USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 484 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 2 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 4 THR OG1 : rot -11:sc= 0.422 USER MOD Single : A 1 MET CE :methyl 158:sc= -0.0796 (180deg=-1.19) USER MOD Single : A 1 MET N :NH3+ -170:sc= -0.042 (180deg=-0.228) USER MOD Single : A 6 GLN : amide:sc= -5.85! C(o=-5.9!,f=-7.4!) USER MOD Single : A 9 ASN : amide:sc= -4.33! K(o=-4.3!,f=-5.1) USER MOD Single : A 12 GLN : amide:sc= -0.215 X(o=-0.21,f=-0.075) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -7:sc= 0.0336 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HE2:sc= -0.896 K(o=-0.9,f=-4.2!) USER MOD Single : A 46 SER OG : rot -23:sc= 0.5 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.168 X(o=-0.17,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.175 9.644 -13.677 1.00 0.00 N ATOM 2 CA MET A 1 0.514 8.509 -14.354 1.00 0.00 C ATOM 3 C MET A 1 0.790 7.403 -13.335 1.00 0.00 C ATOM 4 O MET A 1 0.895 6.241 -13.678 1.00 0.00 O ATOM 5 CB MET A 1 1.834 8.998 -14.954 1.00 0.00 C ATOM 6 CG MET A 1 2.532 7.843 -15.677 1.00 0.00 C ATOM 7 SD MET A 1 3.807 8.505 -16.780 1.00 0.00 S ATOM 8 CE MET A 1 4.738 9.429 -15.533 1.00 0.00 C ATOM 0 H1 MET A 1 -0.514 10.320 -14.391 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.983 9.283 -13.130 1.00 0.00 H new ATOM 0 H3 MET A 1 0.491 10.122 -13.037 1.00 0.00 H new ATOM 0 HA MET A 1 -0.120 8.118 -15.150 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.647 9.816 -15.650 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.479 9.390 -14.168 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.980 7.164 -14.952 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.806 7.265 -16.249 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.756 9.593 -15.886 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.256 10.391 -15.357 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.764 8.861 -14.603 1.00 0.00 H new ATOM 20 N TYR A 2 0.906 7.752 -12.081 1.00 0.00 N ATOM 21 CA TYR A 2 1.169 6.718 -11.037 1.00 0.00 C ATOM 22 C TYR A 2 -0.162 6.160 -10.532 1.00 0.00 C ATOM 23 O TYR A 2 -1.138 6.124 -11.254 1.00 0.00 O ATOM 24 CB TYR A 2 1.946 7.345 -9.875 1.00 0.00 C ATOM 25 CG TYR A 2 1.136 8.459 -9.252 1.00 0.00 C ATOM 26 CD1 TYR A 2 1.091 9.719 -9.862 1.00 0.00 C ATOM 27 CD2 TYR A 2 0.436 8.233 -8.061 1.00 0.00 C ATOM 28 CE1 TYR A 2 0.344 10.750 -9.282 1.00 0.00 C ATOM 29 CE2 TYR A 2 -0.311 9.263 -7.481 1.00 0.00 C ATOM 30 CZ TYR A 2 -0.357 10.523 -8.091 1.00 0.00 C ATOM 31 OH TYR A 2 -1.094 11.540 -7.519 1.00 0.00 O ATOM 0 H TYR A 2 0.830 8.708 -11.734 1.00 0.00 H new ATOM 0 HA TYR A 2 1.761 5.909 -11.464 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.172 6.586 -9.126 1.00 0.00 H new ATOM 0 HB3 TYR A 2 2.900 7.734 -10.232 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.633 9.895 -10.780 1.00 0.00 H new ATOM 0 HD2 TYR A 2 0.473 7.262 -7.590 1.00 0.00 H new ATOM 0 HE1 TYR A 2 0.308 11.721 -9.753 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.852 9.087 -6.563 1.00 0.00 H new ATOM 0 HH TYR A 2 -1.519 11.214 -6.698 1.00 0.00 H new ATOM 41 N LEU A 3 -0.211 5.721 -9.301 1.00 0.00 N ATOM 42 CA LEU A 3 -1.479 5.157 -8.744 1.00 0.00 C ATOM 43 C LEU A 3 -1.670 5.663 -7.314 1.00 0.00 C ATOM 44 O LEU A 3 -0.910 5.342 -6.422 1.00 0.00 O ATOM 45 CB LEU A 3 -1.403 3.623 -8.743 1.00 0.00 C ATOM 46 CG LEU A 3 -1.086 3.100 -10.169 1.00 0.00 C ATOM 47 CD1 LEU A 3 0.425 2.889 -10.338 1.00 0.00 C ATOM 48 CD2 LEU A 3 -1.800 1.761 -10.407 1.00 0.00 C ATOM 0 H LEU A 3 0.577 5.729 -8.653 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.322 5.474 -9.359 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.633 3.290 -8.047 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.348 3.205 -8.397 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.433 3.840 -10.890 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.631 2.522 -11.343 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.944 3.835 -10.184 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.775 2.160 -9.607 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.572 1.401 -11.410 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.459 1.031 -9.673 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.876 1.900 -10.307 1.00 0.00 H new ATOM 60 N THR A 4 -2.680 6.459 -7.094 1.00 0.00 N ATOM 61 CA THR A 4 -2.925 6.998 -5.728 1.00 0.00 C ATOM 62 C THR A 4 -3.438 5.880 -4.816 1.00 0.00 C ATOM 63 O THR A 4 -3.785 4.807 -5.264 1.00 0.00 O ATOM 64 CB THR A 4 -3.969 8.117 -5.805 1.00 0.00 C ATOM 65 OG1 THR A 4 -3.528 9.111 -6.720 1.00 0.00 O ATOM 66 CG2 THR A 4 -4.165 8.747 -4.422 1.00 0.00 C ATOM 0 H THR A 4 -3.348 6.760 -7.804 1.00 0.00 H new ATOM 0 HA THR A 4 -1.994 7.393 -5.321 1.00 0.00 H new ATOM 0 HB THR A 4 -4.917 7.700 -6.144 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.591 8.946 -6.956 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.909 9.541 -4.486 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.507 7.986 -3.721 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.219 9.163 -4.074 1.00 0.00 H new ATOM 74 N LEU A 5 -3.490 6.137 -3.535 1.00 0.00 N ATOM 75 CA LEU A 5 -3.981 5.112 -2.565 1.00 0.00 C ATOM 76 C LEU A 5 -5.224 4.415 -3.124 1.00 0.00 C ATOM 77 O LEU A 5 -5.200 3.247 -3.454 1.00 0.00 O ATOM 78 CB LEU A 5 -4.330 5.825 -1.245 1.00 0.00 C ATOM 79 CG LEU A 5 -5.217 4.942 -0.349 1.00 0.00 C ATOM 80 CD1 LEU A 5 -4.583 3.555 -0.177 1.00 0.00 C ATOM 81 CD2 LEU A 5 -5.372 5.613 1.017 1.00 0.00 C ATOM 0 H LEU A 5 -3.210 7.023 -3.115 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.211 4.360 -2.394 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.413 6.080 -0.714 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.845 6.761 -1.460 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.195 4.822 -0.815 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.220 2.940 0.459 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.477 3.080 -1.152 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.601 3.658 0.285 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.999 4.993 1.658 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.391 5.733 1.477 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.836 6.591 0.891 1.00 0.00 H new ATOM 93 N GLN A 6 -6.311 5.128 -3.194 1.00 0.00 N ATOM 94 CA GLN A 6 -7.590 4.540 -3.690 1.00 0.00 C ATOM 95 C GLN A 6 -7.341 3.590 -4.870 1.00 0.00 C ATOM 96 O GLN A 6 -7.800 2.465 -4.874 1.00 0.00 O ATOM 97 CB GLN A 6 -8.519 5.672 -4.139 1.00 0.00 C ATOM 98 CG GLN A 6 -8.901 6.545 -2.933 1.00 0.00 C ATOM 99 CD GLN A 6 -10.042 5.886 -2.152 1.00 0.00 C ATOM 100 OE1 GLN A 6 -10.594 4.892 -2.581 1.00 0.00 O ATOM 101 NE2 GLN A 6 -10.421 6.402 -1.015 1.00 0.00 N ATOM 0 H GLN A 6 -6.371 6.110 -2.925 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.047 3.970 -2.881 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.026 6.280 -4.897 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.417 5.257 -4.598 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -8.036 6.682 -2.284 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.205 7.535 -3.272 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.958 7.236 -0.654 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.180 5.971 -0.487 1.00 0.00 H new ATOM 110 N GLU A 7 -6.631 4.031 -5.871 1.00 0.00 N ATOM 111 CA GLU A 7 -6.374 3.147 -7.045 1.00 0.00 C ATOM 112 C GLU A 7 -5.301 2.112 -6.693 1.00 0.00 C ATOM 113 O GLU A 7 -5.270 1.026 -7.237 1.00 0.00 O ATOM 114 CB GLU A 7 -5.897 3.996 -8.225 1.00 0.00 C ATOM 115 CG GLU A 7 -7.076 4.785 -8.799 1.00 0.00 C ATOM 116 CD GLU A 7 -7.634 5.722 -7.727 1.00 0.00 C ATOM 117 OE1 GLU A 7 -6.881 6.548 -7.240 1.00 0.00 O ATOM 118 OE2 GLU A 7 -8.806 5.597 -7.411 1.00 0.00 O ATOM 0 H GLU A 7 -6.218 4.962 -5.928 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.295 2.630 -7.314 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.112 4.680 -7.901 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.465 3.357 -8.995 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.754 5.360 -9.667 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.853 4.101 -9.140 1.00 0.00 H new ATOM 125 N TRP A 8 -4.421 2.440 -5.792 1.00 0.00 N ATOM 126 CA TRP A 8 -3.347 1.483 -5.409 1.00 0.00 C ATOM 127 C TRP A 8 -3.964 0.164 -4.938 1.00 0.00 C ATOM 128 O TRP A 8 -3.553 -0.904 -5.346 1.00 0.00 O ATOM 129 CB TRP A 8 -2.530 2.094 -4.274 1.00 0.00 C ATOM 130 CG TRP A 8 -1.299 1.285 -4.040 1.00 0.00 C ATOM 131 CD1 TRP A 8 -0.251 1.192 -4.891 1.00 0.00 C ATOM 132 CD2 TRP A 8 -0.969 0.455 -2.892 1.00 0.00 C ATOM 133 NE1 TRP A 8 0.709 0.373 -4.325 1.00 0.00 N ATOM 134 CE2 TRP A 8 0.311 -0.108 -3.098 1.00 0.00 C ATOM 135 CE3 TRP A 8 -1.646 0.144 -1.700 1.00 0.00 C ATOM 136 CZ2 TRP A 8 0.900 -0.948 -2.159 1.00 0.00 C ATOM 137 CZ3 TRP A 8 -1.055 -0.708 -0.750 1.00 0.00 C ATOM 138 CH2 TRP A 8 0.218 -1.251 -0.981 1.00 0.00 C ATOM 0 H TRP A 8 -4.398 3.334 -5.301 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.708 1.286 -6.270 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.259 3.120 -4.521 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.128 2.133 -3.364 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.177 1.677 -5.853 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.603 0.152 -4.763 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.624 0.561 -1.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.880 -1.363 -2.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.583 -0.945 0.162 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.669 -1.903 -0.247 1.00 0.00 H new ATOM 149 N ASN A 9 -4.943 0.227 -4.078 1.00 0.00 N ATOM 150 CA ASN A 9 -5.578 -1.025 -3.577 1.00 0.00 C ATOM 151 C ASN A 9 -6.571 -1.554 -4.615 1.00 0.00 C ATOM 152 O ASN A 9 -6.600 -2.730 -4.916 1.00 0.00 O ATOM 153 CB ASN A 9 -6.318 -0.732 -2.271 1.00 0.00 C ATOM 154 CG ASN A 9 -7.385 0.337 -2.519 1.00 0.00 C ATOM 155 OD1 ASN A 9 -7.155 1.507 -2.286 1.00 0.00 O ATOM 156 ND2 ASN A 9 -8.549 -0.018 -2.990 1.00 0.00 N ATOM 0 H ASN A 9 -5.331 1.091 -3.700 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.806 -1.774 -3.402 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -6.781 -1.642 -1.891 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -5.615 -0.391 -1.511 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.266 0.687 -3.163 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.742 -1.000 -3.186 1.00 0.00 H new ATOM 163 N ALA A 10 -7.389 -0.696 -5.161 1.00 0.00 N ATOM 164 CA ALA A 10 -8.383 -1.156 -6.173 1.00 0.00 C ATOM 165 C ALA A 10 -7.658 -1.837 -7.337 1.00 0.00 C ATOM 166 O ALA A 10 -8.275 -2.384 -8.230 1.00 0.00 O ATOM 167 CB ALA A 10 -9.168 0.048 -6.698 1.00 0.00 C ATOM 0 H ALA A 10 -7.412 0.302 -4.951 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.068 -1.866 -5.709 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.895 -0.286 -7.438 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.688 0.532 -5.871 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.481 0.757 -7.159 1.00 0.00 H new ATOM 173 N ARG A 11 -6.352 -1.807 -7.336 1.00 0.00 N ATOM 174 CA ARG A 11 -5.582 -2.449 -8.444 1.00 0.00 C ATOM 175 C ARG A 11 -5.291 -3.914 -8.093 1.00 0.00 C ATOM 176 O ARG A 11 -5.097 -4.738 -8.964 1.00 0.00 O ATOM 177 CB ARG A 11 -4.260 -1.689 -8.637 1.00 0.00 C ATOM 178 CG ARG A 11 -4.505 -0.395 -9.449 1.00 0.00 C ATOM 179 CD ARG A 11 -4.268 -0.653 -10.947 1.00 0.00 C ATOM 180 NE ARG A 11 -4.672 -2.049 -11.278 1.00 0.00 N ATOM 181 CZ ARG A 11 -4.825 -2.409 -12.525 1.00 0.00 C ATOM 182 NH1 ARG A 11 -4.620 -1.547 -13.483 1.00 0.00 N ATOM 183 NH2 ARG A 11 -5.182 -3.630 -12.811 1.00 0.00 N ATOM 0 H ARG A 11 -5.783 -1.365 -6.614 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.164 -2.416 -9.365 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.828 -1.443 -7.667 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.540 -2.322 -9.155 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.525 -0.045 -9.290 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.839 0.394 -9.099 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.842 0.055 -11.545 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.217 -0.499 -11.192 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.829 -2.724 -10.530 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.340 -0.592 -13.259 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.739 -1.828 -14.456 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.342 -4.303 -12.062 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.302 -3.912 -13.784 1.00 0.00 H new ATOM 197 N GLN A 12 -5.260 -4.246 -6.831 1.00 0.00 N ATOM 198 CA GLN A 12 -4.981 -5.659 -6.445 1.00 0.00 C ATOM 199 C GLN A 12 -6.203 -6.522 -6.772 1.00 0.00 C ATOM 200 O GLN A 12 -7.309 -6.034 -6.877 1.00 0.00 O ATOM 201 CB GLN A 12 -4.687 -5.736 -4.944 1.00 0.00 C ATOM 202 CG GLN A 12 -3.743 -4.600 -4.547 1.00 0.00 C ATOM 203 CD GLN A 12 -2.477 -4.659 -5.405 1.00 0.00 C ATOM 204 OE1 GLN A 12 -1.613 -5.482 -5.176 1.00 0.00 O ATOM 205 NE2 GLN A 12 -2.330 -3.814 -6.387 1.00 0.00 N ATOM 0 H GLN A 12 -5.415 -3.604 -6.054 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.116 -6.023 -6.999 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.615 -5.666 -4.377 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.237 -6.698 -4.700 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.239 -3.639 -4.679 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.483 -4.682 -3.492 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.056 -3.123 -6.579 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.489 -3.844 -6.964 1.00 0.00 H new ATOM 214 N ARG A 13 -6.009 -7.801 -6.935 1.00 0.00 N ATOM 215 CA ARG A 13 -7.157 -8.695 -7.256 1.00 0.00 C ATOM 216 C ARG A 13 -7.910 -9.038 -5.970 1.00 0.00 C ATOM 217 O ARG A 13 -9.007 -9.559 -6.001 1.00 0.00 O ATOM 218 CB ARG A 13 -6.638 -9.985 -7.892 1.00 0.00 C ATOM 219 CG ARG A 13 -5.702 -9.652 -9.055 1.00 0.00 C ATOM 220 CD ARG A 13 -5.063 -10.940 -9.572 1.00 0.00 C ATOM 221 NE ARG A 13 -3.996 -10.611 -10.558 1.00 0.00 N ATOM 222 CZ ARG A 13 -3.118 -11.516 -10.895 1.00 0.00 C ATOM 223 NH1 ARG A 13 -3.170 -12.706 -10.363 1.00 0.00 N ATOM 224 NH2 ARG A 13 -2.187 -11.229 -11.762 1.00 0.00 N ATOM 0 H ARG A 13 -5.104 -8.266 -6.860 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.827 -8.188 -7.950 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.110 -10.581 -7.148 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.474 -10.587 -8.248 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.257 -9.161 -9.855 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.930 -8.955 -8.728 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.642 -11.507 -8.742 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.820 -11.571 -10.038 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.952 -9.679 -10.970 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.897 -12.929 -9.683 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.484 -13.413 -10.627 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.145 -10.298 -12.176 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.500 -11.936 -12.026 1.00 0.00 H new ATOM 238 N ARG A 14 -7.326 -8.754 -4.834 1.00 0.00 N ATOM 239 CA ARG A 14 -8.007 -9.070 -3.540 1.00 0.00 C ATOM 240 C ARG A 14 -7.608 -8.035 -2.484 1.00 0.00 C ATOM 241 O ARG A 14 -6.971 -8.356 -1.500 1.00 0.00 O ATOM 242 CB ARG A 14 -7.578 -10.462 -3.067 1.00 0.00 C ATOM 243 CG ARG A 14 -8.273 -11.532 -3.912 1.00 0.00 C ATOM 244 CD ARG A 14 -7.883 -12.919 -3.398 1.00 0.00 C ATOM 245 NE ARG A 14 -6.428 -13.147 -3.633 1.00 0.00 N ATOM 246 CZ ARG A 14 -5.811 -14.112 -3.007 1.00 0.00 C ATOM 247 NH1 ARG A 14 -6.466 -14.876 -2.178 1.00 0.00 N ATOM 248 NH2 ARG A 14 -4.537 -14.312 -3.213 1.00 0.00 N ATOM 0 H ARG A 14 -6.408 -8.318 -4.745 1.00 0.00 H new ATOM 0 HA ARG A 14 -9.087 -9.046 -3.685 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.496 -10.567 -3.149 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.833 -10.594 -2.015 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.354 -11.405 -3.862 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.987 -11.427 -4.959 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.107 -13.000 -2.334 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.469 -13.685 -3.907 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.916 -12.550 -4.282 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.461 -14.720 -2.018 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.983 -15.630 -1.689 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.025 -13.714 -3.862 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.054 -15.066 -2.725 1.00 0.00 H new ATOM 262 N PRO A 15 -7.985 -6.800 -2.684 1.00 0.00 N ATOM 263 CA PRO A 15 -7.668 -5.697 -1.735 1.00 0.00 C ATOM 264 C PRO A 15 -8.618 -5.686 -0.532 1.00 0.00 C ATOM 265 O PRO A 15 -9.343 -6.631 -0.291 1.00 0.00 O ATOM 266 CB PRO A 15 -7.858 -4.442 -2.590 1.00 0.00 C ATOM 267 CG PRO A 15 -8.931 -4.812 -3.563 1.00 0.00 C ATOM 268 CD PRO A 15 -8.757 -6.315 -3.842 1.00 0.00 C ATOM 0 HA PRO A 15 -6.670 -5.787 -1.306 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.152 -3.587 -1.981 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.936 -4.167 -3.102 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.919 -4.604 -3.151 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.840 -4.232 -4.482 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.719 -6.821 -3.922 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.226 -6.489 -4.778 1.00 0.00 H new ATOM 276 N ARG A 16 -8.622 -4.620 0.220 1.00 0.00 N ATOM 277 CA ARG A 16 -9.524 -4.538 1.407 1.00 0.00 C ATOM 278 C ARG A 16 -9.867 -3.073 1.683 1.00 0.00 C ATOM 279 O ARG A 16 -9.644 -2.207 0.861 1.00 0.00 O ATOM 280 CB ARG A 16 -8.823 -5.142 2.630 1.00 0.00 C ATOM 281 CG ARG A 16 -8.804 -6.676 2.518 1.00 0.00 C ATOM 282 CD ARG A 16 -8.290 -7.305 3.831 1.00 0.00 C ATOM 283 NE ARG A 16 -7.379 -8.452 3.515 1.00 0.00 N ATOM 284 CZ ARG A 16 -7.720 -9.370 2.648 1.00 0.00 C ATOM 285 NH1 ARG A 16 -8.923 -9.394 2.145 1.00 0.00 N ATOM 286 NH2 ARG A 16 -6.862 -10.296 2.316 1.00 0.00 N ATOM 0 H ARG A 16 -8.038 -3.799 0.064 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.440 -5.095 1.207 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.804 -4.761 2.701 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.340 -4.842 3.541 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.807 -7.043 2.299 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.166 -6.979 1.688 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.759 -6.558 4.421 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.130 -7.650 4.434 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.476 -8.518 3.985 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.608 -8.693 2.427 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.179 -10.114 1.469 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.931 -10.301 2.732 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.123 -11.014 1.640 1.00 0.00 H new ATOM 300 N SER A 17 -10.409 -2.790 2.837 1.00 0.00 N ATOM 301 CA SER A 17 -10.771 -1.384 3.169 1.00 0.00 C ATOM 302 C SER A 17 -9.517 -0.508 3.152 1.00 0.00 C ATOM 303 O SER A 17 -8.415 -0.972 3.376 1.00 0.00 O ATOM 304 CB SER A 17 -11.406 -1.337 4.559 1.00 0.00 C ATOM 305 OG SER A 17 -12.621 -2.073 4.543 1.00 0.00 O ATOM 0 H SER A 17 -10.617 -3.474 3.565 1.00 0.00 H new ATOM 0 HA SER A 17 -11.480 -1.011 2.430 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.723 -1.756 5.298 1.00 0.00 H new ATOM 0 HB3 SER A 17 -11.597 -0.304 4.850 1.00 0.00 H new ATOM 0 HG SER A 17 -13.031 -2.047 5.433 1.00 0.00 H new ATOM 311 N LEU A 18 -9.675 0.758 2.888 1.00 0.00 N ATOM 312 CA LEU A 18 -8.495 1.663 2.855 1.00 0.00 C ATOM 313 C LEU A 18 -7.987 1.886 4.279 1.00 0.00 C ATOM 314 O LEU A 18 -6.813 2.097 4.501 1.00 0.00 O ATOM 315 CB LEU A 18 -8.902 2.996 2.229 1.00 0.00 C ATOM 316 CG LEU A 18 -9.763 2.734 0.990 1.00 0.00 C ATOM 317 CD1 LEU A 18 -10.009 4.053 0.257 1.00 0.00 C ATOM 318 CD2 LEU A 18 -9.041 1.755 0.054 1.00 0.00 C ATOM 0 H LEU A 18 -10.571 1.205 2.694 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.700 1.215 2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.457 3.595 2.951 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.015 3.568 1.955 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.715 2.301 1.296 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.622 3.870 -0.626 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.526 4.747 0.920 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.055 4.484 -0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.657 1.572 -0.826 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.087 2.183 -0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.865 0.815 0.576 1.00 0.00 H new ATOM 330 N GLU A 19 -8.855 1.824 5.250 1.00 0.00 N ATOM 331 CA GLU A 19 -8.398 2.013 6.652 1.00 0.00 C ATOM 332 C GLU A 19 -7.555 0.805 7.039 1.00 0.00 C ATOM 333 O GLU A 19 -6.638 0.897 7.829 1.00 0.00 O ATOM 334 CB GLU A 19 -9.606 2.126 7.584 1.00 0.00 C ATOM 335 CG GLU A 19 -10.613 3.119 6.999 1.00 0.00 C ATOM 336 CD GLU A 19 -11.735 3.361 8.010 1.00 0.00 C ATOM 337 OE1 GLU A 19 -12.300 2.388 8.483 1.00 0.00 O ATOM 338 OE2 GLU A 19 -12.010 4.515 8.296 1.00 0.00 O ATOM 0 H GLU A 19 -9.854 1.652 5.134 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.811 2.927 6.738 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.074 1.150 7.710 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.286 2.456 8.572 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.116 4.059 6.759 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.025 2.730 6.068 1.00 0.00 H new ATOM 345 N THR A 20 -7.842 -0.328 6.461 1.00 0.00 N ATOM 346 CA THR A 20 -7.037 -1.533 6.772 1.00 0.00 C ATOM 347 C THR A 20 -5.627 -1.286 6.234 1.00 0.00 C ATOM 348 O THR A 20 -4.644 -1.690 6.824 1.00 0.00 O ATOM 349 CB THR A 20 -7.677 -2.760 6.098 1.00 0.00 C ATOM 350 OG1 THR A 20 -8.743 -3.234 6.909 1.00 0.00 O ATOM 351 CG2 THR A 20 -6.645 -3.880 5.917 1.00 0.00 C ATOM 0 H THR A 20 -8.597 -0.468 5.790 1.00 0.00 H new ATOM 0 HA THR A 20 -6.997 -1.723 7.845 1.00 0.00 H new ATOM 0 HB THR A 20 -8.050 -2.466 5.117 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.156 -4.015 6.484 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.119 -4.737 5.439 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.826 -3.523 5.292 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.256 -4.177 6.891 1.00 0.00 H new ATOM 359 N VAL A 21 -5.523 -0.600 5.126 1.00 0.00 N ATOM 360 CA VAL A 21 -4.178 -0.303 4.565 1.00 0.00 C ATOM 361 C VAL A 21 -3.438 0.621 5.537 1.00 0.00 C ATOM 362 O VAL A 21 -2.250 0.491 5.745 1.00 0.00 O ATOM 363 CB VAL A 21 -4.323 0.382 3.200 1.00 0.00 C ATOM 364 CG1 VAL A 21 -2.968 0.939 2.752 1.00 0.00 C ATOM 365 CG2 VAL A 21 -4.812 -0.639 2.171 1.00 0.00 C ATOM 0 H VAL A 21 -6.310 -0.235 4.589 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.617 -1.228 4.432 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.040 1.198 3.282 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.077 1.424 1.782 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.613 1.665 3.483 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.248 0.124 2.671 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.916 -0.155 1.200 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.091 -1.453 2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.777 -1.037 2.484 1.00 0.00 H new ATOM 375 N ARG A 22 -4.128 1.552 6.142 1.00 0.00 N ATOM 376 CA ARG A 22 -3.441 2.462 7.098 1.00 0.00 C ATOM 377 C ARG A 22 -2.706 1.616 8.139 1.00 0.00 C ATOM 378 O ARG A 22 -1.605 1.931 8.547 1.00 0.00 O ATOM 379 CB ARG A 22 -4.470 3.357 7.792 1.00 0.00 C ATOM 380 CG ARG A 22 -5.093 4.306 6.766 1.00 0.00 C ATOM 381 CD ARG A 22 -5.973 5.328 7.485 1.00 0.00 C ATOM 382 NE ARG A 22 -5.115 6.257 8.271 1.00 0.00 N ATOM 383 CZ ARG A 22 -5.607 7.380 8.716 1.00 0.00 C ATOM 384 NH1 ARG A 22 -6.847 7.694 8.458 1.00 0.00 N ATOM 385 NH2 ARG A 22 -4.859 8.189 9.414 1.00 0.00 N ATOM 0 H ARG A 22 -5.126 1.719 6.016 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.730 3.092 6.563 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.245 2.747 8.256 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.993 3.928 8.589 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.310 4.816 6.204 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.686 3.742 6.046 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.565 5.888 6.761 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.675 4.819 8.145 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.143 6.015 8.461 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.430 7.062 7.909 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.234 8.572 8.805 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.889 7.944 9.612 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.244 9.067 9.762 1.00 0.00 H new ATOM 399 N ARG A 23 -3.303 0.534 8.563 1.00 0.00 N ATOM 400 CA ARG A 23 -2.641 -0.341 9.565 1.00 0.00 C ATOM 401 C ARG A 23 -1.416 -0.986 8.913 1.00 0.00 C ATOM 402 O ARG A 23 -0.400 -1.190 9.545 1.00 0.00 O ATOM 403 CB ARG A 23 -3.625 -1.437 10.027 1.00 0.00 C ATOM 404 CG ARG A 23 -4.483 -0.946 11.213 1.00 0.00 C ATOM 405 CD ARG A 23 -5.593 0.016 10.726 1.00 0.00 C ATOM 406 NE ARG A 23 -5.669 1.214 11.627 1.00 0.00 N ATOM 407 CZ ARG A 23 -5.676 1.089 12.929 1.00 0.00 C ATOM 408 NH1 ARG A 23 -5.708 -0.093 13.481 1.00 0.00 N ATOM 409 NH2 ARG A 23 -5.681 2.154 13.683 1.00 0.00 N ATOM 0 H ARG A 23 -4.224 0.220 8.256 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.336 0.246 10.431 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.273 -1.722 9.198 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.071 -2.329 10.319 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.932 -1.799 11.721 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.850 -0.439 11.941 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.388 0.333 9.703 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.553 -0.500 10.713 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.716 2.146 11.215 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.728 -0.929 12.896 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.713 -0.181 14.497 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.679 3.081 13.257 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.686 2.060 14.699 1.00 0.00 H new ATOM 423 N TRP A 24 -1.507 -1.317 7.653 1.00 0.00 N ATOM 424 CA TRP A 24 -0.347 -1.957 6.979 1.00 0.00 C ATOM 425 C TRP A 24 0.874 -1.051 7.120 1.00 0.00 C ATOM 426 O TRP A 24 1.925 -1.468 7.566 1.00 0.00 O ATOM 427 CB TRP A 24 -0.643 -2.172 5.494 1.00 0.00 C ATOM 428 CG TRP A 24 -1.835 -3.065 5.311 1.00 0.00 C ATOM 429 CD1 TRP A 24 -2.578 -3.622 6.300 1.00 0.00 C ATOM 430 CD2 TRP A 24 -2.424 -3.513 4.060 1.00 0.00 C ATOM 431 NE1 TRP A 24 -3.585 -4.380 5.728 1.00 0.00 N ATOM 432 CE2 TRP A 24 -3.531 -4.344 4.349 1.00 0.00 C ATOM 433 CE3 TRP A 24 -2.105 -3.277 2.714 1.00 0.00 C ATOM 434 CZ2 TRP A 24 -4.295 -4.923 3.334 1.00 0.00 C ATOM 435 CZ3 TRP A 24 -2.870 -3.857 1.688 1.00 0.00 C ATOM 436 CH2 TRP A 24 -3.963 -4.678 1.998 1.00 0.00 C ATOM 0 H TRP A 24 -2.329 -1.172 7.067 1.00 0.00 H new ATOM 0 HA TRP A 24 -0.156 -2.924 7.444 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.826 -1.211 5.012 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.226 -2.613 5.006 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.411 -3.495 7.359 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -4.282 -4.901 6.260 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -1.265 -2.645 2.465 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.136 -5.555 3.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.615 -3.669 0.656 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.548 -5.121 1.206 1.00 0.00 H new ATOM 447 N VAL A 25 0.744 0.188 6.734 1.00 0.00 N ATOM 448 CA VAL A 25 1.896 1.126 6.837 1.00 0.00 C ATOM 449 C VAL A 25 2.364 1.205 8.292 1.00 0.00 C ATOM 450 O VAL A 25 3.544 1.287 8.566 1.00 0.00 O ATOM 451 CB VAL A 25 1.465 2.518 6.367 1.00 0.00 C ATOM 452 CG1 VAL A 25 2.623 3.501 6.552 1.00 0.00 C ATOM 453 CG2 VAL A 25 1.079 2.459 4.888 1.00 0.00 C ATOM 0 H VAL A 25 -0.111 0.591 6.351 1.00 0.00 H new ATOM 0 HA VAL A 25 2.712 0.766 6.211 1.00 0.00 H new ATOM 0 HB VAL A 25 0.609 2.851 6.954 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.316 4.492 6.217 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.900 3.543 7.605 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.479 3.169 5.965 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.772 3.450 4.552 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.935 2.126 4.301 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.254 1.759 4.755 1.00 0.00 H new ATOM 463 N ARG A 26 1.455 1.178 9.229 1.00 0.00 N ATOM 464 CA ARG A 26 1.872 1.249 10.659 1.00 0.00 C ATOM 465 C ARG A 26 2.916 0.165 10.928 1.00 0.00 C ATOM 466 O ARG A 26 3.966 0.423 11.483 1.00 0.00 O ATOM 467 CB ARG A 26 0.658 1.034 11.567 1.00 0.00 C ATOM 468 CG ARG A 26 1.073 1.239 13.027 1.00 0.00 C ATOM 469 CD ARG A 26 -0.174 1.384 13.903 1.00 0.00 C ATOM 470 NE ARG A 26 -0.768 2.736 13.701 1.00 0.00 N ATOM 471 CZ ARG A 26 -1.979 2.985 14.118 1.00 0.00 C ATOM 472 NH1 ARG A 26 -2.666 2.053 14.721 1.00 0.00 N ATOM 473 NH2 ARG A 26 -2.503 4.166 13.937 1.00 0.00 N ATOM 0 H ARG A 26 0.450 1.110 9.069 1.00 0.00 H new ATOM 0 HA ARG A 26 2.298 2.230 10.867 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.137 1.731 11.302 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.259 0.029 11.428 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.672 0.394 13.367 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.697 2.128 13.116 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.902 0.613 13.649 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.087 1.242 14.952 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.228 3.466 13.237 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.256 1.130 14.866 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.613 2.247 15.047 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.966 4.896 13.469 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.450 4.359 14.263 1.00 0.00 H new ATOM 487 N GLU A 27 2.638 -1.045 10.530 1.00 0.00 N ATOM 488 CA GLU A 27 3.617 -2.147 10.752 1.00 0.00 C ATOM 489 C GLU A 27 4.714 -2.065 9.689 1.00 0.00 C ATOM 490 O GLU A 27 5.572 -2.921 9.597 1.00 0.00 O ATOM 491 CB GLU A 27 2.903 -3.497 10.650 1.00 0.00 C ATOM 492 CG GLU A 27 1.989 -3.683 11.862 1.00 0.00 C ATOM 493 CD GLU A 27 1.085 -4.897 11.639 1.00 0.00 C ATOM 494 OE1 GLU A 27 1.611 -5.949 11.317 1.00 0.00 O ATOM 495 OE2 GLU A 27 -0.116 -4.753 11.793 1.00 0.00 O ATOM 0 H GLU A 27 1.775 -1.319 10.060 1.00 0.00 H new ATOM 0 HA GLU A 27 4.059 -2.050 11.744 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.319 -3.543 9.731 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.634 -4.304 10.605 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.586 -3.822 12.763 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.384 -2.789 12.015 1.00 0.00 H new ATOM 502 N SER A 28 4.691 -1.035 8.888 1.00 0.00 N ATOM 503 CA SER A 28 5.726 -0.878 7.827 1.00 0.00 C ATOM 504 C SER A 28 5.829 -2.154 6.993 1.00 0.00 C ATOM 505 O SER A 28 6.905 -2.667 6.757 1.00 0.00 O ATOM 506 CB SER A 28 7.078 -0.585 8.471 1.00 0.00 C ATOM 507 OG SER A 28 7.571 -1.765 9.090 1.00 0.00 O ATOM 0 H SER A 28 3.995 -0.290 8.923 1.00 0.00 H new ATOM 0 HA SER A 28 5.440 -0.051 7.177 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.784 -0.234 7.718 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.977 0.211 9.209 1.00 0.00 H new ATOM 0 HG SER A 28 6.882 -2.461 9.062 1.00 0.00 H new ATOM 513 N ARG A 29 4.722 -2.665 6.530 1.00 0.00 N ATOM 514 CA ARG A 29 4.760 -3.900 5.693 1.00 0.00 C ATOM 515 C ARG A 29 4.921 -3.489 4.230 1.00 0.00 C ATOM 516 O ARG A 29 5.636 -4.113 3.472 1.00 0.00 O ATOM 517 CB ARG A 29 3.449 -4.673 5.866 1.00 0.00 C ATOM 518 CG ARG A 29 3.489 -5.471 7.174 1.00 0.00 C ATOM 519 CD ARG A 29 2.174 -6.241 7.357 1.00 0.00 C ATOM 520 NE ARG A 29 1.175 -5.368 8.036 1.00 0.00 N ATOM 521 CZ ARG A 29 -0.088 -5.695 8.024 1.00 0.00 C ATOM 522 NH1 ARG A 29 -0.477 -6.776 7.406 1.00 0.00 N ATOM 523 NH2 ARG A 29 -0.964 -4.939 8.629 1.00 0.00 N ATOM 0 H ARG A 29 3.791 -2.281 6.694 1.00 0.00 H new ATOM 0 HA ARG A 29 5.592 -4.535 5.997 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.606 -3.982 5.876 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.299 -5.346 5.022 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.329 -6.166 7.161 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.646 -4.797 8.016 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.792 -6.564 6.389 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.347 -7.141 7.947 1.00 0.00 H new ATOM 0 HE ARG A 29 1.478 -4.517 8.509 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.206 -7.366 6.932 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.465 -7.031 7.397 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.661 -4.093 9.111 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.951 -5.195 8.620 1.00 0.00 H new ATOM 537 N ILE A 30 4.265 -2.435 3.835 1.00 0.00 N ATOM 538 CA ILE A 30 4.377 -1.968 2.423 1.00 0.00 C ATOM 539 C ILE A 30 5.764 -1.369 2.208 1.00 0.00 C ATOM 540 O ILE A 30 6.388 -0.887 3.132 1.00 0.00 O ATOM 541 CB ILE A 30 3.317 -0.899 2.154 1.00 0.00 C ATOM 542 CG1 ILE A 30 1.951 -1.422 2.601 1.00 0.00 C ATOM 543 CG2 ILE A 30 3.272 -0.574 0.658 1.00 0.00 C ATOM 544 CD1 ILE A 30 0.896 -0.343 2.367 1.00 0.00 C ATOM 0 H ILE A 30 3.654 -1.874 4.429 1.00 0.00 H new ATOM 0 HA ILE A 30 4.225 -2.807 1.744 1.00 0.00 H new ATOM 0 HB ILE A 30 3.567 0.005 2.709 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.695 -2.324 2.045 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.981 -1.695 3.656 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.515 0.188 0.474 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.245 -0.203 0.337 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.024 -1.475 0.097 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.079 -0.713 2.685 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.152 0.547 2.942 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.861 -0.092 1.307 1.00 0.00 H new ATOM 556 N PHE A 31 6.256 -1.390 1.000 1.00 0.00 N ATOM 557 CA PHE A 31 7.608 -0.809 0.750 1.00 0.00 C ATOM 558 C PHE A 31 7.790 -0.558 -0.761 1.00 0.00 C ATOM 559 O PHE A 31 7.424 -1.395 -1.559 1.00 0.00 O ATOM 560 CB PHE A 31 8.671 -1.802 1.231 1.00 0.00 C ATOM 561 CG PHE A 31 10.043 -1.181 1.106 1.00 0.00 C ATOM 562 CD1 PHE A 31 10.720 -1.217 -0.119 1.00 0.00 C ATOM 563 CD2 PHE A 31 10.637 -0.567 2.216 1.00 0.00 C ATOM 564 CE1 PHE A 31 11.989 -0.640 -0.234 1.00 0.00 C ATOM 565 CE2 PHE A 31 11.907 0.010 2.101 1.00 0.00 C ATOM 566 CZ PHE A 31 12.584 -0.026 0.874 1.00 0.00 C ATOM 0 H PHE A 31 5.787 -1.780 0.182 1.00 0.00 H new ATOM 0 HA PHE A 31 7.709 0.134 1.287 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.480 -2.080 2.268 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.621 -2.717 0.641 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.262 -1.690 -0.975 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.115 -0.539 3.161 1.00 0.00 H new ATOM 0 HE1 PHE A 31 12.510 -0.668 -1.179 1.00 0.00 H new ATOM 0 HE2 PHE A 31 12.365 0.483 2.957 1.00 0.00 H new ATOM 0 HZ PHE A 31 13.564 0.420 0.784 1.00 0.00 H new ATOM 576 N PRO A 32 8.358 0.566 -1.177 1.00 0.00 N ATOM 577 CA PRO A 32 8.851 1.673 -0.289 1.00 0.00 C ATOM 578 C PRO A 32 7.679 2.495 0.302 1.00 0.00 C ATOM 579 O PRO A 32 6.726 2.785 -0.394 1.00 0.00 O ATOM 580 CB PRO A 32 9.709 2.558 -1.234 1.00 0.00 C ATOM 581 CG PRO A 32 9.822 1.793 -2.522 1.00 0.00 C ATOM 582 CD PRO A 32 8.600 0.886 -2.584 1.00 0.00 C ATOM 0 HA PRO A 32 9.408 1.292 0.567 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.238 3.528 -1.395 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.693 2.748 -0.805 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.849 2.470 -3.376 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.742 1.209 -2.549 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.746 1.390 -3.036 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.791 -0.010 -3.175 1.00 0.00 H new ATOM 590 N PRO A 33 7.736 2.883 1.562 1.00 0.00 N ATOM 591 CA PRO A 33 6.644 3.686 2.187 1.00 0.00 C ATOM 592 C PRO A 33 6.136 4.800 1.249 1.00 0.00 C ATOM 593 O PRO A 33 6.864 5.270 0.398 1.00 0.00 O ATOM 594 CB PRO A 33 7.314 4.290 3.427 1.00 0.00 C ATOM 595 CG PRO A 33 8.365 3.299 3.821 1.00 0.00 C ATOM 596 CD PRO A 33 8.823 2.607 2.527 1.00 0.00 C ATOM 0 HA PRO A 33 5.766 3.081 2.415 1.00 0.00 H new ATOM 0 HB2 PRO A 33 7.752 5.263 3.204 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.593 4.442 4.231 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.202 3.796 4.312 1.00 0.00 H new ATOM 0 HG3 PRO A 33 7.966 2.572 4.529 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.776 3.006 2.178 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.961 1.536 2.676 1.00 0.00 H new ATOM 604 N PRO A 34 4.904 5.231 1.406 1.00 0.00 N ATOM 605 CA PRO A 34 4.319 6.316 0.559 1.00 0.00 C ATOM 606 C PRO A 34 4.808 7.707 0.985 1.00 0.00 C ATOM 607 O PRO A 34 5.532 7.854 1.949 1.00 0.00 O ATOM 608 CB PRO A 34 2.813 6.179 0.807 1.00 0.00 C ATOM 609 CG PRO A 34 2.718 5.667 2.207 1.00 0.00 C ATOM 610 CD PRO A 34 3.925 4.741 2.398 1.00 0.00 C ATOM 0 HA PRO A 34 4.603 6.221 -0.489 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.303 7.136 0.697 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.354 5.490 0.099 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.737 6.487 2.925 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.784 5.128 2.363 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.319 4.801 3.413 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.662 3.698 2.219 1.00 0.00 H new ATOM 618 N VAL A 35 4.404 8.728 0.276 1.00 0.00 N ATOM 619 CA VAL A 35 4.826 10.113 0.638 1.00 0.00 C ATOM 620 C VAL A 35 3.806 10.704 1.613 1.00 0.00 C ATOM 621 O VAL A 35 2.675 10.959 1.254 1.00 0.00 O ATOM 622 CB VAL A 35 4.875 10.974 -0.629 1.00 0.00 C ATOM 623 CG1 VAL A 35 5.076 12.446 -0.252 1.00 0.00 C ATOM 624 CG2 VAL A 35 6.035 10.513 -1.513 1.00 0.00 C ATOM 0 H VAL A 35 3.798 8.662 -0.541 1.00 0.00 H new ATOM 0 HA VAL A 35 5.812 10.091 1.102 1.00 0.00 H new ATOM 0 HB VAL A 35 3.935 10.867 -1.171 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.110 13.052 -1.157 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.249 12.777 0.376 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.013 12.557 0.294 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.071 11.125 -2.414 1.00 0.00 H new ATOM 0 HG22 VAL A 35 6.972 10.617 -0.967 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.890 9.469 -1.789 1.00 0.00 H new ATOM 634 N LYS A 36 4.192 10.927 2.841 1.00 0.00 N ATOM 635 CA LYS A 36 3.239 11.500 3.822 1.00 0.00 C ATOM 636 C LYS A 36 3.030 12.985 3.497 1.00 0.00 C ATOM 637 O LYS A 36 3.561 13.862 4.149 1.00 0.00 O ATOM 638 CB LYS A 36 3.811 11.331 5.247 1.00 0.00 C ATOM 639 CG LYS A 36 4.669 10.043 5.341 1.00 0.00 C ATOM 640 CD LYS A 36 6.158 10.370 5.102 1.00 0.00 C ATOM 641 CE LYS A 36 6.817 10.805 6.416 1.00 0.00 C ATOM 642 NZ LYS A 36 8.255 11.109 6.174 1.00 0.00 N ATOM 0 H LYS A 36 5.126 10.736 3.202 1.00 0.00 H new ATOM 0 HA LYS A 36 2.280 10.984 3.768 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.418 12.198 5.506 1.00 0.00 H new ATOM 0 HB3 LYS A 36 2.996 11.285 5.969 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.544 9.586 6.322 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.327 9.316 4.604 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.671 9.496 4.700 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.250 11.163 4.360 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.311 11.684 6.816 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.722 10.016 7.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.702 11.404 7.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.733 10.260 5.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.335 11.876 5.476 1.00 0.00 H new ATOM 656 N ASP A 37 2.263 13.269 2.479 1.00 0.00 N ATOM 657 CA ASP A 37 2.024 14.689 2.096 1.00 0.00 C ATOM 658 C ASP A 37 1.242 15.398 3.211 1.00 0.00 C ATOM 659 O ASP A 37 0.111 15.803 3.033 1.00 0.00 O ATOM 660 CB ASP A 37 1.239 14.736 0.770 1.00 0.00 C ATOM 661 CG ASP A 37 1.586 13.511 -0.078 1.00 0.00 C ATOM 662 OD1 ASP A 37 1.123 12.434 0.260 1.00 0.00 O ATOM 663 OD2 ASP A 37 2.305 13.671 -1.051 1.00 0.00 O ATOM 0 H ASP A 37 1.791 12.578 1.896 1.00 0.00 H new ATOM 0 HA ASP A 37 2.977 15.201 1.959 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.168 14.760 0.971 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.481 15.648 0.225 1.00 0.00 H new ATOM 668 N GLY A 38 1.842 15.556 4.358 1.00 0.00 N ATOM 669 CA GLY A 38 1.139 16.242 5.479 1.00 0.00 C ATOM 670 C GLY A 38 0.050 15.327 6.045 1.00 0.00 C ATOM 671 O GLY A 38 -0.002 15.073 7.232 1.00 0.00 O ATOM 0 H GLY A 38 2.789 15.240 4.568 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.851 16.502 6.262 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.697 17.174 5.127 1.00 0.00 H new ATOM 675 N ARG A 39 -0.826 14.836 5.207 1.00 0.00 N ATOM 676 CA ARG A 39 -1.922 13.943 5.699 1.00 0.00 C ATOM 677 C ARG A 39 -2.263 12.888 4.639 1.00 0.00 C ATOM 678 O ARG A 39 -2.791 11.838 4.949 1.00 0.00 O ATOM 679 CB ARG A 39 -3.169 14.782 5.990 1.00 0.00 C ATOM 680 CG ARG A 39 -2.784 16.013 6.814 1.00 0.00 C ATOM 681 CD ARG A 39 -4.050 16.751 7.258 1.00 0.00 C ATOM 682 NE ARG A 39 -4.682 16.012 8.386 1.00 0.00 N ATOM 683 CZ ARG A 39 -5.605 16.586 9.111 1.00 0.00 C ATOM 684 NH1 ARG A 39 -5.986 17.805 8.841 1.00 0.00 N ATOM 685 NH2 ARG A 39 -6.148 15.939 10.105 1.00 0.00 N ATOM 0 H ARG A 39 -0.831 15.014 4.203 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.588 13.443 6.608 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.637 15.090 5.055 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.902 14.185 6.532 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.202 15.712 7.685 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.153 16.676 6.222 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.803 17.767 7.567 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.748 16.832 6.425 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.394 15.056 8.593 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.563 18.311 8.063 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -6.707 18.251 9.408 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.852 14.986 10.316 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.869 16.386 10.672 1.00 0.00 H new ATOM 699 N GLU A 40 -1.978 13.154 3.390 1.00 0.00 N ATOM 700 CA GLU A 40 -2.301 12.160 2.321 1.00 0.00 C ATOM 701 C GLU A 40 -1.142 11.177 2.152 1.00 0.00 C ATOM 702 O GLU A 40 -0.137 11.251 2.830 1.00 0.00 O ATOM 703 CB GLU A 40 -2.551 12.902 0.992 1.00 0.00 C ATOM 704 CG GLU A 40 -4.038 13.225 0.847 1.00 0.00 C ATOM 705 CD GLU A 40 -4.235 14.231 -0.288 1.00 0.00 C ATOM 706 OE1 GLU A 40 -3.461 15.172 -0.358 1.00 0.00 O ATOM 707 OE2 GLU A 40 -5.154 14.044 -1.068 1.00 0.00 O ATOM 0 H GLU A 40 -1.537 14.014 3.064 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.196 11.606 2.604 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.966 13.821 0.963 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.220 12.287 0.155 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.600 12.314 0.641 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.425 13.634 1.780 1.00 0.00 H new ATOM 714 N TYR A 41 -1.289 10.253 1.239 1.00 0.00 N ATOM 715 CA TYR A 41 -0.217 9.245 0.999 1.00 0.00 C ATOM 716 C TYR A 41 -0.179 8.888 -0.487 1.00 0.00 C ATOM 717 O TYR A 41 -1.048 8.209 -0.996 1.00 0.00 O ATOM 718 CB TYR A 41 -0.516 7.988 1.822 1.00 0.00 C ATOM 719 CG TYR A 41 -0.296 8.280 3.291 1.00 0.00 C ATOM 720 CD1 TYR A 41 0.988 8.594 3.757 1.00 0.00 C ATOM 721 CD2 TYR A 41 -1.373 8.239 4.187 1.00 0.00 C ATOM 722 CE1 TYR A 41 1.193 8.866 5.115 1.00 0.00 C ATOM 723 CE2 TYR A 41 -1.166 8.512 5.545 1.00 0.00 C ATOM 724 CZ TYR A 41 0.117 8.825 6.008 1.00 0.00 C ATOM 725 OH TYR A 41 0.320 9.094 7.345 1.00 0.00 O ATOM 0 H TYR A 41 -2.113 10.154 0.645 1.00 0.00 H new ATOM 0 HA TYR A 41 0.748 9.655 1.296 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.544 7.667 1.654 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.129 7.170 1.503 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.819 8.626 3.068 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.363 7.997 3.830 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.183 9.108 5.473 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.996 8.481 6.235 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.531 9.024 7.826 1.00 0.00 H new ATOM 735 N LEU A 42 0.828 9.338 -1.189 1.00 0.00 N ATOM 736 CA LEU A 42 0.928 9.019 -2.645 1.00 0.00 C ATOM 737 C LEU A 42 1.578 7.649 -2.810 1.00 0.00 C ATOM 738 O LEU A 42 2.690 7.423 -2.373 1.00 0.00 O ATOM 739 CB LEU A 42 1.782 10.076 -3.349 1.00 0.00 C ATOM 740 CG LEU A 42 1.282 11.477 -2.984 1.00 0.00 C ATOM 741 CD1 LEU A 42 2.077 12.520 -3.772 1.00 0.00 C ATOM 742 CD2 LEU A 42 -0.212 11.601 -3.322 1.00 0.00 C ATOM 0 H LEU A 42 1.585 9.912 -0.818 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.069 9.012 -3.087 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.826 9.966 -3.057 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.736 9.934 -4.429 1.00 0.00 H new ATOM 0 HG LEU A 42 1.420 11.644 -1.916 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.723 13.518 -3.514 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.135 12.435 -3.524 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.940 12.351 -4.840 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.563 12.599 -3.060 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.359 11.433 -4.389 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.776 10.859 -2.757 1.00 0.00 H new ATOM 754 N PHE A 43 0.892 6.728 -3.434 1.00 0.00 N ATOM 755 CA PHE A 43 1.461 5.362 -3.630 1.00 0.00 C ATOM 756 C PHE A 43 2.047 5.254 -5.038 1.00 0.00 C ATOM 757 O PHE A 43 1.377 4.850 -5.968 1.00 0.00 O ATOM 758 CB PHE A 43 0.346 4.324 -3.454 1.00 0.00 C ATOM 759 CG PHE A 43 0.095 4.092 -1.982 1.00 0.00 C ATOM 760 CD1 PHE A 43 -0.774 4.931 -1.273 1.00 0.00 C ATOM 761 CD2 PHE A 43 0.743 3.038 -1.327 1.00 0.00 C ATOM 762 CE1 PHE A 43 -0.993 4.715 0.094 1.00 0.00 C ATOM 763 CE2 PHE A 43 0.521 2.823 0.038 1.00 0.00 C ATOM 764 CZ PHE A 43 -0.345 3.661 0.749 1.00 0.00 C ATOM 0 H PHE A 43 -0.043 6.864 -3.818 1.00 0.00 H new ATOM 0 HA PHE A 43 2.248 5.180 -2.898 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.567 4.671 -3.938 1.00 0.00 H new ATOM 0 HB3 PHE A 43 0.627 3.388 -3.937 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.275 5.743 -1.779 1.00 0.00 H new ATOM 0 HD2 PHE A 43 1.413 2.392 -1.874 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.662 5.362 0.642 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.019 2.009 0.543 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.513 3.495 1.803 1.00 0.00 H new ATOM 774 N HIS A 44 3.291 5.608 -5.205 1.00 0.00 N ATOM 775 CA HIS A 44 3.903 5.515 -6.556 1.00 0.00 C ATOM 776 C HIS A 44 3.767 4.077 -7.066 1.00 0.00 C ATOM 777 O HIS A 44 3.456 3.171 -6.319 1.00 0.00 O ATOM 778 CB HIS A 44 5.384 5.909 -6.486 1.00 0.00 C ATOM 779 CG HIS A 44 5.990 5.390 -5.211 1.00 0.00 C ATOM 780 ND1 HIS A 44 5.597 4.191 -4.637 1.00 0.00 N ATOM 781 CD2 HIS A 44 6.966 5.896 -4.390 1.00 0.00 C ATOM 782 CE1 HIS A 44 6.328 4.020 -3.520 1.00 0.00 C ATOM 783 NE2 HIS A 44 7.178 5.029 -3.323 1.00 0.00 N ATOM 0 H HIS A 44 3.905 5.955 -4.469 1.00 0.00 H new ATOM 0 HA HIS A 44 3.393 6.195 -7.238 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.919 5.503 -7.345 1.00 0.00 H new ATOM 0 HB3 HIS A 44 5.484 6.993 -6.532 1.00 0.00 H new ATOM 0 HD1 HIS A 44 4.885 3.555 -4.995 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.490 6.827 -4.548 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.237 3.168 -2.862 1.00 0.00 H new ATOM 791 N GLU A 45 3.997 3.862 -8.331 1.00 0.00 N ATOM 792 CA GLU A 45 3.879 2.484 -8.889 1.00 0.00 C ATOM 793 C GLU A 45 5.010 1.610 -8.332 1.00 0.00 C ATOM 794 O GLU A 45 5.249 0.517 -8.807 1.00 0.00 O ATOM 795 CB GLU A 45 3.965 2.542 -10.426 1.00 0.00 C ATOM 796 CG GLU A 45 4.899 3.680 -10.850 1.00 0.00 C ATOM 797 CD GLU A 45 5.274 3.514 -12.324 1.00 0.00 C ATOM 798 OE1 GLU A 45 4.400 3.168 -13.102 1.00 0.00 O ATOM 799 OE2 GLU A 45 6.428 3.739 -12.650 1.00 0.00 O ATOM 0 H GLU A 45 4.262 4.581 -9.004 1.00 0.00 H new ATOM 0 HA GLU A 45 2.920 2.053 -8.603 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.333 1.593 -10.815 1.00 0.00 H new ATOM 0 HB3 GLU A 45 2.973 2.697 -10.850 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.410 4.642 -10.695 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.798 3.676 -10.233 1.00 0.00 H new ATOM 806 N SER A 46 5.706 2.084 -7.328 1.00 0.00 N ATOM 807 CA SER A 46 6.826 1.289 -6.732 1.00 0.00 C ATOM 808 C SER A 46 6.383 0.690 -5.394 1.00 0.00 C ATOM 809 O SER A 46 7.115 -0.050 -4.768 1.00 0.00 O ATOM 810 CB SER A 46 8.026 2.208 -6.498 1.00 0.00 C ATOM 811 OG SER A 46 9.113 1.440 -5.995 1.00 0.00 O ATOM 0 H SER A 46 5.546 2.993 -6.893 1.00 0.00 H new ATOM 0 HA SER A 46 7.100 0.485 -7.415 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.311 2.697 -7.429 1.00 0.00 H new ATOM 0 HB3 SER A 46 7.764 2.995 -5.791 1.00 0.00 H new ATOM 0 HG SER A 46 8.770 0.627 -5.569 1.00 0.00 H new ATOM 817 N ALA A 47 5.196 1.002 -4.945 1.00 0.00 N ATOM 818 CA ALA A 47 4.724 0.445 -3.645 1.00 0.00 C ATOM 819 C ALA A 47 4.119 -0.939 -3.870 1.00 0.00 C ATOM 820 O ALA A 47 3.587 -1.234 -4.921 1.00 0.00 O ATOM 821 CB ALA A 47 3.657 1.367 -3.049 1.00 0.00 C ATOM 0 H ALA A 47 4.535 1.616 -5.421 1.00 0.00 H new ATOM 0 HA ALA A 47 5.568 0.369 -2.960 1.00 0.00 H new ATOM 0 HB1 ALA A 47 3.313 0.959 -2.099 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.082 2.357 -2.886 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.815 1.442 -3.738 1.00 0.00 H new ATOM 827 N VAL A 48 4.187 -1.784 -2.882 1.00 0.00 N ATOM 828 CA VAL A 48 3.606 -3.150 -3.017 1.00 0.00 C ATOM 829 C VAL A 48 3.235 -3.659 -1.626 1.00 0.00 C ATOM 830 O VAL A 48 3.933 -3.416 -0.659 1.00 0.00 O ATOM 831 CB VAL A 48 4.626 -4.099 -3.638 1.00 0.00 C ATOM 832 CG1 VAL A 48 4.918 -3.675 -5.079 1.00 0.00 C ATOM 833 CG2 VAL A 48 5.914 -4.054 -2.818 1.00 0.00 C ATOM 0 H VAL A 48 4.622 -1.588 -1.981 1.00 0.00 H new ATOM 0 HA VAL A 48 2.726 -3.108 -3.659 1.00 0.00 H new ATOM 0 HB VAL A 48 4.227 -5.113 -3.640 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.647 -4.356 -5.518 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.997 -3.705 -5.661 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.318 -2.661 -5.086 1.00 0.00 H new ATOM 0 HG21 VAL A 48 6.648 -4.730 -3.256 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.310 -3.039 -2.818 1.00 0.00 H new ATOM 0 HG23 VAL A 48 5.704 -4.361 -1.793 1.00 0.00 H new ATOM 843 N LYS A 49 2.143 -4.363 -1.517 1.00 0.00 N ATOM 844 CA LYS A 49 1.723 -4.889 -0.188 1.00 0.00 C ATOM 845 C LYS A 49 2.467 -6.194 0.105 1.00 0.00 C ATOM 846 O LYS A 49 2.293 -7.186 -0.574 1.00 0.00 O ATOM 847 CB LYS A 49 0.208 -5.140 -0.195 1.00 0.00 C ATOM 848 CG LYS A 49 -0.183 -6.120 -1.338 1.00 0.00 C ATOM 849 CD LYS A 49 -0.589 -7.485 -0.759 1.00 0.00 C ATOM 850 CE LYS A 49 -0.565 -8.541 -1.866 1.00 0.00 C ATOM 851 NZ LYS A 49 -1.318 -9.747 -1.417 1.00 0.00 N ATOM 0 H LYS A 49 1.522 -4.597 -2.292 1.00 0.00 H new ATOM 0 HA LYS A 49 1.963 -4.161 0.587 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.102 -5.552 0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.321 -4.196 -0.322 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.008 -5.703 -1.916 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.656 -6.243 -2.023 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.093 -7.769 0.043 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.586 -7.424 -0.323 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -1.010 -8.139 -2.777 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.464 -8.809 -2.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.302 -10.466 -2.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.875 -10.133 -0.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -2.303 -9.484 -1.210 1.00 0.00 H new ATOM 865 N VAL A 50 3.298 -6.198 1.114 1.00 0.00 N ATOM 866 CA VAL A 50 4.060 -7.434 1.463 1.00 0.00 C ATOM 867 C VAL A 50 3.246 -8.261 2.460 1.00 0.00 C ATOM 868 O VAL A 50 2.321 -7.770 3.076 1.00 0.00 O ATOM 869 CB VAL A 50 5.404 -7.054 2.092 1.00 0.00 C ATOM 870 CG1 VAL A 50 6.340 -8.265 2.085 1.00 0.00 C ATOM 871 CG2 VAL A 50 6.041 -5.914 1.290 1.00 0.00 C ATOM 0 H VAL A 50 3.483 -5.394 1.714 1.00 0.00 H new ATOM 0 HA VAL A 50 4.240 -8.017 0.560 1.00 0.00 H new ATOM 0 HB VAL A 50 5.240 -6.730 3.120 1.00 0.00 H new ATOM 0 HG11 VAL A 50 7.295 -7.990 2.533 1.00 0.00 H new ATOM 0 HG12 VAL A 50 5.890 -9.076 2.658 1.00 0.00 H new ATOM 0 HG13 VAL A 50 6.503 -8.593 1.058 1.00 0.00 H new ATOM 0 HG21 VAL A 50 6.997 -5.644 1.738 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.201 -6.238 0.261 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.379 -5.048 1.299 1.00 0.00 H new ATOM 881 N ASP A 51 3.581 -9.514 2.620 1.00 0.00 N ATOM 882 CA ASP A 51 2.826 -10.384 3.575 1.00 0.00 C ATOM 883 C ASP A 51 3.798 -11.317 4.303 1.00 0.00 C ATOM 884 O ASP A 51 4.591 -10.887 5.117 1.00 0.00 O ATOM 885 CB ASP A 51 1.803 -11.216 2.798 1.00 0.00 C ATOM 886 CG ASP A 51 0.757 -10.289 2.178 1.00 0.00 C ATOM 887 OD1 ASP A 51 1.136 -9.457 1.369 1.00 0.00 O ATOM 888 OD2 ASP A 51 -0.405 -10.425 2.523 1.00 0.00 O ATOM 0 H ASP A 51 4.347 -9.976 2.130 1.00 0.00 H new ATOM 0 HA ASP A 51 2.312 -9.760 4.307 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.303 -11.791 2.018 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.321 -11.933 3.463 1.00 0.00 H new ATOM 893 N LEU A 52 3.737 -12.591 4.023 1.00 0.00 N ATOM 894 CA LEU A 52 4.650 -13.556 4.704 1.00 0.00 C ATOM 895 C LEU A 52 5.968 -13.642 3.937 1.00 0.00 C ATOM 896 O LEU A 52 6.968 -13.075 4.332 1.00 0.00 O ATOM 897 CB LEU A 52 3.997 -14.942 4.740 1.00 0.00 C ATOM 898 CG LEU A 52 2.613 -14.857 5.400 1.00 0.00 C ATOM 899 CD1 LEU A 52 1.835 -16.144 5.116 1.00 0.00 C ATOM 900 CD2 LEU A 52 2.760 -14.680 6.918 1.00 0.00 C ATOM 0 H LEU A 52 3.093 -13.007 3.350 1.00 0.00 H new ATOM 0 HA LEU A 52 4.840 -13.214 5.721 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.902 -15.334 3.727 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.630 -15.636 5.293 1.00 0.00 H new ATOM 0 HG LEU A 52 2.077 -14.001 4.991 1.00 0.00 H new ATOM 0 HD11 LEU A 52 0.852 -16.086 5.584 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.718 -16.268 4.039 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.380 -16.996 5.522 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.772 -14.621 7.375 1.00 0.00 H new ATOM 0 HD22 LEU A 52 3.301 -15.530 7.333 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.311 -13.763 7.126 1.00 0.00 H new ATOM 912 N ASN A 53 5.979 -14.354 2.846 1.00 0.00 N ATOM 913 CA ASN A 53 7.231 -14.486 2.053 1.00 0.00 C ATOM 914 C ASN A 53 8.362 -14.964 2.966 1.00 0.00 C ATOM 915 O ASN A 53 9.516 -14.973 2.588 1.00 0.00 O ATOM 916 CB ASN A 53 7.602 -13.129 1.451 1.00 0.00 C ATOM 917 CG ASN A 53 6.382 -12.528 0.751 1.00 0.00 C ATOM 918 OD1 ASN A 53 5.548 -13.244 0.235 1.00 0.00 O ATOM 919 ND2 ASN A 53 6.242 -11.231 0.710 1.00 0.00 N ATOM 0 H ASN A 53 5.173 -14.851 2.468 1.00 0.00 H new ATOM 0 HA ASN A 53 7.078 -15.208 1.251 1.00 0.00 H new ATOM 0 HB2 ASN A 53 7.953 -12.456 2.234 1.00 0.00 H new ATOM 0 HB3 ASN A 53 8.420 -13.246 0.741 1.00 0.00 H new ATOM 0 HD21 ASN A 53 5.433 -10.820 0.245 1.00 0.00 H new ATOM 0 HD22 ASN A 53 6.942 -10.629 1.143 1.00 0.00 H new ATOM 926 N ARG A 54 8.040 -15.364 4.166 1.00 0.00 N ATOM 927 CA ARG A 54 9.098 -15.842 5.100 1.00 0.00 C ATOM 928 C ARG A 54 8.444 -16.577 6.274 1.00 0.00 C ATOM 929 O ARG A 54 8.557 -16.168 7.413 1.00 0.00 O ATOM 930 CB ARG A 54 9.892 -14.644 5.628 1.00 0.00 C ATOM 931 CG ARG A 54 11.133 -15.137 6.380 1.00 0.00 C ATOM 932 CD ARG A 54 12.082 -13.962 6.628 1.00 0.00 C ATOM 933 NE ARG A 54 11.300 -12.777 7.078 1.00 0.00 N ATOM 934 CZ ARG A 54 11.911 -11.758 7.619 1.00 0.00 C ATOM 935 NH1 ARG A 54 13.210 -11.772 7.751 1.00 0.00 N ATOM 936 NH2 ARG A 54 11.225 -10.725 8.022 1.00 0.00 N ATOM 0 H ARG A 54 7.091 -15.380 4.539 1.00 0.00 H new ATOM 0 HA ARG A 54 9.770 -16.520 4.573 1.00 0.00 H new ATOM 0 HB2 ARG A 54 10.189 -13.999 4.801 1.00 0.00 H new ATOM 0 HB3 ARG A 54 9.267 -14.045 6.291 1.00 0.00 H new ATOM 0 HG2 ARG A 54 10.841 -15.588 7.328 1.00 0.00 H new ATOM 0 HG3 ARG A 54 11.638 -15.910 5.801 1.00 0.00 H new ATOM 0 HD2 ARG A 54 12.821 -14.231 7.383 1.00 0.00 H new ATOM 0 HD3 ARG A 54 12.630 -13.724 5.716 1.00 0.00 H new ATOM 0 HE ARG A 54 10.287 -12.762 6.963 1.00 0.00 H new ATOM 0 HH11 ARG A 54 13.746 -12.579 7.432 1.00 0.00 H new ATOM 0 HH12 ARG A 54 13.688 -10.976 8.174 1.00 0.00 H new ATOM 0 HH21 ARG A 54 10.211 -10.713 7.915 1.00 0.00 H new ATOM 0 HH22 ARG A 54 11.703 -9.929 8.445 1.00 0.00 H new ATOM 950 N PRO A 55 7.761 -17.657 5.995 1.00 0.00 N ATOM 951 CA PRO A 55 7.072 -18.468 7.041 1.00 0.00 C ATOM 952 C PRO A 55 8.056 -19.331 7.842 1.00 0.00 C ATOM 953 O PRO A 55 7.678 -19.792 8.906 1.00 0.00 O ATOM 954 CB PRO A 55 6.106 -19.342 6.229 1.00 0.00 C ATOM 955 CG PRO A 55 6.775 -19.515 4.901 1.00 0.00 C ATOM 956 CD PRO A 55 7.569 -18.226 4.648 1.00 0.00 C ATOM 957 OXT PRO A 55 9.170 -19.511 7.376 1.00 0.00 O ATOM 0 HA PRO A 55 6.573 -17.849 7.786 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.937 -20.303 6.715 1.00 0.00 H new ATOM 0 HB3 PRO A 55 5.133 -18.863 6.123 1.00 0.00 H new ATOM 0 HG2 PRO A 55 7.434 -20.383 4.908 1.00 0.00 H new ATOM 0 HG3 PRO A 55 6.040 -19.680 4.114 1.00 0.00 H new ATOM 0 HD2 PRO A 55 8.523 -18.433 4.162 1.00 0.00 H new ATOM 0 HD3 PRO A 55 7.023 -17.541 3.999 1.00 0.00 H new TER 965 PRO A 55