00 0.64 H new ATOM 331 N GLY A 23 6.548 0.819 0.358 1.00 1.06 N ATOM 332 CA GLY A 23 7.892 1.373 0.628 1.00 1.22 C ATOM 333 C GLY A 23 8.561 2.121 -0.541 1.00 1.54 C ATOM 334 O GLY A 23 9.539 2.846 -0.338 1.00 2.08 O ATOM 0 H GLY A 23 6.497 -0.190 0.496 1.00 1.06 H new ATOM 0 HA2 GLY A 23 7.819 2.055 1.475 1.00 1.22 H new ATOM 0 HA3 GLY A 23 8.546 0.556 0.932 1.00 1.22 H new ATOM 338 N THR A 24 8.007 1.991 -1.747 1.00 1.57 N ATOM 339 CA THR A 24 8.422 2.616 -3.015 1.00 2.05 C ATOM 340 C THR A 24 7.361 3.622 -3.519 1.00 1.56 C ATOM 341 O THR A 24 7.523 4.228 -4.578 1.00 1.71 O ATOM 342 CB THR A 24 8.707 1.489 -4.038 1.00 3.01 C ATOM 343 OG1 THR A 24 9.605 0.554 -3.470 1.00 3.83 O ATOM 344 CG2 THR A 24 9.369 1.928 -5.342 1.00 3.61 C ATOM 0 H THR A 24 7.188 1.398 -1.879 1.00 1.57 H new ATOM 0 HA THR A 24 9.332 3.198 -2.869 1.00 2.05 H new ATOM 0 HB THR A 24 7.719 1.092 -4.270 1.00 3.01 H new ATOM 0 HG1 THR A 24 9.785 -0.161 -4.116 1.00 3.83 H new ATOM 0 HG21 THR A 24 9.522 1.060 -5.983 1.00 3.61 H new ATOM 0 HG22 THR A 24 8.727 2.647 -5.852 1.00 3.61 H new ATOM 0 HG23 THR A 24 10.331 2.391 -5.124 1.00 3.61 H new ATOM 352 N CYS A 25 6.280 3.856 -2.764 1.00 1.45 N ATOM 353 CA CYS A 25 5.100 4.628 -3.173 1.00 1.30 C ATOM 354 C CYS A 25 5.184 6.123 -2.822 1.00 1.80 C ATOM 355 O CYS A 25 6.000 6.546 -2.003 1.00 2.75 O ATOM 356 CB CYS A 25 3.863 3.955 -2.558 1.00 1.14 C ATOM 357 SG CYS A 25 2.297 4.679 -3.079 1.00 0.91 S ATOM 0 H CYS A 25 6.201 3.498 -1.812 1.00 1.45 H new ATOM 0 HA CYS A 25 5.036 4.618 -4.261 1.00 1.30 H new ATOM 0 HB2 CYS A 25 3.868 2.898 -2.823 1.00 1.14 H new ATOM 0 HB3 CYS A 25 3.934 4.012 -1.472 1.00 1.14 H new ATOM 0 HG CYS A 25 1.315 4.044 -2.511 1.00 0.91 H new ATOM 362 N ARG A 26 4.294 6.925 -3.420 1.00 1.43 N ATOM 363 CA ARG A 26 4.068 8.351 -3.090 1.00 1.82 C ATOM 364 C ARG A 26 3.099 8.538 -1.909 1.00 1.55 C ATOM 365 O ARG A 26 3.039 9.605 -1.304 1.00 1.98 O ATOM 366 CB ARG A 26 3.587 9.075 -4.368 1.00 2.23 C ATOM 367 CG ARG A 26 3.426 10.595 -4.196 1.00 3.32 C ATOM 368 CD ARG A 26 3.134 11.305 -5.524 1.00 4.04 C ATOM 369 NE ARG A 26 2.994 12.759 -5.304 1.00 5.24 N ATOM 370 CZ ARG A 26 3.820 13.707 -5.705 1.00 6.55 C ATOM 371 NH1 ARG A 26 4.705 13.511 -6.637 1.00 7.25 N ATOM 372 NH2 ARG A 26 3.766 14.882 -5.148 1.00 7.70 N ATOM 0 H ARG A 26 3.689 6.595 -4.172 1.00 1.43 H new ATOM 0 HA ARG A 26 5.005 8.794 -2.754 1.00 1.82 H new ATOM 0 HB2 ARG A 26 4.297 8.883 -5.172 1.00 2.23 H new ATOM 0 HB3 ARG A 26 2.632 8.650 -4.677 1.00 2.23 H new ATOM 0 HG2 ARG A 26 2.616 10.795 -3.494 1.00 3.32 H new ATOM 0 HG3 ARG A 26 4.336 11.007 -3.759 1.00 3.32 H new ATOM 0 HD2 ARG A 26 3.940 11.113 -6.233 1.00 4.04 H new ATOM 0 HD3 ARG A 26 2.220 10.907 -5.965 1.00 4.04 H new ATOM 0 HE ARG A 26 2.170 13.063 -4.786 1.00 5.24 H new ATOM 0 HH11 ARG A 26 4.779 12.598 -7.086 1.00 7.25 H new ATOM 0 HH12 ARG A 26 5.325 14.270 -6.919 1.00 7.25 H new ATOM 0 HH21 ARG A 26 3.089 15.065 -4.407 1.00 7.70 H new ATOM 0 HH22 ARG A 26 4.401 15.620 -5.452 1.00 7.70 H new ATOM 386 N GLN A 27 2.330 7.501 -1.576 1.00 1.27 N ATOM 387 CA GLN A 27 1.189 7.581 -0.658 1.00 1.73 C ATOM 388 C GLN A 27 1.524 7.153 0.785 1.00 1.41 C ATOM 389 O GLN A 27 0.718 7.370 1.685 1.00 1.81 O ATOM 390 CB GLN A 27 0.074 6.697 -1.241 1.00 2.69 C ATOM 391 CG GLN A 27 -0.342 7.050 -2.686 1.00 3.55 C ATOM 392 CD GLN A 27 -1.081 8.375 -2.800 1.00 3.69 C ATOM 393 OE1 GLN A 27 -0.512 9.404 -3.147 1.00 3.76 O ATOM 394 NE2 GLN A 27 -2.364 8.395 -2.528 1.00 4.57 N ATOM 0 H GLN A 27 2.484 6.562 -1.943 1.00 1.27 H new ATOM 0 HA GLN A 27 0.879 8.623 -0.578 1.00 1.73 H new ATOM 0 HB2 GLN A 27 0.403 5.658 -1.216 1.00 2.69 H new ATOM 0 HB3 GLN A 27 -0.803 6.770 -0.597 1.00 2.69 H new ATOM 0 HG2 GLN A 27 0.549 7.085 -3.313 1.00 3.55 H new ATOM 0 HG3 GLN A 27 -0.976 6.255 -3.077 1.00 3.55 H new ATOM 0 HE21 GLN A 27 -2.838 7.539 -2.239 1.00 4.57 H new ATOM 0 HE22 GLN A 27 -2.888 9.267 -2.605 1.00 4.57 H new ATOM 403 N PHE A 28 2.695 6.539 0.998 1.00 1.13 N ATOM 404 CA PHE A 28 3.036 5.705 2.160 1.00 1.00 C ATOM 405 C PHE A 28 3.278 6.456 3.480 1.00 1.12 C ATOM 406 O PHE A 28 2.934 5.916 4.531 1.00 2.26 O ATOM 407 CB PHE A 28 4.265 4.877 1.748 1.00 0.95 C ATOM 408 CG PHE A 28 4.960 4.023 2.802 1.00 0.86 C ATOM 409 CD1 PHE A 28 4.232 3.240 3.719 1.00 1.96 C ATOM 410 CD2 PHE A 28 6.367 3.982 2.833 1.00 2.49 C ATOM 411 CE1 PHE A 28 4.906 2.464 4.682 1.00 1.73 C ATOM 412 CE2 PHE A 28 7.040 3.202 3.792 1.00 2.78 C ATOM 413 CZ PHE A 28 6.310 2.449 4.723 1.00 1.20 C ATOM 0 H PHE A 28 3.467 6.613 0.335 1.00 1.13 H new ATOM 0 HA PHE A 28 2.170 5.087 2.399 1.00 1.00 H new ATOM 0 HB2 PHE A 28 3.961 4.217 0.936 1.00 0.95 H new ATOM 0 HB3 PHE A 28 5.005 5.565 1.340 1.00 0.95 H new ATOM 0 HD1 PHE A 28 3.153 3.235 3.684 1.00 1.96 H new ATOM 0 HD2 PHE A 28 6.935 4.554 2.114 1.00 2.49 H new ATOM 0 HE1 PHE A 28 4.341 1.878 5.392 1.00 1.73 H new ATOM 0 HE2 PHE A 28 8.120 3.183 3.811 1.00 2.78 H new ATOM 0 HZ PHE A 28 6.825 1.860 5.468 1.00 1.20 H new ATOM 423 N ARG A 29 3.873 7.661 3.442 1.00 0.88 N ATOM 424 CA ARG A 29 4.234 8.488 4.618 1.00 0.96 C ATOM 425 C ARG A 29 4.865 7.649 5.760 1.00 0.95 C ATOM 426 O ARG A 29 4.214 7.369 6.779 1.00 1.11 O ATOM 427 CB ARG A 29 3.023 9.368 4.982 1.00 1.14 C ATOM 428 CG ARG A 29 3.113 10.215 6.258 1.00 1.85 C ATOM 429 CD ARG A 29 4.400 11.028 6.404 1.00 2.94 C ATOM 430 NE ARG A 29 4.437 11.651 7.734 1.00 4.36 N ATOM 431 CZ ARG A 29 5.508 12.009 8.412 1.00 5.71 C ATOM 432 NH1 ARG A 29 6.709 12.002 7.920 1.00 5.96 N ATOM 433 NH2 ARG A 29 5.401 12.382 9.646 1.00 7.19 N ATOM 0 H ARG A 29 4.127 8.107 2.561 1.00 0.88 H new ATOM 0 HA ARG A 29 5.046 9.176 4.384 1.00 0.96 H new ATOM 0 HB2 ARG A 29 2.834 10.041 4.146 1.00 1.14 H new ATOM 0 HB3 ARG A 29 2.152 8.719 5.071 1.00 1.14 H new ATOM 0 HG2 ARG A 29 2.264 10.899 6.283 1.00 1.85 H new ATOM 0 HG3 ARG A 29 3.017 9.556 7.121 1.00 1.85 H new ATOM 0 HD2 ARG A 29 5.268 10.383 6.269 1.00 2.94 H new ATOM 0 HD3 ARG A 29 4.449 11.794 5.630 1.00 2.94 H new ATOM 0 HE ARG A 29 3.536 11.825 8.180 1.00 4.36 H new ATOM 0 HH11 ARG A 29 6.863 11.707 6.956 1.00 5.96 H new ATOM 0 HH12 ARG A 29 7.498 12.291 8.498 1.00 5.96 H new ATOM 0 HH21 ARG A 29 4.486 12.399 10.096 1.00 7.19 H new ATOM 0 HH22 ARG A 29 6.232 12.659 10.169 1.00 7.19 H new ATOM 447 N PRO A 30 6.142 7.233 5.587 1.00 0.97 N ATOM 448 CA PRO A 30 6.829 6.314 6.493 1.00 1.00 C ATOM 449 C PRO A 30 6.784 6.760 7.969 1.00 1.02 C ATOM 450 O PRO A 30 6.888 7.962 8.239 1.00 1.15 O ATOM 451 CB PRO A 30 8.277 6.219 5.997 1.00 1.21 C ATOM 452 CG PRO A 30 8.214 6.638 4.533 1.00 1.40 C ATOM 453 CD PRO A 30 7.015 7.579 4.468 1.00 1.16 C ATOM 0 HA PRO A 30 6.326 5.347 6.478 1.00 1.00 H new ATOM 0 HB2 PRO A 30 8.935 6.874 6.568 1.00 1.21 H new ATOM 0 HB3 PRO A 30 8.666 5.206 6.102 1.00 1.21 H new ATOM 0 HG2 PRO A 30 9.131 7.138 4.221 1.00 1.40 H new ATOM 0 HG3 PRO A 30 8.082 5.777 3.877 1.00 1.40 H new ATOM 0 HD2 PRO A 30 7.336 8.618 4.536 1.00 1.16 H new ATOM 0 HD3 PRO A 30 6.489 7.469 3.520 1.00 1.16 H new ATOM 461 N PRO A 31 6.664 5.816 8.925 1.00 0.99 N ATOM 462 CA PRO A 31 6.836 4.372 8.737 1.00 0.97 C ATOM 463 C PRO A 31 5.553 3.589 8.401 1.00 0.88 C ATOM 464 O PRO A 31 5.664 2.428 8.012 1.00 0.88 O ATOM 465 CB PRO A 31 7.433 3.895 10.066 1.00 1.10 C ATOM 466 CG PRO A 31 6.763 4.804 11.095 1.00 1.14 C ATOM 467 CD PRO A 31 6.633 6.131 10.347 1.00 1.07 C ATOM 0 HA PRO A 31 7.465 4.187 7.866 1.00 0.97 H new ATOM 0 HB2 PRO A 31 7.212 2.844 10.253 1.00 1.10 H new ATOM 0 HB3 PRO A 31 8.518 4.000 10.081 1.00 1.10 H new ATOM 0 HG2 PRO A 31 5.792 4.418 11.403 1.00 1.14 H new ATOM 0 HG3 PRO A 31 7.366 4.906 11.997 1.00 1.14 H new ATOM 0 HD2 PRO A 31 5.703 6.635 10.611 1.00 1.07 H new ATOM 0 HD3 PRO A 31 7.447 6.806 10.612 1.00 1.07 H new ATOM 475 N SER A 32 4.349 4.154 8.585 1.00 0.96 N ATOM 476 CA SER A 32 3.116 3.340 8.673 1.00 1.13 C ATOM 477 C SER A 32 1.812 3.955 8.132 1.00 1.09 C ATOM 478 O SER A 32 0.762 3.320 8.278 1.00 1.25 O ATOM 479 CB SER A 32 2.906 2.914 10.135 1.00 1.58 C ATOM 480 OG SER A 32 2.647 4.040 10.955 1.00 2.39 O ATOM 0 H SER A 32 4.199 5.159 8.675 1.00 0.96 H new ATOM 0 HA SER A 32 3.303 2.503 8.000 1.00 1.13 H new ATOM 0 HB2 SER A 32 2.074 2.213 10.198 1.00 1.58 H new ATOM 0 HB3 SER A 32 3.791 2.391 10.497 1.00 1.58 H new ATOM 0 HG SER A 32 2.515 3.747 11.881 1.00 2.39 H new ATOM 486 N SER A 33 1.832 5.143 7.516 1.00 1.05 N ATOM 487 CA SER A 33 0.614 5.956 7.321 1.00 1.12 C ATOM 488 C SER A 33 0.219 6.200 5.861 1.00 1.16 C ATOM 489 O SER A 33 0.233 7.330 5.369 1.00 1.97 O ATOM 490 CB SER A 33 0.741 7.292 8.040 1.00 1.29 C ATOM 491 OG SER A 33 0.992 7.120 9.425 1.00 1.53 O ATOM 0 H SER A 33 2.680 5.569 7.141 1.00 1.05 H new ATOM 0 HA SER A 33 -0.188 5.356 7.751 1.00 1.12 H new ATOM 0 HB2 SER A 33 1.549 7.871 7.593 1.00 1.29 H new ATOM 0 HB3 SER A 33 -0.175 7.867 7.905 1.00 1.29 H new ATOM 0 HG SER A 33 1.070 7.997 9.855 1.00 1.53 H new ATOM 497 N CYS A 34 -0.241 5.146 5.187 1.00 0.71 N ATOM 498 CA CYS A 34 -0.765 5.273 3.819 1.00 0.54 C ATOM 499 C CYS A 34 -1.972 6.224 3.789 1.00 0.58 C ATOM 500 O CYS A 34 -2.865 6.129 4.639 1.00 0.83 O ATOM 501 CB CYS A 34 -1.088 3.914 3.179 1.00 0.55 C ATOM 502 SG CYS A 34 -1.721 4.228 1.504 1.00 0.49 S ATOM 0 H CYS A 34 -0.263 4.197 5.560 1.00 0.71 H new ATOM 0 HA CYS A 34 0.025 5.708 3.208 1.00 0.54 H new ATOM 0 HB2 CYS A 34 -0.196 3.288 3.140 1.00 0.55 H new ATOM 0 HB3 CYS A 34 -1.828 3.378 3.773 1.00 0.55 H new ATOM 0 HG CYS A 34 -1.804 3.105 0.854 1.00 0.49 H new ATOM 507 N ILE A 35 -1.997 7.132 2.812 1.00 0.67 N ATOM 508 CA ILE A 35 -3.105 8.067 2.566 1.00 0.87 C ATOM 509 C ILE A 35 -4.169 7.489 1.614 1.00 0.82 C ATOM 510 O ILE A 35 -5.198 8.121 1.383 1.00 1.09 O ATOM 511 CB ILE A 35 -2.550 9.448 2.139 1.00 1.24 C ATOM 512 CG1 ILE A 35 -3.570 10.581 2.385 1.00 2.52 C ATOM 513 CG2 ILE A 35 -2.048 9.452 0.687 1.00 2.74 C ATOM 514 CD1 ILE A 35 -2.960 11.987 2.308 1.00 3.30 C ATOM 0 H ILE A 35 -1.229 7.243 2.150 1.00 0.67 H new ATOM 0 HA ILE A 35 -3.646 8.220 3.500 1.00 0.87 H new ATOM 0 HB ILE A 35 -1.686 9.642 2.775 1.00 1.24 H new ATOM 0 HG12 ILE A 35 -4.372 10.502 1.651 1.00 2.52 H new ATOM 0 HG13 ILE A 35 -4.022 10.444 3.367 1.00 2.52 H new ATOM 0 HG21 ILE A 35 -1.669 10.443 0.436 1.00 2.74 H new ATOM 0 HG22 ILE A 35 -1.249 8.719 0.576 1.00 2.74 H new ATOM 0 HG23 ILE A 35 -2.869 9.197 0.017 1.00 2.74 H new ATOM 0 HD11 ILE A 35 -3.736 12.731 2.491 1.00 3.30 H new ATOM 0 HD12 ILE A 35 -2.178 12.086 3.060 1.00 3.30 H new ATOM 0 HD13 ILE A 35 -2.533 12.145 1.318 1.00 3.30 H new ATOM 526 N THR A 36 -3.970 6.284 1.073 1.00 0.69 N ATOM 527 CA THR A 36 -4.906 5.626 0.140 1.00 0.92 C ATOM 528 C THR A 36 -5.858 4.657 0.843 1.00 0.85 C ATOM 529 O THR A 36 -7.052 4.622 0.525 1.00 1.15 O ATOM 530 CB THR A 36 -4.118 4.864 -0.934 1.00 1.18 C ATOM 531 OG1 THR A 36 -3.202 5.729 -1.558 1.00 1.51 O ATOM 532 CG2 THR A 36 -4.996 4.291 -2.043 1.00 1.59 C ATOM 0 H THR A 36 -3.141 5.724 1.271 1.00 0.69 H new ATOM 0 HA THR A 36 -5.510 6.413 -0.311 1.00 0.92 H new ATOM 0 HB THR A 36 -3.630 4.043 -0.409 1.00 1.18 H new ATOM 0 HG1 THR A 36 -2.358 5.256 -1.711 1.00 1.51 H new ATOM 0 HG21 THR A 36 -4.372 3.766 -2.766 1.00 1.59 H new ATOM 0 HG22 THR A 36 -5.717 3.596 -1.613 1.00 1.59 H new ATOM 0 HG23 THR A 36 -5.527 5.102 -2.542 1.00 1.59 H new ATOM 540 N VAL A 37 -5.330 3.874 1.789 1.00 0.62 N ATOM 541 CA VAL A 37 -5.957 2.675 2.373 1.00 0.63 C ATOM 542 C VAL A 37 -5.962 2.724 3.909 1.00 0.65 C ATOM 543 O VAL A 37 -5.217 3.489 4.526 1.00 0.67 O ATOM 544 CB VAL A 37 -5.253 1.413 1.809 1.00 0.67 C ATOM 545 CG1 VAL A 37 -3.809 1.250 2.299 1.00 1.89 C ATOM 546 CG2 VAL A 37 -5.992 0.102 2.092 1.00 2.06 C ATOM 0 H VAL A 37 -4.411 4.064 2.190 1.00 0.62 H new ATOM 0 HA VAL A 37 -7.008 2.637 2.086 1.00 0.63 H new ATOM 0 HB VAL A 37 -5.259 1.597 0.735 1.00 0.67 H new ATOM 0 HG11 VAL A 37 -3.377 0.348 1.866 1.00 1.89 H new ATOM 0 HG12 VAL A 37 -3.221 2.116 1.994 1.00 1.89 H new ATOM 0 HG13 VAL A 37 -3.800 1.171 3.386 1.00 1.89 H new ATOM 0 HG21 VAL A 37 -5.433 -0.730 1.664 1.00 2.06 H new ATOM 0 HG22 VAL A 37 -6.084 -0.038 3.169 1.00 2.06 H new ATOM 0 HG23 VAL A 37 -6.985 0.140 1.645 1.00 2.06 H new ATOM 556 N GLU A 38 -6.823 1.928 4.543 1.00 0.72 N ATOM 557 CA GLU A 38 -6.795 1.665 5.989 1.00 0.75 C ATOM 558 C GLU A 38 -5.432 1.190 6.521 1.00 0.69 C ATOM 559 O GLU A 38 -4.644 0.544 5.833 1.00 0.80 O ATOM 560 CB GLU A 38 -7.869 0.631 6.367 1.00 0.93 C ATOM 561 CG GLU A 38 -9.247 1.261 6.582 1.00 2.32 C ATOM 562 CD GLU A 38 -9.347 1.901 7.972 1.00 3.35 C ATOM 563 OE1 GLU A 38 -8.534 2.789 8.309 1.00 4.32 O ATOM 564 OE2 GLU A 38 -10.222 1.499 8.777 1.00 3.92 O ATOM 0 H GLU A 38 -7.575 1.437 4.060 1.00 0.72 H new ATOM 0 HA GLU A 38 -6.997 2.627 6.459 1.00 0.75 H new ATOM 0 HB2 GLU A 38 -7.937 -0.120 5.580 1.00 0.93 H new ATOM 0 HB3 GLU A 38 -7.565 0.114 7.277 1.00 0.93 H new ATOM 0 HG2 GLU A 38 -9.430 2.015 5.816 1.00 2.32 H new ATOM 0 HG3 GLU A 38 -10.020 0.500 6.471 1.00 2.32 H new ATOM 571 N SER A 39 -5.182 1.490 7.795 1.00 0.77 N ATOM 572 CA SER A 39 -3.860 1.416 8.445 1.00 0.93 C ATOM 573 C SER A 39 -3.905 0.633 9.782 1.00 1.24 C ATOM 574 O SER A 39 -5.001 0.207 10.181 1.00 1.65 O ATOM 575 CB SER A 39 -3.342 2.857 8.592 1.00 1.44 C ATOM 576 OG SER A 39 -3.922 3.496 9.713 1.00 2.21 O ATOM 0 H SER A 39 -5.915 1.803 8.431 1.00 0.77 H new ATOM 0 HA SER A 39 -3.163 0.845 7.832 1.00 0.93 H new ATOM 0 HB2 SER A 39 -2.257 2.848 8.696 1.00 1.44 H new ATOM 0 HB3 SER A 39 -3.571 3.423 7.689 1.00 1.44 H new ATOM 0 HG SER A 39 -3.575 4.410 9.785 1.00 2.21 H new ATOM 582 N PRO A 40 -2.774 0.393 10.490 1.00 1.31 N ATOM 583 CA PRO A 40 -1.376 0.686 10.123 1.00 1.17 C ATOM 584 C PRO A 40 -0.907 -0.112 8.893 1.00 0.98 C ATOM 585 O PRO A 40 -1.531 -1.111 8.525 1.00 1.04 O ATOM 586 CB PRO A 40 -0.550 0.331 11.364 1.00 1.44 C ATOM 587 CG PRO A 40 -1.359 -0.790 12.006 1.00 1.79 C ATOM 588 CD PRO A 40 -2.794 -0.335 11.755 1.00 1.74 C ATOM 0 HA PRO A 40 -1.261 1.731 9.837 1.00 1.17 H new ATOM 0 HB2 PRO A 40 0.455 0.003 11.099 1.00 1.44 H new ATOM 0 HB3 PRO A 40 -0.441 1.184 12.034 1.00 1.44 H new ATOM 0 HG2 PRO A 40 -1.152 -1.756 11.547 1.00 1.79 H new ATOM 0 HG3 PRO A 40 -1.144 -0.890 13.070 1.00 1.79 H new ATOM 0 HD2 PRO A 40 -3.470 -1.189 11.702 1.00 1.74 H new ATOM 0 HD3 PRO A 40 -3.148 0.302 12.565 1.00 1.74 H new ATOM 596 N ILE A 41 0.178 0.327 8.245 1.00 1.04 N ATOM 597 CA ILE A 41 0.684 -0.270 6.996 1.00 1.10 C ATOM 598 C ILE A 41 2.162 -0.700 7.080 1.00 1.14 C ATOM 599 O ILE A 41 2.971 -0.099 7.796 1.00 1.20 O ATOM 600 CB ILE A 41 0.346 0.673 5.806 1.00 1.24 C ATOM 601 CG1 ILE A 41 -0.150 -0.075 4.555 1.00 1.57 C ATOM 602 CG2 ILE A 41 1.520 1.560 5.378 1.00 1.88 C ATOM 603 CD1 ILE A 41 -1.503 -0.767 4.753 1.00 2.38 C ATOM 0 H ILE A 41 0.737 1.114 8.573 1.00 1.04 H new ATOM 0 HA ILE A 41 0.170 -1.215 6.819 1.00 1.10 H new ATOM 0 HB ILE A 41 -0.456 1.296 6.202 1.00 1.24 H new ATOM 0 HG12 ILE A 41 -0.229 0.630 3.727 1.00 1.57 H new ATOM 0 HG13 ILE A 41 0.592 -0.820 4.269 1.00 1.57 H new ATOM 0 HG21 ILE A 41 1.214 2.192 4.544 1.00 1.88 H new ATOM 0 HG22 ILE A 41 1.826 2.188 6.215 1.00 1.88 H new ATOM 0 HG23 ILE A 41 2.357 0.933 5.070 1.00 1.88 H new ATOM 0 HD11 ILE A 41 -1.791 -1.274 3.832 1.00 2.38 H new ATOM 0 HD12 ILE A 41 -1.424 -1.496 5.559 1.00 2.38 H new ATOM 0 HD13 ILE A 41 -2.258 -0.024 5.009 1.00 2.38 H new ATOM 615 N SER A 42 2.517 -1.757 6.349 1.00 1.18 N ATOM 616 CA SER A 42 3.889 -2.254 6.166 1.00 1.22 C ATOM 617 C SER A 42 4.564 -1.606 4.947 1.00 1.13 C ATOM 618 O SER A 42 3.891 -1.106 4.045 1.00 1.30 O ATOM 619 CB SER A 42 3.848 -3.780 6.031 1.00 1.39 C ATOM 620 OG SER A 42 5.144 -4.344 6.023 1.00 2.28 O ATOM 0 H SER A 42 1.830 -2.317 5.845 1.00 1.18 H new ATOM 0 HA SER A 42 4.487 -1.983 7.036 1.00 1.22 H new ATOM 0 HB2 SER A 42 3.274 -4.202 6.856 1.00 1.39 H new ATOM 0 HB3 SER A 42 3.329 -4.049 5.111 1.00 1.39 H new ATOM 0 HG SER A 42 5.076 -5.318 5.937 1.00 2.28 H new ATOM 626 N GLU A 43 5.898 -1.650 4.870 1.00 1.06 N ATOM 627 CA GLU A 43 6.637 -1.243 3.667 1.00 1.00 C ATOM 628 C GLU A 43 6.385 -2.163 2.453 1.00 0.83 C ATOM 629 O GLU A 43 6.744 -1.816 1.328 1.00 0.86 O ATOM 630 CB GLU A 43 8.144 -1.156 3.968 1.00 1.27 C ATOM 631 CG GLU A 43 8.793 -2.515 4.263 1.00 1.31 C ATOM 632 CD GLU A 43 10.312 -2.474 4.113 1.00 1.88 C ATOM 633 OE1 GLU A 43 11.047 -2.742 5.092 1.00 2.64 O ATOM 634 OE2 GLU A 43 10.778 -2.239 2.972 1.00 2.59 O ATOM 0 H GLU A 43 6.495 -1.967 5.634 1.00 1.06 H new ATOM 0 HA GLU A 43 6.260 -0.258 3.392 1.00 1.00 H new ATOM 0 HB2 GLU A 43 8.650 -0.699 3.118 1.00 1.27 H new ATOM 0 HB3 GLU A 43 8.298 -0.497 4.822 1.00 1.27 H new ATOM 0 HG2 GLU A 43 8.538 -2.825 5.276 1.00 1.31 H new ATOM 0 HG3 GLU A 43 8.383 -3.266 3.587 1.00 1.31 H new ATOM 641 N ASN A 44 5.793 -3.342 2.661 1.00 0.93 N ATOM 642 CA ASN A 44 5.469 -4.339 1.668 1.00 1.11 C ATOM 643 C ASN A 44 3.942 -4.501 1.561 1.00 1.61 C ATOM 644 O ASN A 44 3.250 -4.520 2.578 1.00 3.40 O ATOM 645 CB ASN A 44 6.156 -5.618 2.150 1.00 1.31 C ATOM 646 CG ASN A 44 7.561 -5.772 1.651 1.00 2.31 C ATOM 647 OD1 ASN A 44 8.541 -5.535 2.349 1.00 3.98 O ATOM 648 ND2 ASN A 44 7.687 -6.218 0.438 1.00 3.14 N ATOM 0 H ASN A 44 5.513 -3.634 3.597 1.00 0.93 H new ATOM 0 HA ASN A 44 5.810 -4.070 0.668 1.00 1.11 H new ATOM 0 HB2 ASN A 44 6.164 -5.627 3.240 1.00 1.31 H new ATOM 0 HB3 ASN A 44 5.569 -6.478 1.828 1.00 1.31 H new ATOM 0 HD21 ASN A 44 8.616 -6.378 0.047 1.00 3.14 H new ATOM 0 HD22 ASN A 44 6.857 -6.408 -0.124 1.00 3.14 H new ATOM 655 N GLY A 45 3.415 -4.656 0.345 1.00 0.97 N ATOM 656 CA GLY A 45 1.978 -4.787 0.085 1.00 1.17 C ATOM 657 C GLY A 45 1.585 -4.447 -1.351 1.00 1.10 C ATOM 658 O GLY A 45 1.449 -5.357 -2.167 1.00 1.75 O ATOM 0 H GLY A 45 3.983 -4.695 -0.501 1.00 0.97 H new ATOM 0 HA2 GLY A 45 1.669 -5.809 0.306 1.00 1.17 H new ATOM 0 HA3 GLY A 45 1.433 -4.134 0.767 1.00 1.17 H new ATOM 662 N TRP A 46 1.497 -3.148 -1.670 1.00 0.85 N ATOM 663 CA TRP A 46 0.874 -2.577 -2.881 1.00 0.74 C ATOM 664 C TRP A 46 -0.665 -2.642 -2.909 1.00 0.76 C ATOM 665 O TRP A 46 -1.269 -3.616 -2.458 1.00 0.92 O ATOM 666 CB TRP A 46 1.470 -3.147 -4.183 1.00 0.75 C ATOM 667 CG TRP A 46 1.145 -2.352 -5.408 1.00 0.83 C ATOM 668 CD1 TRP A 46 1.670 -1.150 -5.738 1.00 1.14 C ATOM 669 CD2 TRP A 46 0.150 -2.647 -6.437 1.00 0.84 C ATOM 670 NE1 TRP A 46 1.099 -0.706 -6.913 1.00 1.26 N ATOM 671 CE2 TRP A 46 0.145 -1.578 -7.379 1.00 1.06 C ATOM 672 CE3 TRP A 46 -0.766 -3.698 -6.656 1.00 0.92 C ATOM 673 CZ2 TRP A 46 -0.714 -1.552 -8.487 1.00 1.19 C ATOM 674 CZ3 TRP A 46 -1.635 -3.684 -7.763 1.00 1.12 C ATOM 675 CH2 TRP A 46 -1.611 -2.616 -8.679 1.00 1.18 C ATOM 0 H TRP A 46 1.878 -2.425 -1.060 1.00 0.85 H new ATOM 0 HA TRP A 46 1.126 -1.518 -2.824 1.00 0.74 H new ATOM 0 HB2 TRP A 46 2.553 -3.205 -4.078 1.00 0.75 H new ATOM 0 HB3 TRP A 46 1.108 -4.166 -4.319 1.00 0.75 H new ATOM 0 HD1 TRP A 46 2.420 -0.620 -5.170 1.00 1.14 H new ATOM 0 HE1 TRP A 46 1.354 0.164 -7.379 1.00 1.26 H new ATOM 0 HE3 TRP A 46 -0.801 -4.526 -5.963 1.00 0.92 H new ATOM 0 HZ2 TRP A 46 -0.686 -0.726 -9.182 1.00 1.19 H new ATOM 0 HZ3 TRP A 46 -2.327 -4.500 -7.911 1.00 1.12 H new ATOM 0 HH2 TRP A 46 -2.280 -2.614 -9.527 1.00 1.18 H new ATOM 686 N CYS A 47 -1.287 -1.613 -3.498 1.00 0.76 N ATOM 687 CA CYS A 47 -2.728 -1.467 -3.747 1.00 0.78 C ATOM 688 C CYS A 47 -3.000 -1.042 -5.200 1.00 0.76 C ATOM 689 O CYS A 47 -2.111 -0.495 -5.856 1.00 1.06 O ATOM 690 CB CYS A 47 -3.263 -0.387 -2.804 1.00 0.85 C ATOM 691 SG CYS A 47 -2.782 1.257 -3.389 1.00 0.79 S ATOM 0 H CYS A 47 -0.763 -0.806 -3.836 1.00 0.76 H new ATOM 0 HA CYS A 47 -3.220 -2.424 -3.575 1.00 0.78 H new ATOM 0 HB2 CYS A 47 -4.349 -0.455 -2.743 1.00 0.85 H new ATOM 0 HB3 CYS A 47 -2.876 -0.550 -1.798 1.00 0.85 H new ATOM 0 HG CYS A 47 -2.860 2.107 -2.408 1.00 0.79 H new ATOM 696 N ARG A 48 -4.238 -1.180 -5.694 1.00 0.93 N ATOM 697 CA ARG A 48 -4.609 -0.734 -7.054 1.00 1.03 C ATOM 698 C ARG A 48 -4.848 0.785 -7.136 1.00 1.31 C ATOM 699 O ARG A 48 -5.988 1.226 -7.321 1.00 2.26 O ATOM 700 CB ARG A 48 -5.779 -1.567 -7.619 1.00 1.23 C ATOM 701 CG ARG A 48 -5.417 -3.048 -7.814 1.00 1.44 C ATOM 702 CD ARG A 48 -6.477 -3.822 -8.613 1.00 2.22 C ATOM 703 NE ARG A 48 -6.462 -3.466 -10.046 1.00 3.18 N ATOM 704 CZ ARG A 48 -7.290 -2.673 -10.705 1.00 4.37 C ATOM 705 NH1 ARG A 48 -8.370 -2.174 -10.180 1.00 4.73 N ATOM 706 NH2 ARG A 48 -7.046 -2.356 -11.939 1.00 5.91 N ATOM 0 H ARG A 48 -5.008 -1.599 -5.172 1.00 0.93 H new ATOM 0 HA ARG A 48 -3.752 -0.922 -7.701 1.00 1.03 H new ATOM 0 HB2 ARG A 48 -6.631 -1.492 -6.944 1.00 1.23 H new ATOM 0 HB3 ARG A 48 -6.091 -1.145 -8.574 1.00 1.23 H new ATOM 0 HG2 ARG A 48 -4.459 -3.118 -8.329 1.00 1.44 H new ATOM 0 HG3 ARG A 48 -5.290 -3.517 -6.838 1.00 1.44 H new ATOM 0 HD2 ARG A 48 -6.302 -4.892 -8.504 1.00 2.22 H new ATOM 0 HD3 ARG A 48 -7.464 -3.616 -8.199 1.00 2.22 H new ATOM 0 HE ARG A 48 -5.716 -3.887 -10.600 1.00 3.18 H new ATOM 0 HH11 ARG A 48 -8.614 -2.389 -9.213 1.00 4.73 H new ATOM 0 HH12 ARG A 48 -8.973 -1.567 -10.735 1.00 4.73 H new ATOM 0 HH21 ARG A 48 -6.214 -2.719 -12.404 1.00 5.91 H new ATOM 0 HH22 ARG A 48 -7.687 -1.744 -12.445 1.00 5.91 H new ATOM 720 N LEU A 49 -3.779 1.578 -7.006 1.00 1.24 N ATOM 721 CA LEU A 49 -3.743 3.012 -7.353 1.00 1.56 C ATOM 722 C LEU A 49 -2.706 3.304 -8.462 1.00 2.13 C ATOM 723 O LEU A 49 -1.686 2.617 -8.566 1.00 3.05 O ATOM 724 CB LEU A 49 -3.469 3.844 -6.083 1.00 2.28 C ATOM 725 CG LEU A 49 -3.965 5.302 -6.177 1.00 3.39 C ATOM 726 CD1 LEU A 49 -5.471 5.402 -5.924 1.00 3.99 C ATOM 727 CD2 LEU A 49 -3.258 6.176 -5.145 1.00 4.65 C ATOM 0 H LEU A 49 -2.888 1.235 -6.647 1.00 1.24 H new ATOM 0 HA LEU A 49 -4.715 3.299 -7.755 1.00 1.56 H new ATOM 0 HB2 LEU A 49 -3.949 3.361 -5.232 1.00 2.28 H new ATOM 0 HB3 LEU A 49 -2.397 3.846 -5.885 1.00 2.28 H new ATOM 0 HG LEU A 49 -3.742 5.645 -7.187 1.00 3.39 H new ATOM 0 HD11 LEU A 49 -5.784 6.443 -5.998 1.00 3.99 H new ATOM 0 HD12 LEU A 49 -6.005 4.809 -6.666 1.00 3.99 H new ATOM 0 HD13 LEU A 49 -5.698 5.025 -4.927 1.00 3.99 H new ATOM 0 HD21 LEU A 49 -3.621 7.201 -5.226 1.00 4.65 H new ATOM 0 HD22 LEU A 49 -3.464 5.796 -4.144 1.00 4.65 H new ATOM 0 HD23 LEU A 49 -2.183 6.156 -5.326 1.00 4.65 H new