USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=9 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 180:sc= 0.248 USER MOD Set 1.2: A 35 THR OG1 : rot 74:sc= 0.372 USER MOD Single : A 1 TYR N :NH3+ 149:sc= 0.201 (180deg=-0.0484) USER MOD Single : A 7 GLN : amide:sc= -0.0142 K(o=-0.014,f=-0.7) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.547 F(o=-2,f=-0.55) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.463 K(o=-0.46,f=-1.9) USER MOD Single : A 32 GLN : amide:sc= -0.41 X(o=-0.41,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 :FLIP amide:sc= -0.0056 F(o=-0.87,f=-0.0056) USER MOD Single : A 38 THR OG1 : rot -66:sc= 0.951 USER MOD Single : A 43 ASN :FLIP amide:sc= -0.226 F(o=-0.8,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 1 0.493 7.912 -5.772 1.00 0.00 N ATOM 67 CA TYR A 1 0.756 7.218 -4.517 1.00 0.00 C ATOM 68 C TYR A 1 2.249 6.955 -4.342 1.00 0.00 C ATOM 69 O TYR A 1 2.653 5.885 -3.888 1.00 0.00 O ATOM 70 CB TYR A 1 -0.015 5.897 -4.469 1.00 0.00 C ATOM 71 CG TYR A 1 -1.514 6.068 -4.563 1.00 0.00 C ATOM 72 CD1 TYR A 1 -2.214 6.783 -3.599 1.00 0.00 C ATOM 73 CD2 TYR A 1 -2.232 5.515 -5.616 1.00 0.00 C ATOM 74 CE1 TYR A 1 -3.584 6.941 -3.680 1.00 0.00 C ATOM 75 CE2 TYR A 1 -3.602 5.669 -5.707 1.00 0.00 C ATOM 76 CZ TYR A 1 -4.273 6.382 -4.736 1.00 0.00 C ATOM 77 OH TYR A 1 -5.638 6.538 -4.821 1.00 0.00 O ATOM 0 H1 TYR A 1 -0.443 7.635 -6.132 1.00 0.00 H new ATOM 0 H2 TYR A 1 0.512 8.939 -5.611 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.222 7.657 -6.469 1.00 0.00 H new ATOM 0 HA TYR A 1 0.420 7.857 -3.701 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.322 5.259 -5.287 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.226 5.379 -3.541 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -1.677 7.223 -2.771 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.710 4.955 -6.377 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.112 7.499 -2.921 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -4.144 5.234 -6.534 1.00 0.00 H new ATOM 0 HH TYR A 1 -5.970 6.085 -5.624 1.00 0.00 H new ATOM 87 N GLY A 2 3.063 7.940 -4.707 1.00 0.00 N ATOM 88 CA GLY A 2 4.502 7.797 -4.583 1.00 0.00 C ATOM 89 C GLY A 2 5.024 8.312 -3.256 1.00 0.00 C ATOM 90 O GLY A 2 5.831 7.653 -2.601 1.00 0.00 O ATOM 0 H GLY A 2 2.752 8.834 -5.086 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.770 6.746 -4.692 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.989 8.336 -5.395 1.00 0.00 H new ATOM 94 N ALA A 3 4.563 9.494 -2.859 1.00 0.00 N ATOM 95 CA ALA A 3 4.988 10.096 -1.601 1.00 0.00 C ATOM 96 C ALA A 3 4.582 9.230 -0.413 1.00 0.00 C ATOM 97 O ALA A 3 5.252 9.223 0.619 1.00 0.00 O ATOM 98 CB ALA A 3 4.404 11.494 -1.462 1.00 0.00 C ATOM 0 H ALA A 3 3.896 10.053 -3.390 1.00 0.00 H new ATOM 0 HA ALA A 3 6.076 10.167 -1.610 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.729 11.932 -0.518 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.748 12.116 -2.288 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.316 11.437 -1.480 1.00 0.00 H new ATOM 104 N TRP A 4 3.481 8.504 -0.565 1.00 0.00 N ATOM 105 CA TRP A 4 2.985 7.635 0.496 1.00 0.00 C ATOM 106 C TRP A 4 4.101 6.750 1.041 1.00 0.00 C ATOM 107 O TRP A 4 5.030 6.391 0.317 1.00 0.00 O ATOM 108 CB TRP A 4 1.836 6.768 -0.021 1.00 0.00 C ATOM 109 CG TRP A 4 0.553 7.524 -0.195 1.00 0.00 C ATOM 110 CD1 TRP A 4 0.416 8.834 -0.555 1.00 0.00 C ATOM 111 CD2 TRP A 4 -0.773 7.015 -0.013 1.00 0.00 C ATOM 112 NE1 TRP A 4 -0.915 9.170 -0.609 1.00 0.00 N ATOM 113 CE2 TRP A 4 -1.665 8.072 -0.282 1.00 0.00 C ATOM 114 CE3 TRP A 4 -1.293 5.769 0.347 1.00 0.00 C ATOM 115 CZ2 TRP A 4 -3.046 7.918 -0.199 1.00 0.00 C ATOM 116 CZ3 TRP A 4 -2.664 5.619 0.430 1.00 0.00 C ATOM 117 CH2 TRP A 4 -3.528 6.688 0.157 1.00 0.00 C ATOM 0 H TRP A 4 2.914 8.500 -1.413 1.00 0.00 H new ATOM 0 HA TRP A 4 2.618 8.266 1.306 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.123 6.329 -0.976 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.672 5.943 0.672 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.234 9.507 -0.766 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.285 10.089 -0.853 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -0.635 4.938 0.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.714 8.741 -0.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.077 4.661 0.710 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.595 6.538 0.229 1.00 0.00 H new ATOM 128 N ALA A 5 4.003 6.401 2.319 1.00 0.00 N ATOM 129 CA ALA A 5 5.004 5.556 2.959 1.00 0.00 C ATOM 130 C ALA A 5 4.506 4.121 3.092 1.00 0.00 C ATOM 131 O ALA A 5 3.309 3.881 3.248 1.00 0.00 O ATOM 132 CB ALA A 5 5.373 6.117 4.324 1.00 0.00 C ATOM 0 H ALA A 5 3.241 6.690 2.932 1.00 0.00 H new ATOM 0 HA ALA A 5 5.894 5.548 2.329 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.121 5.476 4.791 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.778 7.122 4.207 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.484 6.155 4.954 1.00 0.00 H new ATOM 138 N ALA A 6 5.432 3.170 3.027 1.00 0.00 N ATOM 139 CA ALA A 6 5.087 1.758 3.142 1.00 0.00 C ATOM 140 C ALA A 6 3.933 1.553 4.117 1.00 0.00 C ATOM 141 O ALA A 6 2.985 0.825 3.824 1.00 0.00 O ATOM 142 CB ALA A 6 6.301 0.952 3.580 1.00 0.00 C ATOM 0 H ALA A 6 6.427 3.352 2.895 1.00 0.00 H new ATOM 0 HA ALA A 6 4.766 1.406 2.161 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.029 -0.100 3.662 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.097 1.065 2.844 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.648 1.313 4.548 1.00 0.00 H new ATOM 148 N GLN A 7 4.021 2.197 5.276 1.00 0.00 N ATOM 149 CA GLN A 7 2.984 2.082 6.294 1.00 0.00 C ATOM 150 C GLN A 7 1.619 2.453 5.724 1.00 0.00 C ATOM 151 O GLN A 7 0.696 1.638 5.719 1.00 0.00 O ATOM 152 CB GLN A 7 3.311 2.979 7.489 1.00 0.00 C ATOM 153 CG GLN A 7 2.170 3.105 8.485 1.00 0.00 C ATOM 154 CD GLN A 7 2.656 3.334 9.903 1.00 0.00 C ATOM 155 OE1 GLN A 7 3.784 3.777 10.121 1.00 0.00 O ATOM 156 NE2 GLN A 7 1.805 3.032 10.877 1.00 0.00 N ATOM 0 H GLN A 7 4.800 2.804 5.533 1.00 0.00 H new ATOM 0 HA GLN A 7 2.950 1.044 6.626 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.187 2.582 8.001 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.576 3.972 7.126 1.00 0.00 H new ATOM 0 HG2 GLN A 7 1.524 3.931 8.189 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.564 2.199 8.454 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.880 2.667 10.651 1.00 0.00 H new ATOM 0 HE22 GLN A 7 2.077 3.165 11.851 1.00 0.00 H new ATOM 165 N GLU A 8 1.498 3.687 5.245 1.00 0.00 N ATOM 166 CA GLU A 8 0.244 4.164 4.674 1.00 0.00 C ATOM 167 C GLU A 8 -0.313 3.161 3.668 1.00 0.00 C ATOM 168 O GLU A 8 -1.417 2.641 3.838 1.00 0.00 O ATOM 169 CB GLU A 8 0.450 5.521 3.996 1.00 0.00 C ATOM 170 CG GLU A 8 0.776 6.643 4.968 1.00 0.00 C ATOM 171 CD GLU A 8 -0.150 6.662 6.169 1.00 0.00 C ATOM 172 OE1 GLU A 8 -1.336 7.013 5.997 1.00 0.00 O ATOM 173 OE2 GLU A 8 0.311 6.326 7.280 1.00 0.00 O ATOM 0 H GLU A 8 2.252 4.374 5.241 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.475 4.276 5.486 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.257 5.436 3.269 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.452 5.782 3.442 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.806 6.535 5.309 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.711 7.599 4.449 1.00 0.00 H new ATOM 180 N LEU A 9 0.458 2.894 2.619 1.00 0.00 N ATOM 181 CA LEU A 9 0.043 1.953 1.585 1.00 0.00 C ATOM 182 C LEU A 9 -0.462 0.652 2.202 1.00 0.00 C ATOM 183 O LEU A 9 -1.597 0.241 1.961 1.00 0.00 O ATOM 184 CB LEU A 9 1.207 1.662 0.636 1.00 0.00 C ATOM 185 CG LEU A 9 1.873 2.881 -0.003 1.00 0.00 C ATOM 186 CD1 LEU A 9 3.215 2.500 -0.609 1.00 0.00 C ATOM 187 CD2 LEU A 9 0.964 3.494 -1.058 1.00 0.00 C ATOM 0 H LEU A 9 1.373 3.316 2.463 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.773 2.407 1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.966 1.104 1.185 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.846 1.011 -0.160 1.00 0.00 H new ATOM 0 HG LEU A 9 2.047 3.625 0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.674 3.380 -1.059 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.868 2.109 0.171 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.066 1.738 -1.374 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.454 4.360 -1.502 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.758 2.757 -1.834 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.027 3.805 -0.595 1.00 0.00 H new ATOM 199 N GLN A 10 0.387 0.013 2.999 1.00 0.00 N ATOM 200 CA GLN A 10 0.025 -1.240 3.651 1.00 0.00 C ATOM 201 C GLN A 10 -1.352 -1.139 4.298 1.00 0.00 C ATOM 202 O GLN A 10 -2.264 -1.894 3.960 1.00 0.00 O ATOM 203 CB GLN A 10 1.070 -1.611 4.705 1.00 0.00 C ATOM 204 CG GLN A 10 2.331 -2.228 4.121 1.00 0.00 C ATOM 205 CD GLN A 10 3.127 -3.010 5.147 1.00 0.00 C ATOM 206 OE1 GLN A 10 3.069 -4.334 5.058 1.00 0.00 O flip ATOM 207 NE2 GLN A 10 3.787 -2.431 6.010 1.00 0.00 N flip ATOM 0 H GLN A 10 1.330 0.341 3.209 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.007 -2.020 2.890 1.00 0.00 H new ATOM 0 HB2 GLN A 10 1.340 -0.717 5.267 1.00 0.00 H new ATOM 0 HB3 GLN A 10 0.627 -2.311 5.413 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.060 -2.888 3.297 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.958 -1.439 3.705 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.803 -1.412 6.041 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.318 -2.971 6.694 1.00 0.00 H new ATOM 216 N ALA A 11 -1.496 -0.203 5.230 1.00 0.00 N ATOM 217 CA ALA A 11 -2.763 -0.002 5.922 1.00 0.00 C ATOM 218 C ALA A 11 -3.936 -0.067 4.950 1.00 0.00 C ATOM 219 O ALA A 11 -4.761 -0.979 5.017 1.00 0.00 O ATOM 220 CB ALA A 11 -2.757 1.330 6.657 1.00 0.00 C ATOM 0 H ALA A 11 -0.751 0.428 5.523 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.883 -0.805 6.649 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.709 1.467 7.169 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.948 1.339 7.387 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.610 2.139 5.942 1.00 0.00 H new ATOM 226 N LYS A 12 -4.006 0.905 4.048 1.00 0.00 N ATOM 227 CA LYS A 12 -5.078 0.959 3.061 1.00 0.00 C ATOM 228 C LYS A 12 -5.318 -0.415 2.444 1.00 0.00 C ATOM 229 O LYS A 12 -6.394 -0.996 2.594 1.00 0.00 O ATOM 230 CB LYS A 12 -4.739 1.970 1.964 1.00 0.00 C ATOM 231 CG LYS A 12 -5.213 3.381 2.270 1.00 0.00 C ATOM 232 CD LYS A 12 -6.729 3.472 2.270 1.00 0.00 C ATOM 233 CE LYS A 12 -7.202 4.906 2.452 1.00 0.00 C ATOM 234 NZ LYS A 12 -8.687 5.000 2.492 1.00 0.00 N ATOM 0 H LYS A 12 -3.332 1.668 3.980 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.990 1.275 3.568 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.659 1.983 1.814 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.187 1.640 1.027 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.829 3.692 3.241 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.806 4.071 1.531 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.118 3.076 1.332 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.132 2.851 3.070 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.788 5.310 3.376 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.821 5.520 1.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.969 5.993 2.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.082 4.638 1.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.049 4.435 3.286 1.00 0.00 H new ATOM 248 N LEU A 13 -4.310 -0.931 1.749 1.00 0.00 N ATOM 249 CA LEU A 13 -4.411 -2.239 1.110 1.00 0.00 C ATOM 250 C LEU A 13 -5.104 -3.241 2.027 1.00 0.00 C ATOM 251 O LEU A 13 -6.003 -3.966 1.603 1.00 0.00 O ATOM 252 CB LEU A 13 -3.020 -2.752 0.733 1.00 0.00 C ATOM 253 CG LEU A 13 -2.261 -1.930 -0.310 1.00 0.00 C ATOM 254 CD1 LEU A 13 -0.939 -2.597 -0.656 1.00 0.00 C ATOM 255 CD2 LEU A 13 -3.108 -1.740 -1.559 1.00 0.00 C ATOM 0 H LEU A 13 -3.413 -0.464 1.614 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.009 -2.129 0.205 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.415 -2.801 1.638 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.119 -3.772 0.361 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.049 -0.948 0.113 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.413 -1.998 -1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.327 -2.680 0.242 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.128 -3.592 -1.059 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.552 -1.153 -2.290 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.352 -2.713 -1.985 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.028 -1.217 -1.298 1.00 0.00 H new ATOM 267 N ALA A 14 -4.681 -3.274 3.286 1.00 0.00 N ATOM 268 CA ALA A 14 -5.264 -4.184 4.265 1.00 0.00 C ATOM 269 C ALA A 14 -6.692 -3.776 4.611 1.00 0.00 C ATOM 270 O ALA A 14 -7.540 -4.625 4.885 1.00 0.00 O ATOM 271 CB ALA A 14 -4.406 -4.229 5.521 1.00 0.00 C ATOM 0 H ALA A 14 -3.936 -2.681 3.653 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.295 -5.181 3.825 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.853 -4.912 6.243 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.405 -4.576 5.265 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.344 -3.231 5.956 1.00 0.00 H new ATOM 277 N GLU A 15 -6.950 -2.472 4.598 1.00 0.00 N ATOM 278 CA GLU A 15 -8.275 -1.953 4.913 1.00 0.00 C ATOM 279 C GLU A 15 -9.279 -2.328 3.826 1.00 0.00 C ATOM 280 O GLU A 15 -10.412 -2.712 4.119 1.00 0.00 O ATOM 281 CB GLU A 15 -8.227 -0.432 5.074 1.00 0.00 C ATOM 282 CG GLU A 15 -7.786 0.020 6.456 1.00 0.00 C ATOM 283 CD GLU A 15 -8.704 -0.481 7.554 1.00 0.00 C ATOM 284 OE1 GLU A 15 -9.702 0.208 7.852 1.00 0.00 O ATOM 285 OE2 GLU A 15 -8.425 -1.561 8.115 1.00 0.00 O ATOM 0 H GLU A 15 -6.259 -1.756 4.373 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.598 -2.401 5.853 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.546 -0.018 4.331 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.215 -0.022 4.865 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.773 -0.335 6.644 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.752 1.109 6.484 1.00 0.00 H new ATOM 292 N ILE A 16 -8.855 -2.214 2.572 1.00 0.00 N ATOM 293 CA ILE A 16 -9.715 -2.542 1.442 1.00 0.00 C ATOM 294 C ILE A 16 -9.935 -4.047 1.337 1.00 0.00 C ATOM 295 O ILE A 16 -10.787 -4.509 0.580 1.00 0.00 O ATOM 296 CB ILE A 16 -9.124 -2.027 0.116 1.00 0.00 C ATOM 297 CG1 ILE A 16 -7.698 -2.551 -0.069 1.00 0.00 C ATOM 298 CG2 ILE A 16 -9.144 -0.506 0.083 1.00 0.00 C ATOM 299 CD1 ILE A 16 -7.138 -2.302 -1.452 1.00 0.00 C ATOM 0 H ILE A 16 -7.921 -1.897 2.313 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.671 -2.049 1.620 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.736 -2.397 -0.706 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.048 -2.080 0.668 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.684 -3.622 0.133 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.723 -0.157 -0.860 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.171 -0.154 0.175 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.552 -0.116 0.911 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.125 -2.699 -1.511 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.766 -2.797 -2.193 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.119 -1.230 -1.650 1.00 0.00 H new ATOM 311 N GLY A 17 -9.160 -4.808 2.105 1.00 0.00 N ATOM 312 CA GLY A 17 -9.287 -6.254 2.085 1.00 0.00 C ATOM 313 C GLY A 17 -8.407 -6.898 1.033 1.00 0.00 C ATOM 314 O GLY A 17 -8.745 -7.950 0.491 1.00 0.00 O ATOM 0 H GLY A 17 -8.447 -4.449 2.740 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.027 -6.652 3.066 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -10.327 -6.522 1.898 1.00 0.00 H new ATOM 318 N ALA A 18 -7.275 -6.265 0.742 1.00 0.00 N ATOM 319 CA ALA A 18 -6.343 -6.784 -0.252 1.00 0.00 C ATOM 320 C ALA A 18 -5.020 -7.185 0.391 1.00 0.00 C ATOM 321 O ALA A 18 -4.644 -6.690 1.454 1.00 0.00 O ATOM 322 CB ALA A 18 -6.109 -5.752 -1.345 1.00 0.00 C ATOM 0 H ALA A 18 -6.981 -5.392 1.180 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.785 -7.675 -0.697 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.411 -6.153 -2.080 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.055 -5.518 -1.833 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.693 -4.845 -0.906 1.00 0.00 H new ATOM 328 N PRO A 19 -4.296 -8.103 -0.265 1.00 0.00 N ATOM 329 CA PRO A 19 -3.004 -8.591 0.226 1.00 0.00 C ATOM 330 C PRO A 19 -1.913 -7.528 0.141 1.00 0.00 C ATOM 331 O PRO A 19 -1.766 -6.857 -0.880 1.00 0.00 O ATOM 332 CB PRO A 19 -2.686 -9.759 -0.712 1.00 0.00 C ATOM 333 CG PRO A 19 -3.432 -9.453 -1.964 1.00 0.00 C ATOM 334 CD PRO A 19 -4.683 -8.736 -1.537 1.00 0.00 C ATOM 0 HA PRO A 19 -3.047 -8.871 1.278 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.615 -9.837 -0.898 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -3.005 -10.709 -0.283 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.835 -8.832 -2.632 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.672 -10.366 -2.508 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.994 -7.997 -2.275 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.517 -9.426 -1.405 1.00 0.00 H new ATOM 342 N ILE A 20 -1.152 -7.382 1.220 1.00 0.00 N ATOM 343 CA ILE A 20 -0.074 -6.402 1.266 1.00 0.00 C ATOM 344 C ILE A 20 1.232 -6.997 0.751 1.00 0.00 C ATOM 345 O ILE A 20 2.291 -6.800 1.346 1.00 0.00 O ATOM 346 CB ILE A 20 0.145 -5.872 2.696 1.00 0.00 C ATOM 347 CG1 ILE A 20 0.213 -7.034 3.689 1.00 0.00 C ATOM 348 CG2 ILE A 20 -0.967 -4.906 3.078 1.00 0.00 C ATOM 349 CD1 ILE A 20 0.695 -6.627 5.063 1.00 0.00 C ATOM 0 H ILE A 20 -1.262 -7.929 2.074 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.372 -5.574 0.622 1.00 0.00 H new ATOM 0 HB ILE A 20 1.093 -5.336 2.728 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.776 -7.483 3.778 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.877 -7.802 3.292 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.799 -4.540 4.091 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.973 -4.065 2.384 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.927 -5.420 3.033 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.718 -7.501 5.714 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.697 -6.205 4.987 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.018 -5.882 5.480 1.00 0.00 H new ATOM 361 N GLN A 21 1.148 -7.723 -0.359 1.00 0.00 N ATOM 362 CA GLN A 21 2.325 -8.345 -0.955 1.00 0.00 C ATOM 363 C GLN A 21 2.955 -7.430 -1.999 1.00 0.00 C ATOM 364 O GLN A 21 2.268 -6.635 -2.639 1.00 0.00 O ATOM 365 CB GLN A 21 1.951 -9.684 -1.592 1.00 0.00 C ATOM 366 CG GLN A 21 1.020 -9.551 -2.786 1.00 0.00 C ATOM 367 CD GLN A 21 0.744 -10.880 -3.462 1.00 0.00 C ATOM 368 OE1 GLN A 21 -0.340 -11.447 -3.321 1.00 0.00 O ATOM 369 NE2 GLN A 21 1.725 -11.384 -4.201 1.00 0.00 N ATOM 0 H GLN A 21 0.278 -7.895 -0.864 1.00 0.00 H new ATOM 0 HA GLN A 21 3.054 -8.518 -0.163 1.00 0.00 H new ATOM 0 HB2 GLN A 21 2.861 -10.194 -1.907 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.476 -10.314 -0.840 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.078 -9.111 -2.460 1.00 0.00 H new ATOM 0 HG3 GLN A 21 1.459 -8.864 -3.509 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.607 -10.880 -4.290 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.597 -12.275 -4.680 1.00 0.00 H new ATOM 378 N GLY A 22 4.269 -7.546 -2.165 1.00 0.00 N ATOM 379 CA GLY A 22 4.971 -6.723 -3.132 1.00 0.00 C ATOM 380 C GLY A 22 5.768 -5.611 -2.478 1.00 0.00 C ATOM 381 O GLY A 22 5.304 -4.982 -1.529 1.00 0.00 O ATOM 0 H GLY A 22 4.860 -8.196 -1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.642 -7.350 -3.719 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.251 -6.290 -3.826 1.00 0.00 H new ATOM 385 N ASN A 23 6.972 -5.371 -2.987 1.00 0.00 N ATOM 386 CA ASN A 23 7.837 -4.329 -2.444 1.00 0.00 C ATOM 387 C ASN A 23 7.192 -2.955 -2.593 1.00 0.00 C ATOM 388 O ASN A 23 6.098 -2.827 -3.144 1.00 0.00 O ATOM 389 CB ASN A 23 9.195 -4.347 -3.149 1.00 0.00 C ATOM 390 CG ASN A 23 9.741 -5.751 -3.318 1.00 0.00 C ATOM 391 OD1 ASN A 23 9.296 -6.686 -2.651 1.00 0.00 O ATOM 392 ND2 ASN A 23 10.710 -5.906 -4.212 1.00 0.00 N ATOM 0 H ASN A 23 7.371 -5.883 -3.774 1.00 0.00 H new ATOM 0 HA ASN A 23 7.983 -4.529 -1.382 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.099 -3.877 -4.128 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.906 -3.750 -2.577 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.117 -6.828 -4.369 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.048 -5.103 -4.742 1.00 0.00 H new ATOM 399 N ARG A 24 7.877 -1.929 -2.098 1.00 0.00 N ATOM 400 CA ARG A 24 7.371 -0.564 -2.175 1.00 0.00 C ATOM 401 C ARG A 24 6.764 -0.286 -3.547 1.00 0.00 C ATOM 402 O ARG A 24 5.601 0.101 -3.654 1.00 0.00 O ATOM 403 CB ARG A 24 8.493 0.436 -1.890 1.00 0.00 C ATOM 404 CG ARG A 24 8.031 1.883 -1.878 1.00 0.00 C ATOM 405 CD ARG A 24 9.209 2.844 -1.826 1.00 0.00 C ATOM 406 NE ARG A 24 10.129 2.642 -2.942 1.00 0.00 N ATOM 407 CZ ARG A 24 11.404 3.013 -2.920 1.00 0.00 C ATOM 408 NH1 ARG A 24 11.908 3.600 -1.843 1.00 0.00 N ATOM 409 NH2 ARG A 24 12.178 2.795 -3.975 1.00 0.00 N ATOM 0 H ARG A 24 8.784 -2.017 -1.639 1.00 0.00 H new ATOM 0 HA ARG A 24 6.592 -0.449 -1.422 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.943 0.199 -0.926 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.273 0.319 -2.643 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.436 2.083 -2.769 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.384 2.052 -1.017 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.841 3.870 -1.841 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.744 2.711 -0.886 1.00 0.00 H new ATOM 0 HE ARG A 24 9.773 2.191 -3.785 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.316 3.767 -1.029 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.888 3.884 -1.828 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.794 2.342 -4.804 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.157 3.080 -3.957 1.00 0.00 H new ATOM 423 N GLU A 25 7.560 -0.485 -4.593 1.00 0.00 N ATOM 424 CA GLU A 25 7.101 -0.254 -5.957 1.00 0.00 C ATOM 425 C GLU A 25 5.818 -1.031 -6.238 1.00 0.00 C ATOM 426 O GLU A 25 4.865 -0.492 -6.800 1.00 0.00 O ATOM 427 CB GLU A 25 8.184 -0.658 -6.959 1.00 0.00 C ATOM 428 CG GLU A 25 8.625 -2.106 -6.828 1.00 0.00 C ATOM 429 CD GLU A 25 9.713 -2.476 -7.818 1.00 0.00 C ATOM 430 OE1 GLU A 25 10.863 -2.027 -7.630 1.00 0.00 O ATOM 431 OE2 GLU A 25 9.414 -3.215 -8.779 1.00 0.00 O ATOM 0 H GLU A 25 8.526 -0.806 -4.521 1.00 0.00 H new ATOM 0 HA GLU A 25 6.893 0.810 -6.067 1.00 0.00 H new ATOM 0 HB2 GLU A 25 7.813 -0.490 -7.970 1.00 0.00 H new ATOM 0 HB3 GLU A 25 9.050 -0.010 -6.826 1.00 0.00 H new ATOM 0 HG2 GLU A 25 8.986 -2.282 -5.815 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.765 -2.759 -6.978 1.00 0.00 H new ATOM 438 N GLU A 26 5.803 -2.300 -5.843 1.00 0.00 N ATOM 439 CA GLU A 26 4.638 -3.152 -6.054 1.00 0.00 C ATOM 440 C GLU A 26 3.404 -2.563 -5.377 1.00 0.00 C ATOM 441 O GLU A 26 2.371 -2.355 -6.016 1.00 0.00 O ATOM 442 CB GLU A 26 4.904 -4.560 -5.518 1.00 0.00 C ATOM 443 CG GLU A 26 5.843 -5.376 -6.390 1.00 0.00 C ATOM 444 CD GLU A 26 5.116 -6.110 -7.501 1.00 0.00 C ATOM 445 OE1 GLU A 26 3.996 -6.603 -7.254 1.00 0.00 O ATOM 446 OE2 GLU A 26 5.668 -6.189 -8.619 1.00 0.00 O ATOM 0 H GLU A 26 6.584 -2.761 -5.375 1.00 0.00 H new ATOM 0 HA GLU A 26 4.451 -3.209 -7.126 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.326 -4.484 -4.516 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.956 -5.089 -5.425 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.594 -4.717 -6.826 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.374 -6.098 -5.769 1.00 0.00 H new ATOM 453 N LEU A 27 3.518 -2.296 -4.081 1.00 0.00 N ATOM 454 CA LEU A 27 2.412 -1.731 -3.316 1.00 0.00 C ATOM 455 C LEU A 27 1.786 -0.552 -4.054 1.00 0.00 C ATOM 456 O LEU A 27 0.572 -0.507 -4.257 1.00 0.00 O ATOM 457 CB LEU A 27 2.897 -1.284 -1.936 1.00 0.00 C ATOM 458 CG LEU A 27 3.540 -2.366 -1.067 1.00 0.00 C ATOM 459 CD1 LEU A 27 4.182 -1.749 0.166 1.00 0.00 C ATOM 460 CD2 LEU A 27 2.509 -3.411 -0.667 1.00 0.00 C ATOM 0 H LEU A 27 4.365 -2.462 -3.538 1.00 0.00 H new ATOM 0 HA LEU A 27 1.653 -2.504 -3.195 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.618 -0.478 -2.070 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.049 -0.866 -1.393 1.00 0.00 H new ATOM 0 HG LEU A 27 4.319 -2.857 -1.650 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.634 -2.534 0.772 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.950 -1.039 -0.140 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.422 -1.231 0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.984 -4.173 -0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.708 -2.934 -0.103 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.096 -3.876 -1.562 1.00 0.00 H new ATOM 472 N VAL A 28 2.622 0.400 -4.455 1.00 0.00 N ATOM 473 CA VAL A 28 2.150 1.578 -5.174 1.00 0.00 C ATOM 474 C VAL A 28 1.382 1.184 -6.430 1.00 0.00 C ATOM 475 O VAL A 28 0.271 1.658 -6.663 1.00 0.00 O ATOM 476 CB VAL A 28 3.320 2.500 -5.568 1.00 0.00 C ATOM 477 CG1 VAL A 28 2.811 3.706 -6.342 1.00 0.00 C ATOM 478 CG2 VAL A 28 4.093 2.937 -4.333 1.00 0.00 C ATOM 0 H VAL A 28 3.629 0.379 -4.294 1.00 0.00 H new ATOM 0 HA VAL A 28 1.484 2.116 -4.499 1.00 0.00 H new ATOM 0 HB VAL A 28 3.998 1.942 -6.214 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.651 4.346 -6.612 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.305 3.370 -7.247 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.112 4.267 -5.722 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.916 3.588 -4.630 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.428 3.478 -3.660 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.490 2.059 -3.823 1.00 0.00 H new ATOM 488 N GLU A 29 1.983 0.314 -7.236 1.00 0.00 N ATOM 489 CA GLU A 29 1.354 -0.143 -8.470 1.00 0.00 C ATOM 490 C GLU A 29 -0.002 -0.782 -8.185 1.00 0.00 C ATOM 491 O GLU A 29 -0.966 -0.573 -8.922 1.00 0.00 O ATOM 492 CB GLU A 29 2.261 -1.144 -9.190 1.00 0.00 C ATOM 493 CG GLU A 29 1.960 -1.279 -10.673 1.00 0.00 C ATOM 494 CD GLU A 29 2.157 0.020 -11.429 1.00 0.00 C ATOM 495 OE1 GLU A 29 3.310 0.321 -11.802 1.00 0.00 O ATOM 496 OE2 GLU A 29 1.157 0.735 -11.649 1.00 0.00 O ATOM 0 H GLU A 29 2.903 -0.088 -7.057 1.00 0.00 H new ATOM 0 HA GLU A 29 1.200 0.724 -9.112 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.299 -0.836 -9.065 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.159 -2.120 -8.716 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.604 -2.046 -11.102 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.932 -1.618 -10.802 1.00 0.00 H new ATOM 503 N ARG A 30 -0.068 -1.563 -7.111 1.00 0.00 N ATOM 504 CA ARG A 30 -1.305 -2.234 -6.730 1.00 0.00 C ATOM 505 C ARG A 30 -2.441 -1.229 -6.566 1.00 0.00 C ATOM 506 O ARG A 30 -3.484 -1.345 -7.210 1.00 0.00 O ATOM 507 CB ARG A 30 -1.106 -3.012 -5.427 1.00 0.00 C ATOM 508 CG ARG A 30 -2.313 -3.844 -5.025 1.00 0.00 C ATOM 509 CD ARG A 30 -1.901 -5.082 -4.244 1.00 0.00 C ATOM 510 NE ARG A 30 -1.117 -6.007 -5.058 1.00 0.00 N ATOM 511 CZ ARG A 30 -1.625 -6.721 -6.056 1.00 0.00 C ATOM 512 NH1 ARG A 30 -2.911 -6.617 -6.362 1.00 0.00 N ATOM 513 NH2 ARG A 30 -0.847 -7.541 -6.751 1.00 0.00 N ATOM 0 H ARG A 30 0.720 -1.746 -6.490 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.572 -2.930 -7.525 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.242 -3.668 -5.534 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.876 -2.310 -4.626 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.988 -3.239 -4.420 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.864 -4.142 -5.917 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.319 -4.783 -3.372 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.791 -5.590 -3.874 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.124 -6.110 -4.848 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.512 -5.988 -5.830 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.299 -7.166 -7.129 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.143 -7.624 -6.519 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.239 -8.089 -7.517 1.00 0.00 H new ATOM 527 N LEU A 31 -2.232 -0.243 -5.701 1.00 0.00 N ATOM 528 CA LEU A 31 -3.238 0.783 -5.452 1.00 0.00 C ATOM 529 C LEU A 31 -3.652 1.467 -6.751 1.00 0.00 C ATOM 530 O LEU A 31 -4.824 1.781 -6.952 1.00 0.00 O ATOM 531 CB LEU A 31 -2.704 1.821 -4.464 1.00 0.00 C ATOM 532 CG LEU A 31 -2.734 1.421 -2.988 1.00 0.00 C ATOM 533 CD1 LEU A 31 -1.792 2.298 -2.178 1.00 0.00 C ATOM 534 CD2 LEU A 31 -4.152 1.510 -2.441 1.00 0.00 C ATOM 0 H LEU A 31 -1.374 -0.132 -5.160 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.115 0.299 -5.022 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.675 2.056 -4.735 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.282 2.738 -4.583 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.397 0.388 -2.904 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.827 1.999 -1.130 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.775 2.184 -2.554 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.098 3.340 -2.268 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.155 1.222 -1.390 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.516 2.533 -2.538 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.802 0.839 -3.003 1.00 0.00 H new ATOM 546 N GLN A 32 -2.680 1.692 -7.630 1.00 0.00 N ATOM 547 CA GLN A 32 -2.945 2.337 -8.911 1.00 0.00 C ATOM 548 C GLN A 32 -3.883 1.490 -9.764 1.00 0.00 C ATOM 549 O GLN A 32 -4.818 2.007 -10.375 1.00 0.00 O ATOM 550 CB GLN A 32 -1.635 2.583 -9.662 1.00 0.00 C ATOM 551 CG GLN A 32 -0.926 3.862 -9.248 1.00 0.00 C ATOM 552 CD GLN A 32 0.268 4.179 -10.126 1.00 0.00 C ATOM 553 OE1 GLN A 32 0.155 4.915 -11.107 1.00 0.00 O ATOM 554 NE2 GLN A 32 1.423 3.623 -9.779 1.00 0.00 N ATOM 0 H GLN A 32 -1.704 1.438 -7.479 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.428 3.294 -8.714 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.967 1.738 -9.497 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.841 2.622 -10.732 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.631 4.692 -9.287 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.597 3.771 -8.213 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.472 3.019 -8.958 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.261 3.800 -10.333 1.00 0.00 H new ATOM 563 N SER A 33 -3.626 0.187 -9.802 1.00 0.00 N ATOM 564 CA SER A 33 -4.445 -0.732 -10.583 1.00 0.00 C ATOM 565 C SER A 33 -5.894 -0.709 -10.106 1.00 0.00 C ATOM 566 O SER A 33 -6.823 -0.646 -10.910 1.00 0.00 O ATOM 567 CB SER A 33 -3.887 -2.153 -10.488 1.00 0.00 C ATOM 568 OG SER A 33 -4.643 -3.052 -11.282 1.00 0.00 O ATOM 0 H SER A 33 -2.856 -0.257 -9.301 1.00 0.00 H new ATOM 0 HA SER A 33 -4.419 -0.408 -11.623 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.847 -2.161 -10.814 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.898 -2.483 -9.449 1.00 0.00 H new ATOM 0 HG SER A 33 -4.265 -3.953 -11.205 1.00 0.00 H new ATOM 574 N TYR A 34 -6.077 -0.760 -8.791 1.00 0.00 N ATOM 575 CA TYR A 34 -7.412 -0.747 -8.205 1.00 0.00 C ATOM 576 C TYR A 34 -8.163 0.525 -8.586 1.00 0.00 C ATOM 577 O TYR A 34 -9.295 0.473 -9.066 1.00 0.00 O ATOM 578 CB TYR A 34 -7.324 -0.865 -6.682 1.00 0.00 C ATOM 579 CG TYR A 34 -8.610 -0.505 -5.972 1.00 0.00 C ATOM 580 CD1 TYR A 34 -8.917 0.817 -5.676 1.00 0.00 C ATOM 581 CD2 TYR A 34 -9.518 -1.488 -5.597 1.00 0.00 C ATOM 582 CE1 TYR A 34 -10.090 1.150 -5.027 1.00 0.00 C ATOM 583 CE2 TYR A 34 -10.694 -1.164 -4.949 1.00 0.00 C ATOM 584 CZ TYR A 34 -10.975 0.156 -4.665 1.00 0.00 C ATOM 585 OH TYR A 34 -12.145 0.484 -4.020 1.00 0.00 O ATOM 0 H TYR A 34 -5.318 -0.811 -8.111 1.00 0.00 H new ATOM 0 HA TYR A 34 -7.962 -1.602 -8.598 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.048 -1.886 -6.420 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.526 -0.217 -6.321 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -8.227 1.598 -5.958 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.300 -2.523 -5.816 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -10.313 2.183 -4.804 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -11.390 -1.940 -4.666 1.00 0.00 H new ATOM 0 HH TYR A 34 -12.657 -0.331 -3.836 1.00 0.00 H new ATOM 595 N THR A 35 -7.522 1.670 -8.369 1.00 0.00 N ATOM 596 CA THR A 35 -8.127 2.957 -8.688 1.00 0.00 C ATOM 597 C THR A 35 -8.620 2.990 -10.130 1.00 0.00 C ATOM 598 O THR A 35 -9.729 3.449 -10.406 1.00 0.00 O ATOM 599 CB THR A 35 -7.134 4.114 -8.470 1.00 0.00 C ATOM 600 OG1 THR A 35 -6.717 4.151 -7.101 1.00 0.00 O ATOM 601 CG2 THR A 35 -7.763 5.446 -8.850 1.00 0.00 C ATOM 0 H THR A 35 -6.584 1.732 -7.974 1.00 0.00 H new ATOM 0 HA THR A 35 -8.974 3.084 -8.014 1.00 0.00 H new ATOM 0 HB THR A 35 -6.267 3.944 -9.109 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.092 3.416 -6.930 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.043 6.248 -8.688 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.052 5.425 -9.901 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.645 5.621 -8.234 1.00 0.00 H new ATOM 609 N ARG A 36 -7.791 2.499 -11.045 1.00 0.00 N ATOM 610 CA ARG A 36 -8.144 2.473 -12.460 1.00 0.00 C ATOM 611 C ARG A 36 -9.300 1.510 -12.714 1.00 0.00 C ATOM 612 O ARG A 36 -10.308 1.881 -13.315 1.00 0.00 O ATOM 613 CB ARG A 36 -6.933 2.068 -13.302 1.00 0.00 C ATOM 614 CG ARG A 36 -7.049 2.461 -14.765 1.00 0.00 C ATOM 615 CD ARG A 36 -7.934 1.492 -15.534 1.00 0.00 C ATOM 616 NE ARG A 36 -7.343 0.159 -15.615 1.00 0.00 N ATOM 617 CZ ARG A 36 -7.869 -0.837 -16.320 1.00 0.00 C ATOM 618 NH1 ARG A 36 -8.992 -0.650 -17.000 1.00 0.00 N ATOM 619 NH2 ARG A 36 -7.273 -2.022 -16.344 1.00 0.00 N ATOM 0 H ARG A 36 -6.871 2.114 -10.832 1.00 0.00 H new ATOM 0 HA ARG A 36 -8.459 3.476 -12.749 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.039 2.527 -12.881 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.799 0.988 -13.234 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.459 3.468 -14.841 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.057 2.486 -15.216 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.908 1.428 -15.049 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.103 1.876 -16.540 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.479 -0.017 -15.102 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.453 0.259 -16.982 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.394 -1.416 -17.541 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.410 -2.169 -15.821 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.678 -2.786 -16.886 1.00 0.00 H new ATOM 633 N GLN A 37 -9.145 0.273 -12.254 1.00 0.00 N ATOM 634 CA GLN A 37 -10.175 -0.743 -12.433 1.00 0.00 C ATOM 635 C GLN A 37 -11.530 -0.236 -11.951 1.00 0.00 C ATOM 636 O GLN A 37 -12.486 -0.157 -12.722 1.00 0.00 O ATOM 637 CB GLN A 37 -9.798 -2.020 -11.680 1.00 0.00 C ATOM 638 CG GLN A 37 -8.713 -2.833 -12.367 1.00 0.00 C ATOM 639 CD GLN A 37 -9.258 -3.721 -13.469 1.00 0.00 C ATOM 640 OE1 GLN A 37 -9.528 -3.130 -14.626 1.00 0.00 O flip ATOM 641 NE2 GLN A 37 -9.434 -4.926 -13.281 1.00 0.00 N flip ATOM 0 H GLN A 37 -8.316 -0.050 -11.755 1.00 0.00 H new ATOM 0 HA GLN A 37 -10.249 -0.965 -13.498 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -9.462 -1.755 -10.677 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -10.687 -2.640 -11.565 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.968 -2.157 -12.786 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.203 -3.450 -11.627 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -9.213 -5.338 -12.375 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.801 -5.511 -14.032 1.00 0.00 H new ATOM 650 N THR A 38 -11.606 0.108 -10.669 1.00 0.00 N ATOM 651 CA THR A 38 -12.843 0.606 -10.083 1.00 0.00 C ATOM 652 C THR A 38 -13.127 2.035 -10.530 1.00 0.00 C ATOM 653 O THR A 38 -14.203 2.332 -11.048 1.00 0.00 O ATOM 654 CB THR A 38 -12.794 0.562 -8.544 1.00 0.00 C ATOM 655 OG1 THR A 38 -11.696 1.347 -8.066 1.00 0.00 O ATOM 656 CG2 THR A 38 -12.655 -0.869 -8.047 1.00 0.00 C ATOM 0 H THR A 38 -10.824 0.050 -10.017 1.00 0.00 H new ATOM 0 HA THR A 38 -13.643 -0.047 -10.432 1.00 0.00 H new ATOM 0 HB THR A 38 -13.728 0.973 -8.161 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.852 0.930 -8.338 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.623 -0.874 -6.957 1.00 0.00 H new ATOM 0 HG22 THR A 38 -13.507 -1.457 -8.387 1.00 0.00 H new ATOM 0 HG23 THR A 38 -11.735 -1.303 -8.439 1.00 0.00 H new ATOM 664 N GLY A 39 -12.154 2.918 -10.328 1.00 0.00 N ATOM 665 CA GLY A 39 -12.319 4.307 -10.717 1.00 0.00 C ATOM 666 C GLY A 39 -12.547 5.219 -9.528 1.00 0.00 C ATOM 667 O GLY A 39 -13.215 6.247 -9.646 1.00 0.00 O ATOM 0 H GLY A 39 -11.254 2.697 -9.902 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.433 4.637 -11.259 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -13.162 4.391 -11.403 1.00 0.00 H new ATOM 671 N ILE A 40 -11.994 4.842 -8.381 1.00 0.00 N ATOM 672 CA ILE A 40 -12.141 5.634 -7.166 1.00 0.00 C ATOM 673 C ILE A 40 -10.782 6.004 -6.582 1.00 0.00 C ATOM 674 O ILE A 40 -10.088 5.160 -6.015 1.00 0.00 O ATOM 675 CB ILE A 40 -12.958 4.882 -6.099 1.00 0.00 C ATOM 676 CG1 ILE A 40 -14.364 4.580 -6.621 1.00 0.00 C ATOM 677 CG2 ILE A 40 -13.027 5.694 -4.814 1.00 0.00 C ATOM 678 CD1 ILE A 40 -15.120 3.576 -5.778 1.00 0.00 C ATOM 0 H ILE A 40 -11.440 3.993 -8.267 1.00 0.00 H new ATOM 0 HA ILE A 40 -12.673 6.543 -7.445 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.461 3.937 -5.882 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -14.934 5.508 -6.664 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -14.291 4.203 -7.641 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -13.608 5.149 -4.070 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -12.019 5.862 -4.435 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -13.504 6.653 -5.015 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -16.108 3.411 -6.208 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -14.572 2.634 -5.755 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -15.225 3.959 -4.763 1.00 0.00 H new ATOM 690 N VAL A 41 -10.408 7.271 -6.723 1.00 0.00 N ATOM 691 CA VAL A 41 -9.133 7.754 -6.207 1.00 0.00 C ATOM 692 C VAL A 41 -9.147 7.825 -4.685 1.00 0.00 C ATOM 693 O VAL A 41 -9.899 8.603 -4.095 1.00 0.00 O ATOM 694 CB VAL A 41 -8.789 9.146 -6.772 1.00 0.00 C ATOM 695 CG1 VAL A 41 -7.478 9.650 -6.190 1.00 0.00 C ATOM 696 CG2 VAL A 41 -8.726 9.103 -8.291 1.00 0.00 C ATOM 0 H VAL A 41 -10.970 7.982 -7.191 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.372 7.042 -6.527 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.577 9.841 -6.483 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.252 10.634 -6.601 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.565 9.721 -5.106 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.676 8.957 -6.446 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.482 10.094 -8.673 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.959 8.395 -8.603 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -9.692 8.789 -8.686 1.00 0.00 H new ATOM 706 N LEU A 42 -8.311 7.009 -4.052 1.00 0.00 N ATOM 707 CA LEU A 42 -8.227 6.979 -2.596 1.00 0.00 C ATOM 708 C LEU A 42 -7.445 8.179 -2.071 1.00 0.00 C ATOM 709 O LEU A 42 -6.824 8.912 -2.839 1.00 0.00 O ATOM 710 CB LEU A 42 -7.565 5.681 -2.131 1.00 0.00 C ATOM 711 CG LEU A 42 -8.095 4.393 -2.762 1.00 0.00 C ATOM 712 CD1 LEU A 42 -7.128 3.244 -2.524 1.00 0.00 C ATOM 713 CD2 LEU A 42 -9.473 4.057 -2.209 1.00 0.00 C ATOM 0 H LEU A 42 -7.682 6.360 -4.524 1.00 0.00 H new ATOM 0 HA LEU A 42 -9.240 7.026 -2.197 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.496 5.749 -2.335 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -7.679 5.606 -1.050 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.184 4.548 -3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.522 2.336 -2.980 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.162 3.483 -2.969 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.005 3.088 -1.452 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.835 3.138 -2.669 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.409 3.922 -1.129 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -10.163 4.871 -2.432 1.00 0.00 H new ATOM 725 N ASN A 43 -7.478 8.371 -0.756 1.00 0.00 N ATOM 726 CA ASN A 43 -6.771 9.481 -0.128 1.00 0.00 C ATOM 727 C ASN A 43 -6.276 9.094 1.262 1.00 0.00 C ATOM 728 O ASN A 43 -6.916 8.310 1.964 1.00 0.00 O ATOM 729 CB ASN A 43 -7.682 10.706 -0.034 1.00 0.00 C ATOM 730 CG ASN A 43 -7.057 11.832 0.767 1.00 0.00 C ATOM 731 OD1 ASN A 43 -7.465 11.961 2.024 1.00 0.00 O flip ATOM 732 ND2 ASN A 43 -6.217 12.576 0.261 1.00 0.00 N flip ATOM 0 H ASN A 43 -7.987 7.772 -0.105 1.00 0.00 H new ATOM 0 HA ASN A 43 -5.908 9.725 -0.747 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -7.912 11.062 -1.038 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.627 10.418 0.426 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.933 12.440 -0.709 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.805 13.329 0.812 1.00 0.00 H new ATOM 739 N ARG A 44 -5.134 9.649 1.654 1.00 0.00 N ATOM 740 CA ARG A 44 -4.553 9.361 2.960 1.00 0.00 C ATOM 741 C ARG A 44 -5.577 9.577 4.070 1.00 0.00 C ATOM 742 O ARG A 44 -6.409 10.483 4.013 1.00 0.00 O ATOM 743 CB ARG A 44 -3.328 10.244 3.202 1.00 0.00 C ATOM 744 CG ARG A 44 -2.025 9.625 2.721 1.00 0.00 C ATOM 745 CD ARG A 44 -1.004 10.690 2.354 1.00 0.00 C ATOM 746 NE ARG A 44 -0.578 11.464 3.517 1.00 0.00 N ATOM 747 CZ ARG A 44 0.337 11.044 4.383 1.00 0.00 C ATOM 748 NH1 ARG A 44 0.919 9.865 4.219 1.00 0.00 N ATOM 749 NH2 ARG A 44 0.672 11.806 5.417 1.00 0.00 N ATOM 0 H ARG A 44 -4.593 10.301 1.086 1.00 0.00 H new ATOM 0 HA ARG A 44 -4.246 8.315 2.971 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.474 11.199 2.698 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.248 10.455 4.268 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.617 8.982 3.501 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.219 8.992 1.855 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.136 10.217 1.896 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.432 11.361 1.609 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.006 12.376 3.672 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.665 9.277 3.426 1.00 0.00 H new ATOM 0 HH12 ARG A 44 1.621 9.546 4.886 1.00 0.00 H new ATOM 0 HH21 ARG A 44 0.227 12.714 5.547 1.00 0.00 H new ATOM 0 HH22 ARG A 44 1.375 11.483 6.082 1.00 0.00 H new