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 -159:sc= 1.28 USER MOD Set 1.2: A 35 THR OG1 : rot 74:sc= 1.98 USER MOD Single : A 1 TYR N :NH3+ 156:sc= 0.322 (180deg=-0.0144) USER MOD Single : A 7 GLN : amide:sc=-0.00586 X(o=-0.0059,f=-0.052) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.536 K(o=-0.54,f=-1.6) USER MOD Single : A 23 ASN : amide:sc= -1.12 K(o=-1.1,f=-3!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.35) 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 X(o=0,f=-0.055) USER MOD Single : A 38 THR OG1 : rot -65:sc= 0.891 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 1 1.204 7.595 -5.862 1.00 0.00 N ATOM 67 CA TYR A 1 1.289 7.268 -4.444 1.00 0.00 C ATOM 68 C TYR A 1 2.739 7.046 -4.023 1.00 0.00 C ATOM 69 O TYR A 1 3.041 6.136 -3.251 1.00 0.00 O ATOM 70 CB TYR A 1 0.460 6.020 -4.136 1.00 0.00 C ATOM 71 CG TYR A 1 -0.990 6.140 -4.546 1.00 0.00 C ATOM 72 CD1 TYR A 1 -1.800 7.142 -4.025 1.00 0.00 C ATOM 73 CD2 TYR A 1 -1.551 5.252 -5.456 1.00 0.00 C ATOM 74 CE1 TYR A 1 -3.125 7.255 -4.397 1.00 0.00 C ATOM 75 CE2 TYR A 1 -2.875 5.358 -5.835 1.00 0.00 C ATOM 76 CZ TYR A 1 -3.658 6.361 -5.302 1.00 0.00 C ATOM 77 OH TYR A 1 -4.978 6.471 -5.676 1.00 0.00 O ATOM 0 H1 TYR A 1 0.259 7.348 -6.219 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.369 8.613 -5.994 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.924 7.057 -6.386 1.00 0.00 H new ATOM 0 HA TYR A 1 0.890 8.110 -3.878 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.903 5.165 -4.646 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.511 5.815 -3.067 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -1.386 7.844 -3.317 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -0.941 4.465 -5.874 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.741 8.039 -3.982 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.295 4.660 -6.544 1.00 0.00 H new ATOM 0 HH TYR A 1 -5.290 5.612 -6.030 1.00 0.00 H new ATOM 87 N GLY A 2 3.633 7.886 -4.536 1.00 0.00 N ATOM 88 CA GLY A 2 5.040 7.766 -4.202 1.00 0.00 C ATOM 89 C GLY A 2 5.345 8.242 -2.795 1.00 0.00 C ATOM 90 O GLY A 2 5.840 7.478 -1.968 1.00 0.00 O ATOM 0 H GLY A 2 3.408 8.647 -5.177 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.347 6.725 -4.305 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.630 8.344 -4.914 1.00 0.00 H new ATOM 94 N ALA A 3 5.051 9.509 -2.525 1.00 0.00 N ATOM 95 CA ALA A 3 5.296 10.086 -1.209 1.00 0.00 C ATOM 96 C ALA A 3 4.812 9.155 -0.102 1.00 0.00 C ATOM 97 O ALA A 3 5.481 8.987 0.917 1.00 0.00 O ATOM 98 CB ALA A 3 4.618 11.444 -1.093 1.00 0.00 C ATOM 0 H ALA A 3 4.643 10.156 -3.200 1.00 0.00 H new ATOM 0 HA ALA A 3 6.372 10.218 -1.092 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.809 11.863 -0.105 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.015 12.115 -1.855 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.544 11.328 -1.236 1.00 0.00 H new ATOM 104 N TRP A 4 3.647 8.553 -0.310 1.00 0.00 N ATOM 105 CA TRP A 4 3.073 7.640 0.672 1.00 0.00 C ATOM 106 C TRP A 4 4.128 6.670 1.194 1.00 0.00 C ATOM 107 O TRP A 4 4.955 6.170 0.433 1.00 0.00 O ATOM 108 CB TRP A 4 1.908 6.863 0.056 1.00 0.00 C ATOM 109 CG TRP A 4 0.704 7.713 -0.214 1.00 0.00 C ATOM 110 CD1 TRP A 4 0.692 9.044 -0.521 1.00 0.00 C ATOM 111 CD2 TRP A 4 -0.664 7.291 -0.199 1.00 0.00 C ATOM 112 NE1 TRP A 4 -0.600 9.474 -0.698 1.00 0.00 N ATOM 113 CE2 TRP A 4 -1.451 8.418 -0.506 1.00 0.00 C ATOM 114 CE3 TRP A 4 -1.301 6.071 0.043 1.00 0.00 C ATOM 115 CZ2 TRP A 4 -2.840 8.358 -0.577 1.00 0.00 C ATOM 116 CZ3 TRP A 4 -2.679 6.013 -0.027 1.00 0.00 C ATOM 117 CH2 TRP A 4 -3.437 7.151 -0.336 1.00 0.00 C ATOM 0 H TRP A 4 3.081 8.680 -1.149 1.00 0.00 H new ATOM 0 HA TRP A 4 2.703 8.231 1.510 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.238 6.406 -0.877 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.627 6.051 0.727 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.570 9.667 -0.611 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -0.881 10.426 -0.934 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -0.726 5.189 0.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.426 9.234 -0.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.181 5.075 0.159 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.513 7.073 -0.385 1.00 0.00 H new ATOM 128 N ALA A 5 4.092 6.408 2.496 1.00 0.00 N ATOM 129 CA ALA A 5 5.043 5.496 3.119 1.00 0.00 C ATOM 130 C ALA A 5 4.523 4.063 3.099 1.00 0.00 C ATOM 131 O ALA A 5 3.316 3.830 3.146 1.00 0.00 O ATOM 132 CB ALA A 5 5.337 5.934 4.546 1.00 0.00 C ATOM 0 H ALA A 5 3.414 6.815 3.140 1.00 0.00 H new ATOM 0 HA ALA A 5 5.968 5.526 2.544 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.049 5.244 4.999 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.760 6.938 4.538 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.413 5.934 5.124 1.00 0.00 H new ATOM 138 N ALA A 6 5.442 3.106 3.030 1.00 0.00 N ATOM 139 CA ALA A 6 5.076 1.695 3.005 1.00 0.00 C ATOM 140 C ALA A 6 3.878 1.423 3.909 1.00 0.00 C ATOM 141 O ALA A 6 2.880 0.849 3.475 1.00 0.00 O ATOM 142 CB ALA A 6 6.260 0.835 3.422 1.00 0.00 C ATOM 0 H ALA A 6 6.446 3.282 2.990 1.00 0.00 H new ATOM 0 HA ALA A 6 4.795 1.436 1.984 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.972 -0.216 3.399 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.089 1.000 2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.568 1.105 4.432 1.00 0.00 H new ATOM 148 N GLN A 7 3.985 1.839 5.167 1.00 0.00 N ATOM 149 CA GLN A 7 2.910 1.639 6.132 1.00 0.00 C ATOM 150 C GLN A 7 1.581 2.143 5.578 1.00 0.00 C ATOM 151 O GLN A 7 0.618 1.385 5.466 1.00 0.00 O ATOM 152 CB GLN A 7 3.234 2.354 7.444 1.00 0.00 C ATOM 153 CG GLN A 7 2.523 1.764 8.651 1.00 0.00 C ATOM 154 CD GLN A 7 3.177 0.490 9.149 1.00 0.00 C ATOM 155 OE1 GLN A 7 2.849 -0.607 8.698 1.00 0.00 O ATOM 156 NE2 GLN A 7 4.110 0.630 10.084 1.00 0.00 N ATOM 0 H GLN A 7 4.805 2.316 5.542 1.00 0.00 H new ATOM 0 HA GLN A 7 2.821 0.570 6.323 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.310 2.316 7.612 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.963 3.406 7.351 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.510 2.499 9.455 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.485 1.557 8.391 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.351 1.559 10.429 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.586 -0.192 10.457 1.00 0.00 H new ATOM 165 N GLU A 8 1.537 3.426 5.235 1.00 0.00 N ATOM 166 CA GLU A 8 0.325 4.031 4.695 1.00 0.00 C ATOM 167 C GLU A 8 -0.291 3.144 3.617 1.00 0.00 C ATOM 168 O GLU A 8 -1.437 2.709 3.735 1.00 0.00 O ATOM 169 CB GLU A 8 0.632 5.415 4.119 1.00 0.00 C ATOM 170 CG GLU A 8 1.292 6.355 5.114 1.00 0.00 C ATOM 171 CD GLU A 8 0.673 6.272 6.495 1.00 0.00 C ATOM 172 OE1 GLU A 8 0.781 5.203 7.131 1.00 0.00 O ATOM 173 OE2 GLU A 8 0.080 7.277 6.940 1.00 0.00 O ATOM 0 H GLU A 8 2.326 4.067 5.321 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.392 4.136 5.509 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.283 5.302 3.252 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.295 5.866 3.766 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.354 6.119 5.181 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.216 7.378 4.747 1.00 0.00 H new ATOM 180 N LEU A 9 0.478 2.881 2.566 1.00 0.00 N ATOM 181 CA LEU A 9 0.009 2.047 1.465 1.00 0.00 C ATOM 182 C LEU A 9 -0.554 0.727 1.983 1.00 0.00 C ATOM 183 O LEU A 9 -1.740 0.442 1.822 1.00 0.00 O ATOM 184 CB LEU A 9 1.149 1.778 0.481 1.00 0.00 C ATOM 185 CG LEU A 9 1.807 3.011 -0.137 1.00 0.00 C ATOM 186 CD1 LEU A 9 3.186 2.666 -0.679 1.00 0.00 C ATOM 187 CD2 LEU A 9 0.929 3.590 -1.237 1.00 0.00 C ATOM 0 H LEU A 9 1.429 3.233 2.453 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.788 2.583 0.950 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.917 1.200 0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.766 1.153 -0.325 1.00 0.00 H new ATOM 0 HG LEU A 9 1.924 3.765 0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.639 3.556 -1.115 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.815 2.300 0.133 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.094 1.894 -1.443 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.414 4.467 -1.665 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.780 2.842 -2.015 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.036 3.876 -0.819 1.00 0.00 H new ATOM 199 N GLN A 10 0.306 -0.072 2.607 1.00 0.00 N ATOM 200 CA GLN A 10 -0.106 -1.361 3.150 1.00 0.00 C ATOM 201 C GLN A 10 -1.433 -1.240 3.893 1.00 0.00 C ATOM 202 O GLN A 10 -2.324 -2.073 3.732 1.00 0.00 O ATOM 203 CB GLN A 10 0.969 -1.910 4.089 1.00 0.00 C ATOM 204 CG GLN A 10 2.148 -2.537 3.363 1.00 0.00 C ATOM 205 CD GLN A 10 3.191 -3.092 4.313 1.00 0.00 C ATOM 206 OE1 GLN A 10 3.384 -2.573 5.413 1.00 0.00 O ATOM 207 NE2 GLN A 10 3.870 -4.153 3.894 1.00 0.00 N ATOM 0 H GLN A 10 1.291 0.150 2.749 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.238 -2.052 2.317 1.00 0.00 H new ATOM 0 HB2 GLN A 10 1.332 -1.102 4.724 1.00 0.00 H new ATOM 0 HB3 GLN A 10 0.520 -2.655 4.746 1.00 0.00 H new ATOM 0 HG2 GLN A 10 1.788 -3.338 2.717 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.611 -1.791 2.717 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.678 -4.551 2.975 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.584 -4.570 4.491 1.00 0.00 H new ATOM 216 N ALA A 11 -1.556 -0.196 4.707 1.00 0.00 N ATOM 217 CA ALA A 11 -2.774 0.035 5.473 1.00 0.00 C ATOM 218 C ALA A 11 -4.000 0.047 4.565 1.00 0.00 C ATOM 219 O ALA A 11 -4.930 -0.737 4.750 1.00 0.00 O ATOM 220 CB ALA A 11 -2.673 1.343 6.244 1.00 0.00 C ATOM 0 H ALA A 11 -0.827 0.503 4.852 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.888 -0.784 6.183 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.590 1.503 6.812 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.826 1.297 6.928 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.531 2.167 5.545 1.00 0.00 H new ATOM 226 N LYS A 12 -3.995 0.943 3.584 1.00 0.00 N ATOM 227 CA LYS A 12 -5.105 1.058 2.646 1.00 0.00 C ATOM 228 C LYS A 12 -5.331 -0.257 1.907 1.00 0.00 C ATOM 229 O LYS A 12 -6.453 -0.570 1.505 1.00 0.00 O ATOM 230 CB LYS A 12 -4.837 2.181 1.641 1.00 0.00 C ATOM 231 CG LYS A 12 -4.730 3.555 2.279 1.00 0.00 C ATOM 232 CD LYS A 12 -6.059 4.004 2.862 1.00 0.00 C ATOM 233 CE LYS A 12 -6.157 5.521 2.923 1.00 0.00 C ATOM 234 NZ LYS A 12 -5.431 6.077 4.098 1.00 0.00 N ATOM 0 H LYS A 12 -3.233 1.601 3.418 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.005 1.295 3.214 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.912 1.965 1.106 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.638 2.194 0.902 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.975 3.534 3.065 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.395 4.278 1.535 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.875 3.610 2.256 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.177 3.590 3.864 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.748 5.948 2.008 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.205 5.816 2.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.522 7.113 4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.838 5.689 4.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.426 5.818 4.039 1.00 0.00 H new ATOM 248 N LEU A 13 -4.261 -1.023 1.731 1.00 0.00 N ATOM 249 CA LEU A 13 -4.343 -2.306 1.041 1.00 0.00 C ATOM 250 C LEU A 13 -5.019 -3.354 1.919 1.00 0.00 C ATOM 251 O LEU A 13 -5.850 -4.130 1.448 1.00 0.00 O ATOM 252 CB LEU A 13 -2.945 -2.783 0.643 1.00 0.00 C ATOM 253 CG LEU A 13 -2.185 -1.890 -0.337 1.00 0.00 C ATOM 254 CD1 LEU A 13 -0.810 -2.469 -0.632 1.00 0.00 C ATOM 255 CD2 LEU A 13 -2.978 -1.714 -1.624 1.00 0.00 C ATOM 0 H LEU A 13 -3.326 -0.778 2.056 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.944 -2.170 0.142 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.347 -2.886 1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.033 -3.777 0.204 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.053 -0.910 0.122 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.284 -1.819 -1.332 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.240 -2.542 0.294 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.919 -3.461 -1.070 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.421 -1.075 -2.310 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.142 -2.687 -2.087 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.940 -1.253 -1.399 1.00 0.00 H new ATOM 267 N ALA A 14 -4.659 -3.369 3.198 1.00 0.00 N ATOM 268 CA ALA A 14 -5.234 -4.319 4.143 1.00 0.00 C ATOM 269 C ALA A 14 -6.667 -3.938 4.500 1.00 0.00 C ATOM 270 O ALA A 14 -7.516 -4.805 4.706 1.00 0.00 O ATOM 271 CB ALA A 14 -4.379 -4.398 5.398 1.00 0.00 C ATOM 0 H ALA A 14 -3.972 -2.734 3.604 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.254 -5.300 3.668 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.820 -5.111 6.095 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.373 -4.724 5.133 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.330 -3.415 5.867 1.00 0.00 H new ATOM 277 N GLU A 15 -6.929 -2.637 4.571 1.00 0.00 N ATOM 278 CA GLU A 15 -8.260 -2.143 4.905 1.00 0.00 C ATOM 279 C GLU A 15 -9.245 -2.429 3.776 1.00 0.00 C ATOM 280 O GLU A 15 -10.400 -2.781 4.020 1.00 0.00 O ATOM 281 CB GLU A 15 -8.214 -0.640 5.188 1.00 0.00 C ATOM 282 CG GLU A 15 -8.436 0.219 3.954 1.00 0.00 C ATOM 283 CD GLU A 15 -8.556 1.694 4.283 1.00 0.00 C ATOM 284 OE1 GLU A 15 -7.793 2.173 5.147 1.00 0.00 O ATOM 285 OE2 GLU A 15 -9.413 2.369 3.676 1.00 0.00 O ATOM 0 H GLU A 15 -6.238 -1.906 4.402 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.599 -2.664 5.801 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.972 -0.396 5.932 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.247 -0.391 5.625 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.609 0.072 3.260 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.342 -0.111 3.445 1.00 0.00 H new ATOM 292 N ILE A 16 -8.781 -2.276 2.540 1.00 0.00 N ATOM 293 CA ILE A 16 -9.621 -2.519 1.374 1.00 0.00 C ATOM 294 C ILE A 16 -9.799 -4.013 1.126 1.00 0.00 C ATOM 295 O ILE A 16 -10.369 -4.421 0.115 1.00 0.00 O ATOM 296 CB ILE A 16 -9.030 -1.867 0.109 1.00 0.00 C ATOM 297 CG1 ILE A 16 -7.739 -2.577 -0.301 1.00 0.00 C ATOM 298 CG2 ILE A 16 -8.775 -0.386 0.347 1.00 0.00 C ATOM 299 CD1 ILE A 16 -7.152 -2.063 -1.597 1.00 0.00 C ATOM 0 H ILE A 16 -7.828 -1.985 2.321 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.592 -2.070 1.585 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.750 -1.966 -0.704 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.002 -2.461 0.494 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.936 -3.644 -0.399 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.358 0.061 -0.555 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.713 0.109 0.597 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.071 -0.266 1.170 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.238 -2.612 -1.826 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.872 -2.204 -2.404 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.923 -1.002 -1.497 1.00 0.00 H new ATOM 311 N GLY A 17 -9.309 -4.825 2.058 1.00 0.00 N ATOM 312 CA GLY A 17 -9.425 -6.265 1.923 1.00 0.00 C ATOM 313 C GLY A 17 -8.421 -6.839 0.943 1.00 0.00 C ATOM 314 O GLY A 17 -8.707 -7.813 0.249 1.00 0.00 O ATOM 0 H GLY A 17 -8.834 -4.511 2.904 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.283 -6.731 2.898 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -10.433 -6.516 1.594 1.00 0.00 H new ATOM 318 N ALA A 18 -7.240 -6.232 0.886 1.00 0.00 N ATOM 319 CA ALA A 18 -6.189 -6.688 -0.015 1.00 0.00 C ATOM 320 C ALA A 18 -4.925 -7.054 0.755 1.00 0.00 C ATOM 321 O ALA A 18 -4.640 -6.509 1.822 1.00 0.00 O ATOM 322 CB ALA A 18 -5.885 -5.621 -1.056 1.00 0.00 C ATOM 0 H ALA A 18 -6.987 -5.423 1.453 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.545 -7.584 -0.523 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.098 -5.976 -1.722 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.784 -5.412 -1.636 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.555 -4.710 -0.557 1.00 0.00 H new ATOM 328 N PRO A 19 -4.149 -7.999 0.205 1.00 0.00 N ATOM 329 CA PRO A 19 -2.902 -8.459 0.825 1.00 0.00 C ATOM 330 C PRO A 19 -1.808 -7.398 0.784 1.00 0.00 C ATOM 331 O PRO A 19 -1.835 -6.498 -0.057 1.00 0.00 O ATOM 332 CB PRO A 19 -2.507 -9.668 -0.027 1.00 0.00 C ATOM 333 CG PRO A 19 -3.145 -9.423 -1.351 1.00 0.00 C ATOM 334 CD PRO A 19 -4.427 -8.692 -1.064 1.00 0.00 C ATOM 0 HA PRO A 19 -3.034 -8.690 1.882 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.424 -9.751 -0.119 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.861 -10.598 0.417 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.494 -8.831 -1.994 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.339 -10.361 -1.870 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.675 -7.989 -1.859 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.269 -9.378 -0.971 1.00 0.00 H new ATOM 342 N ILE A 20 -0.848 -7.509 1.695 1.00 0.00 N ATOM 343 CA ILE A 20 0.256 -6.559 1.761 1.00 0.00 C ATOM 344 C ILE A 20 1.518 -7.138 1.132 1.00 0.00 C ATOM 345 O ILE A 20 2.625 -6.921 1.625 1.00 0.00 O ATOM 346 CB ILE A 20 0.561 -6.150 3.214 1.00 0.00 C ATOM 347 CG1 ILE A 20 0.955 -7.376 4.040 1.00 0.00 C ATOM 348 CG2 ILE A 20 -0.642 -5.452 3.831 1.00 0.00 C ATOM 349 CD1 ILE A 20 1.603 -7.031 5.362 1.00 0.00 C ATOM 0 H ILE A 20 -0.812 -8.247 2.398 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.054 -5.676 1.201 1.00 0.00 H new ATOM 0 HB ILE A 20 1.399 -5.453 3.212 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.066 -7.979 4.227 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.641 -7.991 3.458 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.411 -5.169 4.858 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.880 -4.559 3.253 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.497 -6.127 3.824 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.856 -7.948 5.894 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.510 -6.454 5.183 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.911 -6.442 5.964 1.00 0.00 H new ATOM 361 N GLN A 21 1.344 -7.876 0.039 1.00 0.00 N ATOM 362 CA GLN A 21 2.470 -8.486 -0.658 1.00 0.00 C ATOM 363 C GLN A 21 3.042 -7.535 -1.704 1.00 0.00 C ATOM 364 O GLN A 21 2.302 -6.813 -2.371 1.00 0.00 O ATOM 365 CB GLN A 21 2.037 -9.794 -1.322 1.00 0.00 C ATOM 366 CG GLN A 21 3.180 -10.773 -1.538 1.00 0.00 C ATOM 367 CD GLN A 21 3.925 -10.523 -2.834 1.00 0.00 C ATOM 368 OE1 GLN A 21 5.050 -10.022 -2.831 1.00 0.00 O ATOM 369 NE2 GLN A 21 3.301 -10.872 -3.953 1.00 0.00 N ATOM 0 H GLN A 21 0.434 -8.065 -0.382 1.00 0.00 H new ATOM 0 HA GLN A 21 3.247 -8.699 0.076 1.00 0.00 H new ATOM 0 HB2 GLN A 21 1.274 -10.269 -0.706 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.576 -9.569 -2.284 1.00 0.00 H new ATOM 0 HG2 GLN A 21 3.877 -10.702 -0.703 1.00 0.00 H new ATOM 0 HG3 GLN A 21 2.787 -11.790 -1.539 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.369 -11.284 -3.910 1.00 0.00 H new ATOM 0 HE22 GLN A 21 3.754 -10.728 -4.856 1.00 0.00 H new ATOM 378 N GLY A 22 4.364 -7.541 -1.843 1.00 0.00 N ATOM 379 CA GLY A 22 5.013 -6.675 -2.810 1.00 0.00 C ATOM 380 C GLY A 22 5.834 -5.584 -2.152 1.00 0.00 C ATOM 381 O GLY A 22 5.507 -5.127 -1.058 1.00 0.00 O ATOM 0 H GLY A 22 4.998 -8.130 -1.303 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.658 -7.273 -3.453 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.257 -6.220 -3.451 1.00 0.00 H new ATOM 385 N ASN A 23 6.905 -5.168 -2.820 1.00 0.00 N ATOM 386 CA ASN A 23 7.777 -4.125 -2.292 1.00 0.00 C ATOM 387 C ASN A 23 7.186 -2.741 -2.544 1.00 0.00 C ATOM 388 O ASN A 23 6.184 -2.602 -3.246 1.00 0.00 O ATOM 389 CB ASN A 23 9.166 -4.222 -2.928 1.00 0.00 C ATOM 390 CG ASN A 23 10.167 -3.290 -2.274 1.00 0.00 C ATOM 391 OD1 ASN A 23 10.176 -3.127 -1.054 1.00 0.00 O ATOM 392 ND2 ASN A 23 11.018 -2.672 -3.086 1.00 0.00 N ATOM 0 H ASN A 23 7.190 -5.537 -3.727 1.00 0.00 H new ATOM 0 HA ASN A 23 7.866 -4.272 -1.216 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.526 -5.248 -2.853 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.094 -3.986 -3.990 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.715 -2.033 -2.704 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.975 -2.837 -4.092 1.00 0.00 H new ATOM 399 N ARG A 24 7.813 -1.722 -1.968 1.00 0.00 N ATOM 400 CA ARG A 24 7.349 -0.349 -2.130 1.00 0.00 C ATOM 401 C ARG A 24 6.765 -0.133 -3.523 1.00 0.00 C ATOM 402 O ARG A 24 5.665 0.398 -3.669 1.00 0.00 O ATOM 403 CB ARG A 24 8.498 0.632 -1.889 1.00 0.00 C ATOM 404 CG ARG A 24 8.040 2.065 -1.674 1.00 0.00 C ATOM 405 CD ARG A 24 9.087 2.879 -0.929 1.00 0.00 C ATOM 406 NE ARG A 24 10.212 3.240 -1.787 1.00 0.00 N ATOM 407 CZ ARG A 24 11.424 3.531 -1.327 1.00 0.00 C ATOM 408 NH1 ARG A 24 11.666 3.504 -0.023 1.00 0.00 N ATOM 409 NH2 ARG A 24 12.397 3.851 -2.171 1.00 0.00 N ATOM 0 H ARG A 24 8.644 -1.820 -1.385 1.00 0.00 H new ATOM 0 HA ARG A 24 6.565 -0.168 -1.394 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.066 0.306 -1.017 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.176 0.600 -2.742 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.834 2.531 -2.638 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.106 2.069 -1.112 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.628 3.785 -0.533 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.451 2.307 -0.075 1.00 0.00 H new ATOM 0 HE ARG A 24 10.059 3.270 -2.795 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.921 3.259 0.629 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.597 3.728 0.328 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.215 3.874 -3.174 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.327 4.074 -1.816 1.00 0.00 H new ATOM 423 N GLU A 25 7.511 -0.548 -4.542 1.00 0.00 N ATOM 424 CA GLU A 25 7.066 -0.399 -5.923 1.00 0.00 C ATOM 425 C GLU A 25 5.754 -1.142 -6.156 1.00 0.00 C ATOM 426 O GLU A 25 4.782 -0.567 -6.643 1.00 0.00 O ATOM 427 CB GLU A 25 8.137 -0.917 -6.886 1.00 0.00 C ATOM 428 CG GLU A 25 9.336 0.007 -7.018 1.00 0.00 C ATOM 429 CD GLU A 25 8.986 1.325 -7.681 1.00 0.00 C ATOM 430 OE1 GLU A 25 8.665 1.315 -8.888 1.00 0.00 O ATOM 431 OE2 GLU A 25 9.034 2.366 -6.993 1.00 0.00 O ATOM 0 H GLU A 25 8.425 -0.989 -4.438 1.00 0.00 H new ATOM 0 HA GLU A 25 6.900 0.662 -6.112 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.478 -1.894 -6.545 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.690 -1.061 -7.870 1.00 0.00 H new ATOM 0 HG2 GLU A 25 9.751 0.201 -6.029 1.00 0.00 H new ATOM 0 HG3 GLU A 25 10.113 -0.492 -7.598 1.00 0.00 H new ATOM 438 N GLU A 26 5.737 -2.424 -5.805 1.00 0.00 N ATOM 439 CA GLU A 26 4.545 -3.247 -5.977 1.00 0.00 C ATOM 440 C GLU A 26 3.331 -2.587 -5.331 1.00 0.00 C ATOM 441 O GLU A 26 2.323 -2.331 -5.993 1.00 0.00 O ATOM 442 CB GLU A 26 4.765 -4.636 -5.374 1.00 0.00 C ATOM 443 CG GLU A 26 5.859 -5.433 -6.065 1.00 0.00 C ATOM 444 CD GLU A 26 5.393 -6.057 -7.366 1.00 0.00 C ATOM 445 OE1 GLU A 26 5.217 -5.310 -8.352 1.00 0.00 O ATOM 446 OE2 GLU A 26 5.205 -7.291 -7.399 1.00 0.00 O ATOM 0 H GLU A 26 6.534 -2.915 -5.400 1.00 0.00 H new ATOM 0 HA GLU A 26 4.356 -3.349 -7.046 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.016 -4.529 -4.319 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.832 -5.197 -5.424 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.709 -4.780 -6.264 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.210 -6.218 -5.395 1.00 0.00 H new ATOM 453 N LEU A 27 3.432 -2.314 -4.035 1.00 0.00 N ATOM 454 CA LEU A 27 2.343 -1.683 -3.298 1.00 0.00 C ATOM 455 C LEU A 27 1.747 -0.525 -4.091 1.00 0.00 C ATOM 456 O LEU A 27 0.555 -0.515 -4.396 1.00 0.00 O ATOM 457 CB LEU A 27 2.841 -1.185 -1.940 1.00 0.00 C ATOM 458 CG LEU A 27 3.562 -2.215 -1.070 1.00 0.00 C ATOM 459 CD1 LEU A 27 4.291 -1.529 0.075 1.00 0.00 C ATOM 460 CD2 LEU A 27 2.578 -3.246 -0.537 1.00 0.00 C ATOM 0 H LEU A 27 4.258 -2.520 -3.472 1.00 0.00 H new ATOM 0 HA LEU A 27 1.564 -2.429 -3.141 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.516 -0.346 -2.109 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.988 -0.801 -1.381 1.00 0.00 H new ATOM 0 HG LEU A 27 4.299 -2.731 -1.686 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.798 -2.277 0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.025 -0.830 -0.327 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.573 -0.987 0.690 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.109 -3.971 0.080 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.817 -2.747 0.063 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.102 -3.760 -1.372 1.00 0.00 H new ATOM 472 N VAL A 28 2.586 0.451 -4.424 1.00 0.00 N ATOM 473 CA VAL A 28 2.144 1.613 -5.185 1.00 0.00 C ATOM 474 C VAL A 28 1.380 1.193 -6.436 1.00 0.00 C ATOM 475 O VAL A 28 0.302 1.713 -6.720 1.00 0.00 O ATOM 476 CB VAL A 28 3.334 2.500 -5.597 1.00 0.00 C ATOM 477 CG1 VAL A 28 2.863 3.655 -6.469 1.00 0.00 C ATOM 478 CG2 VAL A 28 4.066 3.014 -4.367 1.00 0.00 C ATOM 0 H VAL A 28 3.576 0.460 -4.178 1.00 0.00 H new ATOM 0 HA VAL A 28 1.483 2.185 -4.534 1.00 0.00 H new ATOM 0 HB VAL A 28 4.030 1.897 -6.180 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.717 4.271 -6.750 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.387 3.262 -7.368 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.146 4.261 -5.915 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.904 3.639 -4.677 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.382 3.602 -3.755 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.438 2.170 -3.786 1.00 0.00 H new ATOM 488 N GLU A 29 1.947 0.248 -7.180 1.00 0.00 N ATOM 489 CA GLU A 29 1.319 -0.241 -8.401 1.00 0.00 C ATOM 490 C GLU A 29 -0.089 -0.758 -8.119 1.00 0.00 C ATOM 491 O GLU A 29 -1.045 -0.389 -8.801 1.00 0.00 O ATOM 492 CB GLU A 29 2.165 -1.351 -9.027 1.00 0.00 C ATOM 493 CG GLU A 29 1.523 -1.994 -10.244 1.00 0.00 C ATOM 494 CD GLU A 29 2.503 -2.822 -11.053 1.00 0.00 C ATOM 495 OE1 GLU A 29 3.553 -2.275 -11.451 1.00 0.00 O ATOM 496 OE2 GLU A 29 2.220 -4.015 -11.288 1.00 0.00 O ATOM 0 H GLU A 29 2.839 -0.193 -6.958 1.00 0.00 H new ATOM 0 HA GLU A 29 1.249 0.591 -9.101 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.134 -0.941 -9.312 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.353 -2.120 -8.277 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.697 -2.628 -9.922 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.099 -1.217 -10.880 1.00 0.00 H new ATOM 503 N ARG A 30 -0.207 -1.614 -7.110 1.00 0.00 N ATOM 504 CA ARG A 30 -1.497 -2.184 -6.738 1.00 0.00 C ATOM 505 C ARG A 30 -2.553 -1.091 -6.597 1.00 0.00 C ATOM 506 O ARG A 30 -3.568 -1.099 -7.295 1.00 0.00 O ATOM 507 CB ARG A 30 -1.376 -2.963 -5.427 1.00 0.00 C ATOM 508 CG ARG A 30 -2.565 -3.867 -5.144 1.00 0.00 C ATOM 509 CD ARG A 30 -2.292 -4.795 -3.970 1.00 0.00 C ATOM 510 NE ARG A 30 -1.226 -5.750 -4.264 1.00 0.00 N ATOM 511 CZ ARG A 30 -1.347 -6.738 -5.143 1.00 0.00 C ATOM 512 NH1 ARG A 30 -2.480 -6.900 -5.812 1.00 0.00 N ATOM 513 NH2 ARG A 30 -0.332 -7.567 -5.355 1.00 0.00 N ATOM 0 H ARG A 30 0.575 -1.928 -6.535 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.807 -2.866 -7.530 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.469 -3.567 -5.456 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.263 -2.257 -4.604 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.444 -3.258 -4.931 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.794 -4.458 -6.031 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.018 -4.204 -3.096 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.204 -5.336 -3.716 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.341 -5.652 -3.767 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.262 -6.265 -5.652 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.570 -7.660 -6.487 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.541 -7.445 -4.843 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.426 -8.326 -6.030 1.00 0.00 H new ATOM 527 N LEU A 31 -2.308 -0.153 -5.688 1.00 0.00 N ATOM 528 CA LEU A 31 -3.238 0.946 -5.455 1.00 0.00 C ATOM 529 C LEU A 31 -3.608 1.635 -6.764 1.00 0.00 C ATOM 530 O LEU A 31 -4.779 1.915 -7.020 1.00 0.00 O ATOM 531 CB LEU A 31 -2.626 1.961 -4.487 1.00 0.00 C ATOM 532 CG LEU A 31 -2.695 1.598 -3.003 1.00 0.00 C ATOM 533 CD1 LEU A 31 -1.780 2.502 -2.190 1.00 0.00 C ATOM 534 CD2 LEU A 31 -4.127 1.692 -2.497 1.00 0.00 C ATOM 0 H LEU A 31 -1.474 -0.132 -5.101 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.146 0.533 -5.015 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.580 2.106 -4.757 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.128 2.918 -4.630 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.356 0.569 -2.884 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.842 2.229 -1.136 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.753 2.385 -2.535 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.089 3.540 -2.315 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.157 1.430 -1.439 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.494 2.710 -2.630 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.758 1.003 -3.059 1.00 0.00 H new ATOM 546 N GLN A 32 -2.602 1.902 -7.591 1.00 0.00 N ATOM 547 CA GLN A 32 -2.822 2.557 -8.875 1.00 0.00 C ATOM 548 C GLN A 32 -3.864 1.806 -9.697 1.00 0.00 C ATOM 549 O GLN A 32 -4.729 2.415 -10.327 1.00 0.00 O ATOM 550 CB GLN A 32 -1.510 2.649 -9.656 1.00 0.00 C ATOM 551 CG GLN A 32 -0.676 3.870 -9.301 1.00 0.00 C ATOM 552 CD GLN A 32 0.495 4.071 -10.244 1.00 0.00 C ATOM 553 OE1 GLN A 32 1.430 3.270 -10.270 1.00 0.00 O ATOM 554 NE2 GLN A 32 0.448 5.143 -11.025 1.00 0.00 N ATOM 0 H GLN A 32 -1.627 1.675 -7.395 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.193 3.563 -8.682 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.922 1.751 -9.469 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.732 2.669 -10.723 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.310 4.757 -9.321 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.303 3.767 -8.282 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.347 5.780 -10.970 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.207 5.330 -11.681 1.00 0.00 H new ATOM 563 N SER A 33 -3.776 0.480 -9.686 1.00 0.00 N ATOM 564 CA SER A 33 -4.710 -0.354 -10.434 1.00 0.00 C ATOM 565 C SER A 33 -6.129 -0.197 -9.898 1.00 0.00 C ATOM 566 O SER A 33 -7.047 0.161 -10.636 1.00 0.00 O ATOM 567 CB SER A 33 -4.285 -1.823 -10.362 1.00 0.00 C ATOM 568 OG SER A 33 -5.313 -2.674 -10.838 1.00 0.00 O ATOM 0 H SER A 33 -3.068 -0.040 -9.168 1.00 0.00 H new ATOM 0 HA SER A 33 -4.696 -0.029 -11.474 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.381 -1.973 -10.953 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.040 -2.084 -9.333 1.00 0.00 H new ATOM 0 HG SER A 33 -5.017 -3.607 -10.783 1.00 0.00 H new ATOM 574 N TYR A 34 -6.301 -0.467 -8.609 1.00 0.00 N ATOM 575 CA TYR A 34 -7.608 -0.357 -7.972 1.00 0.00 C ATOM 576 C TYR A 34 -8.232 1.009 -8.240 1.00 0.00 C ATOM 577 O TYR A 34 -9.414 1.113 -8.571 1.00 0.00 O ATOM 578 CB TYR A 34 -7.486 -0.589 -6.465 1.00 0.00 C ATOM 579 CG TYR A 34 -8.750 -0.267 -5.699 1.00 0.00 C ATOM 580 CD1 TYR A 34 -9.044 1.038 -5.323 1.00 0.00 C ATOM 581 CD2 TYR A 34 -9.649 -1.267 -5.352 1.00 0.00 C ATOM 582 CE1 TYR A 34 -10.196 1.337 -4.622 1.00 0.00 C ATOM 583 CE2 TYR A 34 -10.805 -0.977 -4.653 1.00 0.00 C ATOM 584 CZ TYR A 34 -11.074 0.326 -4.290 1.00 0.00 C ATOM 585 OH TYR A 34 -12.223 0.619 -3.593 1.00 0.00 O ATOM 0 H TYR A 34 -5.551 -0.764 -7.984 1.00 0.00 H new ATOM 0 HA TYR A 34 -8.257 -1.122 -8.398 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.218 -1.630 -6.287 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.670 0.021 -6.077 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -8.360 1.832 -5.583 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.441 -2.289 -5.633 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -10.408 2.356 -4.335 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -11.494 -1.767 -4.392 1.00 0.00 H new ATOM 0 HH TYR A 34 -12.732 -0.204 -3.440 1.00 0.00 H new ATOM 595 N THR A 35 -7.428 2.058 -8.094 1.00 0.00 N ATOM 596 CA THR A 35 -7.899 3.419 -8.318 1.00 0.00 C ATOM 597 C THR A 35 -8.444 3.586 -9.732 1.00 0.00 C ATOM 598 O THR A 35 -9.489 4.204 -9.935 1.00 0.00 O ATOM 599 CB THR A 35 -6.775 4.447 -8.089 1.00 0.00 C ATOM 600 OG1 THR A 35 -6.261 4.322 -6.758 1.00 0.00 O ATOM 601 CG2 THR A 35 -7.284 5.863 -8.311 1.00 0.00 C ATOM 0 H THR A 35 -6.447 1.991 -7.822 1.00 0.00 H new ATOM 0 HA THR A 35 -8.698 3.599 -7.599 1.00 0.00 H new ATOM 0 HB THR A 35 -5.978 4.248 -8.806 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.714 3.511 -6.693 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.473 6.572 -8.144 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.648 5.963 -9.334 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.097 6.071 -7.615 1.00 0.00 H new ATOM 609 N ARG A 36 -7.730 3.031 -10.706 1.00 0.00 N ATOM 610 CA ARG A 36 -8.143 3.119 -12.101 1.00 0.00 C ATOM 611 C ARG A 36 -9.389 2.276 -12.354 1.00 0.00 C ATOM 612 O ARG A 36 -10.400 2.778 -12.845 1.00 0.00 O ATOM 613 CB ARG A 36 -7.009 2.661 -13.021 1.00 0.00 C ATOM 614 CG ARG A 36 -7.158 3.139 -14.456 1.00 0.00 C ATOM 615 CD ARG A 36 -5.932 2.795 -15.287 1.00 0.00 C ATOM 616 NE ARG A 36 -4.928 3.855 -15.247 1.00 0.00 N ATOM 617 CZ ARG A 36 -4.945 4.915 -16.047 1.00 0.00 C ATOM 618 NH1 ARG A 36 -5.911 5.056 -16.945 1.00 0.00 N ATOM 619 NH2 ARG A 36 -3.996 5.837 -15.949 1.00 0.00 N ATOM 0 H ARG A 36 -6.863 2.516 -10.554 1.00 0.00 H new ATOM 0 HA ARG A 36 -8.380 4.161 -12.318 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.061 3.023 -12.623 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.963 1.572 -13.013 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.042 2.683 -14.903 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.316 4.217 -14.467 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.494 1.867 -14.920 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.232 2.619 -16.320 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.172 3.777 -14.567 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.643 4.350 -17.022 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.922 5.871 -17.558 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.252 5.732 -15.259 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.010 6.651 -16.564 1.00 0.00 H new ATOM 633 N GLN A 37 -9.308 0.993 -12.016 1.00 0.00 N ATOM 634 CA GLN A 37 -10.430 0.081 -12.207 1.00 0.00 C ATOM 635 C GLN A 37 -11.732 0.709 -11.721 1.00 0.00 C ATOM 636 O GLN A 37 -12.656 0.933 -12.503 1.00 0.00 O ATOM 637 CB GLN A 37 -10.177 -1.234 -11.468 1.00 0.00 C ATOM 638 CG GLN A 37 -8.983 -2.012 -12.000 1.00 0.00 C ATOM 639 CD GLN A 37 -8.994 -3.465 -11.568 1.00 0.00 C ATOM 640 OE1 GLN A 37 -9.341 -3.784 -10.431 1.00 0.00 O ATOM 641 NE2 GLN A 37 -8.614 -4.355 -12.477 1.00 0.00 N ATOM 0 H GLN A 37 -8.478 0.562 -11.609 1.00 0.00 H new ATOM 0 HA GLN A 37 -10.523 -0.122 -13.274 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -10.020 -1.022 -10.410 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -11.068 -1.858 -11.539 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.977 -1.961 -13.089 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.063 -1.541 -11.653 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.334 -4.046 -13.408 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.602 -5.348 -12.245 1.00 0.00 H new ATOM 650 N THR A 38 -11.799 0.991 -10.424 1.00 0.00 N ATOM 651 CA THR A 38 -12.988 1.592 -9.833 1.00 0.00 C ATOM 652 C THR A 38 -13.100 3.067 -10.202 1.00 0.00 C ATOM 653 O THR A 38 -14.127 3.512 -10.713 1.00 0.00 O ATOM 654 CB THR A 38 -12.981 1.458 -8.298 1.00 0.00 C ATOM 655 OG1 THR A 38 -11.851 2.146 -7.751 1.00 0.00 O ATOM 656 CG2 THR A 38 -12.941 -0.005 -7.883 1.00 0.00 C ATOM 0 H THR A 38 -11.043 0.813 -9.762 1.00 0.00 H new ATOM 0 HA THR A 38 -13.847 1.054 -10.234 1.00 0.00 H new ATOM 0 HB THR A 38 -13.898 1.904 -7.912 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.026 1.712 -8.053 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.937 -0.075 -6.795 1.00 0.00 H new ATOM 0 HG22 THR A 38 -13.818 -0.519 -8.276 1.00 0.00 H new ATOM 0 HG23 THR A 38 -12.039 -0.471 -8.280 1.00 0.00 H new ATOM 664 N GLY A 39 -12.036 3.820 -9.941 1.00 0.00 N ATOM 665 CA GLY A 39 -12.037 5.238 -10.254 1.00 0.00 C ATOM 666 C GLY A 39 -12.225 6.103 -9.024 1.00 0.00 C ATOM 667 O GLY A 39 -12.746 7.215 -9.113 1.00 0.00 O ATOM 0 H GLY A 39 -11.174 3.474 -9.519 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.097 5.501 -10.739 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.833 5.449 -10.968 1.00 0.00 H new ATOM 671 N ILE A 40 -11.803 5.591 -7.872 1.00 0.00 N ATOM 672 CA ILE A 40 -11.928 6.325 -6.619 1.00 0.00 C ATOM 673 C ILE A 40 -10.572 6.830 -6.140 1.00 0.00 C ATOM 674 O ILE A 40 -9.873 6.148 -5.390 1.00 0.00 O ATOM 675 CB ILE A 40 -12.557 5.452 -5.517 1.00 0.00 C ATOM 676 CG1 ILE A 40 -13.965 5.014 -5.925 1.00 0.00 C ATOM 677 CG2 ILE A 40 -12.594 6.210 -4.198 1.00 0.00 C ATOM 678 CD1 ILE A 40 -14.513 3.882 -5.083 1.00 0.00 C ATOM 0 H ILE A 40 -11.372 4.671 -7.781 1.00 0.00 H new ATOM 0 HA ILE A 40 -12.581 7.176 -6.815 1.00 0.00 H new ATOM 0 HB ILE A 40 -11.943 4.561 -5.385 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -14.638 5.868 -5.853 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -13.952 4.706 -6.970 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -13.041 5.580 -3.429 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.579 6.477 -3.903 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -13.188 7.116 -4.316 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -15.514 3.623 -5.428 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -13.862 3.013 -5.174 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -14.558 4.194 -4.039 1.00 0.00 H new ATOM 690 N VAL A 41 -10.206 8.032 -6.576 1.00 0.00 N ATOM 691 CA VAL A 41 -8.935 8.631 -6.189 1.00 0.00 C ATOM 692 C VAL A 41 -8.744 8.587 -4.677 1.00 0.00 C ATOM 693 O VAL A 41 -9.254 9.441 -3.950 1.00 0.00 O ATOM 694 CB VAL A 41 -8.835 10.092 -6.666 1.00 0.00 C ATOM 695 CG1 VAL A 41 -7.526 10.715 -6.206 1.00 0.00 C ATOM 696 CG2 VAL A 41 -8.969 10.169 -8.179 1.00 0.00 C ATOM 0 H VAL A 41 -10.772 8.609 -7.197 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.150 8.046 -6.668 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.655 10.658 -6.223 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.473 11.747 -6.552 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.476 10.694 -5.117 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.690 10.151 -6.618 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.896 11.209 -8.498 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.172 9.589 -8.645 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -9.935 9.764 -8.480 1.00 0.00 H new ATOM 706 N LEU A 42 -8.005 7.587 -4.209 1.00 0.00 N ATOM 707 CA LEU A 42 -7.745 7.431 -2.782 1.00 0.00 C ATOM 708 C LEU A 42 -6.991 8.636 -2.231 1.00 0.00 C ATOM 709 O LEU A 42 -6.142 9.213 -2.910 1.00 0.00 O ATOM 710 CB LEU A 42 -6.944 6.153 -2.526 1.00 0.00 C ATOM 711 CG LEU A 42 -7.667 4.837 -2.820 1.00 0.00 C ATOM 712 CD1 LEU A 42 -6.672 3.691 -2.916 1.00 0.00 C ATOM 713 CD2 LEU A 42 -8.711 4.552 -1.751 1.00 0.00 C ATOM 0 H LEU A 42 -7.575 6.872 -4.797 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.704 7.360 -2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.037 6.189 -3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.631 6.147 -1.482 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.175 4.930 -3.780 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.205 2.763 -3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.963 3.891 -3.719 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.135 3.596 -1.972 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.215 3.612 -1.976 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.225 4.479 -0.778 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.442 5.360 -1.732 1.00 0.00 H new ATOM 725 N ASN A 43 -7.304 9.009 -0.994 1.00 0.00 N ATOM 726 CA ASN A 43 -6.654 10.146 -0.351 1.00 0.00 C ATOM 727 C ASN A 43 -5.609 9.676 0.656 1.00 0.00 C ATOM 728 O ASN A 43 -5.725 8.590 1.225 1.00 0.00 O ATOM 729 CB ASN A 43 -7.693 11.025 0.348 1.00 0.00 C ATOM 730 CG ASN A 43 -8.671 11.651 -0.628 1.00 0.00 C ATOM 731 OD1 ASN A 43 -8.308 12.529 -1.411 1.00 0.00 O ATOM 732 ND2 ASN A 43 -9.919 11.200 -0.585 1.00 0.00 N ATOM 0 H ASN A 43 -8.003 8.541 -0.417 1.00 0.00 H new ATOM 0 HA ASN A 43 -6.153 10.731 -1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -8.242 10.426 1.075 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.184 11.813 0.904 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -10.622 11.583 -1.218 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -10.175 10.471 0.081 1.00 0.00 H new ATOM 739 N ARG A 44 -4.591 10.501 0.873 1.00 0.00 N ATOM 740 CA ARG A 44 -3.525 10.170 1.811 1.00 0.00 C ATOM 741 C ARG A 44 -4.024 10.248 3.251 1.00 0.00 C ATOM 742 O ARG A 44 -4.831 11.107 3.608 1.00 0.00 O ATOM 743 CB ARG A 44 -2.337 11.115 1.620 1.00 0.00 C ATOM 744 CG ARG A 44 -1.284 10.998 2.710 1.00 0.00 C ATOM 745 CD ARG A 44 -0.477 12.280 2.844 1.00 0.00 C ATOM 746 NE ARG A 44 0.762 12.071 3.590 1.00 0.00 N ATOM 747 CZ ARG A 44 1.505 13.060 4.072 1.00 0.00 C ATOM 748 NH1 ARG A 44 1.138 14.321 3.887 1.00 0.00 N ATOM 749 NH2 ARG A 44 2.619 12.790 4.740 1.00 0.00 N ATOM 0 H ARG A 44 -4.481 11.404 0.412 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.204 9.148 1.611 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.873 10.911 0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.702 12.142 1.588 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.766 10.769 3.660 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -0.615 10.168 2.484 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.242 12.666 1.852 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.079 13.037 3.346 1.00 0.00 H new ATOM 0 HE ARG A 44 1.073 11.113 3.749 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.283 14.533 3.373 1.00 0.00 H new ATOM 0 HH12 ARG A 44 1.711 15.079 4.259 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.905 11.822 4.884 1.00 0.00 H new ATOM 0 HH22 ARG A 44 3.189 13.551 5.110 1.00 0.00 H new