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= 1 K(o=2.2,f=0.25!) USER MOD Set 1.2: A 36 THR OG1 : rot 56:sc= 1.22 USER MOD Single : A 4 LYS NZ :NH3+ 158:sc= 1.22 (180deg=0.975) USER MOD Single : A 6 SER OG : rot 180:sc= 0.327 USER MOD Single : A 7 HIS : no HD1:sc= -0.0231 X(o=-0.023,f=-0.041) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot -172:sc= 1.21 USER MOD Single : A 13 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.16) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.407 K(o=0.41,f=-1.6) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= 1.02! 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 160:sc= -0.874 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= 0.557 K(o=0.56,f=-2.5!) USER MOD Single : A 47 CYS SG : rot 180:sc= -0.252 USER MOD ----------------------------------------------------------------- ATOM 55 N LYS A 4 -9.248 4.732 8.168 1.00 3.78 N ATOM 56 CA LYS A 4 -9.092 4.681 6.695 1.00 2.96 C ATOM 57 C LYS A 4 -9.859 3.528 6.039 1.00 2.76 C ATOM 58 O LYS A 4 -10.529 2.749 6.716 1.00 3.04 O ATOM 59 CB LYS A 4 -7.585 4.669 6.350 1.00 2.45 C ATOM 60 CG LYS A 4 -6.970 6.063 6.533 1.00 2.44 C ATOM 61 CD LYS A 4 -6.775 6.919 5.276 1.00 1.80 C ATOM 62 CE LYS A 4 -8.112 7.235 4.603 1.00 2.48 C ATOM 63 NZ LYS A 4 -8.013 8.371 3.657 1.00 3.77 N ATOM 0 HA LYS A 4 -9.547 5.577 6.272 1.00 2.96 H new ATOM 0 HB2 LYS A 4 -7.068 3.952 6.988 1.00 2.45 H new ATOM 0 HB3 LYS A 4 -7.446 4.338 5.321 1.00 2.45 H new ATOM 0 HG2 LYS A 4 -7.600 6.621 7.226 1.00 2.44 H new ATOM 0 HG3 LYS A 4 -5.998 5.942 7.012 1.00 2.44 H new ATOM 0 HD2 LYS A 4 -6.271 7.848 5.541 1.00 1.80 H new ATOM 0 HD3 LYS A 4 -6.127 6.394 4.574 1.00 1.80 H new ATOM 0 HE2 LYS A 4 -8.465 6.352 4.071 1.00 2.48 H new ATOM 0 HE3 LYS A 4 -8.855 7.465 5.367 1.00 2.48 H new ATOM 0 HZ1 LYS A 4 -8.792 8.320 2.970 1.00 3.77 H new ATOM 0 HZ2 LYS A 4 -8.073 9.267 4.182 1.00 3.77 H new ATOM 0 HZ3 LYS A 4 -7.104 8.325 3.153 1.00 3.77 H new ATOM 77 N ALA A 5 -9.780 3.455 4.714 1.00 2.38 N ATOM 78 CA ALA A 5 -10.444 2.431 3.884 1.00 2.19 C ATOM 79 C ALA A 5 -9.774 1.042 3.995 1.00 1.62 C ATOM 80 O ALA A 5 -8.573 0.954 4.246 1.00 1.44 O ATOM 81 CB ALA A 5 -10.491 2.911 2.428 1.00 2.27 C ATOM 0 H ALA A 5 -9.239 4.122 4.163 1.00 2.38 H new ATOM 0 HA ALA A 5 -11.459 2.302 4.259 1.00 2.19 H new ATOM 0 HB1 ALA A 5 -10.981 2.157 1.812 1.00 2.27 H new ATOM 0 HB2 ALA A 5 -11.050 3.845 2.371 1.00 2.27 H new ATOM 0 HB3 ALA A 5 -9.476 3.072 2.065 1.00 2.27 H new ATOM 87 N SER A 6 -10.519 -0.055 3.806 1.00 1.43 N ATOM 88 CA SER A 6 -9.966 -1.413 3.989 1.00 1.17 C ATOM 89 C SER A 6 -8.931 -1.797 2.922 1.00 1.01 C ATOM 90 O SER A 6 -8.886 -1.221 1.832 1.00 1.16 O ATOM 91 CB SER A 6 -11.070 -2.475 4.091 1.00 1.23 C ATOM 92 OG SER A 6 -11.476 -2.940 2.818 1.00 1.29 O ATOM 0 H SER A 6 -11.500 -0.035 3.528 1.00 1.43 H new ATOM 0 HA SER A 6 -9.436 -1.384 4.941 1.00 1.17 H new ATOM 0 HB2 SER A 6 -10.712 -3.315 4.687 1.00 1.23 H new ATOM 0 HB3 SER A 6 -11.929 -2.056 4.615 1.00 1.23 H new ATOM 0 HG SER A 6 -12.178 -3.615 2.925 1.00 1.29 H new ATOM 98 N HIS A 7 -8.115 -2.821 3.211 1.00 0.91 N ATOM 99 CA HIS A 7 -7.145 -3.364 2.242 1.00 0.96 C ATOM 100 C HIS A 7 -7.834 -3.826 0.944 1.00 1.17 C ATOM 101 O HIS A 7 -7.331 -3.568 -0.149 1.00 1.55 O ATOM 102 CB HIS A 7 -6.371 -4.541 2.866 1.00 1.01 C ATOM 103 CG HIS A 7 -5.347 -4.217 3.934 1.00 1.67 C ATOM 104 ND1 HIS A 7 -4.253 -5.033 4.242 1.00 2.61 N ATOM 105 CD2 HIS A 7 -5.293 -3.107 4.730 1.00 1.97 C ATOM 106 CE1 HIS A 7 -3.547 -4.372 5.176 1.00 3.32 C ATOM 107 NE2 HIS A 7 -4.156 -3.222 5.499 1.00 2.92 N ATOM 0 H HIS A 7 -8.106 -3.295 4.114 1.00 0.91 H new ATOM 0 HA HIS A 7 -6.451 -2.563 1.989 1.00 0.96 H new ATOM 0 HB2 HIS A 7 -7.097 -5.231 3.295 1.00 1.01 H new ATOM 0 HB3 HIS A 7 -5.862 -5.073 2.062 1.00 1.01 H new ATOM 0 HD2 HIS A 7 -6.005 -2.295 4.752 1.00 1.97 H new ATOM 0 HE1 HIS A 7 -2.619 -4.719 5.606 1.00 3.32 H new ATOM 0 HE2 HIS A 7 -3.833 -2.549 6.194 1.00 2.92 H new ATOM 115 N LYS A 8 -9.014 -4.447 1.075 1.00 1.16 N ATOM 116 CA LYS A 8 -9.865 -4.925 -0.029 1.00 1.33 C ATOM 117 C LYS A 8 -10.365 -3.763 -0.891 1.00 1.37 C ATOM 118 O LYS A 8 -10.185 -3.749 -2.109 1.00 1.60 O ATOM 119 CB LYS A 8 -11.084 -5.676 0.548 1.00 1.44 C ATOM 120 CG LYS A 8 -10.794 -6.820 1.533 1.00 2.44 C ATOM 121 CD LYS A 8 -10.116 -8.035 0.891 1.00 2.65 C ATOM 122 CE LYS A 8 -9.967 -9.144 1.938 1.00 3.99 C ATOM 123 NZ LYS A 8 -9.426 -10.400 1.364 1.00 4.69 N ATOM 0 H LYS A 8 -9.421 -4.639 1.990 1.00 1.16 H new ATOM 0 HA LYS A 8 -9.266 -5.589 -0.652 1.00 1.33 H new ATOM 0 HB2 LYS A 8 -11.723 -4.950 1.050 1.00 1.44 H new ATOM 0 HB3 LYS A 8 -11.657 -6.083 -0.285 1.00 1.44 H new ATOM 0 HG2 LYS A 8 -10.159 -6.444 2.335 1.00 2.44 H new ATOM 0 HG3 LYS A 8 -11.731 -7.139 1.991 1.00 2.44 H new ATOM 0 HD2 LYS A 8 -10.707 -8.392 0.048 1.00 2.65 H new ATOM 0 HD3 LYS A 8 -9.138 -7.755 0.499 1.00 2.65 H new ATOM 0 HE2 LYS A 8 -9.308 -8.800 2.735 1.00 3.99 H new ATOM 0 HE3 LYS A 8 -10.938 -9.344 2.391 1.00 3.99 H new ATOM 0 HZ1 LYS A 8 -9.345 -11.117 2.113 1.00 4.69 H new ATOM 0 HZ2 LYS A 8 -10.066 -10.746 0.621 1.00 4.69 H new ATOM 0 HZ3 LYS A 8 -8.487 -10.219 0.955 1.00 4.69 H new ATOM 137 N ASP A 9 -10.972 -2.779 -0.228 1.00 1.31 N ATOM 138 CA ASP A 9 -11.600 -1.603 -0.844 1.00 1.54 C ATOM 139 C ASP A 9 -10.605 -0.726 -1.609 1.00 1.71 C ATOM 140 O ASP A 9 -10.931 -0.190 -2.668 1.00 2.05 O ATOM 141 CB ASP A 9 -12.277 -0.763 0.243 1.00 1.61 C ATOM 142 CG ASP A 9 -13.406 0.091 -0.332 1.00 2.01 C ATOM 143 OD1 ASP A 9 -14.439 -0.481 -0.753 1.00 2.16 O ATOM 144 OD2 ASP A 9 -13.295 1.335 -0.355 1.00 3.29 O ATOM 0 H ASP A 9 -11.044 -2.776 0.789 1.00 1.31 H new ATOM 0 HA ASP A 9 -12.329 -1.971 -1.566 1.00 1.54 H new ATOM 0 HB2 ASP A 9 -12.674 -1.419 1.017 1.00 1.61 H new ATOM 0 HB3 ASP A 9 -11.538 -0.119 0.719 1.00 1.61 H new ATOM 149 N ALA A 10 -9.384 -0.606 -1.087 1.00 1.59 N ATOM 150 CA ALA A 10 -8.288 0.142 -1.704 1.00 1.85 C ATOM 151 C ALA A 10 -7.570 -0.599 -2.854 1.00 2.08 C ATOM 152 O ALA A 10 -6.786 0.016 -3.587 1.00 2.41 O ATOM 153 CB ALA A 10 -7.300 0.514 -0.600 1.00 1.67 C ATOM 0 H ALA A 10 -9.123 -1.038 -0.200 1.00 1.59 H new ATOM 0 HA ALA A 10 -8.717 1.026 -2.177 1.00 1.85 H new ATOM 0 HB1 ALA A 10 -6.469 1.074 -1.029 1.00 1.67 H new ATOM 0 HB2 ALA A 10 -7.803 1.127 0.147 1.00 1.67 H new ATOM 0 HB3 ALA A 10 -6.921 -0.393 -0.130 1.00 1.67 H new ATOM 159 N GLY A 11 -7.801 -1.907 -3.020 1.00 2.02 N ATOM 160 CA GLY A 11 -7.067 -2.734 -3.983 1.00 2.35 C ATOM 161 C GLY A 11 -5.613 -2.999 -3.573 1.00 2.44 C ATOM 162 O GLY A 11 -4.728 -3.019 -4.430 1.00 2.85 O ATOM 0 H GLY A 11 -8.504 -2.422 -2.489 1.00 2.02 H new ATOM 0 HA2 GLY A 11 -7.583 -3.687 -4.100 1.00 2.35 H new ATOM 0 HA3 GLY A 11 -7.079 -2.243 -4.956 1.00 2.35 H new ATOM 166 N TYR A 12 -5.355 -3.152 -2.269 1.00 2.11 N ATOM 167 CA TYR A 12 -4.081 -3.607 -1.700 1.00 1.96 C ATOM 168 C TYR A 12 -4.137 -5.121 -1.430 1.00 1.95 C ATOM 169 O TYR A 12 -5.198 -5.667 -1.106 1.00 2.35 O ATOM 170 CB TYR A 12 -3.772 -2.793 -0.433 1.00 2.39 C ATOM 171 CG TYR A 12 -2.486 -3.178 0.278 1.00 2.49 C ATOM 172 CD1 TYR A 12 -2.497 -4.216 1.229 1.00 3.76 C ATOM 173 CD2 TYR A 12 -1.284 -2.487 0.014 1.00 2.13 C ATOM 174 CE1 TYR A 12 -1.316 -4.571 1.904 1.00 4.01 C ATOM 175 CE2 TYR A 12 -0.100 -2.830 0.697 1.00 2.39 C ATOM 176 CZ TYR A 12 -0.117 -3.876 1.646 1.00 3.05 C ATOM 177 OH TYR A 12 1.013 -4.231 2.313 1.00 3.41 O ATOM 0 H TYR A 12 -6.055 -2.955 -1.554 1.00 2.11 H new ATOM 0 HA TYR A 12 -3.268 -3.440 -2.407 1.00 1.96 H new ATOM 0 HB2 TYR A 12 -3.720 -1.738 -0.701 1.00 2.39 H new ATOM 0 HB3 TYR A 12 -4.603 -2.904 0.264 1.00 2.39 H new ATOM 0 HD1 TYR A 12 -3.416 -4.742 1.441 1.00 3.76 H new ATOM 0 HD2 TYR A 12 -1.272 -1.691 -0.716 1.00 2.13 H new ATOM 0 HE1 TYR A 12 -1.327 -5.378 2.622 1.00 4.01 H new ATOM 0 HE2 TYR A 12 0.816 -2.295 0.496 1.00 2.39 H new ATOM 0 HH TYR A 12 1.721 -3.579 2.128 1.00 3.41 H new ATOM 187 N GLN A 13 -3.005 -5.812 -1.562 1.00 1.70 N ATOM 188 CA GLN A 13 -2.930 -7.276 -1.671 1.00 1.85 C ATOM 189 C GLN A 13 -2.148 -7.952 -0.534 1.00 2.05 C ATOM 190 O GLN A 13 -1.178 -7.408 0.001 1.00 1.90 O ATOM 191 CB GLN A 13 -2.400 -7.667 -3.066 1.00 1.57 C ATOM 192 CG GLN A 13 -1.206 -6.830 -3.556 1.00 1.17 C ATOM 193 CD GLN A 13 -0.711 -7.214 -4.933 1.00 1.06 C ATOM 194 OE1 GLN A 13 -1.421 -7.680 -5.822 1.00 1.24 O ATOM 195 NE2 GLN A 13 0.573 -7.066 -5.134 1.00 1.06 N ATOM 0 H GLN A 13 -2.090 -5.362 -1.597 1.00 1.70 H new ATOM 0 HA GLN A 13 -3.944 -7.659 -1.557 1.00 1.85 H new ATOM 0 HB2 GLN A 13 -2.108 -8.717 -3.048 1.00 1.57 H new ATOM 0 HB3 GLN A 13 -3.212 -7.575 -3.787 1.00 1.57 H new ATOM 0 HG2 GLN A 13 -1.491 -5.778 -3.564 1.00 1.17 H new ATOM 0 HG3 GLN A 13 -0.387 -6.933 -2.845 1.00 1.17 H new ATOM 0 HE21 GLN A 13 1.163 -6.680 -4.397 1.00 1.06 H new ATOM 0 HE22 GLN A 13 0.984 -7.337 -6.027 1.00 1.06 H new ATOM 204 N GLU A 14 -2.539 -9.186 -0.188 1.00 2.59 N ATOM 205 CA GLU A 14 -1.914 -9.964 0.896 1.00 3.02 C ATOM 206 C GLU A 14 -0.478 -10.429 0.581 1.00 2.93 C ATOM 207 O GLU A 14 0.230 -10.879 1.487 1.00 3.31 O ATOM 208 CB GLU A 14 -2.823 -11.134 1.341 1.00 3.67 C ATOM 209 CG GLU A 14 -2.797 -12.388 0.450 1.00 3.67 C ATOM 210 CD GLU A 14 -3.782 -13.480 0.916 1.00 4.61 C ATOM 211 OE1 GLU A 14 -4.533 -14.022 0.071 1.00 4.95 O ATOM 212 OE2 GLU A 14 -3.778 -13.867 2.115 1.00 5.46 O ATOM 0 H GLU A 14 -3.302 -9.677 -0.654 1.00 2.59 H new ATOM 0 HA GLU A 14 -1.810 -9.280 1.738 1.00 3.02 H new ATOM 0 HB2 GLU A 14 -2.537 -11.425 2.352 1.00 3.67 H new ATOM 0 HB3 GLU A 14 -3.849 -10.771 1.392 1.00 3.67 H new ATOM 0 HG2 GLU A 14 -3.037 -12.104 -0.575 1.00 3.67 H new ATOM 0 HG3 GLU A 14 -1.787 -12.798 0.439 1.00 3.67 H new ATOM 219 N SER A 15 -0.035 -10.307 -0.677 1.00 2.55 N ATOM 220 CA SER A 15 1.308 -10.674 -1.147 1.00 2.69 C ATOM 221 C SER A 15 1.896 -9.641 -2.112 1.00 2.29 C ATOM 222 O SER A 15 1.141 -8.964 -2.813 1.00 1.91 O ATOM 223 CB SER A 15 1.320 -12.052 -1.816 1.00 3.12 C ATOM 224 OG SER A 15 0.272 -12.208 -2.756 1.00 2.89 O ATOM 0 H SER A 15 -0.623 -9.936 -1.423 1.00 2.55 H new ATOM 0 HA SER A 15 1.932 -10.704 -0.254 1.00 2.69 H new ATOM 0 HB2 SER A 15 2.277 -12.201 -2.316 1.00 3.12 H new ATOM 0 HB3 SER A 15 1.236 -12.824 -1.051 1.00 3.12 H new ATOM 0 HG SER A 15 0.322 -13.101 -3.157 1.00 2.89 H new ATOM 230 N PRO A 16 3.233 -9.529 -2.192 1.00 2.56 N ATOM 231 CA PRO A 16 3.912 -8.409 -2.838 1.00 2.47 C ATOM 232 C PRO A 16 3.987 -8.527 -4.369 1.00 2.15 C ATOM 233 O PRO A 16 3.874 -9.622 -4.929 1.00 2.21 O ATOM 234 CB PRO A 16 5.290 -8.389 -2.182 1.00 3.18 C ATOM 235 CG PRO A 16 5.577 -9.855 -1.881 1.00 3.47 C ATOM 236 CD PRO A 16 4.198 -10.421 -1.557 1.00 3.20 C ATOM 0 HA PRO A 16 3.365 -7.476 -2.699 1.00 2.47 H new ATOM 0 HB2 PRO A 16 6.042 -7.963 -2.846 1.00 3.18 H new ATOM 0 HB3 PRO A 16 5.291 -7.787 -1.273 1.00 3.18 H new ATOM 0 HG2 PRO A 16 6.029 -10.360 -2.734 1.00 3.47 H new ATOM 0 HG3 PRO A 16 6.265 -9.967 -1.043 1.00 3.47 H new ATOM 0 HD2 PRO A 16 4.096 -11.438 -1.935 1.00 3.20 H new ATOM 0 HD3 PRO A 16 4.038 -10.464 -0.480 1.00 3.20 H new ATOM 244 N ASN A 17 4.210 -7.394 -5.051 1.00 2.06 N ATOM 245 CA ASN A 17 4.311 -7.329 -6.515 1.00 2.07 C ATOM 246 C ASN A 17 5.765 -7.186 -7.015 1.00 2.44 C ATOM 247 O ASN A 17 6.272 -6.069 -7.134 1.00 2.82 O ATOM 248 CB ASN A 17 3.414 -6.200 -7.062 1.00 1.90 C ATOM 249 CG ASN A 17 3.219 -6.284 -8.569 1.00 2.12 C ATOM 250 OD1 ASN A 17 3.749 -7.156 -9.253 1.00 2.57 O ATOM 251 ND2 ASN A 17 2.441 -5.398 -9.138 1.00 2.13 N ATOM 0 H ASN A 17 4.326 -6.488 -4.596 1.00 2.06 H new ATOM 0 HA ASN A 17 3.955 -8.283 -6.904 1.00 2.07 H new ATOM 0 HB2 ASN A 17 2.442 -6.243 -6.571 1.00 1.90 H new ATOM 0 HB3 ASN A 17 3.856 -5.236 -6.810 1.00 1.90 H new ATOM 0 HD21 ASN A 17 2.278 -5.434 -10.144 1.00 2.13 H new ATOM 0 HD22 ASN A 17 1.998 -4.672 -8.575 1.00 2.13 H new ATOM 258 N GLY A 18 6.415 -8.300 -7.367 1.00 2.37 N ATOM 259 CA GLY A 18 7.675 -8.309 -8.123 1.00 2.42 C ATOM 260 C GLY A 18 8.791 -7.497 -7.457 1.00 2.58 C ATOM 261 O GLY A 18 9.297 -7.872 -6.396 1.00 2.83 O ATOM 0 H GLY A 18 6.078 -9.234 -7.133 1.00 2.37 H new ATOM 0 HA2 GLY A 18 8.009 -9.339 -8.245 1.00 2.42 H new ATOM 0 HA3 GLY A 18 7.494 -7.912 -9.122 1.00 2.42 H new ATOM 265 N ALA A 19 9.179 -6.384 -8.080 1.00 2.62 N ATOM 266 CA ALA A 19 10.167 -5.429 -7.569 1.00 2.89 C ATOM 267 C ALA A 19 9.577 -4.028 -7.279 1.00 2.51 C ATOM 268 O ALA A 19 10.337 -3.061 -7.143 1.00 2.57 O ATOM 269 CB ALA A 19 11.358 -5.401 -8.535 1.00 3.73 C ATOM 0 H ALA A 19 8.801 -6.111 -8.987 1.00 2.62 H new ATOM 0 HA ALA A 19 10.511 -5.765 -6.591 1.00 2.89 H new ATOM 0 HB1 ALA A 19 12.105 -4.695 -8.171 1.00 3.73 H new ATOM 0 HB2 ALA A 19 11.799 -6.396 -8.598 1.00 3.73 H new ATOM 0 HB3 ALA A 19 11.018 -5.092 -9.523 1.00 3.73 H new ATOM 275 N LYS A 20 8.243 -3.902 -7.178 1.00 2.32 N ATOM 276 CA LYS A 20 7.535 -2.650 -6.850 1.00 2.16 C ATOM 277 C LYS A 20 7.354 -2.464 -5.333 1.00 2.17 C ATOM 278 O LYS A 20 7.591 -3.392 -4.549 1.00 3.09 O ATOM 279 CB LYS A 20 6.198 -2.609 -7.617 1.00 2.22 C ATOM 280 CG LYS A 20 6.375 -2.565 -9.152 1.00 2.48 C ATOM 281 CD LYS A 20 5.663 -3.720 -9.870 1.00 2.46 C ATOM 282 CE LYS A 20 5.864 -3.590 -11.386 1.00 2.88 C ATOM 283 NZ LYS A 20 5.184 -4.671 -12.138 1.00 3.54 N ATOM 0 H LYS A 20 7.610 -4.688 -7.326 1.00 2.32 H new ATOM 0 HA LYS A 20 8.144 -1.805 -7.171 1.00 2.16 H new ATOM 0 HB2 LYS A 20 5.608 -3.486 -7.351 1.00 2.22 H new ATOM 0 HB3 LYS A 20 5.631 -1.734 -7.298 1.00 2.22 H new ATOM 0 HG2 LYS A 20 5.991 -1.617 -9.530 1.00 2.48 H new ATOM 0 HG3 LYS A 20 7.438 -2.596 -9.391 1.00 2.48 H new ATOM 0 HD2 LYS A 20 6.057 -4.675 -9.522 1.00 2.46 H new ATOM 0 HD3 LYS A 20 4.599 -3.708 -9.632 1.00 2.46 H new ATOM 0 HE2 LYS A 20 5.484 -2.624 -11.719 1.00 2.88 H new ATOM 0 HE3 LYS A 20 6.930 -3.608 -11.612 1.00 2.88 H new ATOM 0 HZ1 LYS A 20 5.348 -4.541 -13.157 1.00 3.54 H new ATOM 0 HZ2 LYS A 20 5.564 -5.592 -11.841 1.00 3.54 H new ATOM 0 HZ3 LYS A 20 4.163 -4.639 -11.945 1.00 3.54 H new ATOM 297 N ARG A 21 6.959 -1.257 -4.912 1.00 1.45 N ATOM 298 CA ARG A 21 6.717 -0.836 -3.515 1.00 1.75 C ATOM 299 C ARG A 21 5.675 0.296 -3.456 1.00 1.23 C ATOM 300 O ARG A 21 5.441 0.958 -4.467 1.00 1.43 O ATOM 301 CB ARG A 21 8.089 -0.466 -2.888 1.00 2.76 C ATOM 302 CG ARG A 21 8.113 0.519 -1.702 1.00 2.61 C ATOM 303 CD ARG A 21 9.412 0.411 -0.897 1.00 3.55 C ATOM 304 NE ARG A 21 9.503 1.471 0.126 1.00 3.99 N ATOM 305 CZ ARG A 21 10.199 1.411 1.248 1.00 4.23 C ATOM 306 NH1 ARG A 21 10.615 0.299 1.775 1.00 4.55 N ATOM 307 NH2 ARG A 21 10.502 2.488 1.910 1.00 4.80 N ATOM 0 H ARG A 21 6.788 -0.498 -5.572 1.00 1.45 H new ATOM 0 HA ARG A 21 6.283 -1.644 -2.926 1.00 1.75 H new ATOM 0 HB2 ARG A 21 8.564 -1.391 -2.561 1.00 2.76 H new ATOM 0 HB3 ARG A 21 8.713 -0.049 -3.678 1.00 2.76 H new ATOM 0 HG2 ARG A 21 8.000 1.537 -2.073 1.00 2.61 H new ATOM 0 HG3 ARG A 21 7.263 0.321 -1.049 1.00 2.61 H new ATOM 0 HD2 ARG A 21 9.463 -0.566 -0.416 1.00 3.55 H new ATOM 0 HD3 ARG A 21 10.266 0.480 -1.571 1.00 3.55 H new ATOM 0 HE ARG A 21 8.980 2.329 -0.049 1.00 3.99 H new ATOM 0 HH11 ARG A 21 10.408 -0.590 1.320 1.00 4.55 H new ATOM 0 HH12 ARG A 21 11.149 0.315 2.644 1.00 4.55 H new ATOM 0 HH21 ARG A 21 10.202 3.400 1.565 1.00 4.80 H new ATOM 0 HH22 ARG A 21 11.040 2.421 2.774 1.00 4.80 H new ATOM 321 N CYS A 22 5.087 0.522 -2.279 1.00 1.31 N ATOM 322 CA CYS A 22 4.437 1.773 -1.868 1.00 1.52 C ATOM 323 C CYS A 22 5.406 2.970 -1.987 1.00 2.14 C ATOM 324 O CYS A 22 5.653 3.453 -3.091 1.00 2.60 O ATOM 325 CB CYS A 22 3.872 1.581 -0.446 1.00 1.66 C ATOM 326 SG CYS A 22 2.480 0.435 -0.268 1.00 1.08 S ATOM 0 H CYS A 22 5.048 -0.193 -1.552 1.00 1.31 H new ATOM 0 HA CYS A 22 3.608 2.010 -2.534 1.00 1.52 H new ATOM 0 HB2 CYS A 22 4.681 1.235 0.197 1.00 1.66 H new ATOM 0 HB3 CYS A 22 3.560 2.555 -0.070 1.00 1.66 H new ATOM 0 HG CYS A 22 2.121 0.379 0.980 1.00 1.08 H new ATOM 331 N GLY A 23 6.002 3.405 -0.866 1.00 2.66 N ATOM 332 CA GLY A 23 7.146 4.325 -0.773 1.00 3.08 C ATOM 333 C GLY A 23 6.975 5.677 -1.473 1.00 3.58 C ATOM 334 O GLY A 23 6.644 6.688 -0.849 1.00 4.33 O ATOM 0 H GLY A 23 5.679 3.106 0.054 1.00 2.66 H new ATOM 0 HA2 GLY A 23 7.356 4.507 0.281 1.00 3.08 H new ATOM 0 HA3 GLY A 23 8.022 3.829 -1.192 1.00 3.08 H new ATOM 338 N THR A 24 7.231 5.691 -2.777 1.00 3.39 N ATOM 339 CA THR A 24 7.232 6.868 -3.657 1.00 3.71 C ATOM 340 C THR A 24 6.142 6.795 -4.744 1.00 3.21 C ATOM 341 O THR A 24 6.326 7.281 -5.860 1.00 3.52 O ATOM 342 CB THR A 24 8.648 7.141 -4.199 1.00 4.35 C ATOM 343 OG1 THR A 24 9.218 6.009 -4.818 1.00 4.25 O ATOM 344 CG2 THR A 24 9.612 7.504 -3.067 1.00 5.03 C ATOM 0 H THR A 24 7.457 4.835 -3.283 1.00 3.39 H new ATOM 0 HA THR A 24 6.958 7.739 -3.062 1.00 3.71 H new ATOM 0 HB THR A 24 8.522 7.954 -4.914 1.00 4.35 H new ATOM 0 HG1 THR A 24 10.114 6.232 -5.147 1.00 4.25 H new ATOM 0 HG21 THR A 24 10.603 7.691 -3.479 1.00 5.03 H new ATOM 0 HG22 THR A 24 9.255 8.400 -2.559 1.00 5.03 H new ATOM 0 HG23 THR A 24 9.665 6.680 -2.356 1.00 5.03 H new ATOM 352 N CYS A 25 4.989 6.192 -4.413 1.00 2.69 N ATOM 353 CA CYS A 25 3.795 6.116 -5.260 1.00 2.50 C ATOM 354 C CYS A 25 3.130 7.498 -5.376 1.00 2.96 C ATOM 355 O CYS A 25 3.442 8.284 -6.273 1.00 4.37 O ATOM 356 CB CYS A 25 2.867 5.010 -4.702 1.00 2.35 C ATOM 357 SG CYS A 25 2.291 5.339 -3.005 1.00 0.89 S ATOM 0 H CYS A 25 4.861 5.728 -3.514 1.00 2.69 H new ATOM 0 HA CYS A 25 4.052 5.837 -6.282 1.00 2.50 H new ATOM 0 HB2 CYS A 25 2.003 4.906 -5.358 1.00 2.35 H new ATOM 0 HB3 CYS A 25 3.397 4.058 -4.720 1.00 2.35 H new ATOM 0 HG CYS A 25 1.519 4.369 -2.613 1.00 0.89 H new ATOM 362 N ARG A 26 2.268 7.807 -4.406 1.00 2.17 N ATOM 363 CA ARG A 26 1.707 9.130 -4.090 1.00 2.46 C ATOM 364 C ARG A 26 1.240 9.256 -2.627 1.00 2.24 C ATOM 365 O ARG A 26 0.977 10.379 -2.187 1.00 2.69 O ATOM 366 CB ARG A 26 0.549 9.413 -5.075 1.00 2.87 C ATOM 367 CG ARG A 26 0.272 10.913 -5.254 1.00 3.63 C ATOM 368 CD ARG A 26 -0.840 11.161 -6.281 1.00 4.28 C ATOM 369 NE ARG A 26 -1.069 12.605 -6.467 1.00 5.32 N ATOM 370 CZ ARG A 26 -1.707 13.413 -5.638 1.00 6.21 C ATOM 371 NH1 ARG A 26 -2.424 12.991 -4.637 1.00 6.61 N ATOM 372 NH2 ARG A 26 -1.622 14.698 -5.793 1.00 7.24 N ATOM 0 H ARG A 26 1.915 7.090 -3.772 1.00 2.17 H new ATOM 0 HA ARG A 26 2.494 9.875 -4.205 1.00 2.46 H new ATOM 0 HB2 ARG A 26 0.787 8.974 -6.044 1.00 2.87 H new ATOM 0 HB3 ARG A 26 -0.355 8.922 -4.716 1.00 2.87 H new ATOM 0 HG2 ARG A 26 -0.012 11.348 -4.296 1.00 3.63 H new ATOM 0 HG3 ARG A 26 1.184 11.417 -5.575 1.00 3.63 H new ATOM 0 HD2 ARG A 26 -0.569 10.706 -7.234 1.00 4.28 H new ATOM 0 HD3 ARG A 26 -1.761 10.682 -5.949 1.00 4.28 H new ATOM 0 HE ARG A 26 -0.698 13.022 -7.321 1.00 5.32 H new ATOM 0 HH11 ARG A 26 -2.515 11.990 -4.461 1.00 6.61 H new ATOM 0 HH12 ARG A 26 -2.895 13.661 -4.029 1.00 6.61 H new ATOM 0 HH21 ARG A 26 -1.063 15.084 -6.554 1.00 7.24 H new ATOM 0 HH22 ARG A 26 -2.114 15.322 -5.154 1.00 7.24 H new ATOM 386 N GLN A 27 1.097 8.145 -1.883 1.00 1.78 N ATOM 387 CA GLN A 27 0.310 8.093 -0.635 1.00 2.11 C ATOM 388 C GLN A 27 1.035 7.555 0.616 1.00 1.61 C ATOM 389 O GLN A 27 0.515 7.735 1.718 1.00 1.89 O ATOM 390 CB GLN A 27 -0.968 7.265 -0.868 1.00 2.76 C ATOM 391 CG GLN A 27 -1.838 7.774 -2.027 1.00 3.59 C ATOM 392 CD GLN A 27 -3.256 7.214 -1.973 1.00 4.99 C ATOM 393 OE1 GLN A 27 -4.166 7.843 -1.453 1.00 5.50 O ATOM 394 NE2 GLN A 27 -3.513 6.030 -2.475 1.00 6.22 N ATOM 0 H GLN A 27 1.526 7.253 -2.130 1.00 1.78 H new ATOM 0 HA GLN A 27 0.097 9.137 -0.407 1.00 2.11 H new ATOM 0 HB2 GLN A 27 -0.688 6.230 -1.065 1.00 2.76 H new ATOM 0 HB3 GLN A 27 -1.561 7.266 0.046 1.00 2.76 H new ATOM 0 HG2 GLN A 27 -1.878 8.863 -1.998 1.00 3.59 H new ATOM 0 HG3 GLN A 27 -1.376 7.497 -2.975 1.00 3.59 H new ATOM 0 HE21 GLN A 27 -2.767 5.489 -2.913 1.00 6.22 H new ATOM 0 HE22 GLN A 27 -4.458 5.650 -2.427 1.00 6.22 H new ATOM 403 N PHE A 28 2.215 6.939 0.510 1.00 1.31 N ATOM 404 CA PHE A 28 2.881 6.269 1.640 1.00 1.02 C ATOM 405 C PHE A 28 3.393 7.232 2.729 1.00 1.15 C ATOM 406 O PHE A 28 3.902 8.324 2.441 1.00 2.84 O ATOM 407 CB PHE A 28 4.035 5.406 1.121 1.00 1.11 C ATOM 408 CG PHE A 28 4.651 4.497 2.170 1.00 1.02 C ATOM 409 CD1 PHE A 28 3.917 3.405 2.676 1.00 1.68 C ATOM 410 CD2 PHE A 28 5.946 4.753 2.662 1.00 1.79 C ATOM 411 CE1 PHE A 28 4.474 2.580 3.669 1.00 1.79 C ATOM 412 CE2 PHE A 28 6.507 3.918 3.645 1.00 1.76 C ATOM 413 CZ PHE A 28 5.768 2.837 4.156 1.00 1.15 C ATOM 0 H PHE A 28 2.741 6.888 -0.363 1.00 1.31 H new ATOM 0 HA PHE A 28 2.122 5.650 2.119 1.00 1.02 H new ATOM 0 HB2 PHE A 28 3.674 4.795 0.294 1.00 1.11 H new ATOM 0 HB3 PHE A 28 4.811 6.059 0.721 1.00 1.11 H new ATOM 0 HD1 PHE A 28 2.925 3.202 2.300 1.00 1.68 H new ATOM 0 HD2 PHE A 28 6.510 5.593 2.283 1.00 1.79 H new ATOM 0 HE1 PHE A 28 3.907 1.747 4.058 1.00 1.79 H new ATOM 0 HE2 PHE A 28 7.507 4.108 4.008 1.00 1.76 H new ATOM 0 HZ PHE A 28 6.193 2.205 4.921 1.00 1.15 H new ATOM 423 N ARG A 29 3.301 6.816 3.996 1.00 1.43 N ATOM 424 CA ARG A 29 3.773 7.558 5.172 1.00 1.42 C ATOM 425 C ARG A 29 4.413 6.585 6.191 1.00 1.36 C ATOM 426 O ARG A 29 3.702 5.758 6.766 1.00 1.65 O ATOM 427 CB ARG A 29 2.583 8.344 5.757 1.00 1.66 C ATOM 428 CG ARG A 29 2.993 9.318 6.873 1.00 2.43 C ATOM 429 CD ARG A 29 3.531 10.666 6.347 1.00 2.90 C ATOM 430 NE ARG A 29 2.448 11.628 6.048 1.00 3.53 N ATOM 431 CZ ARG A 29 1.677 12.252 6.924 1.00 5.20 C ATOM 432 NH1 ARG A 29 1.869 12.135 8.205 1.00 6.61 N ATOM 433 NH2 ARG A 29 0.688 13.000 6.530 1.00 5.92 N ATOM 0 H ARG A 29 2.880 5.920 4.241 1.00 1.43 H new ATOM 0 HA ARG A 29 4.551 8.272 4.901 1.00 1.42 H new ATOM 0 HB2 ARG A 29 2.096 8.902 4.957 1.00 1.66 H new ATOM 0 HB3 ARG A 29 1.848 7.641 6.149 1.00 1.66 H new ATOM 0 HG2 ARG A 29 2.132 9.505 7.515 1.00 2.43 H new ATOM 0 HG3 ARG A 29 3.757 8.848 7.492 1.00 2.43 H new ATOM 0 HD2 ARG A 29 4.204 11.099 7.087 1.00 2.90 H new ATOM 0 HD3 ARG A 29 4.118 10.493 5.445 1.00 2.90 H new ATOM 0 HE ARG A 29 2.278 11.832 5.063 1.00 3.53 H new ATOM 0 HH11 ARG A 29 2.629 11.551 8.556 1.00 6.61 H new ATOM 0 HH12 ARG A 29 1.260 12.627 8.859 1.00 6.61 H new ATOM 0 HH21 ARG A 29 0.498 13.112 5.534 1.00 5.92 H new ATOM 0 HH22 ARG A 29 0.102 13.475 7.217 1.00 5.92 H new ATOM 447 N PRO A 30 5.734 6.659 6.441 1.00 1.23 N ATOM 448 CA PRO A 30 6.417 5.797 7.410 1.00 1.18 C ATOM 449 C PRO A 30 5.882 5.902 8.858 1.00 1.45 C ATOM 450 O PRO A 30 5.469 6.993 9.279 1.00 1.82 O ATOM 451 CB PRO A 30 7.895 6.202 7.351 1.00 1.45 C ATOM 452 CG PRO A 30 8.063 6.757 5.940 1.00 1.38 C ATOM 453 CD PRO A 30 6.711 7.405 5.661 1.00 1.37 C ATOM 0 HA PRO A 30 6.245 4.755 7.142 1.00 1.18 H new ATOM 0 HB2 PRO A 30 8.135 6.950 8.107 1.00 1.45 H new ATOM 0 HB3 PRO A 30 8.551 5.349 7.526 1.00 1.45 H new ATOM 0 HG2 PRO A 30 8.876 7.481 5.886 1.00 1.38 H new ATOM 0 HG3 PRO A 30 8.289 5.969 5.221 1.00 1.38 H new ATOM 0 HD2 PRO A 30 6.717 8.457 5.948 1.00 1.37 H new ATOM 0 HD3 PRO A 30 6.472 7.366 4.598 1.00 1.37 H new ATOM 461 N PRO A 31 5.960 4.821 9.661 1.00 1.37 N ATOM 462 CA PRO A 31 6.484 3.495 9.306 1.00 1.16 C ATOM 463 C PRO A 31 5.496 2.588 8.552 1.00 1.10 C ATOM 464 O PRO A 31 5.936 1.724 7.787 1.00 0.98 O ATOM 465 CB PRO A 31 6.867 2.861 10.649 1.00 1.32 C ATOM 466 CG PRO A 31 5.862 3.467 11.626 1.00 1.61 C ATOM 467 CD PRO A 31 5.742 4.892 11.101 1.00 1.62 C ATOM 0 HA PRO A 31 7.315 3.606 8.610 1.00 1.16 H new ATOM 0 HB2 PRO A 31 6.791 1.774 10.617 1.00 1.32 H new ATOM 0 HB3 PRO A 31 7.893 3.100 10.928 1.00 1.32 H new ATOM 0 HG2 PRO A 31 4.907 2.942 11.608 1.00 1.61 H new ATOM 0 HG3 PRO A 31 6.222 3.439 12.654 1.00 1.61 H new ATOM 0 HD2 PRO A 31 4.759 5.307 11.325 1.00 1.62 H new ATOM 0 HD3 PRO A 31 6.478 5.543 11.573 1.00 1.62 H new ATOM 475 N SER A 32 4.184 2.729 8.761 1.00 1.36 N ATOM 476 CA SER A 32 3.193 1.723 8.339 1.00 1.54 C ATOM 477 C SER A 32 1.846 2.309 7.916 1.00 1.64 C ATOM 478 O SER A 32 0.807 1.682 8.136 1.00 1.86 O ATOM 479 CB SER A 32 3.025 0.655 9.430 1.00 1.81 C ATOM 480 OG SER A 32 2.584 1.219 10.655 1.00 1.98 O ATOM 0 H SER A 32 3.775 3.540 9.226 1.00 1.36 H new ATOM 0 HA SER A 32 3.592 1.259 7.437 1.00 1.54 H new ATOM 0 HB2 SER A 32 2.309 -0.096 9.097 1.00 1.81 H new ATOM 0 HB3 SER A 32 3.974 0.143 9.586 1.00 1.81 H new ATOM 0 HG SER A 32 2.487 0.510 11.325 1.00 1.98 H new ATOM 486 N SER A 33 1.845 3.495 7.301 1.00 1.58 N ATOM 487 CA SER A 33 0.626 4.191 6.881 1.00 1.67 C ATOM 488 C SER A 33 0.547 4.476 5.382 1.00 1.62 C ATOM 489 O SER A 33 1.550 4.708 4.708 1.00 2.64 O ATOM 490 CB SER A 33 0.458 5.483 7.680 1.00 1.82 C ATOM 491 OG SER A 33 0.186 5.164 9.029 1.00 2.22 O ATOM 0 H SER A 33 2.700 4.004 7.078 1.00 1.58 H new ATOM 0 HA SER A 33 -0.197 3.508 7.092 1.00 1.67 H new ATOM 0 HB2 SER A 33 1.363 6.087 7.612 1.00 1.82 H new ATOM 0 HB3 SER A 33 -0.354 6.079 7.264 1.00 1.82 H new ATOM 0 HG SER A 33 0.079 5.990 9.545 1.00 2.22 H new ATOM 497 N CYS A 34 -0.684 4.522 4.876 1.00 1.01 N ATOM 498 CA CYS A 34 -1.044 5.073 3.569 1.00 0.67 C ATOM 499 C CYS A 34 -2.138 6.144 3.738 1.00 0.63 C ATOM 500 O CYS A 34 -2.862 6.164 4.737 1.00 0.84 O ATOM 501 CB CYS A 34 -1.443 3.915 2.642 1.00 0.77 C ATOM 502 SG CYS A 34 -2.049 4.476 1.036 1.00 0.70 S ATOM 0 H CYS A 34 -1.491 4.162 5.385 1.00 1.01 H new ATOM 0 HA CYS A 34 -0.199 5.581 3.103 1.00 0.67 H new ATOM 0 HB2 CYS A 34 -0.582 3.263 2.492 1.00 0.77 H new ATOM 0 HB3 CYS A 34 -2.215 3.317 3.127 1.00 0.77 H new ATOM 0 HG CYS A 34 -1.963 3.505 0.176 1.00 0.70 H new ATOM 507 N ILE A 35 -2.252 7.044 2.762 1.00 0.68 N ATOM 508 CA ILE A 35 -3.268 8.111 2.717 1.00 0.89 C ATOM 509 C ILE A 35 -4.610 7.617 2.127 1.00 0.93 C ATOM 510 O ILE A 35 -5.615 8.328 2.211 1.00 1.21 O ATOM 511 CB ILE A 35 -2.641 9.402 2.113 1.00 1.23 C ATOM 512 CG1 ILE A 35 -2.113 10.354 3.215 1.00 2.62 C ATOM 513 CG2 ILE A 35 -3.567 10.234 1.212 1.00 2.73 C ATOM 514 CD1 ILE A 35 -1.057 9.761 4.159 1.00 4.14 C ATOM 0 H ILE A 35 -1.627 7.057 1.956 1.00 0.68 H new ATOM 0 HA ILE A 35 -3.573 8.402 3.722 1.00 0.89 H new ATOM 0 HB ILE A 35 -1.837 9.006 1.492 1.00 1.23 H new ATOM 0 HG12 ILE A 35 -1.690 11.236 2.735 1.00 2.62 H new ATOM 0 HG13 ILE A 35 -2.959 10.692 3.813 1.00 2.62 H new ATOM 0 HG21 ILE A 35 -3.029 11.109 0.846 1.00 2.73 H new ATOM 0 HG22 ILE A 35 -3.892 9.628 0.366 1.00 2.73 H new ATOM 0 HG23 ILE A 35 -4.437 10.556 1.784 1.00 2.73 H new ATOM 0 HD11 ILE A 35 -0.759 10.513 4.890 1.00 4.14 H new ATOM 0 HD12 ILE A 35 -1.475 8.898 4.677 1.00 4.14 H new ATOM 0 HD13 ILE A 35 -0.186 9.451 3.582 1.00 4.14 H new ATOM 526 N THR A 36 -4.699 6.366 1.649 1.00 0.97 N ATOM 527 CA THR A 36 -5.991 5.674 1.419 1.00 1.59 C ATOM 528 C THR A 36 -6.249 4.518 2.399 1.00 1.59 C ATOM 529 O THR A 36 -7.377 4.391 2.873 1.00 2.28 O ATOM 530 CB THR A 36 -6.138 5.225 -0.047 1.00 2.07 C ATOM 531 OG1 THR A 36 -6.280 6.364 -0.870 1.00 2.84 O ATOM 532 CG2 THR A 36 -7.395 4.394 -0.312 1.00 2.94 C ATOM 0 H THR A 36 -3.884 5.801 1.410 1.00 0.97 H new ATOM 0 HA THR A 36 -6.767 6.411 1.623 1.00 1.59 H new ATOM 0 HB THR A 36 -5.250 4.629 -0.257 1.00 2.07 H new ATOM 0 HG1 THR A 36 -5.517 6.963 -0.733 1.00 2.84 H new ATOM 0 HG21 THR A 36 -7.431 4.114 -1.365 1.00 2.94 H new ATOM 0 HG22 THR A 36 -7.372 3.494 0.302 1.00 2.94 H new ATOM 0 HG23 THR A 36 -8.279 4.981 -0.062 1.00 2.94 H new ATOM 540 N VAL A 37 -5.247 3.694 2.735 1.00 1.04 N ATOM 541 CA VAL A 37 -5.480 2.337 3.295 1.00 1.05 C ATOM 542 C VAL A 37 -5.390 2.247 4.832 1.00 1.10 C ATOM 543 O VAL A 37 -4.693 3.026 5.477 1.00 1.13 O ATOM 544 CB VAL A 37 -4.550 1.283 2.638 1.00 1.07 C ATOM 545 CG1 VAL A 37 -5.158 -0.125 2.710 1.00 1.88 C ATOM 546 CG2 VAL A 37 -4.274 1.563 1.157 1.00 1.91 C ATOM 0 H VAL A 37 -4.261 3.936 2.632 1.00 1.04 H new ATOM 0 HA VAL A 37 -6.517 2.114 3.045 1.00 1.05 H new ATOM 0 HB VAL A 37 -3.620 1.346 3.204 1.00 1.07 H new ATOM 0 HG11 VAL A 37 -4.481 -0.838 2.241 1.00 1.88 H new ATOM 0 HG12 VAL A 37 -5.311 -0.402 3.753 1.00 1.88 H new ATOM 0 HG13 VAL A 37 -6.115 -0.135 2.188 1.00 1.88 H new ATOM 0 HG21 VAL A 37 -3.618 0.790 0.757 1.00 1.91 H new ATOM 0 HG22 VAL A 37 -5.214 1.562 0.605 1.00 1.91 H new ATOM 0 HG23 VAL A 37 -3.794 2.536 1.054 1.00 1.91 H new ATOM 556 N GLU A 38 -6.085 1.262 5.407 1.00 1.17 N ATOM 557 CA GLU A 38 -6.123 0.836 6.818 1.00 1.25 C ATOM 558 C GLU A 38 -4.769 0.465 7.453 1.00 1.28 C ATOM 559 O GLU A 38 -3.759 0.242 6.777 1.00 1.19 O ATOM 560 CB GLU A 38 -7.083 -0.376 6.943 1.00 1.31 C ATOM 561 CG GLU A 38 -8.471 -0.020 7.488 1.00 2.16 C ATOM 562 CD GLU A 38 -8.478 0.216 9.004 1.00 3.18 C ATOM 563 OE1 GLU A 38 -9.419 -0.245 9.695 1.00 3.99 O ATOM 564 OE2 GLU A 38 -7.558 0.880 9.535 1.00 4.04 O ATOM 0 H GLU A 38 -6.701 0.679 4.840 1.00 1.17 H new ATOM 0 HA GLU A 38 -6.464 1.711 7.372 1.00 1.25 H new ATOM 0 HB2 GLU A 38 -7.197 -0.839 5.963 1.00 1.31 H new ATOM 0 HB3 GLU A 38 -6.628 -1.121 7.596 1.00 1.31 H new ATOM 0 HG2 GLU A 38 -8.834 0.876 6.985 1.00 2.16 H new ATOM 0 HG3 GLU A 38 -9.167 -0.824 7.248 1.00 2.16 H new ATOM 571 N SER A 39 -4.764 0.375 8.787 1.00 1.74 N ATOM 572 CA SER A 39 -3.581 0.083 9.610 1.00 2.10 C ATOM 573 C SER A 39 -3.386 -1.419 9.917 1.00 2.71 C ATOM 574 O SER A 39 -4.375 -2.138 10.110 1.00 3.41 O ATOM 575 CB SER A 39 -3.659 0.874 10.916 1.00 3.46 C ATOM 576 OG SER A 39 -2.488 0.704 11.695 1.00 4.41 O ATOM 0 H SER A 39 -5.609 0.507 9.343 1.00 1.74 H new ATOM 0 HA SER A 39 -2.714 0.387 9.024 1.00 2.10 H new ATOM 0 HB2 SER A 39 -3.800 1.932 10.694 1.00 3.46 H new ATOM 0 HB3 SER A 39 -4.528 0.550 11.488 1.00 3.46 H new ATOM 0 HG SER A 39 -2.567 1.223 12.522 1.00 4.41 H new ATOM 582 N PRO A 40 -2.135 -1.909 10.034 1.00 2.81 N ATOM 583 CA PRO A 40 -0.919 -1.344 9.441 1.00 2.28 C ATOM 584 C PRO A 40 -0.830 -1.681 7.939 1.00 1.80 C ATOM 585 O PRO A 40 -1.479 -2.622 7.470 1.00 1.99 O ATOM 586 CB PRO A 40 0.228 -1.967 10.242 1.00 2.70 C ATOM 587 CG PRO A 40 -0.305 -3.349 10.619 1.00 3.70 C ATOM 588 CD PRO A 40 -1.814 -3.137 10.756 1.00 3.71 C ATOM 0 HA PRO A 40 -0.895 -0.255 9.491 1.00 2.28 H new ATOM 0 HB2 PRO A 40 1.139 -2.037 9.648 1.00 2.70 H new ATOM 0 HB3 PRO A 40 0.468 -1.375 11.125 1.00 2.70 H new ATOM 0 HG2 PRO A 40 -0.074 -4.089 9.853 1.00 3.70 H new ATOM 0 HG3 PRO A 40 0.134 -3.706 11.550 1.00 3.70 H new ATOM 0 HD2 PRO A 40 -2.362 -3.983 10.342 1.00 3.71 H new ATOM 0 HD3 PRO A 40 -2.099 -3.055 11.805 1.00 3.71 H new ATOM 596 N ILE A 41 0.008 -0.947 7.198 1.00 1.43 N ATOM 597 CA ILE A 41 0.359 -1.242 5.799 1.00 1.30 C ATOM 598 C ILE A 41 1.864 -1.528 5.655 1.00 1.36 C ATOM 599 O ILE A 41 2.705 -0.794 6.188 1.00 1.42 O ATOM 600 CB ILE A 41 -0.176 -0.125 4.859 1.00 1.13 C ATOM 601 CG1 ILE A 41 -0.682 -0.663 3.507 1.00 1.89 C ATOM 602 CG2 ILE A 41 0.845 0.986 4.556 1.00 1.39 C ATOM 603 CD1 ILE A 41 -1.939 -1.526 3.644 1.00 2.70 C ATOM 0 H ILE A 41 0.472 -0.114 7.559 1.00 1.43 H new ATOM 0 HA ILE A 41 -0.137 -2.160 5.483 1.00 1.30 H new ATOM 0 HB ILE A 41 -1.003 0.296 5.431 1.00 1.13 H new ATOM 0 HG12 ILE A 41 -0.893 0.176 2.844 1.00 1.89 H new ATOM 0 HG13 ILE A 41 0.107 -1.250 3.037 1.00 1.89 H new ATOM 0 HG21 ILE A 41 0.393 1.725 3.894 1.00 1.39 H new ATOM 0 HG22 ILE A 41 1.145 1.468 5.486 1.00 1.39 H new ATOM 0 HG23 ILE A 41 1.721 0.553 4.072 1.00 1.39 H new ATOM 0 HD11 ILE A 41 -2.249 -1.877 2.659 1.00 2.70 H new ATOM 0 HD12 ILE A 41 -1.724 -2.382 4.283 1.00 2.70 H new ATOM 0 HD13 ILE A 41 -2.740 -0.934 4.087 1.00 2.70 H new ATOM 615 N SER A 42 2.217 -2.596 4.934 1.00 1.41 N ATOM 616 CA SER A 42 3.609 -2.987 4.664 1.00 1.48 C ATOM 617 C SER A 42 4.027 -2.561 3.256 1.00 1.66 C ATOM 618 O SER A 42 3.365 -2.884 2.268 1.00 2.13 O ATOM 619 CB SER A 42 3.835 -4.489 4.851 1.00 1.49 C ATOM 620 OG SER A 42 3.321 -4.935 6.096 1.00 1.86 O ATOM 0 H SER A 42 1.534 -3.226 4.513 1.00 1.41 H new ATOM 0 HA SER A 42 4.232 -2.469 5.393 1.00 1.48 H new ATOM 0 HB2 SER A 42 3.354 -5.035 4.040 1.00 1.49 H new ATOM 0 HB3 SER A 42 4.901 -4.709 4.795 1.00 1.49 H new ATOM 0 HG SER A 42 3.477 -5.898 6.188 1.00 1.86 H new ATOM 626 N GLU A 43 5.158 -1.868 3.164 1.00 1.63 N ATOM 627 CA GLU A 43 5.636 -1.163 1.971 1.00 1.81 C ATOM 628 C GLU A 43 5.860 -2.028 0.717 1.00 1.65 C ATOM 629 O GLU A 43 5.766 -1.528 -0.402 1.00 1.93 O ATOM 630 CB GLU A 43 6.918 -0.408 2.369 1.00 2.14 C ATOM 631 CG GLU A 43 7.894 -1.177 3.288 1.00 1.98 C ATOM 632 CD GLU A 43 8.546 -2.390 2.623 1.00 2.54 C ATOM 633 OE1 GLU A 43 8.248 -3.526 3.059 1.00 3.40 O ATOM 634 OE2 GLU A 43 9.341 -2.210 1.667 1.00 3.34 O ATOM 0 H GLU A 43 5.798 -1.776 3.953 1.00 1.63 H new ATOM 0 HA GLU A 43 4.840 -0.488 1.656 1.00 1.81 H new ATOM 0 HB2 GLU A 43 7.449 -0.128 1.459 1.00 2.14 H new ATOM 0 HB3 GLU A 43 6.632 0.518 2.868 1.00 2.14 H new ATOM 0 HG2 GLU A 43 8.675 -0.495 3.623 1.00 1.98 H new ATOM 0 HG3 GLU A 43 7.357 -1.507 4.177 1.00 1.98 H new ATOM 641 N ASN A 44 6.126 -3.323 0.878 1.00 1.59 N ATOM 642 CA ASN A 44 6.368 -4.260 -0.220 1.00 1.80 C ATOM 643 C ASN A 44 5.087 -4.725 -0.943 1.00 2.20 C ATOM 644 O ASN A 44 5.184 -5.239 -2.061 1.00 3.56 O ATOM 645 CB ASN A 44 7.164 -5.451 0.342 1.00 1.91 C ATOM 646 CG ASN A 44 6.445 -6.188 1.433 1.00 1.62 C ATOM 647 OD1 ASN A 44 5.679 -7.116 1.219 1.00 2.58 O ATOM 648 ND2 ASN A 44 6.719 -5.812 2.648 1.00 2.13 N ATOM 0 H ASN A 44 6.181 -3.761 1.797 1.00 1.59 H new ATOM 0 HA ASN A 44 6.938 -3.741 -0.991 1.00 1.80 H new ATOM 0 HB2 ASN A 44 7.387 -6.145 -0.469 1.00 1.91 H new ATOM 0 HB3 ASN A 44 8.119 -5.092 0.725 1.00 1.91 H new ATOM 0 HD21 ASN A 44 6.292 -6.294 3.439 1.00 2.13 H new ATOM 0 HD22 ASN A 44 7.361 -5.036 2.809 1.00 2.13 H new ATOM 655 N GLY A 45 3.909 -4.568 -0.322 1.00 1.44 N ATOM 656 CA GLY A 45 2.647 -5.147 -0.801 1.00 1.90 C ATOM 657 C GLY A 45 2.176 -4.639 -2.167 1.00 1.68 C ATOM 658 O GLY A 45 1.772 -5.457 -2.995 1.00 2.19 O ATOM 0 H GLY A 45 3.805 -4.029 0.537 1.00 1.44 H new ATOM 0 HA2 GLY A 45 2.759 -6.230 -0.852 1.00 1.90 H new ATOM 0 HA3 GLY A 45 1.869 -4.941 -0.066 1.00 1.90 H new ATOM 662 N TRP A 46 2.333 -3.329 -2.418 1.00 1.40 N ATOM 663 CA TRP A 46 1.823 -2.592 -3.591 1.00 1.30 C ATOM 664 C TRP A 46 0.279 -2.513 -3.676 1.00 1.29 C ATOM 665 O TRP A 46 -0.444 -3.312 -3.077 1.00 1.26 O ATOM 666 CB TRP A 46 2.509 -3.136 -4.861 1.00 1.45 C ATOM 667 CG TRP A 46 2.179 -2.508 -6.176 1.00 1.49 C ATOM 668 CD1 TRP A 46 2.846 -1.490 -6.762 1.00 1.66 C ATOM 669 CD2 TRP A 46 1.137 -2.900 -7.121 1.00 1.52 C ATOM 670 NE1 TRP A 46 2.323 -1.261 -8.020 1.00 1.77 N ATOM 671 CE2 TRP A 46 1.259 -2.091 -8.289 1.00 1.69 C ATOM 672 CE3 TRP A 46 0.107 -3.866 -7.114 1.00 1.55 C ATOM 673 CZ2 TRP A 46 0.410 -2.236 -9.395 1.00 1.81 C ATOM 674 CZ3 TRP A 46 -0.760 -4.010 -8.213 1.00 1.71 C ATOM 675 CH2 TRP A 46 -0.614 -3.196 -9.349 1.00 1.81 C ATOM 0 H TRP A 46 2.845 -2.723 -1.777 1.00 1.40 H new ATOM 0 HA TRP A 46 2.094 -1.542 -3.481 1.00 1.30 H new ATOM 0 HB2 TRP A 46 3.586 -3.055 -4.716 1.00 1.45 H new ATOM 0 HB3 TRP A 46 2.277 -4.198 -4.934 1.00 1.45 H new ATOM 0 HD1 TRP A 46 3.662 -0.940 -6.316 1.00 1.66 H new ATOM 0 HE1 TRP A 46 2.682 -0.562 -8.670 1.00 1.77 H new ATOM 0 HE3 TRP A 46 -0.017 -4.504 -6.252 1.00 1.55 H new ATOM 0 HZ2 TRP A 46 0.542 -1.618 -10.271 1.00 1.81 H new ATOM 0 HZ3 TRP A 46 -1.544 -4.752 -8.183 1.00 1.71 H new ATOM 0 HH2 TRP A 46 -1.288 -3.308 -10.185 1.00 1.81 H new ATOM 686 N CYS A 47 -0.233 -1.517 -4.410 1.00 1.39 N ATOM 687 CA CYS A 47 -1.652 -1.371 -4.762 1.00 1.43 C ATOM 688 C CYS A 47 -1.823 -0.826 -6.189 1.00 1.46 C ATOM 689 O CYS A 47 -0.906 -0.211 -6.739 1.00 1.73 O ATOM 690 CB CYS A 47 -2.370 -0.478 -3.736 1.00 1.30 C ATOM 691 SG CYS A 47 -2.290 1.306 -4.065 1.00 0.86 S ATOM 0 H CYS A 47 0.346 -0.767 -4.787 1.00 1.39 H new ATOM 0 HA CYS A 47 -2.111 -2.360 -4.736 1.00 1.43 H new ATOM 0 HB2 CYS A 47 -3.418 -0.775 -3.691 1.00 1.30 H new ATOM 0 HB3 CYS A 47 -1.942 -0.668 -2.752 1.00 1.30 H new ATOM 0 HG CYS A 47 -2.932 1.948 -3.134 1.00 0.86 H new ATOM 696 N ARG A 48 -3.021 -0.985 -6.767 1.00 1.52 N ATOM 697 CA ARG A 48 -3.355 -0.671 -8.178 1.00 1.66 C ATOM 698 C ARG A 48 -3.406 0.827 -8.556 1.00 1.79 C ATOM 699 O ARG A 48 -3.937 1.169 -9.622 1.00 1.95 O ATOM 700 CB ARG A 48 -4.673 -1.370 -8.559 1.00 1.81 C ATOM 701 CG ARG A 48 -4.663 -2.889 -8.346 1.00 1.70 C ATOM 702 CD ARG A 48 -5.975 -3.489 -8.861 1.00 2.27 C ATOM 703 NE ARG A 48 -6.026 -4.940 -8.633 1.00 3.03 N ATOM 704 CZ ARG A 48 -6.827 -5.615 -7.831 1.00 3.63 C ATOM 705 NH1 ARG A 48 -7.716 -5.080 -7.044 1.00 3.85 N ATOM 706 NH2 ARG A 48 -6.751 -6.907 -7.809 1.00 4.79 N ATOM 0 H ARG A 48 -3.821 -1.350 -6.251 1.00 1.52 H new ATOM 0 HA ARG A 48 -2.516 -1.055 -8.758 1.00 1.66 H new ATOM 0 HB2 ARG A 48 -5.483 -0.937 -7.972 1.00 1.81 H new ATOM 0 HB3 ARG A 48 -4.892 -1.163 -9.607 1.00 1.81 H new ATOM 0 HG2 ARG A 48 -3.817 -3.334 -8.870 1.00 1.70 H new ATOM 0 HG3 ARG A 48 -4.538 -3.117 -7.288 1.00 1.70 H new ATOM 0 HD2 ARG A 48 -6.817 -3.011 -8.361 1.00 2.27 H new ATOM 0 HD3 ARG A 48 -6.078 -3.283 -9.926 1.00 2.27 H new ATOM 0 HE ARG A 48 -5.356 -5.497 -9.163 1.00 3.03 H new ATOM 0 HH11 ARG A 48 -7.831 -4.067 -7.018 1.00 3.85 H new ATOM 0 HH12 ARG A 48 -8.298 -5.674 -6.453 1.00 3.85 H new ATOM 0 HH21 ARG A 48 -6.079 -7.389 -8.406 1.00 4.79 H new ATOM 0 HH22 ARG A 48 -7.363 -7.443 -7.194 1.00 4.79 H new ATOM 720 N LEU A 49 -2.889 1.724 -7.711 1.00 1.87 N ATOM 721 CA LEU A 49 -2.907 3.176 -7.932 1.00 2.04 C ATOM 722 C LEU A 49 -2.221 3.563 -9.256 1.00 2.73 C ATOM 723 O LEU A 49 -1.144 3.053 -9.585 1.00 3.57 O ATOM 724 CB LEU A 49 -2.238 3.880 -6.732 1.00 2.72 C ATOM 725 CG LEU A 49 -2.394 5.415 -6.735 1.00 3.79 C ATOM 726 CD1 LEU A 49 -3.813 5.842 -6.355 1.00 3.95 C ATOM 727 CD2 LEU A 49 -1.421 6.072 -5.762 1.00 5.08 C ATOM 0 H LEU A 49 -2.437 1.457 -6.836 1.00 1.87 H new ATOM 0 HA LEU A 49 -3.944 3.503 -8.012 1.00 2.04 H new ATOM 0 HB2 LEU A 49 -2.663 3.484 -5.809 1.00 2.72 H new ATOM 0 HB3 LEU A 49 -1.176 3.633 -6.726 1.00 2.72 H new ATOM 0 HG LEU A 49 -2.178 5.741 -7.752 1.00 3.79 H new ATOM 0 HD11 LEU A 49 -3.882 6.930 -6.369 1.00 3.95 H new ATOM 0 HD12 LEU A 49 -4.522 5.425 -7.070 1.00 3.95 H new ATOM 0 HD13 LEU A 49 -4.048 5.476 -5.355 1.00 3.95 H new ATOM 0 HD21 LEU A 49 -1.556 7.153 -5.787 1.00 5.08 H new ATOM 0 HD22 LEU A 49 -1.612 5.706 -4.753 1.00 5.08 H new ATOM 0 HD23 LEU A 49 -0.398 5.827 -6.049 1.00 5.08 H new