USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 349 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 1 TYR OH : rot -141:sc= -0.0103 USER MOD Set 1.2: A 35 THR OG1 : rot 102:sc= 1.24 USER MOD Single : A 1 TYR N :NH3+ -170:sc= 0.00475 (180deg=-0.0966) USER MOD Single : A 7 GLN : amide:sc= -0.389 K(o=-0.39,f=-1.2) USER MOD Single : A 10 GLN : amide:sc= -0.0338 K(o=-0.034,f=-1.4) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.307 K(o=-0.31,f=-1.6) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 32 GLN : amide:sc= -0.183 X(o=-0.18,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.151 K(o=-0.15,f=-2.7!) USER MOD Single : A 38 THR OG1 : rot -70:sc= 1.06 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 1 1.179 8.362 -5.245 1.00 0.00 N ATOM 67 CA TYR A 1 1.263 7.316 -4.233 1.00 0.00 C ATOM 68 C TYR A 1 2.717 6.974 -3.923 1.00 0.00 C ATOM 69 O TYR A 1 3.074 6.710 -2.776 1.00 0.00 O ATOM 70 CB TYR A 1 0.521 6.063 -4.701 1.00 0.00 C ATOM 71 CG TYR A 1 -0.958 6.284 -4.928 1.00 0.00 C ATOM 72 CD1 TYR A 1 -1.762 6.818 -3.929 1.00 0.00 C ATOM 73 CD2 TYR A 1 -1.550 5.960 -6.143 1.00 0.00 C ATOM 74 CE1 TYR A 1 -3.113 7.021 -4.132 1.00 0.00 C ATOM 75 CE2 TYR A 1 -2.900 6.161 -6.355 1.00 0.00 C ATOM 76 CZ TYR A 1 -3.677 6.691 -5.347 1.00 0.00 C ATOM 77 OH TYR A 1 -5.023 6.893 -5.553 1.00 0.00 O ATOM 0 H1 TYR A 1 0.197 8.697 -5.318 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.796 9.155 -4.977 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.484 7.982 -6.164 1.00 0.00 H new ATOM 0 HA TYR A 1 0.794 7.688 -3.322 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.973 5.708 -5.627 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.652 5.275 -3.960 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -1.323 7.079 -2.977 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -0.944 5.544 -6.935 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.724 7.436 -3.344 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.344 5.904 -7.305 1.00 0.00 H new ATOM 0 HH TYR A 1 -5.390 6.148 -6.074 1.00 0.00 H new ATOM 87 N GLY A 2 3.553 6.980 -4.957 1.00 0.00 N ATOM 88 CA GLY A 2 4.959 6.670 -4.776 1.00 0.00 C ATOM 89 C GLY A 2 5.536 7.302 -3.525 1.00 0.00 C ATOM 90 O GLY A 2 6.352 6.693 -2.834 1.00 0.00 O ATOM 0 H GLY A 2 3.281 7.194 -5.917 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.086 5.589 -4.724 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.519 7.015 -5.645 1.00 0.00 H new ATOM 94 N ALA A 3 5.113 8.528 -3.234 1.00 0.00 N ATOM 95 CA ALA A 3 5.593 9.242 -2.058 1.00 0.00 C ATOM 96 C ALA A 3 5.187 8.524 -0.775 1.00 0.00 C ATOM 97 O ALA A 3 5.956 8.465 0.184 1.00 0.00 O ATOM 98 CB ALA A 3 5.065 10.669 -2.055 1.00 0.00 C ATOM 0 H ALA A 3 4.439 9.047 -3.797 1.00 0.00 H new ATOM 0 HA ALA A 3 6.682 9.268 -2.100 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.431 11.191 -1.171 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.410 11.186 -2.950 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.975 10.654 -2.042 1.00 0.00 H new ATOM 104 N TRP A 4 3.975 7.979 -0.766 1.00 0.00 N ATOM 105 CA TRP A 4 3.468 7.265 0.400 1.00 0.00 C ATOM 106 C TRP A 4 4.521 6.314 0.957 1.00 0.00 C ATOM 107 O TRP A 4 5.382 5.829 0.224 1.00 0.00 O ATOM 108 CB TRP A 4 2.202 6.488 0.036 1.00 0.00 C ATOM 109 CG TRP A 4 1.030 7.371 -0.271 1.00 0.00 C ATOM 110 CD1 TRP A 4 1.066 8.695 -0.601 1.00 0.00 C ATOM 111 CD2 TRP A 4 -0.351 6.992 -0.274 1.00 0.00 C ATOM 112 NE1 TRP A 4 -0.209 9.163 -0.810 1.00 0.00 N ATOM 113 CE2 TRP A 4 -1.096 8.138 -0.616 1.00 0.00 C ATOM 114 CE3 TRP A 4 -1.030 5.797 -0.024 1.00 0.00 C ATOM 115 CZ2 TRP A 4 -2.485 8.121 -0.712 1.00 0.00 C ATOM 116 CZ3 TRP A 4 -2.408 5.782 -0.119 1.00 0.00 C ATOM 117 CH2 TRP A 4 -3.124 6.937 -0.461 1.00 0.00 C ATOM 0 H TRP A 4 3.326 8.018 -1.552 1.00 0.00 H new ATOM 0 HA TRP A 4 3.227 7.999 1.169 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.408 5.856 -0.828 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.942 5.825 0.861 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.965 9.288 -0.685 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -0.455 10.119 -1.068 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -0.487 4.901 0.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.038 9.010 -0.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.943 4.864 0.074 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.201 6.892 -0.528 1.00 0.00 H new ATOM 128 N ALA A 5 4.445 6.050 2.257 1.00 0.00 N ATOM 129 CA ALA A 5 5.391 5.154 2.911 1.00 0.00 C ATOM 130 C ALA A 5 4.821 3.745 3.031 1.00 0.00 C ATOM 131 O ALA A 5 3.605 3.555 3.016 1.00 0.00 O ATOM 132 CB ALA A 5 5.765 5.693 4.284 1.00 0.00 C ATOM 0 H ALA A 5 3.738 6.444 2.878 1.00 0.00 H new ATOM 0 HA ALA A 5 6.289 5.102 2.296 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.472 5.014 4.761 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.222 6.677 4.177 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.869 5.775 4.899 1.00 0.00 H new ATOM 138 N ALA A 6 5.706 2.761 3.149 1.00 0.00 N ATOM 139 CA ALA A 6 5.290 1.370 3.272 1.00 0.00 C ATOM 140 C ALA A 6 4.077 1.239 4.187 1.00 0.00 C ATOM 141 O ALA A 6 3.134 0.509 3.882 1.00 0.00 O ATOM 142 CB ALA A 6 6.439 0.519 3.791 1.00 0.00 C ATOM 0 H ALA A 6 6.716 2.902 3.162 1.00 0.00 H new ATOM 0 HA ALA A 6 5.006 1.013 2.282 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.114 -0.518 3.878 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.278 0.579 3.098 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.750 0.885 4.770 1.00 0.00 H new ATOM 148 N GLN A 7 4.109 1.950 5.310 1.00 0.00 N ATOM 149 CA GLN A 7 3.012 1.911 6.270 1.00 0.00 C ATOM 150 C GLN A 7 1.709 2.375 5.627 1.00 0.00 C ATOM 151 O GLN A 7 0.770 1.595 5.474 1.00 0.00 O ATOM 152 CB GLN A 7 3.336 2.785 7.482 1.00 0.00 C ATOM 153 CG GLN A 7 4.352 2.163 8.426 1.00 0.00 C ATOM 154 CD GLN A 7 3.916 0.806 8.942 1.00 0.00 C ATOM 155 OE1 GLN A 7 2.723 0.512 9.017 1.00 0.00 O ATOM 156 NE2 GLN A 7 4.883 -0.029 9.302 1.00 0.00 N ATOM 0 H GLN A 7 4.882 2.559 5.577 1.00 0.00 H new ATOM 0 HA GLN A 7 2.886 0.879 6.598 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.715 3.746 7.135 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.416 2.985 8.032 1.00 0.00 H new ATOM 0 HG2 GLN A 7 5.307 2.061 7.910 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.515 2.833 9.270 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.859 0.257 9.223 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.650 -0.956 9.658 1.00 0.00 H new ATOM 165 N GLU A 8 1.661 3.650 5.253 1.00 0.00 N ATOM 166 CA GLU A 8 0.472 4.217 4.627 1.00 0.00 C ATOM 167 C GLU A 8 -0.108 3.258 3.592 1.00 0.00 C ATOM 168 O GLU A 8 -1.255 2.822 3.707 1.00 0.00 O ATOM 169 CB GLU A 8 0.806 5.557 3.967 1.00 0.00 C ATOM 170 CG GLU A 8 1.253 6.626 4.950 1.00 0.00 C ATOM 171 CD GLU A 8 1.517 7.960 4.281 1.00 0.00 C ATOM 172 OE1 GLU A 8 1.779 7.969 3.060 1.00 0.00 O ATOM 173 OE2 GLU A 8 1.462 8.995 4.977 1.00 0.00 O ATOM 0 H GLU A 8 2.430 4.309 5.372 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.274 4.379 5.405 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.593 5.402 3.229 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.071 5.915 3.428 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.488 6.753 5.716 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.159 6.292 5.457 1.00 0.00 H new ATOM 180 N LEU A 9 0.690 2.935 2.581 1.00 0.00 N ATOM 181 CA LEU A 9 0.256 2.028 1.524 1.00 0.00 C ATOM 182 C LEU A 9 -0.344 0.755 2.111 1.00 0.00 C ATOM 183 O LEU A 9 -1.524 0.466 1.914 1.00 0.00 O ATOM 184 CB LEU A 9 1.433 1.676 0.612 1.00 0.00 C ATOM 185 CG LEU A 9 2.091 2.849 -0.116 1.00 0.00 C ATOM 186 CD1 LEU A 9 3.488 2.470 -0.584 1.00 0.00 C ATOM 187 CD2 LEU A 9 1.235 3.294 -1.293 1.00 0.00 C ATOM 0 H LEU A 9 1.641 3.287 2.470 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.512 2.533 0.938 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.193 1.173 1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.088 0.959 -0.133 1.00 0.00 H new ATOM 0 HG LEU A 9 2.177 3.683 0.581 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.941 3.317 -1.100 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.099 2.200 0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.426 1.621 -1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.719 4.129 -1.799 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.118 2.465 -1.991 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.255 3.606 -0.933 1.00 0.00 H new ATOM 199 N GLN A 10 0.475 -0.001 2.835 1.00 0.00 N ATOM 200 CA GLN A 10 0.023 -1.242 3.452 1.00 0.00 C ATOM 201 C GLN A 10 -1.331 -1.053 4.128 1.00 0.00 C ATOM 202 O GLN A 10 -2.245 -1.856 3.943 1.00 0.00 O ATOM 203 CB GLN A 10 1.052 -1.733 4.473 1.00 0.00 C ATOM 204 CG GLN A 10 2.174 -2.554 3.860 1.00 0.00 C ATOM 205 CD GLN A 10 2.801 -3.517 4.848 1.00 0.00 C ATOM 206 OE1 GLN A 10 2.515 -3.469 6.045 1.00 0.00 O ATOM 207 NE2 GLN A 10 3.661 -4.399 4.353 1.00 0.00 N ATOM 0 H GLN A 10 1.455 0.224 3.009 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.085 -1.990 2.667 1.00 0.00 H new ATOM 0 HB2 GLN A 10 1.481 -0.872 4.986 1.00 0.00 H new ATOM 0 HB3 GLN A 10 0.544 -2.334 5.228 1.00 0.00 H new ATOM 0 HG2 GLN A 10 1.786 -3.114 3.009 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.942 -1.883 3.476 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.869 -4.403 3.354 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.114 -5.072 4.971 1.00 0.00 H new ATOM 216 N ALA A 11 -1.452 0.014 4.912 1.00 0.00 N ATOM 217 CA ALA A 11 -2.694 0.309 5.614 1.00 0.00 C ATOM 218 C ALA A 11 -3.889 0.236 4.669 1.00 0.00 C ATOM 219 O ALA A 11 -4.782 -0.593 4.843 1.00 0.00 O ATOM 220 CB ALA A 11 -2.619 1.681 6.266 1.00 0.00 C ATOM 0 H ALA A 11 -0.704 0.688 5.076 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.831 -0.443 6.391 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.554 1.888 6.787 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.795 1.701 6.979 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.455 2.439 5.500 1.00 0.00 H new ATOM 226 N LYS A 12 -3.900 1.109 3.667 1.00 0.00 N ATOM 227 CA LYS A 12 -4.985 1.144 2.694 1.00 0.00 C ATOM 228 C LYS A 12 -5.294 -0.256 2.173 1.00 0.00 C ATOM 229 O LYS A 12 -6.450 -0.682 2.157 1.00 0.00 O ATOM 230 CB LYS A 12 -4.620 2.064 1.526 1.00 0.00 C ATOM 231 CG LYS A 12 -4.907 3.531 1.796 1.00 0.00 C ATOM 232 CD LYS A 12 -6.380 3.767 2.088 1.00 0.00 C ATOM 233 CE LYS A 12 -6.729 5.246 2.034 1.00 0.00 C ATOM 234 NZ LYS A 12 -8.194 5.476 2.173 1.00 0.00 N ATOM 0 H LYS A 12 -3.169 1.802 3.508 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.874 1.532 3.192 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.561 1.945 1.298 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.174 1.751 0.641 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.309 3.870 2.642 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.606 4.126 0.934 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.987 3.222 1.365 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.625 3.370 3.073 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.202 5.773 2.829 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.383 5.666 1.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.391 6.496 2.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.696 4.995 1.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.520 5.098 3.085 1.00 0.00 H new ATOM 248 N LEU A 13 -4.255 -0.968 1.750 1.00 0.00 N ATOM 249 CA LEU A 13 -4.416 -2.322 1.231 1.00 0.00 C ATOM 250 C LEU A 13 -5.169 -3.200 2.224 1.00 0.00 C ATOM 251 O LEU A 13 -6.227 -3.743 1.910 1.00 0.00 O ATOM 252 CB LEU A 13 -3.049 -2.936 0.922 1.00 0.00 C ATOM 253 CG LEU A 13 -2.178 -2.170 -0.074 1.00 0.00 C ATOM 254 CD1 LEU A 13 -0.837 -2.864 -0.253 1.00 0.00 C ATOM 255 CD2 LEU A 13 -2.893 -2.032 -1.411 1.00 0.00 C ATOM 0 H LEU A 13 -3.293 -0.630 1.756 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.998 -2.266 0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.497 -3.033 1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.204 -3.944 0.538 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.997 -1.171 0.323 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.230 -2.305 -0.965 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.321 -2.911 0.706 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.998 -3.875 -0.628 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.259 -1.484 -2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.105 -3.022 -1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.828 -1.491 -1.269 1.00 0.00 H new ATOM 267 N ALA A 14 -4.616 -3.334 3.426 1.00 0.00 N ATOM 268 CA ALA A 14 -5.238 -4.143 4.467 1.00 0.00 C ATOM 269 C ALA A 14 -6.697 -3.750 4.670 1.00 0.00 C ATOM 270 O ALA A 14 -7.545 -4.599 4.942 1.00 0.00 O ATOM 271 CB ALA A 14 -4.467 -4.007 5.772 1.00 0.00 C ATOM 0 H ALA A 14 -3.739 -2.893 3.702 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.211 -5.185 4.148 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.942 -4.616 6.541 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.441 -4.344 5.625 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.465 -2.963 6.086 1.00 0.00 H new ATOM 277 N GLU A 15 -6.982 -2.458 4.535 1.00 0.00 N ATOM 278 CA GLU A 15 -8.340 -1.954 4.705 1.00 0.00 C ATOM 279 C GLU A 15 -9.264 -2.506 3.624 1.00 0.00 C ATOM 280 O GLU A 15 -10.300 -3.101 3.923 1.00 0.00 O ATOM 281 CB GLU A 15 -8.348 -0.425 4.667 1.00 0.00 C ATOM 282 CG GLU A 15 -9.744 0.176 4.647 1.00 0.00 C ATOM 283 CD GLU A 15 -10.515 -0.097 5.923 1.00 0.00 C ATOM 284 OE1 GLU A 15 -9.876 -0.223 6.988 1.00 0.00 O ATOM 285 OE2 GLU A 15 -11.759 -0.184 5.857 1.00 0.00 O ATOM 0 H GLU A 15 -6.291 -1.742 4.309 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.706 -2.288 5.676 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.811 -0.046 5.536 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.804 -0.089 3.784 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.670 1.253 4.495 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.297 -0.228 3.799 1.00 0.00 H new ATOM 292 N ILE A 16 -8.883 -2.304 2.368 1.00 0.00 N ATOM 293 CA ILE A 16 -9.676 -2.781 1.242 1.00 0.00 C ATOM 294 C ILE A 16 -9.786 -4.302 1.253 1.00 0.00 C ATOM 295 O ILE A 16 -10.636 -4.878 0.576 1.00 0.00 O ATOM 296 CB ILE A 16 -9.076 -2.330 -0.102 1.00 0.00 C ATOM 297 CG1 ILE A 16 -7.589 -2.685 -0.166 1.00 0.00 C ATOM 298 CG2 ILE A 16 -9.277 -0.835 -0.297 1.00 0.00 C ATOM 299 CD1 ILE A 16 -6.959 -2.409 -1.513 1.00 0.00 C ATOM 0 H ILE A 16 -8.029 -1.813 2.104 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.670 -2.346 1.350 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.591 -2.854 -0.907 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.056 -2.120 0.598 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.465 -3.741 0.074 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.847 -0.532 -1.252 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.343 -0.607 -0.290 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.785 -0.293 0.511 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.905 -2.684 -1.485 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.467 -2.995 -2.279 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.051 -1.348 -1.747 1.00 0.00 H new ATOM 311 N GLY A 17 -8.919 -4.947 2.027 1.00 0.00 N ATOM 312 CA GLY A 17 -8.936 -6.396 2.113 1.00 0.00 C ATOM 313 C GLY A 17 -8.124 -7.051 1.014 1.00 0.00 C ATOM 314 O GLY A 17 -8.389 -8.191 0.633 1.00 0.00 O ATOM 0 H GLY A 17 -8.205 -4.492 2.596 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.545 -6.704 3.083 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.966 -6.748 2.059 1.00 0.00 H new ATOM 318 N ALA A 18 -7.133 -6.329 0.501 1.00 0.00 N ATOM 319 CA ALA A 18 -6.280 -6.847 -0.561 1.00 0.00 C ATOM 320 C ALA A 18 -4.959 -7.363 -0.001 1.00 0.00 C ATOM 321 O ALA A 18 -4.614 -7.130 1.158 1.00 0.00 O ATOM 322 CB ALA A 18 -6.028 -5.772 -1.607 1.00 0.00 C ATOM 0 H ALA A 18 -6.901 -5.383 0.804 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.796 -7.683 -1.033 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.389 -6.173 -2.394 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.977 -5.453 -2.037 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.536 -4.918 -1.140 1.00 0.00 H new ATOM 328 N PRO A 19 -4.200 -8.083 -0.841 1.00 0.00 N ATOM 329 CA PRO A 19 -2.904 -8.647 -0.451 1.00 0.00 C ATOM 330 C PRO A 19 -1.840 -7.574 -0.254 1.00 0.00 C ATOM 331 O PRO A 19 -1.458 -6.884 -1.200 1.00 0.00 O ATOM 332 CB PRO A 19 -2.541 -9.550 -1.633 1.00 0.00 C ATOM 333 CG PRO A 19 -3.272 -8.968 -2.793 1.00 0.00 C ATOM 334 CD PRO A 19 -4.548 -8.401 -2.236 1.00 0.00 C ATOM 0 HA PRO A 19 -2.958 -9.171 0.503 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.465 -9.560 -1.808 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.844 -10.581 -1.451 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.679 -8.192 -3.278 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.479 -9.729 -3.546 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.866 -7.513 -2.783 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.365 -9.120 -2.292 1.00 0.00 H new ATOM 342 N ILE A 20 -1.365 -7.438 0.979 1.00 0.00 N ATOM 343 CA ILE A 20 -0.343 -6.449 1.299 1.00 0.00 C ATOM 344 C ILE A 20 1.055 -6.998 1.036 1.00 0.00 C ATOM 345 O ILE A 20 1.976 -6.780 1.823 1.00 0.00 O ATOM 346 CB ILE A 20 -0.437 -5.997 2.768 1.00 0.00 C ATOM 347 CG1 ILE A 20 -0.243 -7.190 3.705 1.00 0.00 C ATOM 348 CG2 ILE A 20 -1.776 -5.323 3.030 1.00 0.00 C ATOM 349 CD1 ILE A 20 0.099 -6.795 5.125 1.00 0.00 C ATOM 0 H ILE A 20 -1.671 -8.000 1.773 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.521 -5.591 0.651 1.00 0.00 H new ATOM 0 HB ILE A 20 0.356 -5.274 2.962 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.155 -7.788 3.712 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.551 -7.825 3.312 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.828 -5.009 4.073 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.877 -4.452 2.383 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.584 -6.025 2.822 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.222 -7.692 5.732 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.027 -6.223 5.130 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.705 -6.185 5.537 1.00 0.00 H new ATOM 361 N GLN A 21 1.206 -7.709 -0.076 1.00 0.00 N ATOM 362 CA GLN A 21 2.493 -8.288 -0.443 1.00 0.00 C ATOM 363 C GLN A 21 3.178 -7.454 -1.520 1.00 0.00 C ATOM 364 O GLN A 21 2.518 -6.815 -2.338 1.00 0.00 O ATOM 365 CB GLN A 21 2.308 -9.725 -0.934 1.00 0.00 C ATOM 366 CG GLN A 21 2.048 -10.722 0.184 1.00 0.00 C ATOM 367 CD GLN A 21 0.573 -10.874 0.499 1.00 0.00 C ATOM 368 OE1 GLN A 21 -0.247 -11.083 -0.396 1.00 0.00 O ATOM 369 NE2 GLN A 21 0.227 -10.769 1.777 1.00 0.00 N ATOM 0 H GLN A 21 0.454 -7.898 -0.738 1.00 0.00 H new ATOM 0 HA GLN A 21 3.127 -8.293 0.444 1.00 0.00 H new ATOM 0 HB2 GLN A 21 1.476 -9.755 -1.637 1.00 0.00 H new ATOM 0 HB3 GLN A 21 3.200 -10.030 -1.482 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.457 -11.692 -0.097 1.00 0.00 H new ATOM 0 HG3 GLN A 21 2.576 -10.401 1.082 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.940 -10.595 2.486 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -0.751 -10.862 2.050 1.00 0.00 H new ATOM 378 N GLY A 22 4.508 -7.466 -1.515 1.00 0.00 N ATOM 379 CA GLY A 22 5.260 -6.706 -2.496 1.00 0.00 C ATOM 380 C GLY A 22 6.018 -5.548 -1.876 1.00 0.00 C ATOM 381 O GLY A 22 5.625 -5.029 -0.833 1.00 0.00 O ATOM 0 H GLY A 22 5.077 -7.988 -0.849 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.963 -7.367 -3.002 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.578 -6.325 -3.256 1.00 0.00 H new ATOM 385 N ASN A 23 7.108 -5.144 -2.520 1.00 0.00 N ATOM 386 CA ASN A 23 7.924 -4.041 -2.024 1.00 0.00 C ATOM 387 C ASN A 23 7.267 -2.699 -2.329 1.00 0.00 C ATOM 388 O ASN A 23 6.229 -2.639 -2.989 1.00 0.00 O ATOM 389 CB ASN A 23 9.320 -4.092 -2.648 1.00 0.00 C ATOM 390 CG ASN A 23 10.214 -5.119 -1.981 1.00 0.00 C ATOM 391 OD1 ASN A 23 10.346 -5.143 -0.757 1.00 0.00 O ATOM 392 ND2 ASN A 23 10.834 -5.975 -2.785 1.00 0.00 N ATOM 0 H ASN A 23 7.447 -5.563 -3.386 1.00 0.00 H new ATOM 0 HA ASN A 23 8.013 -4.144 -0.943 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.232 -4.325 -3.709 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.784 -3.108 -2.575 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.449 -6.689 -2.394 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.696 -5.919 -3.794 1.00 0.00 H new ATOM 399 N ARG A 24 7.878 -1.623 -1.844 1.00 0.00 N ATOM 400 CA ARG A 24 7.353 -0.281 -2.064 1.00 0.00 C ATOM 401 C ARG A 24 6.708 -0.169 -3.442 1.00 0.00 C ATOM 402 O ARG A 24 5.542 0.204 -3.563 1.00 0.00 O ATOM 403 CB ARG A 24 8.469 0.756 -1.925 1.00 0.00 C ATOM 404 CG ARG A 24 7.969 2.191 -1.913 1.00 0.00 C ATOM 405 CD ARG A 24 9.121 3.182 -1.847 1.00 0.00 C ATOM 406 NE ARG A 24 8.767 4.473 -2.429 1.00 0.00 N ATOM 407 CZ ARG A 24 9.637 5.460 -2.613 1.00 0.00 C ATOM 408 NH1 ARG A 24 10.906 5.304 -2.262 1.00 0.00 N ATOM 409 NH2 ARG A 24 9.238 6.607 -3.149 1.00 0.00 N ATOM 0 H ARG A 24 8.738 -1.655 -1.296 1.00 0.00 H new ATOM 0 HA ARG A 24 6.591 -0.088 -1.309 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.019 0.564 -1.004 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.173 0.632 -2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.377 2.379 -2.809 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.310 2.341 -1.058 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.419 3.322 -0.808 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.983 2.771 -2.373 1.00 0.00 H new ATOM 0 HE ARG A 24 7.798 4.626 -2.710 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.217 4.424 -1.849 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.572 6.064 -2.405 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.263 6.731 -3.420 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.907 7.364 -3.290 1.00 0.00 H new ATOM 423 N GLU A 25 7.476 -0.493 -4.477 1.00 0.00 N ATOM 424 CA GLU A 25 6.979 -0.427 -5.847 1.00 0.00 C ATOM 425 C GLU A 25 5.679 -1.211 -5.992 1.00 0.00 C ATOM 426 O GLU A 25 4.655 -0.665 -6.402 1.00 0.00 O ATOM 427 CB GLU A 25 8.028 -0.970 -6.820 1.00 0.00 C ATOM 428 CG GLU A 25 9.207 -0.036 -7.029 1.00 0.00 C ATOM 429 CD GLU A 25 8.839 1.199 -7.828 1.00 0.00 C ATOM 430 OE1 GLU A 25 8.684 1.084 -9.062 1.00 0.00 O ATOM 431 OE2 GLU A 25 8.706 2.281 -7.219 1.00 0.00 O ATOM 0 H GLU A 25 8.444 -0.804 -4.394 1.00 0.00 H new ATOM 0 HA GLU A 25 6.780 0.618 -6.085 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.395 -1.927 -6.448 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.553 -1.163 -7.782 1.00 0.00 H new ATOM 0 HG2 GLU A 25 9.601 0.268 -6.059 1.00 0.00 H new ATOM 0 HG3 GLU A 25 10.004 -0.573 -7.543 1.00 0.00 H new ATOM 438 N GLU A 26 5.729 -2.496 -5.654 1.00 0.00 N ATOM 439 CA GLU A 26 4.555 -3.356 -5.748 1.00 0.00 C ATOM 440 C GLU A 26 3.317 -2.649 -5.204 1.00 0.00 C ATOM 441 O GLU A 26 2.360 -2.395 -5.936 1.00 0.00 O ATOM 442 CB GLU A 26 4.788 -4.661 -4.984 1.00 0.00 C ATOM 443 CG GLU A 26 5.823 -5.568 -5.629 1.00 0.00 C ATOM 444 CD GLU A 26 5.344 -6.158 -6.941 1.00 0.00 C ATOM 445 OE1 GLU A 26 4.150 -6.510 -7.033 1.00 0.00 O ATOM 446 OE2 GLU A 26 6.165 -6.267 -7.876 1.00 0.00 O ATOM 0 H GLU A 26 6.569 -2.964 -5.313 1.00 0.00 H new ATOM 0 HA GLU A 26 4.388 -3.585 -6.801 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.106 -4.426 -3.968 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.844 -5.200 -4.906 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.739 -5.003 -5.802 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.072 -6.376 -4.941 1.00 0.00 H new ATOM 453 N LEU A 27 3.343 -2.334 -3.913 1.00 0.00 N ATOM 454 CA LEU A 27 2.223 -1.657 -3.269 1.00 0.00 C ATOM 455 C LEU A 27 1.702 -0.518 -4.139 1.00 0.00 C ATOM 456 O LEU A 27 0.504 -0.425 -4.406 1.00 0.00 O ATOM 457 CB LEU A 27 2.647 -1.117 -1.902 1.00 0.00 C ATOM 458 CG LEU A 27 3.222 -2.142 -0.923 1.00 0.00 C ATOM 459 CD1 LEU A 27 3.847 -1.445 0.274 1.00 0.00 C ATOM 460 CD2 LEU A 27 2.140 -3.113 -0.473 1.00 0.00 C ATOM 0 H LEU A 27 4.127 -2.537 -3.293 1.00 0.00 H new ATOM 0 HA LEU A 27 1.421 -2.382 -3.134 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.391 -0.336 -2.057 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.782 -0.645 -1.436 1.00 0.00 H new ATOM 0 HG LEU A 27 4.001 -2.708 -1.434 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.251 -2.190 0.959 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.650 -0.791 -0.065 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.089 -0.853 0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.566 -3.835 0.223 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.339 -2.562 0.021 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.739 -3.638 -1.340 1.00 0.00 H new ATOM 472 N VAL A 28 2.610 0.347 -4.579 1.00 0.00 N ATOM 473 CA VAL A 28 2.243 1.478 -5.422 1.00 0.00 C ATOM 474 C VAL A 28 1.366 1.034 -6.588 1.00 0.00 C ATOM 475 O VAL A 28 0.361 1.671 -6.899 1.00 0.00 O ATOM 476 CB VAL A 28 3.489 2.193 -5.976 1.00 0.00 C ATOM 477 CG1 VAL A 28 3.085 3.356 -6.870 1.00 0.00 C ATOM 478 CG2 VAL A 28 4.380 2.669 -4.838 1.00 0.00 C ATOM 0 H VAL A 28 3.606 0.286 -4.365 1.00 0.00 H new ATOM 0 HA VAL A 28 1.684 2.171 -4.794 1.00 0.00 H new ATOM 0 HB VAL A 28 4.056 1.483 -6.578 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.979 3.849 -7.252 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.491 2.984 -7.705 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.495 4.069 -6.295 1.00 0.00 H new ATOM 0 HG21 VAL A 28 5.256 3.172 -5.248 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.825 3.363 -4.207 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.698 1.813 -4.243 1.00 0.00 H new ATOM 488 N GLU A 29 1.754 -0.065 -7.228 1.00 0.00 N ATOM 489 CA GLU A 29 1.002 -0.595 -8.359 1.00 0.00 C ATOM 490 C GLU A 29 -0.383 -1.062 -7.922 1.00 0.00 C ATOM 491 O GLU A 29 -1.358 -0.923 -8.660 1.00 0.00 O ATOM 492 CB GLU A 29 1.762 -1.754 -9.007 1.00 0.00 C ATOM 493 CG GLU A 29 1.002 -2.423 -10.140 1.00 0.00 C ATOM 494 CD GLU A 29 0.397 -1.424 -11.107 1.00 0.00 C ATOM 495 OE1 GLU A 29 1.163 -0.654 -11.722 1.00 0.00 O ATOM 496 OE2 GLU A 29 -0.844 -1.412 -11.247 1.00 0.00 O ATOM 0 H GLU A 29 2.584 -0.605 -6.983 1.00 0.00 H new ATOM 0 HA GLU A 29 0.882 0.205 -9.089 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.714 -1.385 -9.388 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.991 -2.499 -8.245 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.676 -3.086 -10.683 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.210 -3.045 -9.723 1.00 0.00 H new ATOM 503 N ARG A 30 -0.460 -1.617 -6.716 1.00 0.00 N ATOM 504 CA ARG A 30 -1.725 -2.106 -6.180 1.00 0.00 C ATOM 505 C ARG A 30 -2.760 -0.986 -6.121 1.00 0.00 C ATOM 506 O ARG A 30 -3.845 -1.098 -6.692 1.00 0.00 O ATOM 507 CB ARG A 30 -1.517 -2.698 -4.785 1.00 0.00 C ATOM 508 CG ARG A 30 -2.637 -3.625 -4.344 1.00 0.00 C ATOM 509 CD ARG A 30 -2.363 -5.064 -4.751 1.00 0.00 C ATOM 510 NE ARG A 30 -2.319 -5.224 -6.202 1.00 0.00 N ATOM 511 CZ ARG A 30 -3.396 -5.194 -6.977 1.00 0.00 C ATOM 512 NH1 ARG A 30 -4.596 -5.011 -6.444 1.00 0.00 N ATOM 513 NH2 ARG A 30 -3.275 -5.346 -8.290 1.00 0.00 N ATOM 0 H ARG A 30 0.338 -1.739 -6.092 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.096 -2.885 -6.846 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.575 -3.247 -4.769 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.425 -1.885 -4.065 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.753 -3.568 -3.262 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.578 -3.295 -4.783 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.415 -5.388 -4.322 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.137 -5.711 -4.338 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.411 -5.367 -6.644 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.693 -4.893 -5.436 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.422 -4.988 -7.042 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.354 -5.486 -8.704 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.103 -5.323 -8.885 1.00 0.00 H new ATOM 527 N LEU A 31 -2.417 0.092 -5.425 1.00 0.00 N ATOM 528 CA LEU A 31 -3.317 1.233 -5.289 1.00 0.00 C ATOM 529 C LEU A 31 -3.615 1.855 -6.649 1.00 0.00 C ATOM 530 O LEU A 31 -4.712 2.361 -6.883 1.00 0.00 O ATOM 531 CB LEU A 31 -2.705 2.282 -4.359 1.00 0.00 C ATOM 532 CG LEU A 31 -2.754 1.963 -2.864 1.00 0.00 C ATOM 533 CD1 LEU A 31 -1.950 2.984 -2.074 1.00 0.00 C ATOM 534 CD2 LEU A 31 -4.194 1.922 -2.374 1.00 0.00 C ATOM 0 H LEU A 31 -1.523 0.201 -4.946 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.253 0.877 -4.859 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.663 2.429 -4.645 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.218 3.229 -4.525 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.310 0.980 -2.707 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.996 2.741 -1.012 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.912 2.965 -2.406 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.365 3.979 -2.237 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.209 1.694 -1.308 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.664 2.891 -2.544 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.742 1.152 -2.918 1.00 0.00 H new ATOM 546 N GLN A 32 -2.632 1.812 -7.543 1.00 0.00 N ATOM 547 CA GLN A 32 -2.791 2.371 -8.880 1.00 0.00 C ATOM 548 C GLN A 32 -3.761 1.534 -9.708 1.00 0.00 C ATOM 549 O GLN A 32 -4.591 2.072 -10.441 1.00 0.00 O ATOM 550 CB GLN A 32 -1.437 2.451 -9.587 1.00 0.00 C ATOM 551 CG GLN A 32 -0.704 3.762 -9.351 1.00 0.00 C ATOM 552 CD GLN A 32 -1.085 4.832 -10.355 1.00 0.00 C ATOM 553 OE1 GLN A 32 -0.380 5.056 -11.339 1.00 0.00 O ATOM 554 NE2 GLN A 32 -2.207 5.501 -10.111 1.00 0.00 N ATOM 0 H GLN A 32 -1.718 1.396 -7.365 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.200 3.376 -8.780 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.810 1.627 -9.247 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.587 2.316 -10.658 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.921 4.119 -8.345 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.371 3.587 -9.402 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.761 5.283 -9.283 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.514 6.233 -10.752 1.00 0.00 H new ATOM 563 N SER A 33 -3.650 0.215 -9.586 1.00 0.00 N ATOM 564 CA SER A 33 -4.514 -0.697 -10.327 1.00 0.00 C ATOM 565 C SER A 33 -5.965 -0.555 -9.877 1.00 0.00 C ATOM 566 O SER A 33 -6.881 -0.528 -10.699 1.00 0.00 O ATOM 567 CB SER A 33 -4.049 -2.142 -10.137 1.00 0.00 C ATOM 568 OG SER A 33 -4.977 -3.054 -10.697 1.00 0.00 O ATOM 0 H SER A 33 -2.970 -0.246 -8.981 1.00 0.00 H new ATOM 0 HA SER A 33 -4.452 -0.439 -11.384 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.074 -2.278 -10.604 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.925 -2.351 -9.074 1.00 0.00 H new ATOM 0 HG SER A 33 -4.656 -3.970 -10.564 1.00 0.00 H new ATOM 574 N TYR A 34 -6.166 -0.465 -8.567 1.00 0.00 N ATOM 575 CA TYR A 34 -7.505 -0.328 -8.007 1.00 0.00 C ATOM 576 C TYR A 34 -8.128 1.007 -8.403 1.00 0.00 C ATOM 577 O TYR A 34 -9.304 1.077 -8.760 1.00 0.00 O ATOM 578 CB TYR A 34 -7.457 -0.449 -6.483 1.00 0.00 C ATOM 579 CG TYR A 34 -8.764 -0.099 -5.806 1.00 0.00 C ATOM 580 CD1 TYR A 34 -9.170 1.223 -5.678 1.00 0.00 C ATOM 581 CD2 TYR A 34 -9.592 -1.091 -5.297 1.00 0.00 C ATOM 582 CE1 TYR A 34 -10.362 1.547 -5.060 1.00 0.00 C ATOM 583 CE2 TYR A 34 -10.787 -0.777 -4.679 1.00 0.00 C ATOM 584 CZ TYR A 34 -11.167 0.544 -4.562 1.00 0.00 C ATOM 585 OH TYR A 34 -12.356 0.863 -3.947 1.00 0.00 O ATOM 0 H TYR A 34 -5.419 -0.484 -7.873 1.00 0.00 H new ATOM 0 HA TYR A 34 -8.124 -1.130 -8.410 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.181 -1.469 -6.216 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.673 0.204 -6.100 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -8.543 2.011 -6.068 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.297 -2.126 -5.386 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -10.662 2.580 -4.967 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -11.420 -1.561 -4.290 1.00 0.00 H new ATOM 0 HH TYR A 34 -12.803 0.042 -3.654 1.00 0.00 H new ATOM 595 N THR A 35 -7.329 2.068 -8.337 1.00 0.00 N ATOM 596 CA THR A 35 -7.799 3.402 -8.687 1.00 0.00 C ATOM 597 C THR A 35 -8.321 3.443 -10.119 1.00 0.00 C ATOM 598 O THR A 35 -9.397 3.980 -10.383 1.00 0.00 O ATOM 599 CB THR A 35 -6.682 4.451 -8.530 1.00 0.00 C ATOM 600 OG1 THR A 35 -6.120 4.374 -7.215 1.00 0.00 O ATOM 601 CG2 THR A 35 -7.218 5.853 -8.777 1.00 0.00 C ATOM 0 H THR A 35 -6.353 2.028 -8.044 1.00 0.00 H new ATOM 0 HA THR A 35 -8.611 3.641 -8.000 1.00 0.00 H new ATOM 0 HB THR A 35 -5.908 4.240 -9.268 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.261 3.903 -7.253 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.411 6.577 -8.661 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.619 5.916 -9.789 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.008 6.072 -8.059 1.00 0.00 H new ATOM 609 N ARG A 36 -7.552 2.871 -11.041 1.00 0.00 N ATOM 610 CA ARG A 36 -7.937 2.843 -12.446 1.00 0.00 C ATOM 611 C ARG A 36 -9.107 1.890 -12.670 1.00 0.00 C ATOM 612 O ARG A 36 -10.174 2.300 -13.127 1.00 0.00 O ATOM 613 CB ARG A 36 -6.749 2.422 -13.314 1.00 0.00 C ATOM 614 CG ARG A 36 -6.809 2.964 -14.733 1.00 0.00 C ATOM 615 CD ARG A 36 -7.710 2.114 -15.616 1.00 0.00 C ATOM 616 NE ARG A 36 -7.562 2.448 -17.030 1.00 0.00 N ATOM 617 CZ ARG A 36 -8.186 1.800 -18.007 1.00 0.00 C ATOM 618 NH1 ARG A 36 -8.996 0.789 -17.725 1.00 0.00 N ATOM 619 NH2 ARG A 36 -8.001 2.163 -19.270 1.00 0.00 N ATOM 0 H ARG A 36 -6.659 2.421 -10.839 1.00 0.00 H new ATOM 0 HA ARG A 36 -8.249 3.848 -12.731 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.827 2.762 -12.843 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.705 1.334 -13.351 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.177 3.990 -14.717 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.805 2.992 -15.156 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.475 1.060 -15.466 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.749 2.255 -15.317 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.946 3.221 -17.281 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.141 0.507 -16.756 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.474 0.293 -18.477 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.379 2.940 -19.491 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.481 1.664 -20.019 1.00 0.00 H new ATOM 633 N GLN A 37 -8.898 0.618 -12.347 1.00 0.00 N ATOM 634 CA GLN A 37 -9.936 -0.393 -12.514 1.00 0.00 C ATOM 635 C GLN A 37 -11.310 0.178 -12.182 1.00 0.00 C ATOM 636 O GLN A 37 -12.194 0.238 -13.038 1.00 0.00 O ATOM 637 CB GLN A 37 -9.645 -1.604 -11.626 1.00 0.00 C ATOM 638 CG GLN A 37 -8.769 -2.651 -12.294 1.00 0.00 C ATOM 639 CD GLN A 37 -9.544 -3.540 -13.246 1.00 0.00 C ATOM 640 OE1 GLN A 37 -10.209 -3.057 -14.162 1.00 0.00 O ATOM 641 NE2 GLN A 37 -9.462 -4.849 -13.034 1.00 0.00 N ATOM 0 H GLN A 37 -8.020 0.263 -11.968 1.00 0.00 H new ATOM 0 HA GLN A 37 -9.937 -0.708 -13.557 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -9.158 -1.265 -10.711 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -10.589 -2.065 -11.333 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.967 -2.154 -12.839 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.299 -3.268 -11.528 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.899 -5.206 -12.262 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.962 -5.497 -13.643 1.00 0.00 H new ATOM 650 N THR A 38 -11.486 0.597 -10.932 1.00 0.00 N ATOM 651 CA THR A 38 -12.753 1.161 -10.486 1.00 0.00 C ATOM 652 C THR A 38 -12.927 2.589 -10.991 1.00 0.00 C ATOM 653 O THR A 38 -13.963 2.936 -11.557 1.00 0.00 O ATOM 654 CB THR A 38 -12.861 1.155 -8.950 1.00 0.00 C ATOM 655 OG1 THR A 38 -11.825 1.965 -8.383 1.00 0.00 O ATOM 656 CG2 THR A 38 -12.760 -0.261 -8.405 1.00 0.00 C ATOM 0 H THR A 38 -10.766 0.556 -10.211 1.00 0.00 H new ATOM 0 HA THR A 38 -13.542 0.533 -10.900 1.00 0.00 H new ATOM 0 HB THR A 38 -13.833 1.564 -8.675 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.960 1.520 -8.502 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.839 -0.239 -7.318 1.00 0.00 H new ATOM 0 HG22 THR A 38 -13.568 -0.867 -8.815 1.00 0.00 H new ATOM 0 HG23 THR A 38 -11.801 -0.693 -8.690 1.00 0.00 H new ATOM 664 N GLY A 39 -11.906 3.414 -10.783 1.00 0.00 N ATOM 665 CA GLY A 39 -11.966 4.795 -11.224 1.00 0.00 C ATOM 666 C GLY A 39 -12.121 5.766 -10.071 1.00 0.00 C ATOM 667 O GLY A 39 -12.693 6.845 -10.231 1.00 0.00 O ATOM 0 H GLY A 39 -11.038 3.151 -10.317 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.059 5.036 -11.778 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.802 4.917 -11.913 1.00 0.00 H new ATOM 671 N ILE A 40 -11.611 5.383 -8.905 1.00 0.00 N ATOM 672 CA ILE A 40 -11.696 6.228 -7.720 1.00 0.00 C ATOM 673 C ILE A 40 -10.323 6.426 -7.086 1.00 0.00 C ATOM 674 O ILE A 40 -9.660 5.462 -6.703 1.00 0.00 O ATOM 675 CB ILE A 40 -12.652 5.631 -6.671 1.00 0.00 C ATOM 676 CG1 ILE A 40 -14.053 5.461 -7.263 1.00 0.00 C ATOM 677 CG2 ILE A 40 -12.698 6.515 -5.433 1.00 0.00 C ATOM 678 CD1 ILE A 40 -14.981 4.643 -6.393 1.00 0.00 C ATOM 0 H ILE A 40 -11.135 4.493 -8.756 1.00 0.00 H new ATOM 0 HA ILE A 40 -12.085 7.192 -8.047 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.280 4.649 -6.379 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -14.493 6.445 -7.424 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -13.971 4.985 -8.240 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -13.378 6.080 -4.700 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.700 6.590 -5.002 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -13.049 7.509 -5.709 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -15.956 4.564 -6.875 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -14.563 3.646 -6.253 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -15.094 5.129 -5.424 1.00 0.00 H new ATOM 690 N VAL A 41 -9.903 7.682 -6.978 1.00 0.00 N ATOM 691 CA VAL A 41 -8.610 8.008 -6.388 1.00 0.00 C ATOM 692 C VAL A 41 -8.692 8.034 -4.866 1.00 0.00 C ATOM 693 O VAL A 41 -9.488 8.776 -4.288 1.00 0.00 O ATOM 694 CB VAL A 41 -8.093 9.370 -6.887 1.00 0.00 C ATOM 695 CG1 VAL A 41 -6.773 9.718 -6.215 1.00 0.00 C ATOM 696 CG2 VAL A 41 -7.944 9.361 -8.401 1.00 0.00 C ATOM 0 H VAL A 41 -10.439 8.491 -7.291 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.914 7.228 -6.698 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.822 10.136 -6.621 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.423 10.684 -6.580 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.916 9.768 -5.136 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.033 8.952 -6.448 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.578 10.331 -8.736 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.236 8.585 -8.692 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.912 9.160 -8.861 1.00 0.00 H new ATOM 706 N LEU A 42 -7.864 7.220 -4.220 1.00 0.00 N ATOM 707 CA LEU A 42 -7.842 7.150 -2.763 1.00 0.00 C ATOM 708 C LEU A 42 -7.044 8.309 -2.174 1.00 0.00 C ATOM 709 O LEU A 42 -5.814 8.280 -2.152 1.00 0.00 O ATOM 710 CB LEU A 42 -7.242 5.818 -2.306 1.00 0.00 C ATOM 711 CG LEU A 42 -7.951 4.558 -2.802 1.00 0.00 C ATOM 712 CD1 LEU A 42 -7.140 3.318 -2.457 1.00 0.00 C ATOM 713 CD2 LEU A 42 -9.349 4.464 -2.209 1.00 0.00 C ATOM 0 H LEU A 42 -7.199 6.599 -4.682 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.869 7.221 -2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.203 5.779 -2.633 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -7.234 5.801 -1.216 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.041 4.619 -3.887 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.660 2.431 -2.818 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.160 3.381 -2.930 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.018 3.252 -1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.839 3.561 -2.573 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.281 4.427 -1.122 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.930 5.337 -2.507 1.00 0.00 H new ATOM 725 N ASN A 43 -7.753 9.326 -1.697 1.00 0.00 N ATOM 726 CA ASN A 43 -7.110 10.495 -1.106 1.00 0.00 C ATOM 727 C ASN A 43 -6.200 10.089 0.049 1.00 0.00 C ATOM 728 O ASN A 43 -6.473 9.119 0.757 1.00 0.00 O ATOM 729 CB ASN A 43 -8.165 11.488 -0.615 1.00 0.00 C ATOM 730 CG ASN A 43 -8.604 12.450 -1.702 1.00 0.00 C ATOM 731 OD1 ASN A 43 -9.353 12.080 -2.607 1.00 0.00 O ATOM 732 ND2 ASN A 43 -8.139 13.691 -1.618 1.00 0.00 N ATOM 0 H ASN A 43 -8.772 9.365 -1.708 1.00 0.00 H new ATOM 0 HA ASN A 43 -6.501 10.972 -1.874 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.032 10.940 -0.247 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.764 12.053 0.226 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -8.400 14.382 -2.321 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.521 13.953 -0.850 1.00 0.00 H new ATOM 739 N ARG A 44 -5.119 10.839 0.235 1.00 0.00 N ATOM 740 CA ARG A 44 -4.168 10.557 1.304 1.00 0.00 C ATOM 741 C ARG A 44 -4.873 10.493 2.655 1.00 0.00 C ATOM 742 O ARG A 44 -5.844 11.206 2.911 1.00 0.00 O ATOM 743 CB ARG A 44 -3.074 11.626 1.337 1.00 0.00 C ATOM 744 CG ARG A 44 -1.872 11.295 0.467 1.00 0.00 C ATOM 745 CD ARG A 44 -0.863 12.432 0.455 1.00 0.00 C ATOM 746 NE ARG A 44 -1.435 13.665 -0.081 1.00 0.00 N ATOM 747 CZ ARG A 44 -2.124 14.533 0.650 1.00 0.00 C ATOM 748 NH1 ARG A 44 -2.327 14.306 1.940 1.00 0.00 N ATOM 749 NH2 ARG A 44 -2.613 15.633 0.090 1.00 0.00 N ATOM 0 H ARG A 44 -4.880 11.646 -0.340 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.712 9.587 1.105 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.497 12.576 1.011 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.741 11.761 2.366 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.394 10.387 0.835 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.204 11.091 -0.551 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.504 12.609 1.469 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.002 12.143 -0.143 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.297 13.870 -1.071 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -1.953 13.462 2.374 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -2.857 14.975 2.498 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.459 15.812 -0.902 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.142 16.299 0.652 1.00 0.00 H new