USER MOD reduce.3.24.130724 H: found=0, std=0, add=633, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 633 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 49 THR OG1 : rot 96:sc= 1.22 USER MOD Set 1.2: A 52 GLN : amide:sc= -0.127 K(o=1.1,f=-0.83) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.571 K(o=-0.57,f=-3.4!) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 2:sc= 0.386 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -112:sc= 0.049 USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= -0.0311 (180deg=-0.288) USER MOD Single : A 19 TYR OH : rot 30:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.434 K(o=-0.43,f=-3.5!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -162:sc= -0.0722 (180deg=-0.38) USER MOD Single : A 31 ASN : amide:sc= -5.87! C(o=-5.9!,f=-6.2!) USER MOD Single : A 32 MET CE :methyl -156:sc= -0.207 (180deg=-0.849) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.147 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 ASN :FLIP amide:sc= -0.173 F(o=-2.7!,f=-0.17) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.0931 F(o=-1,f=-0.093) USER MOD Single : A 59 ASN : amide:sc= 0.419 K(o=0.42,f=-0.094) USER MOD Single : A 62 MET CE :methyl 156:sc= -0.166 (180deg=-0.801) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0.748 (180deg=0.748) USER MOD Single : A 64 MET CE :methyl 158:sc= -0.228 (180deg=-0.879) USER MOD Single : A 65 LYS NZ :NH3+ -165:sc= -0.0107 (180deg=-0.242) USER MOD Single : A 66 LYS NZ :NH3+ 168:sc= -0.0309 (180deg=-0.272) USER MOD Single : A 67 MET CE :methyl 161:sc= -0.146 (180deg=-0.704) USER MOD Single : A 68 ASN : amide:sc= -0.499 K(o=-0.5,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 19.996 15.345 14.764 1.00 0.00 N ATOM 2 CA ALA A 1 19.566 15.614 13.367 1.00 0.00 C ATOM 3 C ALA A 1 19.472 17.112 13.102 1.00 0.00 C ATOM 4 O ALA A 1 18.523 17.770 13.527 1.00 0.00 O ATOM 5 CB ALA A 1 18.229 14.944 13.089 1.00 0.00 C ATOM 0 H1 ALA A 1 20.052 14.318 14.918 1.00 0.00 H new ATOM 0 H2 ALA A 1 20.930 15.771 14.928 1.00 0.00 H new ATOM 0 H3 ALA A 1 19.307 15.757 15.425 1.00 0.00 H new ATOM 0 HA ALA A 1 20.316 15.198 12.695 1.00 0.00 H new ATOM 0 HB1 ALA A 1 17.926 15.149 12.062 1.00 0.00 H new ATOM 0 HB2 ALA A 1 18.325 13.868 13.231 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.477 15.335 13.774 1.00 0.00 H new ATOM 13 N ASN A 2 20.465 17.646 12.398 1.00 0.00 N ATOM 14 CA ASN A 2 20.496 19.066 12.073 1.00 0.00 C ATOM 15 C ASN A 2 21.297 19.307 10.798 1.00 0.00 C ATOM 16 O ASN A 2 20.757 19.768 9.792 1.00 0.00 O ATOM 17 CB ASN A 2 21.096 19.863 13.235 1.00 0.00 C ATOM 18 CG ASN A 2 20.964 21.364 13.046 1.00 0.00 C ATOM 19 OD1 ASN A 2 20.942 21.863 11.921 1.00 0.00 O ATOM 20 ND2 ASN A 2 20.873 22.093 14.153 1.00 0.00 N ATOM 0 H ASN A 2 21.260 17.115 12.042 1.00 0.00 H new ATOM 0 HA ASN A 2 19.473 19.404 11.907 1.00 0.00 H new ATOM 0 HB2 ASN A 2 20.602 19.573 14.162 1.00 0.00 H new ATOM 0 HB3 ASN A 2 22.150 19.606 13.341 1.00 0.00 H new ATOM 0 HD21 ASN A 2 20.781 23.107 14.090 1.00 0.00 H new ATOM 0 HD22 ASN A 2 20.895 21.639 15.066 1.00 0.00 H new ATOM 27 N TRP A 3 22.587 18.989 10.847 1.00 0.00 N ATOM 28 CA TRP A 3 23.461 19.171 9.694 1.00 0.00 C ATOM 29 C TRP A 3 23.960 17.828 9.172 1.00 0.00 C ATOM 30 O TRP A 3 24.290 17.692 7.994 1.00 0.00 O ATOM 31 CB TRP A 3 24.648 20.062 10.065 1.00 0.00 C ATOM 32 CG TRP A 3 25.486 20.453 8.887 1.00 0.00 C ATOM 33 CD1 TRP A 3 26.715 19.964 8.554 1.00 0.00 C ATOM 34 CD2 TRP A 3 25.150 21.418 7.883 1.00 0.00 C ATOM 35 NE1 TRP A 3 27.167 20.566 7.406 1.00 0.00 N ATOM 36 CE2 TRP A 3 26.225 21.462 6.973 1.00 0.00 C ATOM 37 CE3 TRP A 3 24.047 22.247 7.663 1.00 0.00 C ATOM 38 CZ2 TRP A 3 26.226 22.303 5.864 1.00 0.00 C ATOM 39 CZ3 TRP A 3 24.050 23.082 6.562 1.00 0.00 C ATOM 40 CH2 TRP A 3 25.132 23.105 5.674 1.00 0.00 C ATOM 0 H TRP A 3 23.049 18.605 11.671 1.00 0.00 H new ATOM 0 HA TRP A 3 22.885 19.654 8.905 1.00 0.00 H new ATOM 0 HB2 TRP A 3 24.278 20.963 10.554 1.00 0.00 H new ATOM 0 HB3 TRP A 3 25.273 19.540 10.789 1.00 0.00 H new ATOM 0 HD1 TRP A 3 27.254 19.213 9.112 1.00 0.00 H new ATOM 0 HE1 TRP A 3 28.059 20.377 6.949 1.00 0.00 H new ATOM 0 HE3 TRP A 3 23.207 22.235 8.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 27.060 22.323 5.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 23.203 23.728 6.383 1.00 0.00 H new ATOM 0 HH2 TRP A 3 25.104 23.768 4.822 1.00 0.00 H new ATOM 51 N ILE A 4 24.009 16.838 10.058 1.00 0.00 N ATOM 52 CA ILE A 4 24.467 15.503 9.692 1.00 0.00 C ATOM 53 C ILE A 4 23.518 14.854 8.690 1.00 0.00 C ATOM 54 O ILE A 4 23.949 14.329 7.663 1.00 0.00 O ATOM 55 CB ILE A 4 24.591 14.593 10.930 1.00 0.00 C ATOM 56 CG1 ILE A 4 25.451 15.265 12.009 1.00 0.00 C ATOM 57 CG2 ILE A 4 25.172 13.242 10.540 1.00 0.00 C ATOM 58 CD1 ILE A 4 26.867 15.573 11.567 1.00 0.00 C ATOM 0 H ILE A 4 23.737 16.936 11.036 1.00 0.00 H new ATOM 0 HA ILE A 4 25.450 15.618 9.236 1.00 0.00 H new ATOM 0 HB ILE A 4 23.595 14.431 11.342 1.00 0.00 H new ATOM 0 HG12 ILE A 4 24.968 16.192 12.318 1.00 0.00 H new ATOM 0 HG13 ILE A 4 25.488 14.617 12.885 1.00 0.00 H new ATOM 0 HG21 ILE A 4 25.253 12.611 11.425 1.00 0.00 H new ATOM 0 HG22 ILE A 4 24.519 12.762 9.811 1.00 0.00 H new ATOM 0 HG23 ILE A 4 26.161 13.383 10.104 1.00 0.00 H new ATOM 0 HD11 ILE A 4 27.409 16.046 12.386 1.00 0.00 H new ATOM 0 HD12 ILE A 4 27.370 14.648 11.286 1.00 0.00 H new ATOM 0 HD13 ILE A 4 26.842 16.247 10.711 1.00 0.00 H new ATOM 70 N HIS A 5 22.225 14.891 8.998 1.00 0.00 N ATOM 71 CA HIS A 5 21.213 14.306 8.124 1.00 0.00 C ATOM 72 C HIS A 5 20.545 15.382 7.273 1.00 0.00 C ATOM 73 O HIS A 5 20.528 15.292 6.046 1.00 0.00 O ATOM 74 CB HIS A 5 20.160 13.565 8.951 1.00 0.00 C ATOM 75 CG HIS A 5 19.202 12.766 8.123 1.00 0.00 C ATOM 76 ND1 HIS A 5 17.862 13.074 8.012 1.00 0.00 N ATOM 77 CD2 HIS A 5 19.396 11.662 7.362 1.00 0.00 C ATOM 78 CE1 HIS A 5 17.273 12.194 7.221 1.00 0.00 C ATOM 79 NE2 HIS A 5 18.181 11.328 6.813 1.00 0.00 N ATOM 0 H HIS A 5 21.853 15.320 9.846 1.00 0.00 H new ATOM 0 HA HIS A 5 21.707 13.596 7.460 1.00 0.00 H new ATOM 0 HB2 HIS A 5 20.663 12.900 9.653 1.00 0.00 H new ATOM 0 HB3 HIS A 5 19.600 14.289 9.543 1.00 0.00 H new ATOM 0 HD2 HIS A 5 20.331 11.142 7.214 1.00 0.00 H new ATOM 0 HE1 HIS A 5 16.227 12.185 6.954 1.00 0.00 H new ATOM 0 HE2 HIS A 5 18.009 10.538 6.191 1.00 0.00 H new ATOM 88 N ALA A 6 19.995 16.396 7.939 1.00 0.00 N ATOM 89 CA ALA A 6 19.323 17.500 7.257 1.00 0.00 C ATOM 90 C ALA A 6 18.118 17.011 6.458 1.00 0.00 C ATOM 91 O ALA A 6 18.267 16.368 5.420 1.00 0.00 O ATOM 92 CB ALA A 6 20.297 18.240 6.351 1.00 0.00 C ATOM 0 H ALA A 6 20.002 16.475 8.956 1.00 0.00 H new ATOM 0 HA ALA A 6 18.960 18.190 8.019 1.00 0.00 H new ATOM 0 HB1 ALA A 6 19.779 19.059 5.851 1.00 0.00 H new ATOM 0 HB2 ALA A 6 21.117 18.640 6.948 1.00 0.00 H new ATOM 0 HB3 ALA A 6 20.694 17.552 5.604 1.00 0.00 H new ATOM 98 N ARG A 7 16.925 17.325 6.950 1.00 0.00 N ATOM 99 CA ARG A 7 15.690 16.921 6.285 1.00 0.00 C ATOM 100 C ARG A 7 15.298 17.923 5.204 1.00 0.00 C ATOM 101 O ARG A 7 15.700 19.087 5.245 1.00 0.00 O ATOM 102 CB ARG A 7 14.558 16.789 7.306 1.00 0.00 C ATOM 103 CG ARG A 7 14.256 18.082 8.044 1.00 0.00 C ATOM 104 CD ARG A 7 13.174 17.886 9.093 1.00 0.00 C ATOM 105 NE ARG A 7 13.538 16.865 10.071 1.00 0.00 N ATOM 106 CZ ARG A 7 12.937 16.723 11.248 1.00 0.00 C ATOM 107 NH1 ARG A 7 11.945 17.532 11.593 1.00 0.00 N ATOM 108 NH2 ARG A 7 13.329 15.768 12.081 1.00 0.00 N ATOM 0 H ARG A 7 16.786 17.859 7.808 1.00 0.00 H new ATOM 0 HA ARG A 7 15.862 15.954 5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.656 16.452 6.795 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.821 16.019 8.031 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.164 18.450 8.521 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.939 18.843 7.331 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.991 18.830 9.606 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.242 17.603 8.604 1.00 0.00 H new ATOM 0 HE ARG A 7 14.297 16.224 9.838 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.640 18.267 10.954 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.486 17.420 12.497 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.091 15.143 11.818 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.868 15.658 12.984 1.00 0.00 H new ATOM 122 N SER A 8 14.508 17.462 4.240 1.00 0.00 N ATOM 123 CA SER A 8 14.055 18.311 3.145 1.00 0.00 C ATOM 124 C SER A 8 12.641 17.931 2.719 1.00 0.00 C ATOM 125 O SER A 8 12.140 18.401 1.697 1.00 0.00 O ATOM 126 CB SER A 8 15.006 18.197 1.953 1.00 0.00 C ATOM 127 OG SER A 8 16.311 18.628 2.299 1.00 0.00 O ATOM 0 H SER A 8 14.167 16.502 4.195 1.00 0.00 H new ATOM 0 HA SER A 8 14.049 19.343 3.496 1.00 0.00 H new ATOM 0 HB2 SER A 8 15.040 17.163 1.609 1.00 0.00 H new ATOM 0 HB3 SER A 8 14.629 18.797 1.124 1.00 0.00 H new ATOM 0 HG SER A 8 16.900 18.544 1.521 1.00 0.00 H new ATOM 133 N THR A 9 12.003 17.080 3.516 1.00 0.00 N ATOM 134 CA THR A 9 10.646 16.631 3.230 1.00 0.00 C ATOM 135 C THR A 9 9.737 16.833 4.440 1.00 0.00 C ATOM 136 O THR A 9 10.165 16.664 5.583 1.00 0.00 O ATOM 137 CB THR A 9 10.623 15.144 2.825 1.00 0.00 C ATOM 138 OG1 THR A 9 11.614 14.894 1.822 1.00 0.00 O ATOM 139 CG2 THR A 9 9.252 14.746 2.295 1.00 0.00 C ATOM 0 H THR A 9 12.406 16.687 4.367 1.00 0.00 H new ATOM 0 HA THR A 9 10.279 17.232 2.398 1.00 0.00 H new ATOM 0 HB THR A 9 10.841 14.548 3.711 1.00 0.00 H new ATOM 0 HG1 THR A 9 11.594 13.947 1.571 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.262 13.692 2.016 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.501 14.910 3.068 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.010 15.351 1.421 1.00 0.00 H new ATOM 147 N ARG A 10 8.485 17.200 4.181 1.00 0.00 N ATOM 148 CA ARG A 10 7.516 17.424 5.249 1.00 0.00 C ATOM 149 C ARG A 10 7.171 16.118 5.955 1.00 0.00 C ATOM 150 O ARG A 10 7.526 15.035 5.488 1.00 0.00 O ATOM 151 CB ARG A 10 6.240 18.061 4.692 1.00 0.00 C ATOM 152 CG ARG A 10 6.331 19.568 4.491 1.00 0.00 C ATOM 153 CD ARG A 10 7.309 19.936 3.385 1.00 0.00 C ATOM 154 NE ARG A 10 8.695 19.883 3.837 1.00 0.00 N ATOM 155 CZ ARG A 10 9.721 20.353 3.134 1.00 0.00 C ATOM 156 NH1 ARG A 10 9.516 20.912 1.949 1.00 0.00 N ATOM 157 NH2 ARG A 10 10.951 20.267 3.617 1.00 0.00 N ATOM 0 H ARG A 10 8.118 17.348 3.241 1.00 0.00 H new ATOM 0 HA ARG A 10 7.968 18.103 5.972 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.000 17.592 3.738 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.414 17.845 5.370 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.344 19.962 4.248 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.643 20.040 5.423 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.176 19.256 2.544 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.085 20.939 3.022 1.00 0.00 H new ATOM 0 HE ARG A 10 8.888 19.461 4.745 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.570 20.982 1.575 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.305 21.272 1.412 1.00 0.00 H new ATOM 0 HH21 ARG A 10 11.112 19.840 4.529 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.737 20.628 3.077 1.00 0.00 H new ATOM 171 N LYS A 11 6.477 16.227 7.085 1.00 0.00 N ATOM 172 CA LYS A 11 6.078 15.054 7.855 1.00 0.00 C ATOM 173 C LYS A 11 4.695 14.573 7.423 1.00 0.00 C ATOM 174 O LYS A 11 4.415 13.374 7.432 1.00 0.00 O ATOM 175 CB LYS A 11 6.081 15.373 9.353 1.00 0.00 C ATOM 176 CG LYS A 11 5.731 14.185 10.238 1.00 0.00 C ATOM 177 CD LYS A 11 6.751 13.063 10.104 1.00 0.00 C ATOM 178 CE LYS A 11 6.477 11.939 11.093 1.00 0.00 C ATOM 179 NZ LYS A 11 7.432 10.809 10.927 1.00 0.00 N ATOM 0 H LYS A 11 6.180 17.116 7.487 1.00 0.00 H new ATOM 0 HA LYS A 11 6.798 14.258 7.664 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.067 15.744 9.633 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.371 16.178 9.544 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.680 14.508 11.278 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.742 13.812 9.972 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.728 12.669 9.088 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.753 13.459 10.270 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.545 12.325 12.110 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.458 11.576 10.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.212 10.064 11.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.350 10.423 9.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.403 11.149 11.082 1.00 0.00 H new ATOM 193 N LYS A 12 3.837 15.519 7.046 1.00 0.00 N ATOM 194 CA LYS A 12 2.483 15.203 6.603 1.00 0.00 C ATOM 195 C LYS A 12 1.710 14.449 7.680 1.00 0.00 C ATOM 196 O LYS A 12 2.156 14.343 8.824 1.00 0.00 O ATOM 197 CB LYS A 12 2.523 14.374 5.317 1.00 0.00 C ATOM 198 CG LYS A 12 3.161 15.099 4.142 1.00 0.00 C ATOM 199 CD LYS A 12 3.194 14.224 2.899 1.00 0.00 C ATOM 200 CE LYS A 12 3.833 14.946 1.725 1.00 0.00 C ATOM 201 NZ LYS A 12 3.883 14.090 0.507 1.00 0.00 N ATOM 0 H LYS A 12 4.058 16.515 7.039 1.00 0.00 H new ATOM 0 HA LYS A 12 1.969 16.144 6.408 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.074 13.452 5.506 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.506 14.088 5.048 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.604 16.012 3.931 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.176 15.398 4.405 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.749 13.310 3.111 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.179 13.927 2.635 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.271 15.854 1.508 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.843 15.254 1.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.326 14.619 -0.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.441 13.235 0.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.917 13.817 0.235 1.00 0.00 H new ATOM 215 N ARG A 13 0.545 13.929 7.305 1.00 0.00 N ATOM 216 CA ARG A 13 -0.297 13.183 8.231 1.00 0.00 C ATOM 217 C ARG A 13 -0.453 11.731 7.784 1.00 0.00 C ATOM 218 O ARG A 13 0.230 10.843 8.296 1.00 0.00 O ATOM 219 CB ARG A 13 -1.668 13.854 8.363 1.00 0.00 C ATOM 220 CG ARG A 13 -2.166 14.486 7.071 1.00 0.00 C ATOM 221 CD ARG A 13 -3.397 15.345 7.308 1.00 0.00 C ATOM 222 NE ARG A 13 -4.548 14.551 7.729 1.00 0.00 N ATOM 223 CZ ARG A 13 -5.810 14.908 7.506 1.00 0.00 C ATOM 224 NH1 ARG A 13 -6.080 16.033 6.859 1.00 0.00 N ATOM 225 NH2 ARG A 13 -6.802 14.136 7.928 1.00 0.00 N ATOM 0 H ARG A 13 0.163 14.012 6.363 1.00 0.00 H new ATOM 0 HA ARG A 13 0.189 13.184 9.207 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.394 13.114 8.699 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.615 14.621 9.135 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.375 15.095 6.635 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.401 13.704 6.349 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.175 16.093 8.069 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.644 15.884 6.393 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.375 13.674 8.221 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.319 16.628 6.531 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.049 16.304 6.690 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.598 13.268 8.424 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.770 14.410 7.757 1.00 0.00 H new ATOM 239 N CYS A 14 -1.345 11.494 6.827 1.00 0.00 N ATOM 240 CA CYS A 14 -1.584 10.147 6.317 1.00 0.00 C ATOM 241 C CYS A 14 -2.002 10.183 4.847 1.00 0.00 C ATOM 242 O CYS A 14 -3.169 9.961 4.523 1.00 0.00 O ATOM 243 CB CYS A 14 -2.663 9.447 7.147 1.00 0.00 C ATOM 244 SG CYS A 14 -2.189 9.131 8.863 1.00 0.00 S ATOM 0 H CYS A 14 -1.915 12.217 6.388 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.652 9.588 6.397 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.566 10.058 7.138 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.914 8.499 6.671 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.000 9.610 9.080 1.00 0.00 H new ATOM 250 N PRO A 15 -1.053 10.473 3.936 1.00 0.00 N ATOM 251 CA PRO A 15 -1.324 10.541 2.505 1.00 0.00 C ATOM 252 C PRO A 15 -1.095 9.218 1.795 1.00 0.00 C ATOM 253 O PRO A 15 -0.801 9.178 0.600 1.00 0.00 O ATOM 254 CB PRO A 15 -0.317 11.580 2.033 1.00 0.00 C ATOM 255 CG PRO A 15 0.839 11.490 2.981 1.00 0.00 C ATOM 256 CD PRO A 15 0.358 10.775 4.225 1.00 0.00 C ATOM 0 HA PRO A 15 -2.365 10.786 2.292 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.000 11.380 1.010 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.753 12.579 2.042 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.667 10.948 2.524 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.208 12.485 3.230 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.931 9.867 4.411 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.459 11.402 5.111 1.00 0.00 H new ATOM 264 N TYR A 16 -1.239 8.141 2.542 1.00 0.00 N ATOM 265 CA TYR A 16 -1.059 6.807 2.013 1.00 0.00 C ATOM 266 C TYR A 16 -2.185 6.451 1.049 1.00 0.00 C ATOM 267 O TYR A 16 -3.085 7.256 0.807 1.00 0.00 O ATOM 268 CB TYR A 16 -1.029 5.808 3.164 1.00 0.00 C ATOM 269 CG TYR A 16 -0.295 6.303 4.391 1.00 0.00 C ATOM 270 CD1 TYR A 16 1.056 6.625 4.336 1.00 0.00 C ATOM 271 CD2 TYR A 16 -0.954 6.443 5.604 1.00 0.00 C ATOM 272 CE1 TYR A 16 1.728 7.075 5.456 1.00 0.00 C ATOM 273 CE2 TYR A 16 -0.289 6.893 6.730 1.00 0.00 C ATOM 274 CZ TYR A 16 1.052 7.207 6.651 1.00 0.00 C ATOM 275 OH TYR A 16 1.718 7.653 7.769 1.00 0.00 O ATOM 0 H TYR A 16 -1.484 8.168 3.532 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.116 6.770 1.467 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.053 5.559 3.442 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.559 4.887 2.820 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.589 6.522 3.402 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.003 6.197 5.670 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.778 7.322 5.396 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.817 6.998 7.666 1.00 0.00 H new ATOM 0 HH TYR A 16 1.097 7.690 8.527 1.00 0.00 H new ATOM 285 N THR A 17 -2.129 5.243 0.501 1.00 0.00 N ATOM 286 CA THR A 17 -3.150 4.782 -0.430 1.00 0.00 C ATOM 287 C THR A 17 -4.306 4.129 0.326 1.00 0.00 C ATOM 288 O THR A 17 -4.345 4.156 1.556 1.00 0.00 O ATOM 289 CB THR A 17 -2.572 3.787 -1.458 1.00 0.00 C ATOM 290 OG1 THR A 17 -3.554 3.472 -2.452 1.00 0.00 O ATOM 291 CG2 THR A 17 -2.108 2.509 -0.776 1.00 0.00 C ATOM 0 H THR A 17 -1.388 4.566 0.685 1.00 0.00 H new ATOM 0 HA THR A 17 -3.518 5.654 -0.970 1.00 0.00 H new ATOM 0 HB THR A 17 -1.714 4.259 -1.936 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.826 2.535 -2.358 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.705 1.824 -1.522 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.334 2.746 -0.046 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.952 2.039 -0.271 1.00 0.00 H new ATOM 299 N LYS A 18 -5.245 3.547 -0.413 1.00 0.00 N ATOM 300 CA LYS A 18 -6.403 2.901 0.194 1.00 0.00 C ATOM 301 C LYS A 18 -6.065 1.506 0.720 1.00 0.00 C ATOM 302 O LYS A 18 -6.611 1.071 1.735 1.00 0.00 O ATOM 303 CB LYS A 18 -7.542 2.808 -0.823 1.00 0.00 C ATOM 304 CG LYS A 18 -7.155 2.084 -2.102 1.00 0.00 C ATOM 305 CD LYS A 18 -8.319 2.010 -3.076 1.00 0.00 C ATOM 306 CE LYS A 18 -7.920 1.316 -4.369 1.00 0.00 C ATOM 307 NZ LYS A 18 -6.819 2.034 -5.070 1.00 0.00 N ATOM 0 H LYS A 18 -5.227 3.509 -1.432 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.714 3.511 1.042 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.386 2.293 -0.365 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.879 3.814 -1.072 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.318 2.599 -2.573 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.816 1.076 -1.862 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.148 1.473 -2.614 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.675 3.016 -3.297 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.606 0.295 -4.151 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.786 1.249 -5.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.737 1.678 -6.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.027 3.053 -5.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.924 1.874 -4.566 1.00 0.00 H new ATOM 321 N TYR A 19 -5.168 0.808 0.031 1.00 0.00 N ATOM 322 CA TYR A 19 -4.780 -0.541 0.434 1.00 0.00 C ATOM 323 C TYR A 19 -3.886 -0.520 1.670 1.00 0.00 C ATOM 324 O TYR A 19 -4.059 -1.326 2.584 1.00 0.00 O ATOM 325 CB TYR A 19 -4.064 -1.254 -0.713 1.00 0.00 C ATOM 326 CG TYR A 19 -4.319 -2.743 -0.748 1.00 0.00 C ATOM 327 CD1 TYR A 19 -5.467 -3.256 -1.340 1.00 0.00 C ATOM 328 CD2 TYR A 19 -3.415 -3.636 -0.187 1.00 0.00 C ATOM 329 CE1 TYR A 19 -5.706 -4.617 -1.372 1.00 0.00 C ATOM 330 CE2 TYR A 19 -3.646 -4.999 -0.217 1.00 0.00 C ATOM 331 CZ TYR A 19 -4.793 -5.484 -0.809 1.00 0.00 C ATOM 332 OH TYR A 19 -5.026 -6.840 -0.839 1.00 0.00 O ATOM 0 H TYR A 19 -4.697 1.152 -0.806 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.691 -1.085 0.684 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.383 -0.816 -1.659 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.992 -1.079 -0.627 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.184 -2.580 -1.782 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.517 -3.260 0.280 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.603 -5.000 -1.836 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.932 -5.680 0.221 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.549 -7.064 -1.636 1.00 0.00 H new ATOM 342 N GLN A 20 -2.925 0.399 1.689 1.00 0.00 N ATOM 343 CA GLN A 20 -2.004 0.522 2.817 1.00 0.00 C ATOM 344 C GLN A 20 -2.763 0.697 4.128 1.00 0.00 C ATOM 345 O GLN A 20 -2.584 -0.077 5.067 1.00 0.00 O ATOM 346 CB GLN A 20 -1.049 1.699 2.605 1.00 0.00 C ATOM 347 CG GLN A 20 0.084 1.399 1.636 1.00 0.00 C ATOM 348 CD GLN A 20 1.027 2.574 1.459 1.00 0.00 C ATOM 349 OE1 GLN A 20 0.826 3.419 0.586 1.00 0.00 O ATOM 350 NE2 GLN A 20 2.063 2.634 2.288 1.00 0.00 N ATOM 0 H GLN A 20 -2.763 1.069 0.937 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.424 -0.399 2.875 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -1.616 2.553 2.235 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -0.626 1.990 3.566 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.646 0.538 1.996 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.334 1.124 0.668 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.191 1.912 2.997 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.730 3.402 2.216 1.00 0.00 H new ATOM 359 N THR A 21 -3.615 1.716 4.183 1.00 0.00 N ATOM 360 CA THR A 21 -4.398 1.998 5.381 1.00 0.00 C ATOM 361 C THR A 21 -5.408 0.889 5.662 1.00 0.00 C ATOM 362 O THR A 21 -5.865 0.728 6.793 1.00 0.00 O ATOM 363 CB THR A 21 -5.149 3.335 5.252 1.00 0.00 C ATOM 364 OG1 THR A 21 -5.880 3.607 6.454 1.00 0.00 O ATOM 365 CG2 THR A 21 -6.103 3.302 4.067 1.00 0.00 C ATOM 0 H THR A 21 -3.781 2.361 3.410 1.00 0.00 H new ATOM 0 HA THR A 21 -3.693 2.057 6.210 1.00 0.00 H new ATOM 0 HB THR A 21 -4.417 4.126 5.090 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.353 4.460 6.363 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.624 4.256 3.993 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.539 3.124 3.151 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.830 2.502 4.207 1.00 0.00 H new ATOM 373 N LEU A 22 -5.754 0.131 4.626 1.00 0.00 N ATOM 374 CA LEU A 22 -6.715 -0.957 4.754 1.00 0.00 C ATOM 375 C LEU A 22 -6.207 -2.042 5.706 1.00 0.00 C ATOM 376 O LEU A 22 -6.962 -2.553 6.532 1.00 0.00 O ATOM 377 CB LEU A 22 -7.018 -1.539 3.367 1.00 0.00 C ATOM 378 CG LEU A 22 -7.162 -3.059 3.296 1.00 0.00 C ATOM 379 CD1 LEU A 22 -8.471 -3.505 3.930 1.00 0.00 C ATOM 380 CD2 LEU A 22 -7.079 -3.534 1.853 1.00 0.00 C ATOM 0 H LEU A 22 -5.381 0.252 3.685 1.00 0.00 H new ATOM 0 HA LEU A 22 -7.636 -0.561 5.183 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.940 -1.089 2.999 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.222 -1.237 2.686 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.341 -3.508 3.856 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.554 -4.590 3.869 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.492 -3.198 4.976 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.306 -3.047 3.400 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.183 -4.619 1.820 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.879 -3.075 1.272 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.115 -3.249 1.431 1.00 0.00 H new ATOM 392 N GLU A 23 -4.929 -2.392 5.587 1.00 0.00 N ATOM 393 CA GLU A 23 -4.337 -3.421 6.440 1.00 0.00 C ATOM 394 C GLU A 23 -4.004 -2.868 7.826 1.00 0.00 C ATOM 395 O GLU A 23 -4.250 -3.520 8.845 1.00 0.00 O ATOM 396 CB GLU A 23 -3.078 -3.997 5.778 1.00 0.00 C ATOM 397 CG GLU A 23 -3.380 -5.001 4.676 1.00 0.00 C ATOM 398 CD GLU A 23 -4.093 -6.236 5.189 1.00 0.00 C ATOM 399 OE1 GLU A 23 -3.403 -7.195 5.593 1.00 0.00 O ATOM 400 OE2 GLU A 23 -5.342 -6.245 5.186 1.00 0.00 O ATOM 0 H GLU A 23 -4.285 -1.981 4.911 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.069 -4.219 6.565 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.489 -3.180 5.363 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.464 -4.478 6.539 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.994 -4.523 3.913 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.448 -5.298 4.195 1.00 0.00 H new ATOM 407 N LEU A 24 -3.448 -1.661 7.859 1.00 0.00 N ATOM 408 CA LEU A 24 -3.080 -1.021 9.118 1.00 0.00 C ATOM 409 C LEU A 24 -4.295 -0.832 10.025 1.00 0.00 C ATOM 410 O LEU A 24 -4.224 -1.090 11.225 1.00 0.00 O ATOM 411 CB LEU A 24 -2.414 0.333 8.857 1.00 0.00 C ATOM 412 CG LEU A 24 -0.900 0.284 8.623 1.00 0.00 C ATOM 413 CD1 LEU A 24 -0.572 -0.517 7.372 1.00 0.00 C ATOM 414 CD2 LEU A 24 -0.336 1.693 8.515 1.00 0.00 C ATOM 0 H LEU A 24 -3.242 -1.106 7.028 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.373 -1.678 9.625 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.885 0.789 7.986 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.613 0.987 9.706 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.438 -0.213 9.476 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.508 -0.538 7.226 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.943 -1.536 7.485 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.046 -0.052 6.508 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.740 1.642 8.349 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.808 2.211 7.680 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.535 2.237 9.439 1.00 0.00 H new ATOM 426 N GLU A 25 -5.407 -0.386 9.445 1.00 0.00 N ATOM 427 CA GLU A 25 -6.628 -0.153 10.213 1.00 0.00 C ATOM 428 C GLU A 25 -7.179 -1.454 10.791 1.00 0.00 C ATOM 429 O GLU A 25 -7.774 -1.459 11.869 1.00 0.00 O ATOM 430 CB GLU A 25 -7.691 0.531 9.347 1.00 0.00 C ATOM 431 CG GLU A 25 -8.283 -0.365 8.273 1.00 0.00 C ATOM 432 CD GLU A 25 -9.294 0.359 7.403 1.00 0.00 C ATOM 433 OE1 GLU A 25 -8.878 0.979 6.402 1.00 0.00 O ATOM 434 OE2 GLU A 25 -10.500 0.306 7.724 1.00 0.00 O ATOM 0 H GLU A 25 -5.488 -0.179 8.449 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.373 0.506 11.043 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.494 0.889 9.991 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.249 1.407 8.872 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.481 -0.753 7.646 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.763 -1.223 8.744 1.00 0.00 H new ATOM 441 N LYS A 26 -6.981 -2.554 10.070 1.00 0.00 N ATOM 442 CA LYS A 26 -7.462 -3.857 10.520 1.00 0.00 C ATOM 443 C LYS A 26 -6.905 -4.203 11.896 1.00 0.00 C ATOM 444 O LYS A 26 -7.656 -4.542 12.811 1.00 0.00 O ATOM 445 CB LYS A 26 -7.083 -4.947 9.516 1.00 0.00 C ATOM 446 CG LYS A 26 -8.020 -5.027 8.324 1.00 0.00 C ATOM 447 CD LYS A 26 -7.627 -6.154 7.383 1.00 0.00 C ATOM 448 CE LYS A 26 -8.628 -6.303 6.249 1.00 0.00 C ATOM 449 NZ LYS A 26 -9.991 -6.625 6.751 1.00 0.00 N ATOM 0 H LYS A 26 -6.493 -2.570 9.175 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.548 -3.803 10.591 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.069 -4.764 9.159 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.073 -5.911 10.025 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.041 -5.181 8.672 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.007 -4.080 7.785 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.636 -5.959 6.973 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.563 -7.089 7.939 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.663 -5.379 5.672 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.295 -7.090 5.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.564 -7.013 5.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.923 -7.327 7.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.441 -5.760 7.114 1.00 0.00 H new ATOM 463 N GLU A 27 -5.587 -4.120 12.038 1.00 0.00 N ATOM 464 CA GLU A 27 -4.940 -4.428 13.311 1.00 0.00 C ATOM 465 C GLU A 27 -5.010 -3.237 14.262 1.00 0.00 C ATOM 466 O GLU A 27 -4.919 -3.395 15.479 1.00 0.00 O ATOM 467 CB GLU A 27 -3.483 -4.835 13.082 1.00 0.00 C ATOM 468 CG GLU A 27 -3.329 -6.061 12.197 1.00 0.00 C ATOM 469 CD GLU A 27 -4.064 -7.270 12.743 1.00 0.00 C ATOM 470 OE1 GLU A 27 -3.474 -8.001 13.566 1.00 0.00 O ATOM 471 OE2 GLU A 27 -5.229 -7.484 12.349 1.00 0.00 O ATOM 0 H GLU A 27 -4.947 -3.844 11.293 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.473 -5.262 13.768 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.948 -4.000 12.630 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.013 -5.031 14.046 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.703 -5.833 11.199 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.270 -6.300 12.094 1.00 0.00 H new ATOM 478 N PHE A 28 -5.179 -2.050 13.693 1.00 0.00 N ATOM 479 CA PHE A 28 -5.268 -0.815 14.469 1.00 0.00 C ATOM 480 C PHE A 28 -6.365 -0.901 15.529 1.00 0.00 C ATOM 481 O PHE A 28 -6.354 -0.161 16.512 1.00 0.00 O ATOM 482 CB PHE A 28 -5.530 0.373 13.540 1.00 0.00 C ATOM 483 CG PHE A 28 -5.584 1.698 14.248 1.00 0.00 C ATOM 484 CD1 PHE A 28 -4.420 2.366 14.584 1.00 0.00 C ATOM 485 CD2 PHE A 28 -6.802 2.273 14.574 1.00 0.00 C ATOM 486 CE1 PHE A 28 -4.467 3.585 15.234 1.00 0.00 C ATOM 487 CE2 PHE A 28 -6.855 3.492 15.223 1.00 0.00 C ATOM 488 CZ PHE A 28 -5.686 4.149 15.553 1.00 0.00 C ATOM 0 H PHE A 28 -5.258 -1.914 12.685 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.316 -0.671 14.980 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.748 0.409 12.782 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.473 0.212 13.018 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.464 1.930 14.336 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -7.719 1.763 14.318 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.551 4.096 15.492 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -7.810 3.931 15.472 1.00 0.00 H new ATOM 0 HZ PHE A 28 -5.725 5.102 16.060 1.00 0.00 H new ATOM 498 N LEU A 29 -7.312 -1.809 15.320 1.00 0.00 N ATOM 499 CA LEU A 29 -8.437 -1.967 16.234 1.00 0.00 C ATOM 500 C LEU A 29 -7.985 -2.506 17.579 1.00 0.00 C ATOM 501 O LEU A 29 -8.221 -1.900 18.623 1.00 0.00 O ATOM 502 CB LEU A 29 -9.485 -2.906 15.627 1.00 0.00 C ATOM 503 CG LEU A 29 -9.821 -2.653 14.155 1.00 0.00 C ATOM 504 CD1 LEU A 29 -10.946 -3.571 13.699 1.00 0.00 C ATOM 505 CD2 LEU A 29 -10.201 -1.197 13.930 1.00 0.00 C ATOM 0 H LEU A 29 -7.323 -2.447 14.525 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.878 -0.983 16.391 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -9.132 -3.932 15.730 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -10.402 -2.825 16.210 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.933 -2.871 13.562 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -11.171 -3.377 12.650 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.639 -4.610 13.818 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.835 -3.384 14.302 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.436 -1.041 12.877 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.073 -0.951 14.536 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.367 -0.555 14.215 1.00 0.00 H new ATOM 517 N PHE A 30 -7.335 -3.651 17.533 1.00 0.00 N ATOM 518 CA PHE A 30 -6.847 -4.311 18.735 1.00 0.00 C ATOM 519 C PHE A 30 -5.528 -3.707 19.200 1.00 0.00 C ATOM 520 O PHE A 30 -5.438 -3.154 20.296 1.00 0.00 O ATOM 521 CB PHE A 30 -6.679 -5.809 18.466 1.00 0.00 C ATOM 522 CG PHE A 30 -6.561 -6.651 19.707 1.00 0.00 C ATOM 523 CD1 PHE A 30 -7.554 -6.629 20.674 1.00 0.00 C ATOM 524 CD2 PHE A 30 -5.461 -7.471 19.900 1.00 0.00 C ATOM 525 CE1 PHE A 30 -7.451 -7.409 21.811 1.00 0.00 C ATOM 526 CE2 PHE A 30 -5.353 -8.255 21.034 1.00 0.00 C ATOM 527 CZ PHE A 30 -6.349 -8.223 21.991 1.00 0.00 C ATOM 0 H PHE A 30 -7.129 -4.151 16.668 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.578 -4.164 19.530 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -7.531 -6.159 17.883 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.790 -5.959 17.853 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.418 -5.995 20.538 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.679 -7.498 19.156 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.231 -7.382 22.558 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.491 -8.891 21.171 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.266 -8.833 22.878 1.00 0.00 H new ATOM 537 N ASN A 31 -4.518 -3.802 18.344 1.00 0.00 N ATOM 538 CA ASN A 31 -3.174 -3.290 18.648 1.00 0.00 C ATOM 539 C ASN A 31 -2.676 -3.726 20.025 1.00 0.00 C ATOM 540 O ASN A 31 -1.645 -3.246 20.498 1.00 0.00 O ATOM 541 CB ASN A 31 -3.155 -1.769 18.588 1.00 0.00 C ATOM 542 CG ASN A 31 -3.255 -1.225 17.178 1.00 0.00 C ATOM 543 OD1 ASN A 31 -3.767 -0.127 16.962 1.00 0.00 O ATOM 544 ND2 ASN A 31 -2.757 -1.986 16.209 1.00 0.00 N ATOM 0 H ASN A 31 -4.599 -4.232 17.423 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.510 -3.711 17.893 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -3.982 -1.378 19.181 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.235 -1.405 19.046 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -2.790 -1.666 15.241 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -2.341 -2.890 16.433 1.00 0.00 H new ATOM 551 N MET A 32 -3.398 -4.631 20.660 1.00 0.00 N ATOM 552 CA MET A 32 -3.024 -5.112 21.978 1.00 0.00 C ATOM 553 C MET A 32 -2.071 -6.288 21.861 1.00 0.00 C ATOM 554 O MET A 32 -1.536 -6.771 22.858 1.00 0.00 O ATOM 555 CB MET A 32 -4.272 -5.525 22.752 1.00 0.00 C ATOM 556 CG MET A 32 -4.943 -4.377 23.487 1.00 0.00 C ATOM 557 SD MET A 32 -3.942 -3.742 24.845 1.00 0.00 S ATOM 558 CE MET A 32 -3.844 -5.188 25.898 1.00 0.00 C ATOM 0 H MET A 32 -4.249 -5.049 20.283 1.00 0.00 H new ATOM 0 HA MET A 32 -2.520 -4.309 22.515 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.987 -5.969 22.060 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.003 -6.298 23.472 1.00 0.00 H new ATOM 0 HG2 MET A 32 -5.147 -3.570 22.783 1.00 0.00 H new ATOM 0 HG3 MET A 32 -5.905 -4.712 23.876 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.650 -4.878 26.925 1.00 0.00 H new ATOM 0 HE2 MET A 32 -4.787 -5.734 25.856 1.00 0.00 H new ATOM 0 HE3 MET A 32 -3.035 -5.834 25.555 1.00 0.00 H new ATOM 568 N TYR A 33 -1.859 -6.727 20.626 1.00 0.00 N ATOM 569 CA TYR A 33 -0.973 -7.856 20.352 1.00 0.00 C ATOM 570 C TYR A 33 -0.930 -8.171 18.859 1.00 0.00 C ATOM 571 O TYR A 33 -1.876 -7.880 18.125 1.00 0.00 O ATOM 572 CB TYR A 33 -1.438 -9.093 21.128 1.00 0.00 C ATOM 573 CG TYR A 33 -0.539 -10.296 20.957 1.00 0.00 C ATOM 574 CD1 TYR A 33 0.624 -10.429 21.705 1.00 0.00 C ATOM 575 CD2 TYR A 33 -0.854 -11.298 20.049 1.00 0.00 C ATOM 576 CE1 TYR A 33 1.449 -11.527 21.552 1.00 0.00 C ATOM 577 CE2 TYR A 33 -0.036 -12.400 19.890 1.00 0.00 C ATOM 578 CZ TYR A 33 1.114 -12.510 20.643 1.00 0.00 C ATOM 579 OH TYR A 33 1.931 -13.605 20.489 1.00 0.00 O ATOM 0 H TYR A 33 -2.289 -6.319 19.796 1.00 0.00 H new ATOM 0 HA TYR A 33 0.031 -7.582 20.676 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.498 -8.844 22.187 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -2.445 -9.355 20.805 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.888 -9.662 22.418 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.753 -11.215 19.457 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.350 -11.615 22.140 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.296 -13.171 19.180 1.00 0.00 H new ATOM 0 HH TYR A 33 1.552 -14.203 19.811 1.00 0.00 H new ATOM 589 N LEU A 34 0.175 -8.765 18.418 1.00 0.00 N ATOM 590 CA LEU A 34 0.345 -9.130 17.015 1.00 0.00 C ATOM 591 C LEU A 34 1.104 -10.448 16.896 1.00 0.00 C ATOM 592 O LEU A 34 1.946 -10.767 17.736 1.00 0.00 O ATOM 593 CB LEU A 34 1.092 -8.025 16.261 1.00 0.00 C ATOM 594 CG LEU A 34 0.988 -8.091 14.735 1.00 0.00 C ATOM 595 CD1 LEU A 34 -0.463 -7.984 14.290 1.00 0.00 C ATOM 596 CD2 LEU A 34 1.820 -6.989 14.101 1.00 0.00 C ATOM 0 H LEU A 34 0.968 -9.004 19.013 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.643 -9.252 16.570 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.711 -7.059 16.594 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.145 -8.065 16.539 1.00 0.00 H new ATOM 0 HG LEU A 34 1.377 -9.055 14.405 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.515 -8.033 13.202 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.036 -8.806 14.718 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.879 -7.036 14.631 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.736 -7.048 13.016 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.458 -6.019 14.440 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.864 -7.108 14.391 1.00 0.00 H new ATOM 608 N THR A 35 0.801 -11.209 15.850 1.00 0.00 N ATOM 609 CA THR A 35 1.453 -12.495 15.628 1.00 0.00 C ATOM 610 C THR A 35 2.311 -12.471 14.371 1.00 0.00 C ATOM 611 O THR A 35 2.099 -11.650 13.477 1.00 0.00 O ATOM 612 CB THR A 35 0.423 -13.636 15.508 1.00 0.00 C ATOM 613 OG1 THR A 35 1.086 -14.864 15.183 1.00 0.00 O ATOM 614 CG2 THR A 35 -0.620 -13.319 14.447 1.00 0.00 C ATOM 0 H THR A 35 0.109 -10.958 15.143 1.00 0.00 H new ATOM 0 HA THR A 35 2.089 -12.676 16.495 1.00 0.00 H new ATOM 0 HB THR A 35 -0.082 -13.740 16.468 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.425 -15.584 15.110 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.334 -14.140 14.382 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.144 -12.402 14.715 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.130 -13.188 13.482 1.00 0.00 H new ATOM 622 N ARG A 36 3.282 -13.376 14.311 1.00 0.00 N ATOM 623 CA ARG A 36 4.174 -13.470 13.162 1.00 0.00 C ATOM 624 C ARG A 36 3.389 -13.818 11.904 1.00 0.00 C ATOM 625 O ARG A 36 3.678 -13.315 10.818 1.00 0.00 O ATOM 626 CB ARG A 36 5.243 -14.532 13.413 1.00 0.00 C ATOM 627 CG ARG A 36 6.398 -14.479 12.428 1.00 0.00 C ATOM 628 CD ARG A 36 7.436 -15.544 12.734 1.00 0.00 C ATOM 629 NE ARG A 36 6.903 -16.893 12.565 1.00 0.00 N ATOM 630 CZ ARG A 36 7.454 -17.978 13.103 1.00 0.00 C ATOM 631 NH1 ARG A 36 8.550 -17.872 13.842 1.00 0.00 N ATOM 632 NH2 ARG A 36 6.909 -19.170 12.902 1.00 0.00 N ATOM 0 H ARG A 36 3.471 -14.056 15.047 1.00 0.00 H new ATOM 0 HA ARG A 36 4.655 -12.503 13.019 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.633 -14.411 14.424 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.781 -15.518 13.366 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.021 -14.617 11.415 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.864 -13.494 12.463 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.297 -15.410 12.079 1.00 0.00 H new ATOM 0 HD3 ARG A 36 7.791 -15.420 13.757 1.00 0.00 H new ATOM 0 HE ARG A 36 6.060 -17.010 12.002 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.973 -16.957 13.999 1.00 0.00 H new ATOM 0 HH12 ARG A 36 8.970 -18.705 14.253 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.066 -19.256 12.334 1.00 0.00 H new ATOM 0 HH22 ARG A 36 7.333 -20.001 13.315 1.00 0.00 H new ATOM 646 N ASP A 37 2.393 -14.682 12.065 1.00 0.00 N ATOM 647 CA ASP A 37 1.559 -15.108 10.947 1.00 0.00 C ATOM 648 C ASP A 37 0.815 -13.923 10.339 1.00 0.00 C ATOM 649 O ASP A 37 0.438 -13.951 9.167 1.00 0.00 O ATOM 650 CB ASP A 37 0.561 -16.172 11.406 1.00 0.00 C ATOM 651 CG ASP A 37 1.246 -17.434 11.894 1.00 0.00 C ATOM 652 OD1 ASP A 37 1.621 -17.483 13.084 1.00 0.00 O ATOM 653 OD2 ASP A 37 1.408 -18.373 11.085 1.00 0.00 O ATOM 0 H ASP A 37 2.143 -15.102 12.960 1.00 0.00 H new ATOM 0 HA ASP A 37 2.209 -15.535 10.183 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.058 -15.765 12.206 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.107 -16.420 10.581 1.00 0.00 H new ATOM 658 N ARG A 38 0.611 -12.883 11.141 1.00 0.00 N ATOM 659 CA ARG A 38 -0.086 -11.689 10.679 1.00 0.00 C ATOM 660 C ARG A 38 0.861 -10.781 9.903 1.00 0.00 C ATOM 661 O ARG A 38 0.595 -10.431 8.755 1.00 0.00 O ATOM 662 CB ARG A 38 -0.688 -10.929 11.863 1.00 0.00 C ATOM 663 CG ARG A 38 -1.526 -9.726 11.456 1.00 0.00 C ATOM 664 CD ARG A 38 -2.741 -10.138 10.639 1.00 0.00 C ATOM 665 NE ARG A 38 -3.547 -8.987 10.240 1.00 0.00 N ATOM 666 CZ ARG A 38 -4.564 -9.056 9.388 1.00 0.00 C ATOM 667 NH1 ARG A 38 -4.899 -10.219 8.843 1.00 0.00 N ATOM 668 NH2 ARG A 38 -5.246 -7.961 9.078 1.00 0.00 N ATOM 0 H ARG A 38 0.918 -12.843 12.113 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.892 -12.001 10.015 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.307 -11.612 12.445 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.118 -10.595 12.516 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.852 -9.191 12.348 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.914 -9.036 10.875 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.414 -10.678 9.750 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.354 -10.825 11.222 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.315 -8.077 10.639 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.375 -11.062 9.078 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.680 -10.270 8.189 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.990 -7.066 9.494 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.027 -8.015 8.424 1.00 0.00 H new ATOM 682 N ARG A 39 1.968 -10.406 10.539 1.00 0.00 N ATOM 683 CA ARG A 39 2.962 -9.544 9.907 1.00 0.00 C ATOM 684 C ARG A 39 3.360 -10.078 8.534 1.00 0.00 C ATOM 685 O ARG A 39 3.659 -9.310 7.620 1.00 0.00 O ATOM 686 CB ARG A 39 4.203 -9.436 10.797 1.00 0.00 C ATOM 687 CG ARG A 39 3.926 -8.821 12.158 1.00 0.00 C ATOM 688 CD ARG A 39 5.167 -8.817 13.037 1.00 0.00 C ATOM 689 NE ARG A 39 5.665 -10.166 13.295 1.00 0.00 N ATOM 690 CZ ARG A 39 6.235 -10.536 14.439 1.00 0.00 C ATOM 691 NH1 ARG A 39 6.352 -9.671 15.437 1.00 0.00 N ATOM 692 NH2 ARG A 39 6.683 -11.775 14.587 1.00 0.00 N ATOM 0 H ARG A 39 2.199 -10.686 11.492 1.00 0.00 H new ATOM 0 HA ARG A 39 2.519 -8.557 9.777 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.627 -10.430 10.937 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.956 -8.838 10.284 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.568 -7.800 12.030 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.131 -9.378 12.654 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.949 -8.229 12.556 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.938 -8.329 13.984 1.00 0.00 H new ATOM 0 HE ARG A 39 5.570 -10.863 12.557 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.004 -8.718 15.329 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.790 -9.958 16.312 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.591 -12.445 13.824 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.120 -12.058 15.464 1.00 0.00 H new ATOM 706 N TYR A 40 3.347 -11.399 8.398 1.00 0.00 N ATOM 707 CA TYR A 40 3.721 -12.051 7.148 1.00 0.00 C ATOM 708 C TYR A 40 2.663 -11.853 6.062 1.00 0.00 C ATOM 709 O TYR A 40 2.951 -11.305 4.997 1.00 0.00 O ATOM 710 CB TYR A 40 3.946 -13.545 7.393 1.00 0.00 C ATOM 711 CG TYR A 40 4.314 -14.325 6.150 1.00 0.00 C ATOM 712 CD1 TYR A 40 5.416 -13.967 5.382 1.00 0.00 C ATOM 713 CD2 TYR A 40 3.563 -15.422 5.749 1.00 0.00 C ATOM 714 CE1 TYR A 40 5.757 -14.681 4.249 1.00 0.00 C ATOM 715 CE2 TYR A 40 3.898 -16.140 4.616 1.00 0.00 C ATOM 716 CZ TYR A 40 4.994 -15.767 3.871 1.00 0.00 C ATOM 717 OH TYR A 40 5.331 -16.480 2.743 1.00 0.00 O ATOM 0 H TYR A 40 3.080 -12.043 9.143 1.00 0.00 H new ATOM 0 HA TYR A 40 4.644 -11.591 6.795 1.00 0.00 H new ATOM 0 HB2 TYR A 40 4.737 -13.666 8.133 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.040 -13.973 7.823 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.015 -13.118 5.675 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.703 -15.719 6.332 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.616 -14.391 3.662 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.302 -16.990 4.317 1.00 0.00 H new ATOM 0 HH TYR A 40 4.694 -17.214 2.617 1.00 0.00 H new ATOM 727 N GLU A 41 1.443 -12.305 6.337 1.00 0.00 N ATOM 728 CA GLU A 41 0.349 -12.196 5.375 1.00 0.00 C ATOM 729 C GLU A 41 0.087 -10.745 4.975 1.00 0.00 C ATOM 730 O GLU A 41 -0.126 -10.448 3.799 1.00 0.00 O ATOM 731 CB GLU A 41 -0.927 -12.820 5.949 1.00 0.00 C ATOM 732 CG GLU A 41 -1.398 -12.180 7.244 1.00 0.00 C ATOM 733 CD GLU A 41 -2.643 -12.840 7.802 1.00 0.00 C ATOM 734 OE1 GLU A 41 -3.758 -12.418 7.427 1.00 0.00 O ATOM 735 OE2 GLU A 41 -2.504 -13.779 8.615 1.00 0.00 O ATOM 0 H GLU A 41 1.186 -12.750 7.218 1.00 0.00 H new ATOM 0 HA GLU A 41 0.646 -12.740 4.478 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.722 -12.744 5.207 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.754 -13.882 6.122 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.599 -12.236 7.984 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.599 -11.123 7.070 1.00 0.00 H new ATOM 742 N VAL A 42 0.106 -9.845 5.953 1.00 0.00 N ATOM 743 CA VAL A 42 -0.140 -8.430 5.693 1.00 0.00 C ATOM 744 C VAL A 42 1.010 -7.796 4.916 1.00 0.00 C ATOM 745 O VAL A 42 0.833 -6.770 4.261 1.00 0.00 O ATOM 746 CB VAL A 42 -0.361 -7.643 6.999 1.00 0.00 C ATOM 747 CG1 VAL A 42 -1.448 -8.296 7.838 1.00 0.00 C ATOM 748 CG2 VAL A 42 0.936 -7.526 7.786 1.00 0.00 C ATOM 0 H VAL A 42 0.289 -10.069 6.931 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.047 -8.380 5.091 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.689 -6.636 6.741 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.590 -7.726 8.756 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.381 -8.315 7.274 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.153 -9.316 8.085 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.755 -6.967 8.704 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.302 -8.522 8.034 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.681 -7.005 7.184 1.00 0.00 H new ATOM 758 N ALA A 43 2.186 -8.410 4.987 1.00 0.00 N ATOM 759 CA ALA A 43 3.359 -7.893 4.289 1.00 0.00 C ATOM 760 C ALA A 43 3.337 -8.301 2.822 1.00 0.00 C ATOM 761 O ALA A 43 3.900 -7.617 1.965 1.00 0.00 O ATOM 762 CB ALA A 43 4.630 -8.390 4.957 1.00 0.00 C ATOM 0 H ALA A 43 2.353 -9.264 5.519 1.00 0.00 H new ATOM 0 HA ALA A 43 3.338 -6.804 4.341 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.497 -7.997 4.427 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.653 -8.051 5.993 1.00 0.00 H new ATOM 0 HB3 ALA A 43 4.652 -9.479 4.932 1.00 0.00 H new ATOM 768 N ARG A 44 2.686 -9.422 2.543 1.00 0.00 N ATOM 769 CA ARG A 44 2.580 -9.934 1.185 1.00 0.00 C ATOM 770 C ARG A 44 1.565 -9.134 0.376 1.00 0.00 C ATOM 771 O ARG A 44 1.710 -8.975 -0.836 1.00 0.00 O ATOM 772 CB ARG A 44 2.175 -11.405 1.222 1.00 0.00 C ATOM 773 CG ARG A 44 3.286 -12.334 1.682 1.00 0.00 C ATOM 774 CD ARG A 44 2.819 -13.780 1.736 1.00 0.00 C ATOM 775 NE ARG A 44 2.382 -14.266 0.430 1.00 0.00 N ATOM 776 CZ ARG A 44 1.974 -15.511 0.206 1.00 0.00 C ATOM 777 NH1 ARG A 44 1.942 -16.393 1.197 1.00 0.00 N ATOM 778 NH2 ARG A 44 1.597 -15.875 -1.012 1.00 0.00 N ATOM 0 H ARG A 44 2.221 -9.997 3.245 1.00 0.00 H new ATOM 0 HA ARG A 44 3.552 -9.835 0.702 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.319 -11.520 1.887 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.849 -11.708 0.227 1.00 0.00 H new ATOM 0 HG2 ARG A 44 4.135 -12.250 1.004 1.00 0.00 H new ATOM 0 HG3 ARG A 44 3.634 -12.026 2.668 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.630 -14.409 2.103 1.00 0.00 H new ATOM 0 HD3 ARG A 44 1.999 -13.869 2.448 1.00 0.00 H new ATOM 0 HE ARG A 44 2.390 -13.614 -0.354 1.00 0.00 H new ATOM 0 HH11 ARG A 44 2.231 -16.117 2.135 1.00 0.00 H new ATOM 0 HH12 ARG A 44 1.628 -17.347 1.020 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.620 -15.200 -1.776 1.00 0.00 H new ATOM 0 HH22 ARG A 44 1.284 -16.830 -1.185 1.00 0.00 H new ATOM 792 N VAL A 45 0.537 -8.635 1.055 1.00 0.00 N ATOM 793 CA VAL A 45 -0.509 -7.858 0.399 1.00 0.00 C ATOM 794 C VAL A 45 -0.153 -6.374 0.346 1.00 0.00 C ATOM 795 O VAL A 45 -0.532 -5.669 -0.589 1.00 0.00 O ATOM 796 CB VAL A 45 -1.864 -8.029 1.117 1.00 0.00 C ATOM 797 CG1 VAL A 45 -2.172 -9.502 1.325 1.00 0.00 C ATOM 798 CG2 VAL A 45 -1.872 -7.289 2.447 1.00 0.00 C ATOM 0 H VAL A 45 0.406 -8.755 2.059 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.592 -8.238 -0.619 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.640 -7.597 0.485 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.131 -9.605 1.833 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -2.217 -10.004 0.359 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.389 -9.955 1.933 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.838 -7.425 2.933 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.084 -7.684 3.088 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.700 -6.227 2.273 1.00 0.00 H new ATOM 808 N LEU A 46 0.577 -5.908 1.354 1.00 0.00 N ATOM 809 CA LEU A 46 0.970 -4.507 1.430 1.00 0.00 C ATOM 810 C LEU A 46 2.356 -4.286 0.830 1.00 0.00 C ATOM 811 O LEU A 46 2.882 -3.172 0.854 1.00 0.00 O ATOM 812 CB LEU A 46 0.931 -4.037 2.886 1.00 0.00 C ATOM 813 CG LEU A 46 0.126 -2.763 3.136 1.00 0.00 C ATOM 814 CD1 LEU A 46 -1.319 -2.953 2.697 1.00 0.00 C ATOM 815 CD2 LEU A 46 0.190 -2.378 4.605 1.00 0.00 C ATOM 0 H LEU A 46 0.908 -6.481 2.130 1.00 0.00 H new ATOM 0 HA LEU A 46 0.263 -3.919 0.846 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.515 -4.837 3.498 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.954 -3.874 3.226 1.00 0.00 H new ATOM 0 HG LEU A 46 0.561 -1.956 2.547 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.879 -2.036 2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.348 -3.188 1.633 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.766 -3.771 3.261 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.388 -1.468 4.768 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.223 -3.184 5.211 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.227 -2.205 4.891 1.00 0.00 H new ATOM 827 N ASN A 47 2.940 -5.353 0.291 1.00 0.00 N ATOM 828 CA ASN A 47 4.259 -5.285 -0.333 1.00 0.00 C ATOM 829 C ASN A 47 5.303 -4.730 0.632 1.00 0.00 C ATOM 830 O ASN A 47 6.212 -4.005 0.225 1.00 0.00 O ATOM 831 CB ASN A 47 4.202 -4.422 -1.598 1.00 0.00 C ATOM 832 CG ASN A 47 3.461 -5.096 -2.739 1.00 0.00 C ATOM 833 OD1 ASN A 47 2.471 -5.918 -2.408 1.00 0.00 O flip ATOM 834 ND2 ASN A 47 3.775 -4.879 -3.910 1.00 0.00 N flip ATOM 0 H ASN A 47 2.517 -6.281 0.274 1.00 0.00 H new ATOM 0 HA ASN A 47 4.554 -6.299 -0.603 1.00 0.00 H new ATOM 0 HB2 ASN A 47 3.715 -3.475 -1.364 1.00 0.00 H new ATOM 0 HB3 ASN A 47 5.217 -4.188 -1.918 1.00 0.00 H new ATOM 0 HD21 ASN A 47 4.542 -4.241 -4.123 1.00 0.00 H new ATOM 0 HD22 ASN A 47 3.268 -5.338 -4.667 1.00 0.00 H new ATOM 841 N LEU A 48 5.175 -5.081 1.907 1.00 0.00 N ATOM 842 CA LEU A 48 6.115 -4.620 2.924 1.00 0.00 C ATOM 843 C LEU A 48 6.909 -5.788 3.499 1.00 0.00 C ATOM 844 O LEU A 48 6.719 -6.936 3.099 1.00 0.00 O ATOM 845 CB LEU A 48 5.374 -3.891 4.049 1.00 0.00 C ATOM 846 CG LEU A 48 4.428 -2.775 3.598 1.00 0.00 C ATOM 847 CD1 LEU A 48 3.886 -2.020 4.801 1.00 0.00 C ATOM 848 CD2 LEU A 48 5.130 -1.823 2.640 1.00 0.00 C ATOM 0 H LEU A 48 4.431 -5.682 2.261 1.00 0.00 H new ATOM 0 HA LEU A 48 6.810 -3.927 2.449 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.800 -4.623 4.617 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.111 -3.466 4.730 1.00 0.00 H new ATOM 0 HG LEU A 48 3.591 -3.230 3.069 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.215 -1.230 4.463 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.340 -2.708 5.447 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.714 -1.580 5.357 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.438 -1.039 2.334 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.989 -1.374 3.138 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.466 -2.373 1.761 1.00 0.00 H new ATOM 860 N THR A 49 7.809 -5.485 4.430 1.00 0.00 N ATOM 861 CA THR A 49 8.630 -6.509 5.064 1.00 0.00 C ATOM 862 C THR A 49 8.032 -6.928 6.404 1.00 0.00 C ATOM 863 O THR A 49 7.349 -6.143 7.058 1.00 0.00 O ATOM 864 CB THR A 49 10.073 -6.015 5.287 1.00 0.00 C ATOM 865 OG1 THR A 49 10.581 -5.427 4.083 1.00 0.00 O ATOM 866 CG2 THR A 49 10.979 -7.161 5.716 1.00 0.00 C ATOM 0 H THR A 49 7.988 -4.537 4.762 1.00 0.00 H new ATOM 0 HA THR A 49 8.652 -7.366 4.391 1.00 0.00 H new ATOM 0 HB THR A 49 10.058 -5.267 6.080 1.00 0.00 H new ATOM 0 HG1 THR A 49 10.453 -4.456 4.114 1.00 0.00 H new ATOM 0 HG21 THR A 49 11.992 -6.787 5.867 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.608 -7.589 6.647 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.987 -7.928 4.941 1.00 0.00 H new ATOM 874 N GLU A 50 8.293 -8.170 6.802 1.00 0.00 N ATOM 875 CA GLU A 50 7.780 -8.702 8.061 1.00 0.00 C ATOM 876 C GLU A 50 8.137 -7.793 9.235 1.00 0.00 C ATOM 877 O GLU A 50 7.330 -7.589 10.142 1.00 0.00 O ATOM 878 CB GLU A 50 8.337 -10.105 8.306 1.00 0.00 C ATOM 879 CG GLU A 50 8.025 -11.090 7.191 1.00 0.00 C ATOM 880 CD GLU A 50 8.613 -12.463 7.447 1.00 0.00 C ATOM 881 OE1 GLU A 50 7.935 -13.290 8.093 1.00 0.00 O ATOM 882 OE2 GLU A 50 9.753 -12.713 7.000 1.00 0.00 O ATOM 0 H GLU A 50 8.859 -8.829 6.268 1.00 0.00 H new ATOM 0 HA GLU A 50 6.694 -8.750 7.985 1.00 0.00 H new ATOM 0 HB2 GLU A 50 9.418 -10.041 8.430 1.00 0.00 H new ATOM 0 HB3 GLU A 50 7.931 -10.489 9.242 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.944 -11.176 7.079 1.00 0.00 H new ATOM 0 HG3 GLU A 50 8.413 -10.702 6.249 1.00 0.00 H new ATOM 889 N ARG A 51 9.350 -7.251 9.209 1.00 0.00 N ATOM 890 CA ARG A 51 9.818 -6.368 10.273 1.00 0.00 C ATOM 891 C ARG A 51 9.145 -5.001 10.198 1.00 0.00 C ATOM 892 O ARG A 51 8.750 -4.440 11.219 1.00 0.00 O ATOM 893 CB ARG A 51 11.336 -6.205 10.191 1.00 0.00 C ATOM 894 CG ARG A 51 12.098 -7.502 10.409 1.00 0.00 C ATOM 895 CD ARG A 51 13.598 -7.268 10.418 1.00 0.00 C ATOM 896 NE ARG A 51 14.076 -6.729 9.147 1.00 0.00 N ATOM 897 CZ ARG A 51 15.215 -6.056 9.011 1.00 0.00 C ATOM 898 NH1 ARG A 51 15.987 -5.833 10.066 1.00 0.00 N ATOM 899 NH2 ARG A 51 15.582 -5.604 7.820 1.00 0.00 N ATOM 0 H ARG A 51 10.028 -7.407 8.463 1.00 0.00 H new ATOM 0 HA ARG A 51 9.553 -6.824 11.227 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.598 -5.799 9.214 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.656 -5.476 10.935 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.793 -7.951 11.354 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.844 -8.212 9.622 1.00 0.00 H new ATOM 0 HD2 ARG A 51 13.852 -6.578 11.223 1.00 0.00 H new ATOM 0 HD3 ARG A 51 14.110 -8.207 10.629 1.00 0.00 H new ATOM 0 HE ARG A 51 13.503 -6.877 8.316 1.00 0.00 H new ATOM 0 HH11 ARG A 51 15.708 -6.178 10.984 1.00 0.00 H new ATOM 0 HH12 ARG A 51 16.860 -5.317 9.959 1.00 0.00 H new ATOM 0 HH21 ARG A 51 14.990 -5.772 7.006 1.00 0.00 H new ATOM 0 HH22 ARG A 51 16.456 -5.088 7.717 1.00 0.00 H new ATOM 913 N GLN A 52 9.014 -4.473 8.984 1.00 0.00 N ATOM 914 CA GLN A 52 8.396 -3.165 8.779 1.00 0.00 C ATOM 915 C GLN A 52 6.995 -3.102 9.384 1.00 0.00 C ATOM 916 O GLN A 52 6.497 -2.020 9.698 1.00 0.00 O ATOM 917 CB GLN A 52 8.332 -2.837 7.286 1.00 0.00 C ATOM 918 CG GLN A 52 9.698 -2.671 6.638 1.00 0.00 C ATOM 919 CD GLN A 52 9.611 -2.323 5.164 1.00 0.00 C ATOM 920 OE1 GLN A 52 10.484 -2.689 4.376 1.00 0.00 O ATOM 921 NE2 GLN A 52 8.559 -1.608 4.782 1.00 0.00 N ATOM 0 H GLN A 52 9.327 -4.930 8.128 1.00 0.00 H new ATOM 0 HA GLN A 52 9.016 -2.426 9.287 1.00 0.00 H new ATOM 0 HB2 GLN A 52 7.790 -3.630 6.772 1.00 0.00 H new ATOM 0 HB3 GLN A 52 7.760 -1.919 7.149 1.00 0.00 H new ATOM 0 HG2 GLN A 52 10.250 -1.889 7.159 1.00 0.00 H new ATOM 0 HG3 GLN A 52 10.266 -3.594 6.756 1.00 0.00 H new ATOM 0 HE21 GLN A 52 7.858 -1.325 5.467 1.00 0.00 H new ATOM 0 HE22 GLN A 52 8.452 -1.342 3.803 1.00 0.00 H new ATOM 930 N VAL A 53 6.359 -4.260 9.545 1.00 0.00 N ATOM 931 CA VAL A 53 5.014 -4.315 10.110 1.00 0.00 C ATOM 932 C VAL A 53 5.022 -3.995 11.603 1.00 0.00 C ATOM 933 O VAL A 53 4.417 -3.016 12.040 1.00 0.00 O ATOM 934 CB VAL A 53 4.368 -5.700 9.901 1.00 0.00 C ATOM 935 CG1 VAL A 53 2.935 -5.709 10.411 1.00 0.00 C ATOM 936 CG2 VAL A 53 4.418 -6.098 8.433 1.00 0.00 C ATOM 0 H VAL A 53 6.751 -5.168 9.294 1.00 0.00 H new ATOM 0 HA VAL A 53 4.427 -3.563 9.584 1.00 0.00 H new ATOM 0 HB VAL A 53 4.937 -6.432 10.474 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.499 -6.695 10.253 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.926 -5.474 11.475 1.00 0.00 H new ATOM 0 HG13 VAL A 53 2.352 -4.964 9.870 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.958 -7.078 8.306 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.877 -5.363 7.838 1.00 0.00 H new ATOM 0 HG23 VAL A 53 5.456 -6.139 8.102 1.00 0.00 H new ATOM 946 N LYS A 54 5.713 -4.825 12.378 1.00 0.00 N ATOM 947 CA LYS A 54 5.796 -4.642 13.825 1.00 0.00 C ATOM 948 C LYS A 54 6.448 -3.310 14.190 1.00 0.00 C ATOM 949 O LYS A 54 5.984 -2.610 15.089 1.00 0.00 O ATOM 950 CB LYS A 54 6.577 -5.796 14.458 1.00 0.00 C ATOM 951 CG LYS A 54 7.867 -6.130 13.725 1.00 0.00 C ATOM 952 CD LYS A 54 8.616 -7.270 14.400 1.00 0.00 C ATOM 953 CE LYS A 54 9.234 -6.826 15.716 1.00 0.00 C ATOM 954 NZ LYS A 54 9.955 -7.938 16.395 1.00 0.00 N ATOM 0 H LYS A 54 6.226 -5.634 12.028 1.00 0.00 H new ATOM 0 HA LYS A 54 4.778 -4.634 14.216 1.00 0.00 H new ATOM 0 HB2 LYS A 54 6.811 -5.542 15.492 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.943 -6.682 14.484 1.00 0.00 H new ATOM 0 HG2 LYS A 54 7.640 -6.403 12.694 1.00 0.00 H new ATOM 0 HG3 LYS A 54 8.504 -5.247 13.688 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.933 -8.100 14.579 1.00 0.00 H new ATOM 0 HD3 LYS A 54 9.398 -7.638 13.735 1.00 0.00 H new ATOM 0 HE2 LYS A 54 9.925 -6.004 15.533 1.00 0.00 H new ATOM 0 HE3 LYS A 54 8.453 -6.445 16.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 10.362 -7.594 17.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 9.290 -8.713 16.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 10.717 -8.285 15.779 1.00 0.00 H new ATOM 968 N ILE A 55 7.524 -2.966 13.491 1.00 0.00 N ATOM 969 CA ILE A 55 8.237 -1.720 13.751 1.00 0.00 C ATOM 970 C ILE A 55 7.336 -0.506 13.531 1.00 0.00 C ATOM 971 O ILE A 55 7.394 0.462 14.289 1.00 0.00 O ATOM 972 CB ILE A 55 9.491 -1.591 12.863 1.00 0.00 C ATOM 973 CG1 ILE A 55 10.425 -2.781 13.094 1.00 0.00 C ATOM 974 CG2 ILE A 55 10.214 -0.281 13.148 1.00 0.00 C ATOM 975 CD1 ILE A 55 11.615 -2.813 12.158 1.00 0.00 C ATOM 0 H ILE A 55 7.922 -3.531 12.741 1.00 0.00 H new ATOM 0 HA ILE A 55 8.546 -1.748 14.796 1.00 0.00 H new ATOM 0 HB ILE A 55 9.180 -1.590 11.818 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.784 -2.755 14.123 1.00 0.00 H new ATOM 0 HG13 ILE A 55 9.858 -3.704 12.978 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.096 -0.207 12.512 1.00 0.00 H new ATOM 0 HG22 ILE A 55 9.546 0.555 12.941 1.00 0.00 H new ATOM 0 HG23 ILE A 55 10.517 -0.253 14.195 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.231 -3.684 12.382 1.00 0.00 H new ATOM 0 HD12 ILE A 55 11.266 -2.871 11.127 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.206 -1.907 12.290 1.00 0.00 H new ATOM 987 N TRP A 56 6.504 -0.564 12.495 1.00 0.00 N ATOM 988 CA TRP A 56 5.597 0.536 12.179 1.00 0.00 C ATOM 989 C TRP A 56 4.703 0.871 13.369 1.00 0.00 C ATOM 990 O TRP A 56 4.687 2.005 13.847 1.00 0.00 O ATOM 991 CB TRP A 56 4.737 0.187 10.963 1.00 0.00 C ATOM 992 CG TRP A 56 3.841 1.307 10.529 1.00 0.00 C ATOM 993 CD1 TRP A 56 2.535 1.495 10.880 1.00 0.00 C ATOM 994 CD2 TRP A 56 4.186 2.395 9.664 1.00 0.00 C ATOM 995 NE1 TRP A 56 2.046 2.634 10.287 1.00 0.00 N ATOM 996 CE2 TRP A 56 3.040 3.204 9.534 1.00 0.00 C ATOM 997 CE3 TRP A 56 5.351 2.767 8.985 1.00 0.00 C ATOM 998 CZ2 TRP A 56 3.027 4.359 8.755 1.00 0.00 C ATOM 999 CZ3 TRP A 56 5.336 3.913 8.214 1.00 0.00 C ATOM 1000 CH2 TRP A 56 4.181 4.697 8.104 1.00 0.00 C ATOM 0 H TRP A 56 6.439 -1.360 11.860 1.00 0.00 H new ATOM 0 HA TRP A 56 6.203 1.412 11.947 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.388 -0.090 10.134 1.00 0.00 H new ATOM 0 HB3 TRP A 56 4.128 -0.687 11.196 1.00 0.00 H new ATOM 0 HD1 TRP A 56 1.969 0.843 11.529 1.00 0.00 H new ATOM 0 HE1 TRP A 56 1.098 2.996 10.390 1.00 0.00 H new ATOM 0 HE3 TRP A 56 6.247 2.169 9.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.138 4.965 8.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 6.231 4.210 7.687 1.00 0.00 H new ATOM 0 HH2 TRP A 56 4.202 5.587 7.492 1.00 0.00 H new ATOM 1011 N PHE A 57 3.956 -0.124 13.842 1.00 0.00 N ATOM 1012 CA PHE A 57 3.059 0.070 14.978 1.00 0.00 C ATOM 1013 C PHE A 57 3.841 0.465 16.227 1.00 0.00 C ATOM 1014 O PHE A 57 3.334 1.190 17.085 1.00 0.00 O ATOM 1015 CB PHE A 57 2.250 -1.200 15.245 1.00 0.00 C ATOM 1016 CG PHE A 57 1.248 -1.510 14.169 1.00 0.00 C ATOM 1017 CD1 PHE A 57 0.016 -0.876 14.151 1.00 0.00 C ATOM 1018 CD2 PHE A 57 1.537 -2.432 13.175 1.00 0.00 C ATOM 1019 CE1 PHE A 57 -0.909 -1.155 13.163 1.00 0.00 C ATOM 1020 CE2 PHE A 57 0.616 -2.716 12.185 1.00 0.00 C ATOM 1021 CZ PHE A 57 -0.609 -2.076 12.179 1.00 0.00 C ATOM 0 H PHE A 57 3.954 -1.069 13.458 1.00 0.00 H new ATOM 0 HA PHE A 57 2.372 0.879 14.731 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.934 -2.042 15.347 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.729 -1.096 16.197 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -0.224 -0.155 14.918 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.493 -2.934 13.174 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -1.865 -0.653 13.161 1.00 0.00 H new ATOM 0 HE2 PHE A 57 0.853 -3.437 11.417 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.330 -2.296 11.406 1.00 0.00 H new ATOM 1031 N GLN A 58 5.077 -0.018 16.323 1.00 0.00 N ATOM 1032 CA GLN A 58 5.930 0.286 17.465 1.00 0.00 C ATOM 1033 C GLN A 58 6.109 1.793 17.622 1.00 0.00 C ATOM 1034 O GLN A 58 5.927 2.337 18.712 1.00 0.00 O ATOM 1035 CB GLN A 58 7.293 -0.387 17.301 1.00 0.00 C ATOM 1036 CG GLN A 58 8.169 -0.297 18.537 1.00 0.00 C ATOM 1037 CD GLN A 58 7.586 -1.035 19.729 1.00 0.00 C ATOM 1038 OE1 GLN A 58 6.866 -2.119 19.465 1.00 0.00 O flip ATOM 1039 NE2 GLN A 58 7.787 -0.637 20.877 1.00 0.00 N flip ATOM 0 H GLN A 58 5.509 -0.621 15.623 1.00 0.00 H new ATOM 0 HA GLN A 58 5.447 -0.100 18.363 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.142 -1.437 17.049 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.816 0.071 16.461 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.153 -0.706 18.309 1.00 0.00 H new ATOM 0 HG3 GLN A 58 8.312 0.751 18.799 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.346 0.201 21.036 1.00 0.00 H new ATOM 0 HE22 GLN A 58 7.394 -1.145 21.669 1.00 0.00 H new ATOM 1048 N ASN A 59 6.466 2.459 16.527 1.00 0.00 N ATOM 1049 CA ASN A 59 6.668 3.905 16.543 1.00 0.00 C ATOM 1050 C ASN A 59 5.411 4.628 17.015 1.00 0.00 C ATOM 1051 O ASN A 59 5.483 5.546 17.834 1.00 0.00 O ATOM 1052 CB ASN A 59 7.060 4.406 15.151 1.00 0.00 C ATOM 1053 CG ASN A 59 8.471 4.003 14.766 1.00 0.00 C ATOM 1054 OD1 ASN A 59 9.434 4.703 15.078 1.00 0.00 O ATOM 1055 ND2 ASN A 59 8.599 2.876 14.078 1.00 0.00 N ATOM 0 H ASN A 59 6.621 2.021 15.619 1.00 0.00 H new ATOM 0 HA ASN A 59 7.476 4.121 17.242 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.359 4.011 14.415 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.975 5.492 15.122 1.00 0.00 H new ATOM 0 HD21 ASN A 59 9.523 2.559 13.786 1.00 0.00 H new ATOM 0 HD22 ASN A 59 7.773 2.327 13.841 1.00 0.00 H new ATOM 1062 N ARG A 60 4.261 4.210 16.496 1.00 0.00 N ATOM 1063 CA ARG A 60 2.986 4.818 16.864 1.00 0.00 C ATOM 1064 C ARG A 60 2.769 4.773 18.375 1.00 0.00 C ATOM 1065 O ARG A 60 2.053 5.604 18.932 1.00 0.00 O ATOM 1066 CB ARG A 60 1.830 4.112 16.155 1.00 0.00 C ATOM 1067 CG ARG A 60 1.852 4.273 14.643 1.00 0.00 C ATOM 1068 CD ARG A 60 0.622 3.653 14.002 1.00 0.00 C ATOM 1069 NE ARG A 60 0.568 3.903 12.564 1.00 0.00 N ATOM 1070 CZ ARG A 60 -0.564 4.089 11.891 1.00 0.00 C ATOM 1071 NH1 ARG A 60 -1.731 4.054 12.521 1.00 0.00 N ATOM 1072 NH2 ARG A 60 -0.531 4.308 10.583 1.00 0.00 N ATOM 0 H ARG A 60 4.185 3.452 15.818 1.00 0.00 H new ATOM 0 HA ARG A 60 3.014 5.861 16.550 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.860 3.050 16.399 1.00 0.00 H new ATOM 0 HB3 ARG A 60 0.887 4.501 16.540 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.902 5.332 14.389 1.00 0.00 H new ATOM 0 HG3 ARG A 60 2.750 3.805 14.239 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.622 2.578 14.183 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.274 4.056 14.474 1.00 0.00 H new ATOM 0 HE ARG A 60 1.447 3.937 12.047 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -1.763 3.884 13.526 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.596 4.197 12.000 1.00 0.00 H new ATOM 0 HH21 ARG A 60 0.363 4.334 10.093 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.400 4.451 10.068 1.00 0.00 H new ATOM 1086 N ARG A 61 3.384 3.796 19.032 1.00 0.00 N ATOM 1087 CA ARG A 61 3.254 3.654 20.476 1.00 0.00 C ATOM 1088 C ARG A 61 4.224 4.579 21.206 1.00 0.00 C ATOM 1089 O ARG A 61 3.929 5.066 22.297 1.00 0.00 O ATOM 1090 CB ARG A 61 3.498 2.203 20.897 1.00 0.00 C ATOM 1091 CG ARG A 61 2.373 1.255 20.512 1.00 0.00 C ATOM 1092 CD ARG A 61 1.082 1.597 21.241 1.00 0.00 C ATOM 1093 NE ARG A 61 0.018 0.638 20.954 1.00 0.00 N ATOM 1094 CZ ARG A 61 -1.205 0.715 21.469 1.00 0.00 C ATOM 1095 NH1 ARG A 61 -1.519 1.704 22.295 1.00 0.00 N ATOM 1096 NH2 ARG A 61 -2.114 -0.198 21.159 1.00 0.00 N ATOM 0 H ARG A 61 3.975 3.093 18.589 1.00 0.00 H new ATOM 0 HA ARG A 61 2.237 3.935 20.750 1.00 0.00 H new ATOM 0 HB2 ARG A 61 4.426 1.854 20.444 1.00 0.00 H new ATOM 0 HB3 ARG A 61 3.638 2.166 21.977 1.00 0.00 H new ATOM 0 HG2 ARG A 61 2.208 1.303 19.436 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.663 0.231 20.745 1.00 0.00 H new ATOM 0 HD2 ARG A 61 1.268 1.621 22.315 1.00 0.00 H new ATOM 0 HD3 ARG A 61 0.757 2.596 20.952 1.00 0.00 H new ATOM 0 HE ARG A 61 0.226 -0.135 20.322 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -0.821 2.408 22.536 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -2.458 1.761 22.689 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -1.875 -0.960 20.525 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -3.052 -0.138 21.555 1.00 0.00 H new ATOM 1110 N MET A 62 5.379 4.823 20.595 1.00 0.00 N ATOM 1111 CA MET A 62 6.395 5.684 21.190 1.00 0.00 C ATOM 1112 C MET A 62 5.915 7.128 21.304 1.00 0.00 C ATOM 1113 O MET A 62 6.167 7.793 22.310 1.00 0.00 O ATOM 1114 CB MET A 62 7.682 5.635 20.367 1.00 0.00 C ATOM 1115 CG MET A 62 8.070 4.236 19.918 1.00 0.00 C ATOM 1116 SD MET A 62 9.748 4.157 19.263 1.00 0.00 S ATOM 1117 CE MET A 62 10.704 4.504 20.737 1.00 0.00 C ATOM 0 H MET A 62 5.635 4.436 19.687 1.00 0.00 H new ATOM 0 HA MET A 62 6.590 5.310 22.195 1.00 0.00 H new ATOM 0 HB2 MET A 62 7.565 6.269 19.488 1.00 0.00 H new ATOM 0 HB3 MET A 62 8.496 6.056 20.957 1.00 0.00 H new ATOM 0 HG2 MET A 62 7.980 3.550 20.761 1.00 0.00 H new ATOM 0 HG3 MET A 62 7.370 3.896 19.155 1.00 0.00 H new ATOM 0 HE1 MET A 62 11.706 4.089 20.627 1.00 0.00 H new ATOM 0 HE2 MET A 62 10.772 5.582 20.881 1.00 0.00 H new ATOM 0 HE3 MET A 62 10.217 4.052 21.601 1.00 0.00 H new ATOM 1127 N LYS A 63 5.229 7.617 20.272 1.00 0.00 N ATOM 1128 CA LYS A 63 4.733 8.989 20.276 1.00 0.00 C ATOM 1129 C LYS A 63 3.774 9.219 21.440 1.00 0.00 C ATOM 1130 O LYS A 63 3.685 10.325 21.974 1.00 0.00 O ATOM 1131 CB LYS A 63 4.045 9.326 18.949 1.00 0.00 C ATOM 1132 CG LYS A 63 2.696 8.649 18.761 1.00 0.00 C ATOM 1133 CD LYS A 63 1.919 9.273 17.611 1.00 0.00 C ATOM 1134 CE LYS A 63 0.507 8.717 17.524 1.00 0.00 C ATOM 1135 NZ LYS A 63 0.493 7.298 17.072 1.00 0.00 N ATOM 0 H LYS A 63 5.006 7.087 19.429 1.00 0.00 H new ATOM 0 HA LYS A 63 5.590 9.651 20.399 1.00 0.00 H new ATOM 0 HB2 LYS A 63 3.910 10.406 18.886 1.00 0.00 H new ATOM 0 HB3 LYS A 63 4.702 9.038 18.128 1.00 0.00 H new ATOM 0 HG2 LYS A 63 2.844 7.586 18.568 1.00 0.00 H new ATOM 0 HG3 LYS A 63 2.116 8.729 19.680 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.878 10.354 17.743 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.443 9.086 16.673 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.027 8.791 18.500 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.079 9.323 16.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -0.489 6.958 17.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.927 7.230 16.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.031 6.714 17.744 1.00 0.00 H new ATOM 1149 N MET A 64 3.055 8.169 21.826 1.00 0.00 N ATOM 1150 CA MET A 64 2.109 8.257 22.931 1.00 0.00 C ATOM 1151 C MET A 64 2.815 8.021 24.263 1.00 0.00 C ATOM 1152 O MET A 64 2.251 8.267 25.329 1.00 0.00 O ATOM 1153 CB MET A 64 0.978 7.243 22.751 1.00 0.00 C ATOM 1154 CG MET A 64 0.182 7.443 21.472 1.00 0.00 C ATOM 1155 SD MET A 64 -1.239 6.340 21.358 1.00 0.00 S ATOM 1156 CE MET A 64 -2.193 6.869 22.779 1.00 0.00 C ATOM 0 H MET A 64 3.110 7.249 21.390 1.00 0.00 H new ATOM 0 HA MET A 64 1.683 9.260 22.934 1.00 0.00 H new ATOM 0 HB2 MET A 64 1.398 6.237 22.754 1.00 0.00 H new ATOM 0 HB3 MET A 64 0.303 7.309 23.604 1.00 0.00 H new ATOM 0 HG2 MET A 64 -0.160 8.477 21.420 1.00 0.00 H new ATOM 0 HG3 MET A 64 0.834 7.279 20.614 1.00 0.00 H new ATOM 0 HE1 MET A 64 -3.237 6.587 22.642 1.00 0.00 H new ATOM 0 HE2 MET A 64 -1.803 6.391 23.678 1.00 0.00 H new ATOM 0 HE3 MET A 64 -2.120 7.952 22.883 1.00 0.00 H new ATOM 1166 N LYS A 65 4.052 7.540 24.189 1.00 0.00 N ATOM 1167 CA LYS A 65 4.843 7.268 25.382 1.00 0.00 C ATOM 1168 C LYS A 65 5.930 8.323 25.564 1.00 0.00 C ATOM 1169 O LYS A 65 6.764 8.221 26.464 1.00 0.00 O ATOM 1170 CB LYS A 65 5.471 5.874 25.295 1.00 0.00 C ATOM 1171 CG LYS A 65 4.453 4.743 25.327 1.00 0.00 C ATOM 1172 CD LYS A 65 3.684 4.707 26.640 1.00 0.00 C ATOM 1173 CE LYS A 65 4.571 4.288 27.801 1.00 0.00 C ATOM 1174 NZ LYS A 65 5.043 2.882 27.661 1.00 0.00 N ATOM 0 H LYS A 65 4.529 7.330 23.312 1.00 0.00 H new ATOM 0 HA LYS A 65 4.180 7.305 26.247 1.00 0.00 H new ATOM 0 HB2 LYS A 65 6.051 5.803 24.375 1.00 0.00 H new ATOM 0 HB3 LYS A 65 6.169 5.747 26.123 1.00 0.00 H new ATOM 0 HG2 LYS A 65 3.753 4.861 24.500 1.00 0.00 H new ATOM 0 HG3 LYS A 65 4.963 3.791 25.179 1.00 0.00 H new ATOM 0 HD2 LYS A 65 3.262 5.692 26.842 1.00 0.00 H new ATOM 0 HD3 LYS A 65 2.848 4.014 26.553 1.00 0.00 H new ATOM 0 HE2 LYS A 65 5.431 4.955 27.860 1.00 0.00 H new ATOM 0 HE3 LYS A 65 4.020 4.395 28.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 5.424 2.551 28.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 4.247 2.275 27.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 5.788 2.836 26.937 1.00 0.00 H new ATOM 1188 N LYS A 66 5.913 9.338 24.704 1.00 0.00 N ATOM 1189 CA LYS A 66 6.894 10.416 24.768 1.00 0.00 C ATOM 1190 C LYS A 66 6.266 11.688 25.330 1.00 0.00 C ATOM 1191 O LYS A 66 6.936 12.486 25.985 1.00 0.00 O ATOM 1192 CB LYS A 66 7.474 10.689 23.378 1.00 0.00 C ATOM 1193 CG LYS A 66 8.486 11.822 23.349 1.00 0.00 C ATOM 1194 CD LYS A 66 9.084 11.998 21.963 1.00 0.00 C ATOM 1195 CE LYS A 66 10.049 13.172 21.918 1.00 0.00 C ATOM 1196 NZ LYS A 66 11.133 13.037 22.930 1.00 0.00 N ATOM 0 H LYS A 66 5.229 9.436 23.954 1.00 0.00 H new ATOM 0 HA LYS A 66 7.699 10.104 25.434 1.00 0.00 H new ATOM 0 HB2 LYS A 66 7.949 9.780 23.007 1.00 0.00 H new ATOM 0 HB3 LYS A 66 6.659 10.925 22.694 1.00 0.00 H new ATOM 0 HG2 LYS A 66 8.005 12.749 23.659 1.00 0.00 H new ATOM 0 HG3 LYS A 66 9.281 11.620 24.067 1.00 0.00 H new ATOM 0 HD2 LYS A 66 9.605 11.086 21.672 1.00 0.00 H new ATOM 0 HD3 LYS A 66 8.285 12.154 21.238 1.00 0.00 H new ATOM 0 HE2 LYS A 66 10.488 13.244 20.923 1.00 0.00 H new ATOM 0 HE3 LYS A 66 9.502 14.099 22.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 11.876 13.739 22.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 10.743 13.197 23.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 11.538 12.081 22.879 1.00 0.00 H new ATOM 1210 N MET A 67 4.976 11.870 25.063 1.00 0.00 N ATOM 1211 CA MET A 67 4.254 13.042 25.542 1.00 0.00 C ATOM 1212 C MET A 67 4.348 13.154 27.060 1.00 0.00 C ATOM 1213 O MET A 67 4.276 12.152 27.771 1.00 0.00 O ATOM 1214 CB MET A 67 2.787 12.969 25.113 1.00 0.00 C ATOM 1215 CG MET A 67 1.947 14.135 25.610 1.00 0.00 C ATOM 1216 SD MET A 67 0.235 14.048 25.051 1.00 0.00 S ATOM 1217 CE MET A 67 -0.277 12.484 25.758 1.00 0.00 C ATOM 0 H MET A 67 4.410 11.220 24.517 1.00 0.00 H new ATOM 0 HA MET A 67 4.711 13.928 25.102 1.00 0.00 H new ATOM 0 HB2 MET A 67 2.737 12.934 24.025 1.00 0.00 H new ATOM 0 HB3 MET A 67 2.356 12.038 25.482 1.00 0.00 H new ATOM 0 HG2 MET A 67 1.968 14.154 26.700 1.00 0.00 H new ATOM 0 HG3 MET A 67 2.390 15.069 25.266 1.00 0.00 H new ATOM 0 HE1 MET A 67 -1.365 12.442 25.798 1.00 0.00 H new ATOM 0 HE2 MET A 67 0.096 11.666 25.141 1.00 0.00 H new ATOM 0 HE3 MET A 67 0.127 12.391 26.766 1.00 0.00 H new ATOM 1227 N ASN A 68 4.513 14.380 27.551 1.00 0.00 N ATOM 1228 CA ASN A 68 4.616 14.624 28.985 1.00 0.00 C ATOM 1229 C ASN A 68 3.263 15.023 29.566 1.00 0.00 C ATOM 1230 O ASN A 68 2.527 14.121 30.020 1.00 0.00 O ATOM 1231 CB ASN A 68 5.648 15.718 29.268 1.00 0.00 C ATOM 1232 CG ASN A 68 7.032 15.355 28.767 1.00 0.00 C ATOM 1233 OD1 ASN A 68 7.180 14.639 27.777 1.00 0.00 O ATOM 1234 ND2 ASN A 68 8.057 15.847 29.452 1.00 0.00 N ATOM 1235 OXT ASN A 68 2.950 16.231 29.562 1.00 0.00 O ATOM 0 H ASN A 68 4.578 15.220 26.975 1.00 0.00 H new ATOM 0 HA ASN A 68 4.940 13.699 29.462 1.00 0.00 H new ATOM 0 HB2 ASN A 68 5.327 16.647 28.797 1.00 0.00 H new ATOM 0 HB3 ASN A 68 5.691 15.904 30.341 1.00 0.00 H new ATOM 0 HD21 ASN A 68 9.012 15.635 29.163 1.00 0.00 H new ATOM 0 HD22 ASN A 68 7.890 16.437 30.267 1.00 0.00 H new TER 1242 ASN A 68