USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 432 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 4 THR OG1 : rot 120:sc= 1.22 USER MOD Set 1.2: A 6 GLN : amide:sc= -1.6! C(o=-0.38!,f=-6.8!) USER MOD Single : A 2 TYR OH : rot 165:sc= -2.38! USER MOD Single : A 9 ASN : amide:sc= -5.65! C(o=-5.7!,f=-13!) USER MOD Single : A 12 GLN : amide:sc= -1.78! C(o=-1.8!,f=-4.4!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0347 USER MOD Single : A 28 SER OG : rot -59:sc= 0.0106 USER MOD Single : A 36 LYS NZ :NH3+ -157:sc= -0.0362 (180deg=-0.431) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -1.82! C(o=-1.8!,f=-8.7!) USER MOD Single : A 46 SER OG : rot 160:sc= -0.325 USER MOD Single : A 49 LYS NZ :NH3+ -111:sc= 0.577 (180deg=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 20 N TYR A 2 2.364 6.024 -11.576 1.00 0.00 N ATOM 21 CA TYR A 2 1.820 6.604 -10.315 1.00 0.00 C ATOM 22 C TYR A 2 0.426 6.022 -10.054 1.00 0.00 C ATOM 23 O TYR A 2 -0.370 5.870 -10.958 1.00 0.00 O ATOM 24 CB TYR A 2 1.741 8.135 -10.457 1.00 0.00 C ATOM 25 CG TYR A 2 0.832 8.722 -9.394 1.00 0.00 C ATOM 26 CD1 TYR A 2 1.075 8.456 -8.042 1.00 0.00 C ATOM 27 CD2 TYR A 2 -0.254 9.529 -9.764 1.00 0.00 C ATOM 28 CE1 TYR A 2 0.237 8.996 -7.059 1.00 0.00 C ATOM 29 CE2 TYR A 2 -1.092 10.068 -8.781 1.00 0.00 C ATOM 30 CZ TYR A 2 -0.848 9.801 -7.429 1.00 0.00 C ATOM 31 OH TYR A 2 -1.675 10.334 -6.461 1.00 0.00 O ATOM 0 HA TYR A 2 2.471 6.357 -9.476 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.738 8.566 -10.369 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.367 8.395 -11.447 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.910 7.833 -7.756 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.444 9.734 -10.807 1.00 0.00 H new ATOM 0 HE1 TYR A 2 0.427 8.792 -6.016 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -1.927 10.690 -9.066 1.00 0.00 H new ATOM 0 HH TYR A 2 -2.220 11.048 -6.853 1.00 0.00 H new ATOM 41 N LEU A 3 0.128 5.704 -8.819 1.00 0.00 N ATOM 42 CA LEU A 3 -1.211 5.135 -8.483 1.00 0.00 C ATOM 43 C LEU A 3 -1.673 5.709 -7.143 1.00 0.00 C ATOM 44 O LEU A 3 -0.972 5.642 -6.153 1.00 0.00 O ATOM 45 CB LEU A 3 -1.107 3.605 -8.370 1.00 0.00 C ATOM 46 CG LEU A 3 -1.039 2.966 -9.772 1.00 0.00 C ATOM 47 CD1 LEU A 3 -0.378 1.588 -9.677 1.00 0.00 C ATOM 48 CD2 LEU A 3 -2.452 2.798 -10.354 1.00 0.00 C ATOM 0 H LEU A 3 0.759 5.815 -8.025 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.925 5.392 -9.265 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.220 3.336 -7.797 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.968 3.215 -7.827 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.456 3.618 -10.422 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.331 1.138 -10.669 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.631 1.695 -9.279 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.963 0.949 -9.016 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.386 2.346 -11.344 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.041 2.155 -9.700 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.932 3.774 -10.432 1.00 0.00 H new ATOM 60 N THR A 4 -2.848 6.271 -7.103 1.00 0.00 N ATOM 61 CA THR A 4 -3.353 6.844 -5.825 1.00 0.00 C ATOM 62 C THR A 4 -3.706 5.705 -4.869 1.00 0.00 C ATOM 63 O THR A 4 -3.969 4.594 -5.285 1.00 0.00 O ATOM 64 CB THR A 4 -4.601 7.686 -6.099 1.00 0.00 C ATOM 65 OG1 THR A 4 -5.722 6.827 -6.258 1.00 0.00 O ATOM 66 CG2 THR A 4 -4.401 8.505 -7.374 1.00 0.00 C ATOM 0 H THR A 4 -3.480 6.358 -7.899 1.00 0.00 H new ATOM 0 HA THR A 4 -2.584 7.474 -5.377 1.00 0.00 H new ATOM 0 HB THR A 4 -4.773 8.362 -5.261 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.393 7.034 -5.574 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.292 9.103 -7.566 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.541 9.164 -7.252 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.227 7.833 -8.215 1.00 0.00 H new ATOM 74 N LEU A 5 -3.717 5.975 -3.589 1.00 0.00 N ATOM 75 CA LEU A 5 -4.058 4.917 -2.590 1.00 0.00 C ATOM 76 C LEU A 5 -5.268 4.119 -3.084 1.00 0.00 C ATOM 77 O LEU A 5 -5.223 2.912 -3.215 1.00 0.00 O ATOM 78 CB LEU A 5 -4.398 5.592 -1.257 1.00 0.00 C ATOM 79 CG LEU A 5 -4.394 4.562 -0.111 1.00 0.00 C ATOM 80 CD1 LEU A 5 -4.512 5.289 1.241 1.00 0.00 C ATOM 81 CD2 LEU A 5 -5.568 3.572 -0.273 1.00 0.00 C ATOM 0 H LEU A 5 -3.503 6.889 -3.190 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.213 4.241 -2.459 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.675 6.380 -1.047 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.377 6.067 -1.323 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.458 4.005 -0.144 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.509 4.557 2.049 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.669 5.969 1.364 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.442 5.856 1.269 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.551 2.851 0.544 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.511 4.119 -0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.472 3.046 -1.223 1.00 0.00 H new ATOM 93 N GLN A 6 -6.345 4.791 -3.359 1.00 0.00 N ATOM 94 CA GLN A 6 -7.565 4.082 -3.845 1.00 0.00 C ATOM 95 C GLN A 6 -7.193 3.122 -4.983 1.00 0.00 C ATOM 96 O GLN A 6 -7.337 1.922 -4.866 1.00 0.00 O ATOM 97 CB GLN A 6 -8.587 5.102 -4.356 1.00 0.00 C ATOM 98 CG GLN A 6 -8.964 6.078 -3.233 1.00 0.00 C ATOM 99 CD GLN A 6 -7.878 7.147 -3.085 1.00 0.00 C ATOM 100 OE1 GLN A 6 -7.096 7.367 -3.990 1.00 0.00 O ATOM 101 NE2 GLN A 6 -7.795 7.828 -1.975 1.00 0.00 N ATOM 0 H GLN A 6 -6.438 5.803 -3.270 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.997 3.515 -3.020 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.173 5.651 -5.202 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.478 4.587 -4.715 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.922 6.549 -3.455 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.084 5.537 -2.294 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.450 7.645 -1.214 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.075 8.543 -1.868 1.00 0.00 H new ATOM 110 N GLU A 7 -6.729 3.645 -6.086 1.00 0.00 N ATOM 111 CA GLU A 7 -6.363 2.766 -7.237 1.00 0.00 C ATOM 112 C GLU A 7 -5.218 1.826 -6.842 1.00 0.00 C ATOM 113 O GLU A 7 -5.196 0.664 -7.208 1.00 0.00 O ATOM 114 CB GLU A 7 -5.918 3.635 -8.415 1.00 0.00 C ATOM 115 CG GLU A 7 -7.137 4.330 -9.024 1.00 0.00 C ATOM 116 CD GLU A 7 -7.960 3.315 -9.819 1.00 0.00 C ATOM 117 OE1 GLU A 7 -7.548 2.169 -9.883 1.00 0.00 O ATOM 118 OE2 GLU A 7 -8.988 3.702 -10.351 1.00 0.00 O ATOM 0 H GLU A 7 -6.587 4.643 -6.241 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.231 2.171 -7.520 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.193 4.377 -8.080 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.422 3.021 -9.167 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.748 4.772 -8.237 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.817 5.144 -9.675 1.00 0.00 H new ATOM 125 N TRP A 8 -4.265 2.323 -6.100 1.00 0.00 N ATOM 126 CA TRP A 8 -3.110 1.479 -5.677 1.00 0.00 C ATOM 127 C TRP A 8 -3.605 0.103 -5.216 1.00 0.00 C ATOM 128 O TRP A 8 -3.005 -0.911 -5.512 1.00 0.00 O ATOM 129 CB TRP A 8 -2.387 2.183 -4.529 1.00 0.00 C ATOM 130 CG TRP A 8 -1.133 1.450 -4.183 1.00 0.00 C ATOM 131 CD1 TRP A 8 0.018 1.492 -4.894 1.00 0.00 C ATOM 132 CD2 TRP A 8 -0.882 0.578 -3.048 1.00 0.00 C ATOM 133 NE1 TRP A 8 0.959 0.700 -4.261 1.00 0.00 N ATOM 134 CE2 TRP A 8 0.451 0.117 -3.121 1.00 0.00 C ATOM 135 CE3 TRP A 8 -1.677 0.146 -1.972 1.00 0.00 C ATOM 136 CZ2 TRP A 8 0.980 -0.738 -2.161 1.00 0.00 C ATOM 137 CZ3 TRP A 8 -1.146 -0.720 -1.001 1.00 0.00 C ATOM 138 CH2 TRP A 8 0.182 -1.160 -1.096 1.00 0.00 C ATOM 0 H TRP A 8 -4.237 3.286 -5.766 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.428 1.338 -6.516 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.151 3.209 -4.813 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.039 2.236 -3.657 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.176 2.051 -5.804 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.912 0.564 -4.597 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.700 0.481 -1.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.003 -1.074 -2.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.763 -1.048 -0.178 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.587 -1.824 -0.347 1.00 0.00 H new ATOM 149 N ASN A 9 -4.693 0.060 -4.493 1.00 0.00 N ATOM 150 CA ASN A 9 -5.225 -1.252 -4.011 1.00 0.00 C ATOM 151 C ASN A 9 -6.210 -1.825 -5.036 1.00 0.00 C ATOM 152 O ASN A 9 -6.382 -3.023 -5.141 1.00 0.00 O ATOM 153 CB ASN A 9 -5.945 -1.050 -2.676 1.00 0.00 C ATOM 154 CG ASN A 9 -7.071 -0.026 -2.846 1.00 0.00 C ATOM 155 OD1 ASN A 9 -7.871 -0.131 -3.755 1.00 0.00 O ATOM 156 ND2 ASN A 9 -7.169 0.964 -2.003 1.00 0.00 N ATOM 0 H ASN A 9 -5.238 0.876 -4.214 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.396 -1.948 -3.881 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -6.353 -1.998 -2.325 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -5.239 -0.707 -1.920 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.917 1.650 -2.107 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.498 1.052 -1.240 1.00 0.00 H new ATOM 163 N ALA A 10 -6.867 -0.980 -5.785 1.00 0.00 N ATOM 164 CA ALA A 10 -7.849 -1.480 -6.790 1.00 0.00 C ATOM 165 C ALA A 10 -7.153 -2.391 -7.806 1.00 0.00 C ATOM 166 O ALA A 10 -7.794 -3.025 -8.620 1.00 0.00 O ATOM 167 CB ALA A 10 -8.484 -0.293 -7.518 1.00 0.00 C ATOM 0 H ALA A 10 -6.766 0.034 -5.744 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.621 -2.051 -6.275 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.202 -0.658 -8.253 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.995 0.345 -6.797 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.708 0.281 -8.024 1.00 0.00 H new ATOM 173 N ARG A 11 -5.848 -2.459 -7.776 1.00 0.00 N ATOM 174 CA ARG A 11 -5.131 -3.333 -8.756 1.00 0.00 C ATOM 175 C ARG A 11 -5.071 -4.765 -8.218 1.00 0.00 C ATOM 176 O ARG A 11 -5.002 -5.715 -8.971 1.00 0.00 O ATOM 177 CB ARG A 11 -3.702 -2.812 -8.967 1.00 0.00 C ATOM 178 CG ARG A 11 -3.716 -1.559 -9.855 1.00 0.00 C ATOM 179 CD ARG A 11 -2.304 -1.296 -10.389 1.00 0.00 C ATOM 180 NE ARG A 11 -1.839 -2.482 -11.165 1.00 0.00 N ATOM 181 CZ ARG A 11 -0.808 -2.380 -11.959 1.00 0.00 C ATOM 182 NH1 ARG A 11 -0.188 -1.239 -12.083 1.00 0.00 N ATOM 183 NH2 ARG A 11 -0.397 -3.421 -12.631 1.00 0.00 N ATOM 0 H ARG A 11 -5.250 -1.953 -7.122 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.667 -3.320 -9.705 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.247 -2.578 -8.004 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.090 -3.587 -9.429 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.410 -1.695 -10.684 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.066 -0.699 -9.284 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.302 -0.409 -11.023 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.622 -1.098 -9.562 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.327 -3.373 -11.075 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.509 -0.425 -11.559 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.617 -1.161 -12.704 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.881 -4.313 -12.535 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.409 -3.342 -13.252 1.00 0.00 H new ATOM 197 N GLN A 12 -5.102 -4.933 -6.925 1.00 0.00 N ATOM 198 CA GLN A 12 -5.050 -6.308 -6.357 1.00 0.00 C ATOM 199 C GLN A 12 -6.398 -6.995 -6.579 1.00 0.00 C ATOM 200 O GLN A 12 -7.439 -6.370 -6.540 1.00 0.00 O ATOM 201 CB GLN A 12 -4.753 -6.229 -4.856 1.00 0.00 C ATOM 202 CG GLN A 12 -3.268 -5.920 -4.642 1.00 0.00 C ATOM 203 CD GLN A 12 -2.884 -4.666 -5.430 1.00 0.00 C ATOM 204 OE1 GLN A 12 -3.478 -3.619 -5.258 1.00 0.00 O ATOM 205 NE2 GLN A 12 -1.908 -4.727 -6.295 1.00 0.00 N ATOM 0 H GLN A 12 -5.161 -4.180 -6.240 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.264 -6.880 -6.850 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.366 -5.455 -4.394 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.012 -7.171 -4.374 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.067 -5.771 -3.581 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.660 -6.765 -4.966 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.409 -5.605 -6.440 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.644 -3.897 -6.826 1.00 0.00 H new ATOM 214 N ARG A 13 -6.389 -8.279 -6.813 1.00 0.00 N ATOM 215 CA ARG A 13 -7.671 -9.006 -7.037 1.00 0.00 C ATOM 216 C ARG A 13 -8.316 -9.316 -5.686 1.00 0.00 C ATOM 217 O ARG A 13 -9.430 -9.792 -5.613 1.00 0.00 O ATOM 218 CB ARG A 13 -7.394 -10.317 -7.778 1.00 0.00 C ATOM 219 CG ARG A 13 -6.634 -10.031 -9.075 1.00 0.00 C ATOM 220 CD ARG A 13 -6.087 -11.344 -9.636 1.00 0.00 C ATOM 221 NE ARG A 13 -5.263 -11.063 -10.846 1.00 0.00 N ATOM 222 CZ ARG A 13 -4.471 -11.984 -11.324 1.00 0.00 C ATOM 223 NH1 ARG A 13 -4.407 -13.153 -10.748 1.00 0.00 N ATOM 224 NH2 ARG A 13 -3.745 -11.737 -12.380 1.00 0.00 N ATOM 0 H ARG A 13 -5.549 -8.856 -6.859 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.342 -8.387 -7.633 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.812 -10.987 -7.145 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.333 -10.825 -8.000 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.295 -9.558 -9.801 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.818 -9.334 -8.886 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.484 -11.851 -8.882 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.909 -12.014 -9.890 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.318 -10.151 -11.300 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.976 -13.347 -9.924 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.788 -13.872 -11.122 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.796 -10.824 -12.832 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.126 -12.457 -12.753 1.00 0.00 H new ATOM 238 N ARG A 14 -7.617 -9.048 -4.615 1.00 0.00 N ATOM 239 CA ARG A 14 -8.180 -9.326 -3.257 1.00 0.00 C ATOM 240 C ARG A 14 -7.682 -8.267 -2.271 1.00 0.00 C ATOM 241 O ARG A 14 -6.943 -8.562 -1.352 1.00 0.00 O ATOM 242 CB ARG A 14 -7.721 -10.710 -2.790 1.00 0.00 C ATOM 243 CG ARG A 14 -8.121 -11.760 -3.829 1.00 0.00 C ATOM 244 CD ARG A 14 -7.848 -13.159 -3.271 1.00 0.00 C ATOM 245 NE ARG A 14 -8.654 -13.367 -2.035 1.00 0.00 N ATOM 246 CZ ARG A 14 -8.812 -14.569 -1.554 1.00 0.00 C ATOM 247 NH1 ARG A 14 -8.267 -15.591 -2.156 1.00 0.00 N ATOM 248 NH2 ARG A 14 -9.514 -14.752 -0.469 1.00 0.00 N ATOM 0 H ARG A 14 -6.679 -8.648 -4.620 1.00 0.00 H new ATOM 0 HA ARG A 14 -9.269 -9.298 -3.302 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.640 -10.717 -2.648 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.171 -10.948 -1.826 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.177 -11.656 -4.079 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.559 -11.608 -4.750 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.101 -13.915 -4.015 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.787 -13.273 -3.049 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.082 -12.569 -1.565 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.717 -15.450 -3.003 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.391 -16.531 -1.779 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.940 -13.955 0.004 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.637 -15.692 -0.094 1.00 0.00 H new ATOM 262 N PRO A 15 -8.089 -7.040 -2.463 1.00 0.00 N ATOM 263 CA PRO A 15 -7.689 -5.905 -1.584 1.00 0.00 C ATOM 264 C PRO A 15 -8.548 -5.833 -0.315 1.00 0.00 C ATOM 265 O PRO A 15 -9.163 -6.802 0.084 1.00 0.00 O ATOM 266 CB PRO A 15 -7.928 -4.684 -2.477 1.00 0.00 C ATOM 267 CG PRO A 15 -9.090 -5.074 -3.340 1.00 0.00 C ATOM 268 CD PRO A 15 -8.981 -6.593 -3.549 1.00 0.00 C ATOM 0 HA PRO A 15 -6.664 -5.991 -1.224 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.153 -3.797 -1.885 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.048 -4.452 -3.077 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.034 -4.814 -2.862 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.060 -4.547 -4.294 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.957 -7.075 -3.488 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.568 -6.832 -4.529 1.00 0.00 H new ATOM 276 N ARG A 16 -8.598 -4.691 0.318 1.00 0.00 N ATOM 277 CA ARG A 16 -9.420 -4.555 1.557 1.00 0.00 C ATOM 278 C ARG A 16 -9.901 -3.108 1.692 1.00 0.00 C ATOM 279 O ARG A 16 -9.983 -2.379 0.723 1.00 0.00 O ATOM 280 CB ARG A 16 -8.571 -4.929 2.774 1.00 0.00 C ATOM 281 CG ARG A 16 -8.193 -6.410 2.700 1.00 0.00 C ATOM 282 CD ARG A 16 -7.653 -6.868 4.056 1.00 0.00 C ATOM 283 NE ARG A 16 -8.736 -6.790 5.075 1.00 0.00 N ATOM 284 CZ ARG A 16 -8.602 -7.405 6.219 1.00 0.00 C ATOM 285 NH1 ARG A 16 -7.524 -8.097 6.466 1.00 0.00 N ATOM 286 NH2 ARG A 16 -9.548 -7.329 7.115 1.00 0.00 N ATOM 0 H ARG A 16 -8.105 -3.846 0.031 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.282 -5.219 1.499 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.671 -4.315 2.805 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.125 -4.730 3.692 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.064 -7.005 2.424 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.442 -6.566 1.926 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.280 -7.890 3.984 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.812 -6.242 4.355 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.583 -6.256 4.879 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.785 -8.158 5.765 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.420 -8.577 7.360 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.392 -6.789 6.921 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.444 -7.809 8.009 1.00 0.00 H new ATOM 300 N SER A 17 -10.229 -2.688 2.884 1.00 0.00 N ATOM 301 CA SER A 17 -10.712 -1.291 3.078 1.00 0.00 C ATOM 302 C SER A 17 -9.532 -0.317 3.030 1.00 0.00 C ATOM 303 O SER A 17 -8.383 -0.711 2.983 1.00 0.00 O ATOM 304 CB SER A 17 -11.407 -1.177 4.435 1.00 0.00 C ATOM 305 OG SER A 17 -12.643 -1.879 4.390 1.00 0.00 O ATOM 0 H SER A 17 -10.183 -3.253 3.732 1.00 0.00 H new ATOM 0 HA SER A 17 -11.414 -1.043 2.282 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.770 -1.588 5.218 1.00 0.00 H new ATOM 0 HB3 SER A 17 -11.579 -0.129 4.681 1.00 0.00 H new ATOM 0 HG SER A 17 -13.091 -1.809 5.259 1.00 0.00 H new ATOM 311 N LEU A 18 -9.813 0.955 3.039 1.00 0.00 N ATOM 312 CA LEU A 18 -8.725 1.965 2.992 1.00 0.00 C ATOM 313 C LEU A 18 -8.043 2.037 4.359 1.00 0.00 C ATOM 314 O LEU A 18 -6.870 1.754 4.492 1.00 0.00 O ATOM 315 CB LEU A 18 -9.317 3.329 2.640 1.00 0.00 C ATOM 316 CG LEU A 18 -9.855 3.301 1.203 1.00 0.00 C ATOM 317 CD1 LEU A 18 -11.117 2.418 1.108 1.00 0.00 C ATOM 318 CD2 LEU A 18 -10.186 4.732 0.766 1.00 0.00 C ATOM 0 H LEU A 18 -10.757 1.339 3.077 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.992 1.683 2.236 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.119 3.579 3.335 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.556 4.103 2.739 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.094 2.878 0.547 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.481 2.413 0.081 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.872 1.400 1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.890 2.817 1.765 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.569 4.721 -0.254 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.940 5.151 1.432 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.285 5.343 0.809 1.00 0.00 H new ATOM 330 N GLU A 19 -8.768 2.408 5.380 1.00 0.00 N ATOM 331 CA GLU A 19 -8.148 2.484 6.733 1.00 0.00 C ATOM 332 C GLU A 19 -7.456 1.158 7.029 1.00 0.00 C ATOM 333 O GLU A 19 -6.527 1.088 7.807 1.00 0.00 O ATOM 334 CB GLU A 19 -9.228 2.750 7.784 1.00 0.00 C ATOM 335 CG GLU A 19 -9.894 4.098 7.501 1.00 0.00 C ATOM 336 CD GLU A 19 -11.158 4.234 8.350 1.00 0.00 C ATOM 337 OE1 GLU A 19 -11.031 4.536 9.525 1.00 0.00 O ATOM 338 OE2 GLU A 19 -12.235 4.032 7.811 1.00 0.00 O ATOM 0 H GLU A 19 -9.755 2.660 5.336 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.422 3.296 6.762 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.972 1.954 7.766 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.788 2.752 8.781 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.203 4.911 7.726 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.144 4.176 6.443 1.00 0.00 H new ATOM 345 N THR A 20 -7.888 0.107 6.393 1.00 0.00 N ATOM 346 CA THR A 20 -7.235 -1.205 6.618 1.00 0.00 C ATOM 347 C THR A 20 -5.819 -1.115 6.045 1.00 0.00 C ATOM 348 O THR A 20 -4.871 -1.616 6.619 1.00 0.00 O ATOM 349 CB THR A 20 -8.050 -2.306 5.912 1.00 0.00 C ATOM 350 OG1 THR A 20 -9.127 -2.696 6.752 1.00 0.00 O ATOM 351 CG2 THR A 20 -7.173 -3.532 5.615 1.00 0.00 C ATOM 0 H THR A 20 -8.663 0.102 5.730 1.00 0.00 H new ATOM 0 HA THR A 20 -7.188 -1.452 7.679 1.00 0.00 H new ATOM 0 HB THR A 20 -8.426 -1.911 4.968 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.651 -3.395 6.308 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.771 -4.295 5.117 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.346 -3.240 4.968 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.779 -3.933 6.549 1.00 0.00 H new ATOM 359 N VAL A 21 -5.668 -0.455 4.929 1.00 0.00 N ATOM 360 CA VAL A 21 -4.312 -0.306 4.338 1.00 0.00 C ATOM 361 C VAL A 21 -3.460 0.531 5.297 1.00 0.00 C ATOM 362 O VAL A 21 -2.295 0.255 5.507 1.00 0.00 O ATOM 363 CB VAL A 21 -4.414 0.394 2.972 1.00 0.00 C ATOM 364 CG1 VAL A 21 -3.033 0.906 2.541 1.00 0.00 C ATOM 365 CG2 VAL A 21 -4.937 -0.600 1.926 1.00 0.00 C ATOM 0 H VAL A 21 -6.424 -0.015 4.404 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.854 -1.284 4.191 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.100 1.237 3.054 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.114 1.400 1.573 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.661 1.615 3.280 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.342 0.067 2.463 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.010 -0.105 0.958 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.251 -1.444 1.851 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.922 -0.958 2.225 1.00 0.00 H new ATOM 375 N ARG A 22 -4.031 1.548 5.887 1.00 0.00 N ATOM 376 CA ARG A 22 -3.243 2.384 6.832 1.00 0.00 C ATOM 377 C ARG A 22 -2.635 1.476 7.901 1.00 0.00 C ATOM 378 O ARG A 22 -1.559 1.729 8.406 1.00 0.00 O ATOM 379 CB ARG A 22 -4.158 3.417 7.497 1.00 0.00 C ATOM 380 CG ARG A 22 -4.490 4.528 6.500 1.00 0.00 C ATOM 381 CD ARG A 22 -5.240 5.650 7.220 1.00 0.00 C ATOM 382 NE ARG A 22 -4.350 6.260 8.247 1.00 0.00 N ATOM 383 CZ ARG A 22 -4.660 7.407 8.784 1.00 0.00 C ATOM 384 NH1 ARG A 22 -5.758 8.018 8.431 1.00 0.00 N ATOM 385 NH2 ARG A 22 -3.874 7.943 9.678 1.00 0.00 N ATOM 0 H ARG A 22 -5.002 1.832 5.755 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.453 2.906 6.292 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.075 2.938 7.841 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.669 3.838 8.376 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.575 4.916 6.053 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.099 4.132 5.687 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.559 6.407 6.504 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.141 5.257 7.691 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.496 5.779 8.531 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.374 7.598 7.735 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.000 8.915 8.851 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.017 7.465 9.956 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.117 8.840 10.098 1.00 0.00 H new ATOM 399 N ARG A 23 -3.312 0.413 8.241 1.00 0.00 N ATOM 400 CA ARG A 23 -2.771 -0.514 9.263 1.00 0.00 C ATOM 401 C ARG A 23 -1.525 -1.189 8.678 1.00 0.00 C ATOM 402 O ARG A 23 -0.531 -1.368 9.353 1.00 0.00 O ATOM 403 CB ARG A 23 -3.879 -1.532 9.661 1.00 0.00 C ATOM 404 CG ARG A 23 -3.474 -2.982 9.350 1.00 0.00 C ATOM 405 CD ARG A 23 -4.608 -3.930 9.749 1.00 0.00 C ATOM 406 NE ARG A 23 -5.097 -3.598 11.129 1.00 0.00 N ATOM 407 CZ ARG A 23 -4.294 -3.592 12.161 1.00 0.00 C ATOM 408 NH1 ARG A 23 -3.075 -4.045 12.057 1.00 0.00 N ATOM 409 NH2 ARG A 23 -4.732 -3.176 13.318 1.00 0.00 N ATOM 0 H ARG A 23 -4.217 0.150 7.852 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.476 0.009 10.173 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.092 -1.437 10.726 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.799 -1.291 9.129 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.254 -3.089 8.288 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.564 -3.240 9.891 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.428 -3.849 9.035 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.258 -4.962 9.717 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.082 -3.371 11.265 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.740 -4.408 11.165 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.457 -4.036 12.868 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.696 -2.858 13.414 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.110 -3.169 14.126 1.00 0.00 H new ATOM 423 N TRP A 24 -1.565 -1.550 7.421 1.00 0.00 N ATOM 424 CA TRP A 24 -0.371 -2.191 6.809 1.00 0.00 C ATOM 425 C TRP A 24 0.824 -1.255 6.984 1.00 0.00 C ATOM 426 O TRP A 24 1.900 -1.668 7.368 1.00 0.00 O ATOM 427 CB TRP A 24 -0.599 -2.438 5.310 1.00 0.00 C ATOM 428 CG TRP A 24 -1.682 -3.456 5.061 1.00 0.00 C ATOM 429 CD1 TRP A 24 -2.202 -4.330 5.966 1.00 0.00 C ATOM 430 CD2 TRP A 24 -2.378 -3.722 3.806 1.00 0.00 C ATOM 431 NE1 TRP A 24 -3.169 -5.098 5.341 1.00 0.00 N ATOM 432 CE2 TRP A 24 -3.313 -4.762 4.012 1.00 0.00 C ATOM 433 CE3 TRP A 24 -2.286 -3.160 2.520 1.00 0.00 C ATOM 434 CZ2 TRP A 24 -4.129 -5.228 2.980 1.00 0.00 C ATOM 435 CZ3 TRP A 24 -3.104 -3.627 1.479 1.00 0.00 C ATOM 436 CH2 TRP A 24 -4.024 -4.658 1.709 1.00 0.00 C ATOM 0 H TRP A 24 -2.365 -1.429 6.800 1.00 0.00 H new ATOM 0 HA TRP A 24 -0.187 -3.148 7.297 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.866 -1.499 4.825 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.330 -2.779 4.854 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -1.908 -4.411 7.002 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.710 -5.826 5.808 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -1.581 -2.364 2.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -4.836 -6.023 3.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.024 -3.189 0.495 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.652 -5.012 0.904 1.00 0.00 H new ATOM 447 N VAL A 25 0.641 0.009 6.711 1.00 0.00 N ATOM 448 CA VAL A 25 1.763 0.976 6.867 1.00 0.00 C ATOM 449 C VAL A 25 2.217 0.988 8.328 1.00 0.00 C ATOM 450 O VAL A 25 3.389 1.112 8.622 1.00 0.00 O ATOM 451 CB VAL A 25 1.291 2.375 6.468 1.00 0.00 C ATOM 452 CG1 VAL A 25 2.441 3.370 6.630 1.00 0.00 C ATOM 453 CG2 VAL A 25 0.833 2.360 5.007 1.00 0.00 C ATOM 0 H VAL A 25 -0.238 0.413 6.387 1.00 0.00 H new ATOM 0 HA VAL A 25 2.594 0.679 6.227 1.00 0.00 H new ATOM 0 HB VAL A 25 0.461 2.674 7.108 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.103 4.366 6.345 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.769 3.381 7.670 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.272 3.072 5.991 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.496 3.356 4.721 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.664 2.061 4.368 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.012 1.652 4.890 1.00 0.00 H new ATOM 463 N ARG A 26 1.299 0.852 9.245 1.00 0.00 N ATOM 464 CA ARG A 26 1.682 0.848 10.686 1.00 0.00 C ATOM 465 C ARG A 26 2.806 -0.167 10.899 1.00 0.00 C ATOM 466 O ARG A 26 3.873 0.160 11.383 1.00 0.00 O ATOM 467 CB ARG A 26 0.462 0.460 11.539 1.00 0.00 C ATOM 468 CG ARG A 26 0.679 0.883 13.015 1.00 0.00 C ATOM 469 CD ARG A 26 -0.011 2.230 13.300 1.00 0.00 C ATOM 470 NE ARG A 26 0.043 3.097 12.089 1.00 0.00 N ATOM 471 CZ ARG A 26 -0.736 4.138 12.000 1.00 0.00 C ATOM 472 NH1 ARG A 26 -1.560 4.422 12.971 1.00 0.00 N ATOM 473 NH2 ARG A 26 -0.692 4.896 10.940 1.00 0.00 N ATOM 0 H ARG A 26 0.302 0.744 9.060 1.00 0.00 H new ATOM 0 HA ARG A 26 2.024 1.840 10.982 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.433 0.940 11.144 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.298 -0.616 11.483 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.282 0.117 13.681 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.746 0.964 13.223 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.048 2.062 13.591 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.478 2.729 14.137 1.00 0.00 H new ATOM 0 HE ARG A 26 0.689 2.876 11.331 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.595 3.829 13.800 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.169 5.237 12.901 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.048 4.674 10.181 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.302 5.711 10.870 1.00 0.00 H new ATOM 487 N GLU A 27 2.576 -1.397 10.534 1.00 0.00 N ATOM 488 CA GLU A 27 3.626 -2.439 10.705 1.00 0.00 C ATOM 489 C GLU A 27 4.656 -2.306 9.581 1.00 0.00 C ATOM 490 O GLU A 27 5.595 -3.072 9.490 1.00 0.00 O ATOM 491 CB GLU A 27 2.982 -3.826 10.648 1.00 0.00 C ATOM 492 CG GLU A 27 2.134 -4.050 11.903 1.00 0.00 C ATOM 493 CD GLU A 27 0.902 -3.143 11.857 1.00 0.00 C ATOM 494 OE1 GLU A 27 0.272 -3.085 10.813 1.00 0.00 O ATOM 495 OE2 GLU A 27 0.608 -2.524 12.865 1.00 0.00 O ATOM 0 H GLU A 27 1.703 -1.727 10.123 1.00 0.00 H new ATOM 0 HA GLU A 27 4.118 -2.309 11.669 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.361 -3.913 9.757 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.753 -4.593 10.576 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.828 -5.094 11.966 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.723 -3.836 12.795 1.00 0.00 H new ATOM 502 N SER A 28 4.485 -1.335 8.727 1.00 0.00 N ATOM 503 CA SER A 28 5.449 -1.139 7.608 1.00 0.00 C ATOM 504 C SER A 28 5.531 -2.408 6.756 1.00 0.00 C ATOM 505 O SER A 28 6.598 -2.942 6.521 1.00 0.00 O ATOM 506 CB SER A 28 6.830 -0.818 8.181 1.00 0.00 C ATOM 507 OG SER A 28 7.640 -0.250 7.161 1.00 0.00 O ATOM 0 H SER A 28 3.716 -0.666 8.756 1.00 0.00 H new ATOM 0 HA SER A 28 5.109 -0.314 6.982 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.738 -0.124 9.017 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.295 -1.724 8.569 1.00 0.00 H new ATOM 0 HG SER A 28 7.720 -0.883 6.417 1.00 0.00 H new ATOM 513 N ARG A 29 4.415 -2.891 6.277 1.00 0.00 N ATOM 514 CA ARG A 29 4.432 -4.117 5.425 1.00 0.00 C ATOM 515 C ARG A 29 4.607 -3.696 3.967 1.00 0.00 C ATOM 516 O ARG A 29 5.140 -4.427 3.158 1.00 0.00 O ATOM 517 CB ARG A 29 3.108 -4.868 5.582 1.00 0.00 C ATOM 518 CG ARG A 29 2.757 -4.976 7.066 1.00 0.00 C ATOM 519 CD ARG A 29 1.637 -6.000 7.250 1.00 0.00 C ATOM 520 NE ARG A 29 2.145 -7.357 6.904 1.00 0.00 N ATOM 521 CZ ARG A 29 1.475 -8.414 7.266 1.00 0.00 C ATOM 522 NH1 ARG A 29 0.359 -8.282 7.930 1.00 0.00 N ATOM 523 NH2 ARG A 29 1.918 -9.604 6.963 1.00 0.00 N ATOM 0 H ARG A 29 3.492 -2.489 6.439 1.00 0.00 H new ATOM 0 HA ARG A 29 5.252 -4.769 5.727 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.315 -4.345 5.047 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.187 -5.862 5.143 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.635 -5.275 7.638 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.443 -4.005 7.448 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.281 -5.985 8.280 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.788 -5.745 6.616 1.00 0.00 H new ATOM 0 HE ARG A 29 3.017 -7.458 6.384 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.012 -7.352 8.165 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.166 -9.109 8.214 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.789 -9.707 6.443 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.393 -10.431 7.247 1.00 0.00 H new ATOM 537 N ILE A 30 4.170 -2.512 3.634 1.00 0.00 N ATOM 538 CA ILE A 30 4.314 -2.022 2.233 1.00 0.00 C ATOM 539 C ILE A 30 5.715 -1.437 2.060 1.00 0.00 C ATOM 540 O ILE A 30 6.352 -1.043 3.017 1.00 0.00 O ATOM 541 CB ILE A 30 3.273 -0.930 1.964 1.00 0.00 C ATOM 542 CG1 ILE A 30 1.895 -1.408 2.428 1.00 0.00 C ATOM 543 CG2 ILE A 30 3.220 -0.620 0.464 1.00 0.00 C ATOM 544 CD1 ILE A 30 0.878 -0.285 2.230 1.00 0.00 C ATOM 0 H ILE A 30 3.717 -1.860 4.275 1.00 0.00 H new ATOM 0 HA ILE A 30 4.163 -2.845 1.535 1.00 0.00 H new ATOM 0 HB ILE A 30 3.553 -0.030 2.511 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.594 -2.290 1.863 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.933 -1.699 3.478 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.478 0.157 0.279 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.198 -0.275 0.129 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.946 -1.521 -0.084 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.105 -0.622 2.559 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.178 0.585 2.814 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.834 -0.016 1.175 1.00 0.00 H new ATOM 556 N PHE A 31 6.201 -1.366 0.853 1.00 0.00 N ATOM 557 CA PHE A 31 7.560 -0.792 0.647 1.00 0.00 C ATOM 558 C PHE A 31 7.798 -0.558 -0.864 1.00 0.00 C ATOM 559 O PHE A 31 7.557 -1.447 -1.656 1.00 0.00 O ATOM 560 CB PHE A 31 8.607 -1.780 1.186 1.00 0.00 C ATOM 561 CG PHE A 31 9.901 -1.053 1.478 1.00 0.00 C ATOM 562 CD1 PHE A 31 10.115 -0.489 2.742 1.00 0.00 C ATOM 563 CD2 PHE A 31 10.884 -0.946 0.488 1.00 0.00 C ATOM 564 CE1 PHE A 31 11.314 0.183 3.015 1.00 0.00 C ATOM 565 CE2 PHE A 31 12.083 -0.274 0.761 1.00 0.00 C ATOM 566 CZ PHE A 31 12.297 0.289 2.025 1.00 0.00 C ATOM 0 H PHE A 31 5.722 -1.677 0.008 1.00 0.00 H new ATOM 0 HA PHE A 31 7.644 0.158 1.175 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.236 -2.258 2.093 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.781 -2.572 0.457 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.356 -0.572 3.506 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.719 -1.381 -0.486 1.00 0.00 H new ATOM 0 HE1 PHE A 31 11.479 0.619 3.989 1.00 0.00 H new ATOM 0 HE2 PHE A 31 12.842 -0.190 -0.003 1.00 0.00 H new ATOM 0 HZ PHE A 31 13.222 0.806 2.236 1.00 0.00 H new ATOM 576 N PRO A 32 8.277 0.606 -1.285 1.00 0.00 N ATOM 577 CA PRO A 32 8.613 1.778 -0.408 1.00 0.00 C ATOM 578 C PRO A 32 7.344 2.451 0.153 1.00 0.00 C ATOM 579 O PRO A 32 6.263 2.273 -0.372 1.00 0.00 O ATOM 580 CB PRO A 32 9.378 2.745 -1.348 1.00 0.00 C ATOM 581 CG PRO A 32 9.667 1.956 -2.591 1.00 0.00 C ATOM 582 CD PRO A 32 8.561 0.915 -2.689 1.00 0.00 C ATOM 0 HA PRO A 32 9.197 1.483 0.464 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.779 3.627 -1.574 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.300 3.096 -0.883 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.676 2.601 -3.470 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.647 1.481 -2.534 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.683 1.306 -3.202 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.885 0.032 -3.240 1.00 0.00 H new ATOM 590 N PRO A 33 7.474 3.216 1.208 1.00 0.00 N ATOM 591 CA PRO A 33 6.314 3.919 1.836 1.00 0.00 C ATOM 592 C PRO A 33 5.870 5.141 1.013 1.00 0.00 C ATOM 593 O PRO A 33 6.625 5.661 0.217 1.00 0.00 O ATOM 594 CB PRO A 33 6.866 4.350 3.200 1.00 0.00 C ATOM 595 CG PRO A 33 8.331 4.544 2.969 1.00 0.00 C ATOM 596 CD PRO A 33 8.734 3.499 1.922 1.00 0.00 C ATOM 0 HA PRO A 33 5.429 3.287 1.904 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.394 5.269 3.546 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.681 3.591 3.960 1.00 0.00 H new ATOM 0 HG2 PRO A 33 8.540 5.553 2.614 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.893 4.408 3.893 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.499 3.883 1.247 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.141 2.601 2.388 1.00 0.00 H new ATOM 604 N PRO A 34 4.657 5.602 1.209 1.00 0.00 N ATOM 605 CA PRO A 34 4.120 6.786 0.475 1.00 0.00 C ATOM 606 C PRO A 34 4.698 8.099 1.019 1.00 0.00 C ATOM 607 O PRO A 34 5.333 8.123 2.054 1.00 0.00 O ATOM 608 CB PRO A 34 2.610 6.708 0.736 1.00 0.00 C ATOM 609 CG PRO A 34 2.498 6.047 2.071 1.00 0.00 C ATOM 610 CD PRO A 34 3.661 5.051 2.148 1.00 0.00 C ATOM 0 HA PRO A 34 4.378 6.774 -0.584 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.156 7.699 0.744 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.102 6.131 -0.037 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.558 6.780 2.876 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.540 5.537 2.175 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.061 4.980 3.160 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.349 4.048 1.857 1.00 0.00 H new ATOM 618 N VAL A 35 4.480 9.190 0.333 1.00 0.00 N ATOM 619 CA VAL A 35 5.017 10.495 0.824 1.00 0.00 C ATOM 620 C VAL A 35 4.013 11.121 1.796 1.00 0.00 C ATOM 621 O VAL A 35 2.832 11.224 1.510 1.00 0.00 O ATOM 622 CB VAL A 35 5.262 11.440 -0.366 1.00 0.00 C ATOM 623 CG1 VAL A 35 4.066 11.402 -1.317 1.00 0.00 C ATOM 624 CG2 VAL A 35 5.469 12.878 0.136 1.00 0.00 C ATOM 0 H VAL A 35 3.956 9.235 -0.541 1.00 0.00 H new ATOM 0 HA VAL A 35 5.963 10.330 1.340 1.00 0.00 H new ATOM 0 HB VAL A 35 6.156 11.111 -0.895 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.247 12.073 -2.156 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.928 10.386 -1.688 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.169 11.719 -0.786 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.642 13.539 -0.714 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.581 13.206 0.676 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.331 12.910 0.802 1.00 0.00 H new ATOM 634 N LYS A 36 4.482 11.542 2.938 1.00 0.00 N ATOM 635 CA LYS A 36 3.590 12.172 3.937 1.00 0.00 C ATOM 636 C LYS A 36 3.327 13.619 3.521 1.00 0.00 C ATOM 637 O LYS A 36 3.874 14.545 4.084 1.00 0.00 O ATOM 638 CB LYS A 36 4.283 12.146 5.301 1.00 0.00 C ATOM 639 CG LYS A 36 4.548 10.689 5.748 1.00 0.00 C ATOM 640 CD LYS A 36 5.934 10.219 5.281 1.00 0.00 C ATOM 641 CE LYS A 36 6.258 8.873 5.932 1.00 0.00 C ATOM 642 NZ LYS A 36 6.512 9.073 7.387 1.00 0.00 N ATOM 0 H LYS A 36 5.460 11.473 3.220 1.00 0.00 H new ATOM 0 HA LYS A 36 2.645 11.633 3.997 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.224 12.693 5.247 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.662 12.652 6.040 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.482 10.619 6.834 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.780 10.033 5.339 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.952 10.124 4.195 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.690 10.957 5.549 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.430 8.179 5.789 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.133 8.428 5.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.092 8.289 7.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.016 9.971 7.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.606 9.098 7.897 1.00 0.00 H new ATOM 656 N ASP A 37 2.504 13.818 2.529 1.00 0.00 N ATOM 657 CA ASP A 37 2.217 15.204 2.067 1.00 0.00 C ATOM 658 C ASP A 37 1.497 15.986 3.170 1.00 0.00 C ATOM 659 O ASP A 37 0.344 16.347 3.040 1.00 0.00 O ATOM 660 CB ASP A 37 1.347 15.146 0.808 1.00 0.00 C ATOM 661 CG ASP A 37 1.813 13.988 -0.074 1.00 0.00 C ATOM 662 OD1 ASP A 37 2.764 14.183 -0.812 1.00 0.00 O ATOM 663 OD2 ASP A 37 1.214 12.929 0.004 1.00 0.00 O ATOM 0 H ASP A 37 2.018 13.081 2.019 1.00 0.00 H new ATOM 0 HA ASP A 37 3.154 15.712 1.836 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.300 15.012 1.081 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.416 16.086 0.261 1.00 0.00 H new ATOM 668 N GLY A 38 2.177 16.256 4.250 1.00 0.00 N ATOM 669 CA GLY A 38 1.551 17.020 5.364 1.00 0.00 C ATOM 670 C GLY A 38 0.595 16.115 6.137 1.00 0.00 C ATOM 671 O GLY A 38 0.759 15.888 7.320 1.00 0.00 O ATOM 0 H GLY A 38 3.145 15.978 4.409 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.322 17.405 6.032 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.012 17.881 4.969 1.00 0.00 H new ATOM 675 N ARG A 39 -0.406 15.598 5.477 1.00 0.00 N ATOM 676 CA ARG A 39 -1.390 14.705 6.167 1.00 0.00 C ATOM 677 C ARG A 39 -1.829 13.578 5.226 1.00 0.00 C ATOM 678 O ARG A 39 -2.263 12.531 5.664 1.00 0.00 O ATOM 679 CB ARG A 39 -2.625 15.520 6.569 1.00 0.00 C ATOM 680 CG ARG A 39 -2.199 16.785 7.329 1.00 0.00 C ATOM 681 CD ARG A 39 -3.376 17.328 8.150 1.00 0.00 C ATOM 682 NE ARG A 39 -4.650 17.219 7.364 1.00 0.00 N ATOM 683 CZ ARG A 39 -4.773 17.760 6.182 1.00 0.00 C ATOM 684 NH1 ARG A 39 -3.845 18.552 5.717 1.00 0.00 N ATOM 685 NH2 ARG A 39 -5.852 17.546 5.480 1.00 0.00 N ATOM 0 H ARG A 39 -0.588 15.755 4.486 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.917 14.278 7.051 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.194 15.794 5.681 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.282 14.915 7.194 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.360 16.558 7.987 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.856 17.543 6.625 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.466 16.771 9.082 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.193 18.369 8.417 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.439 16.710 7.763 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.017 18.752 6.278 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.948 18.971 4.793 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.596 16.958 5.855 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.951 17.967 4.556 1.00 0.00 H new ATOM 699 N GLU A 40 -1.732 13.782 3.938 1.00 0.00 N ATOM 700 CA GLU A 40 -2.162 12.719 2.979 1.00 0.00 C ATOM 701 C GLU A 40 -1.006 11.759 2.701 1.00 0.00 C ATOM 702 O GLU A 40 0.099 11.925 3.180 1.00 0.00 O ATOM 703 CB GLU A 40 -2.619 13.372 1.658 1.00 0.00 C ATOM 704 CG GLU A 40 -4.123 13.643 1.704 1.00 0.00 C ATOM 705 CD GLU A 40 -4.508 14.595 0.569 1.00 0.00 C ATOM 706 OE1 GLU A 40 -3.685 14.803 -0.307 1.00 0.00 O ATOM 707 OE2 GLU A 40 -5.619 15.098 0.597 1.00 0.00 O ATOM 0 H GLU A 40 -1.375 14.636 3.509 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.989 12.160 3.417 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.078 14.304 1.497 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.384 12.718 0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.674 12.707 1.610 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.395 14.078 2.666 1.00 0.00 H new ATOM 714 N TYR A 41 -1.275 10.750 1.918 1.00 0.00 N ATOM 715 CA TYR A 41 -0.228 9.746 1.573 1.00 0.00 C ATOM 716 C TYR A 41 -0.395 9.341 0.111 1.00 0.00 C ATOM 717 O TYR A 41 -1.317 8.635 -0.245 1.00 0.00 O ATOM 718 CB TYR A 41 -0.401 8.517 2.467 1.00 0.00 C ATOM 719 CG TYR A 41 -0.408 8.958 3.910 1.00 0.00 C ATOM 720 CD1 TYR A 41 0.761 9.465 4.482 1.00 0.00 C ATOM 721 CD2 TYR A 41 -1.580 8.867 4.673 1.00 0.00 C ATOM 722 CE1 TYR A 41 0.764 9.884 5.816 1.00 0.00 C ATOM 723 CE2 TYR A 41 -1.577 9.287 6.009 1.00 0.00 C ATOM 724 CZ TYR A 41 -0.406 9.796 6.581 1.00 0.00 C ATOM 725 OH TYR A 41 -0.402 10.210 7.897 1.00 0.00 O ATOM 0 H TYR A 41 -2.188 10.576 1.497 1.00 0.00 H new ATOM 0 HA TYR A 41 0.764 10.170 1.725 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.332 8.003 2.225 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.409 7.808 2.294 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.664 9.533 3.893 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.484 8.474 4.232 1.00 0.00 H new ATOM 0 HE1 TYR A 41 1.669 10.276 6.257 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.479 9.218 6.598 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.294 10.082 8.283 1.00 0.00 H new ATOM 735 N LEU A 42 0.489 9.781 -0.745 1.00 0.00 N ATOM 736 CA LEU A 42 0.376 9.417 -2.192 1.00 0.00 C ATOM 737 C LEU A 42 1.176 8.140 -2.447 1.00 0.00 C ATOM 738 O LEU A 42 2.321 8.025 -2.057 1.00 0.00 O ATOM 739 CB LEU A 42 0.929 10.559 -3.057 1.00 0.00 C ATOM 740 CG LEU A 42 -0.011 11.784 -2.992 1.00 0.00 C ATOM 741 CD1 LEU A 42 0.785 13.069 -3.250 1.00 0.00 C ATOM 742 CD2 LEU A 42 -1.115 11.662 -4.055 1.00 0.00 C ATOM 0 H LEU A 42 1.283 10.375 -0.508 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.670 9.252 -2.450 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.925 10.837 -2.711 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.032 10.225 -4.090 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.461 11.821 -2.000 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.115 13.928 -3.202 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.563 13.173 -2.494 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.244 13.021 -4.238 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.771 12.531 -4.000 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.663 11.612 -5.045 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.695 10.757 -3.875 1.00 0.00 H new ATOM 754 N PHE A 43 0.576 7.173 -3.092 1.00 0.00 N ATOM 755 CA PHE A 43 1.291 5.891 -3.368 1.00 0.00 C ATOM 756 C PHE A 43 1.920 5.939 -4.761 1.00 0.00 C ATOM 757 O PHE A 43 1.678 6.846 -5.534 1.00 0.00 O ATOM 758 CB PHE A 43 0.287 4.732 -3.286 1.00 0.00 C ATOM 759 CG PHE A 43 0.022 4.406 -1.834 1.00 0.00 C ATOM 760 CD1 PHE A 43 -0.860 5.199 -1.085 1.00 0.00 C ATOM 761 CD2 PHE A 43 0.675 3.324 -1.230 1.00 0.00 C ATOM 762 CE1 PHE A 43 -1.083 4.905 0.265 1.00 0.00 C ATOM 763 CE2 PHE A 43 0.445 3.030 0.119 1.00 0.00 C ATOM 764 CZ PHE A 43 -0.434 3.822 0.866 1.00 0.00 C ATOM 0 H PHE A 43 -0.382 7.216 -3.441 1.00 0.00 H new ATOM 0 HA PHE A 43 2.081 5.743 -2.631 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.643 5.004 -3.786 1.00 0.00 H new ATOM 0 HB3 PHE A 43 0.681 3.856 -3.802 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.365 6.033 -1.548 1.00 0.00 H new ATOM 0 HD2 PHE A 43 1.357 2.716 -1.806 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.759 5.517 0.845 1.00 0.00 H new ATOM 0 HE2 PHE A 43 0.945 2.193 0.583 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.611 3.597 1.907 1.00 0.00 H new ATOM 774 N HIS A 44 2.735 4.970 -5.083 1.00 0.00 N ATOM 775 CA HIS A 44 3.398 4.948 -6.422 1.00 0.00 C ATOM 776 C HIS A 44 3.549 3.496 -6.884 1.00 0.00 C ATOM 777 O HIS A 44 3.594 2.582 -6.086 1.00 0.00 O ATOM 778 CB HIS A 44 4.780 5.600 -6.308 1.00 0.00 C ATOM 779 CG HIS A 44 5.531 5.441 -7.602 1.00 0.00 C ATOM 780 ND1 HIS A 44 4.888 5.361 -8.827 1.00 0.00 N ATOM 781 CD2 HIS A 44 6.873 5.347 -7.876 1.00 0.00 C ATOM 782 CE1 HIS A 44 5.835 5.225 -9.774 1.00 0.00 C ATOM 783 NE2 HIS A 44 7.063 5.211 -9.248 1.00 0.00 N ATOM 0 H HIS A 44 2.972 4.188 -4.473 1.00 0.00 H new ATOM 0 HA HIS A 44 2.796 5.498 -7.145 1.00 0.00 H new ATOM 0 HB2 HIS A 44 4.674 6.658 -6.067 1.00 0.00 H new ATOM 0 HB3 HIS A 44 5.341 5.142 -5.493 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.662 5.374 -7.139 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.627 5.138 -10.830 1.00 0.00 H new ATOM 0 HE2 HIS A 44 7.949 5.120 -9.745 1.00 0.00 H new ATOM 791 N GLU A 45 3.625 3.279 -8.169 1.00 0.00 N ATOM 792 CA GLU A 45 3.773 1.889 -8.688 1.00 0.00 C ATOM 793 C GLU A 45 4.852 1.152 -7.885 1.00 0.00 C ATOM 794 O GLU A 45 4.789 -0.046 -7.695 1.00 0.00 O ATOM 795 CB GLU A 45 4.172 1.946 -10.171 1.00 0.00 C ATOM 796 CG GLU A 45 4.621 0.563 -10.664 1.00 0.00 C ATOM 797 CD GLU A 45 3.592 -0.495 -10.258 1.00 0.00 C ATOM 798 OE1 GLU A 45 2.429 -0.318 -10.583 1.00 0.00 O ATOM 799 OE2 GLU A 45 3.984 -1.464 -9.629 1.00 0.00 O ATOM 0 H GLU A 45 3.591 4.006 -8.883 1.00 0.00 H new ATOM 0 HA GLU A 45 2.828 1.355 -8.586 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.328 2.294 -10.767 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.978 2.666 -10.309 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.736 0.574 -11.748 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.595 0.316 -10.242 1.00 0.00 H new ATOM 806 N SER A 46 5.842 1.860 -7.421 1.00 0.00 N ATOM 807 CA SER A 46 6.930 1.204 -6.640 1.00 0.00 C ATOM 808 C SER A 46 6.376 0.649 -5.323 1.00 0.00 C ATOM 809 O SER A 46 6.934 -0.263 -4.747 1.00 0.00 O ATOM 810 CB SER A 46 8.026 2.228 -6.338 1.00 0.00 C ATOM 811 OG SER A 46 9.052 1.606 -5.577 1.00 0.00 O ATOM 0 H SER A 46 5.946 2.867 -7.548 1.00 0.00 H new ATOM 0 HA SER A 46 7.342 0.382 -7.226 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.436 2.624 -7.267 1.00 0.00 H new ATOM 0 HB3 SER A 46 7.610 3.072 -5.788 1.00 0.00 H new ATOM 0 HG SER A 46 9.877 2.130 -5.651 1.00 0.00 H new ATOM 817 N ALA A 47 5.289 1.187 -4.839 1.00 0.00 N ATOM 818 CA ALA A 47 4.720 0.677 -3.562 1.00 0.00 C ATOM 819 C ALA A 47 4.041 -0.667 -3.813 1.00 0.00 C ATOM 820 O ALA A 47 3.369 -0.859 -4.805 1.00 0.00 O ATOM 821 CB ALA A 47 3.695 1.673 -3.018 1.00 0.00 C ATOM 0 H ALA A 47 4.774 1.954 -5.271 1.00 0.00 H new ATOM 0 HA ALA A 47 5.521 0.553 -2.833 1.00 0.00 H new ATOM 0 HB1 ALA A 47 3.281 1.295 -2.083 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.180 2.633 -2.839 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.892 1.802 -3.744 1.00 0.00 H new ATOM 827 N VAL A 48 4.209 -1.599 -2.916 1.00 0.00 N ATOM 828 CA VAL A 48 3.572 -2.937 -3.092 1.00 0.00 C ATOM 829 C VAL A 48 3.304 -3.545 -1.716 1.00 0.00 C ATOM 830 O VAL A 48 4.080 -3.386 -0.795 1.00 0.00 O ATOM 831 CB VAL A 48 4.521 -3.857 -3.853 1.00 0.00 C ATOM 832 CG1 VAL A 48 4.835 -3.261 -5.229 1.00 0.00 C ATOM 833 CG2 VAL A 48 5.814 -4.006 -3.050 1.00 0.00 C ATOM 0 H VAL A 48 4.762 -1.492 -2.065 1.00 0.00 H new ATOM 0 HA VAL A 48 2.640 -2.826 -3.646 1.00 0.00 H new ATOM 0 HB VAL A 48 4.054 -4.832 -3.990 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.513 -3.924 -5.766 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.911 -3.149 -5.797 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.304 -2.285 -5.104 1.00 0.00 H new ATOM 0 HG21 VAL A 48 6.501 -4.662 -3.585 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.275 -3.027 -2.919 1.00 0.00 H new ATOM 0 HG23 VAL A 48 5.589 -4.435 -2.074 1.00 0.00 H new ATOM 843 N LYS A 49 2.215 -4.247 -1.566 1.00 0.00 N ATOM 844 CA LYS A 49 1.910 -4.869 -0.245 1.00 0.00 C ATOM 845 C LYS A 49 2.695 -6.176 -0.113 1.00 0.00 C ATOM 846 O LYS A 49 2.572 -7.073 -0.923 1.00 0.00 O ATOM 847 CB LYS A 49 0.400 -5.139 -0.138 1.00 0.00 C ATOM 848 CG LYS A 49 -0.049 -6.172 -1.203 1.00 0.00 C ATOM 849 CD LYS A 49 -0.187 -7.570 -0.571 1.00 0.00 C ATOM 850 CE LYS A 49 -0.100 -8.642 -1.660 1.00 0.00 C ATOM 851 NZ LYS A 49 1.299 -8.721 -2.165 1.00 0.00 N ATOM 0 H LYS A 49 1.525 -4.417 -2.298 1.00 0.00 H new ATOM 0 HA LYS A 49 2.202 -4.194 0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.162 -5.510 0.859 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.151 -4.208 -0.272 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.001 -5.866 -1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.676 -6.204 -2.016 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.599 -7.724 0.168 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.138 -7.649 -0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.409 -9.608 -1.261 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -0.780 -8.402 -2.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.336 -8.364 -3.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.919 -8.144 -1.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.620 -9.710 -2.146 1.00 0.00 H new ATOM 865 N VAL A 50 3.514 -6.281 0.899 1.00 0.00 N ATOM 866 CA VAL A 50 4.324 -7.522 1.090 1.00 0.00 C ATOM 867 C VAL A 50 3.537 -8.514 1.946 1.00 0.00 C ATOM 868 O VAL A 50 2.586 -8.158 2.614 1.00 0.00 O ATOM 869 CB VAL A 50 5.643 -7.183 1.795 1.00 0.00 C ATOM 870 CG1 VAL A 50 6.582 -8.392 1.744 1.00 0.00 C ATOM 871 CG2 VAL A 50 6.320 -5.992 1.104 1.00 0.00 C ATOM 0 H VAL A 50 3.658 -5.559 1.605 1.00 0.00 H new ATOM 0 HA VAL A 50 4.539 -7.962 0.116 1.00 0.00 H new ATOM 0 HB VAL A 50 5.429 -6.925 2.832 1.00 0.00 H new ATOM 0 HG11 VAL A 50 7.518 -8.147 2.246 1.00 0.00 H new ATOM 0 HG12 VAL A 50 6.112 -9.239 2.245 1.00 0.00 H new ATOM 0 HG13 VAL A 50 6.785 -8.652 0.705 1.00 0.00 H new ATOM 0 HG21 VAL A 50 7.256 -5.760 1.613 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.525 -6.244 0.064 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.660 -5.125 1.144 1.00 0.00 H new