USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 357 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 33 TYR OH : rot 130:sc= 0.427 USER MOD Set 1.2: A 38 TYR OH : rot -120:sc= 0.874 USER MOD Set 2.1: A 26 CYS SG : rot 54:sc= -1.77! USER MOD Set 2.2: A 27 LYS NZ :NH3+ 136:sc= 0.107 (180deg=0) USER MOD Set 2.3: A 40 LYS NZ :NH3+ -151:sc= -0.0317 (180deg=-1.67) USER MOD Set 3.1: A 20 TYR OH : rot 41:sc= -1.35! USER MOD Set 3.2: A 29 GLN : amide:sc= -3.69! K(o=-5!,f=1.4) USER MOD Single : A 7 ASN : amide:sc= -2.35! C(o=-2.3!,f=0.13!) USER MOD Single : A 9 TYR OH : rot -52:sc= -0.447! USER MOD Single : A 13 LYS NZ :NH3+ 152:sc= -0.0755 (180deg=-0.554) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -9.55! C(o=-9.6!,f=-7.4!) USER MOD Single : A 22 THR OG1 : rot -46:sc= -0.931! USER MOD Single : A 24 ASN : amide:sc= -0.472 K(o=-0.47,f=-3.9!) USER MOD Single : A 28 ASN : amide:sc= -0.314 K(o=-0.31,f=-1.7) USER MOD Single : A 39 LYS NZ :NH3+ -148:sc= -0.664 (180deg=-1.47) USER MOD Single : A 42 ASN : amide:sc= -1.24! C(o=-1.2!,f=-2.2!) USER MOD Single : A 43 SER OG : rot 66:sc= 1 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.388 K(o=-0.39,f=-3.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -7.798 11.558 0.009 1.00 0.00 N ATOM 2 CA GLY A 6 -6.944 10.989 1.091 1.00 0.00 C ATOM 3 C GLY A 6 -7.692 9.851 1.779 1.00 0.00 C ATOM 4 O GLY A 6 -8.823 10.008 2.190 1.00 0.00 O ATOM 0 HA2 GLY A 6 -6.005 10.623 0.675 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.691 11.763 1.815 1.00 0.00 H new ATOM 8 N ASN A 7 -7.079 8.703 1.909 1.00 0.00 N ATOM 9 CA ASN A 7 -7.784 7.578 2.571 1.00 0.00 C ATOM 10 C ASN A 7 -6.800 6.525 3.041 1.00 0.00 C ATOM 11 O ASN A 7 -5.606 6.691 2.964 1.00 0.00 O ATOM 12 CB ASN A 7 -8.727 6.908 1.586 1.00 0.00 C ATOM 13 CG ASN A 7 -10.178 7.262 1.918 1.00 0.00 C ATOM 14 OD1 ASN A 7 -10.480 8.388 2.261 1.00 0.00 O ATOM 15 ND2 ASN A 7 -11.097 6.341 1.827 1.00 0.00 N ATOM 0 H ASN A 7 -6.132 8.502 1.588 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.330 7.987 3.421 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -8.491 7.227 0.571 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.592 5.827 1.620 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -12.068 6.566 2.044 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.845 5.396 1.539 1.00 0.00 H new ATOM 22 N PHE A 8 -7.312 5.418 3.493 1.00 0.00 N ATOM 23 CA PHE A 8 -6.431 4.313 3.952 1.00 0.00 C ATOM 24 C PHE A 8 -6.372 3.267 2.849 1.00 0.00 C ATOM 25 O PHE A 8 -7.325 3.077 2.121 1.00 0.00 O ATOM 26 CB PHE A 8 -7.004 3.687 5.227 1.00 0.00 C ATOM 27 CG PHE A 8 -6.554 4.481 6.431 1.00 0.00 C ATOM 28 CD1 PHE A 8 -7.191 5.685 6.754 1.00 0.00 C ATOM 29 CD2 PHE A 8 -5.501 4.012 7.227 1.00 0.00 C ATOM 30 CE1 PHE A 8 -6.778 6.420 7.871 1.00 0.00 C ATOM 31 CE2 PHE A 8 -5.087 4.748 8.345 1.00 0.00 C ATOM 32 CZ PHE A 8 -5.725 5.952 8.666 1.00 0.00 C ATOM 0 H PHE A 8 -8.312 5.230 3.565 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.432 4.692 4.169 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.093 3.669 5.177 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.672 2.653 5.317 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.002 6.047 6.140 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.008 3.083 6.979 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.271 7.348 8.120 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.276 4.386 8.959 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.405 6.520 9.527 1.00 0.00 H new ATOM 42 N TYR A 9 -5.272 2.588 2.697 1.00 0.00 N ATOM 43 CA TYR A 9 -5.216 1.575 1.610 1.00 0.00 C ATOM 44 C TYR A 9 -4.527 0.300 2.065 1.00 0.00 C ATOM 45 O TYR A 9 -3.338 0.279 2.293 1.00 0.00 O ATOM 46 CB TYR A 9 -4.470 2.135 0.402 1.00 0.00 C ATOM 47 CG TYR A 9 -5.352 1.962 -0.801 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.667 0.673 -1.242 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.877 3.080 -1.456 1.00 0.00 C ATOM 50 CE1 TYR A 9 -6.510 0.502 -2.344 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.724 2.909 -2.554 1.00 0.00 C ATOM 52 CZ TYR A 9 -7.041 1.621 -2.999 1.00 0.00 C ATOM 53 OH TYR A 9 -7.883 1.458 -4.078 1.00 0.00 O ATOM 0 H TYR A 9 -4.429 2.686 3.262 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.245 1.338 1.338 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.233 3.188 0.554 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.524 1.612 0.261 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.260 -0.188 -0.733 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.628 4.074 -1.114 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.752 -0.492 -2.690 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.134 3.771 -3.059 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.466 0.858 -4.731 1.00 0.00 H new ATOM 63 N ALA A 10 -5.257 -0.781 2.140 1.00 0.00 N ATOM 64 CA ALA A 10 -4.621 -2.066 2.525 1.00 0.00 C ATOM 65 C ALA A 10 -3.938 -2.589 1.275 1.00 0.00 C ATOM 66 O ALA A 10 -4.525 -3.279 0.467 1.00 0.00 O ATOM 67 CB ALA A 10 -5.686 -3.058 2.997 1.00 0.00 C ATOM 0 H ALA A 10 -6.259 -0.826 1.952 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.911 -1.932 3.341 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.210 -3.997 3.277 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.210 -2.646 3.859 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.398 -3.238 2.191 1.00 0.00 H new ATOM 73 N VAL A 11 -2.714 -2.202 1.078 1.00 0.00 N ATOM 74 CA VAL A 11 -2.004 -2.599 -0.161 1.00 0.00 C ATOM 75 C VAL A 11 -0.964 -3.681 0.082 1.00 0.00 C ATOM 76 O VAL A 11 -0.398 -3.795 1.151 1.00 0.00 O ATOM 77 CB VAL A 11 -1.302 -1.374 -0.718 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.770 -1.700 -2.103 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.296 -0.215 -0.796 1.00 0.00 C ATOM 0 H VAL A 11 -2.174 -1.626 1.724 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.742 -3.000 -0.856 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.473 -1.087 -0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.263 -0.826 -2.513 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.066 -2.530 -2.036 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.598 -1.978 -2.755 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.796 0.667 -1.196 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.124 -0.489 -1.449 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.678 0.005 0.201 1.00 0.00 H new ATOM 89 N ARG A 12 -0.692 -4.464 -0.931 1.00 0.00 N ATOM 90 CA ARG A 12 0.334 -5.524 -0.789 1.00 0.00 C ATOM 91 C ARG A 12 0.975 -5.825 -2.152 1.00 0.00 C ATOM 92 O ARG A 12 1.681 -6.802 -2.308 1.00 0.00 O ATOM 93 CB ARG A 12 -0.310 -6.793 -0.227 1.00 0.00 C ATOM 94 CG ARG A 12 0.673 -7.499 0.709 1.00 0.00 C ATOM 95 CD ARG A 12 -0.072 -8.561 1.520 1.00 0.00 C ATOM 96 NE ARG A 12 -0.896 -9.397 0.602 1.00 0.00 N ATOM 97 CZ ARG A 12 -1.606 -10.385 1.076 1.00 0.00 C ATOM 98 NH1 ARG A 12 -1.040 -11.534 1.327 1.00 0.00 N ATOM 99 NH2 ARG A 12 -2.882 -10.223 1.299 1.00 0.00 N ATOM 0 H ARG A 12 -1.139 -4.410 -1.846 1.00 0.00 H new ATOM 0 HA ARG A 12 1.108 -5.179 -0.104 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.223 -6.541 0.312 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.594 -7.459 -1.041 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.474 -7.962 0.132 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.139 -6.775 1.378 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.639 -9.187 2.060 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.708 -8.085 2.266 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.905 -9.197 -0.398 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.043 -11.660 1.153 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.595 -12.306 1.697 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.324 -9.325 1.103 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.437 -10.995 1.669 1.00 0.00 H new ATOM 113 N LYS A 13 0.747 -4.995 -3.136 1.00 0.00 N ATOM 114 CA LYS A 13 1.357 -5.243 -4.473 1.00 0.00 C ATOM 115 C LYS A 13 2.717 -4.541 -4.553 1.00 0.00 C ATOM 116 O LYS A 13 3.747 -5.173 -4.682 1.00 0.00 O ATOM 117 CB LYS A 13 0.440 -4.689 -5.568 1.00 0.00 C ATOM 118 CG LYS A 13 0.479 -5.616 -6.785 1.00 0.00 C ATOM 119 CD LYS A 13 1.933 -5.924 -7.151 1.00 0.00 C ATOM 120 CE LYS A 13 2.031 -6.227 -8.649 1.00 0.00 C ATOM 121 NZ LYS A 13 1.806 -4.973 -9.424 1.00 0.00 N ATOM 0 H LYS A 13 0.166 -4.159 -3.071 1.00 0.00 H new ATOM 0 HA LYS A 13 1.488 -6.316 -4.615 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.580 -4.605 -5.194 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.759 -3.686 -5.851 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.055 -6.541 -6.567 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.027 -5.146 -7.629 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.570 -5.076 -6.898 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.292 -6.776 -6.573 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.011 -6.642 -8.884 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.292 -6.978 -8.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.310 -5.031 -10.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.788 -4.852 -9.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.163 -4.161 -8.881 1.00 0.00 H new ATOM 135 N GLY A 14 2.725 -3.237 -4.482 1.00 0.00 N ATOM 136 CA GLY A 14 4.015 -2.491 -4.560 1.00 0.00 C ATOM 137 C GLY A 14 4.852 -2.759 -3.306 1.00 0.00 C ATOM 138 O GLY A 14 4.502 -3.573 -2.474 1.00 0.00 O ATOM 0 H GLY A 14 1.894 -2.656 -4.373 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.568 -2.796 -5.448 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.821 -1.423 -4.657 1.00 0.00 H new ATOM 142 N ARG A 15 5.958 -2.079 -3.167 1.00 0.00 N ATOM 143 CA ARG A 15 6.824 -2.289 -1.971 1.00 0.00 C ATOM 144 C ARG A 15 6.174 -1.643 -0.746 1.00 0.00 C ATOM 145 O ARG A 15 5.054 -1.173 -0.801 1.00 0.00 O ATOM 146 CB ARG A 15 8.194 -1.649 -2.214 1.00 0.00 C ATOM 147 CG ARG A 15 8.008 -0.291 -2.894 1.00 0.00 C ATOM 148 CD ARG A 15 9.111 0.666 -2.443 1.00 0.00 C ATOM 149 NE ARG A 15 10.133 0.783 -3.519 1.00 0.00 N ATOM 150 CZ ARG A 15 11.298 1.306 -3.257 1.00 0.00 C ATOM 151 NH1 ARG A 15 12.055 0.781 -2.332 1.00 0.00 N ATOM 152 NH2 ARG A 15 11.706 2.355 -3.917 1.00 0.00 N ATOM 0 H ARG A 15 6.300 -1.385 -3.832 1.00 0.00 H new ATOM 0 HA ARG A 15 6.945 -3.358 -1.797 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.722 -1.525 -1.269 1.00 0.00 H new ATOM 0 HB3 ARG A 15 8.806 -2.300 -2.838 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.036 -0.409 -3.977 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.031 0.121 -2.643 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.689 1.646 -2.219 1.00 0.00 H new ATOM 0 HD3 ARG A 15 9.573 0.300 -1.526 1.00 0.00 H new ATOM 0 HE ARG A 15 9.922 0.454 -4.461 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.735 -0.038 -1.815 1.00 0.00 H new ATOM 0 HH12 ARG A 15 12.967 1.190 -2.126 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.113 2.766 -4.638 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.618 2.764 -3.712 1.00 0.00 H new ATOM 166 N GLU A 16 6.867 -1.616 0.360 1.00 0.00 N ATOM 167 CA GLU A 16 6.287 -1.001 1.588 1.00 0.00 C ATOM 168 C GLU A 16 4.850 -1.494 1.772 1.00 0.00 C ATOM 169 O GLU A 16 3.971 -0.750 2.159 1.00 0.00 O ATOM 170 CB GLU A 16 6.294 0.522 1.448 1.00 0.00 C ATOM 171 CG GLU A 16 5.840 1.159 2.762 1.00 0.00 C ATOM 172 CD GLU A 16 6.540 2.507 2.944 1.00 0.00 C ATOM 173 OE1 GLU A 16 6.540 3.283 2.002 1.00 0.00 O ATOM 174 OE2 GLU A 16 7.065 2.739 4.020 1.00 0.00 O ATOM 0 H GLU A 16 7.809 -1.993 0.466 1.00 0.00 H new ATOM 0 HA GLU A 16 6.882 -1.286 2.456 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.295 0.869 1.190 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.632 0.826 0.637 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.759 1.296 2.757 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.074 0.500 3.598 1.00 0.00 H new ATOM 181 N THR A 17 4.606 -2.745 1.493 1.00 0.00 N ATOM 182 CA THR A 17 3.229 -3.293 1.647 1.00 0.00 C ATOM 183 C THR A 17 2.664 -2.887 3.010 1.00 0.00 C ATOM 184 O THR A 17 3.394 -2.664 3.955 1.00 0.00 O ATOM 185 CB THR A 17 3.279 -4.819 1.549 1.00 0.00 C ATOM 186 OG1 THR A 17 4.319 -5.311 2.384 1.00 0.00 O ATOM 187 CG2 THR A 17 3.549 -5.230 0.099 1.00 0.00 C ATOM 0 H THR A 17 5.303 -3.413 1.164 1.00 0.00 H new ATOM 0 HA THR A 17 2.589 -2.896 0.859 1.00 0.00 H new ATOM 0 HB THR A 17 2.325 -5.236 1.871 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.352 -6.289 2.324 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.585 -6.317 0.030 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.752 -4.851 -0.541 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.503 -4.814 -0.225 1.00 0.00 H new ATOM 195 N GLY A 18 1.366 -2.787 3.118 1.00 0.00 N ATOM 196 CA GLY A 18 0.752 -2.396 4.418 1.00 0.00 C ATOM 197 C GLY A 18 -0.435 -1.468 4.161 1.00 0.00 C ATOM 198 O GLY A 18 -0.801 -1.210 3.031 1.00 0.00 O ATOM 0 H GLY A 18 0.705 -2.960 2.361 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.423 -3.283 4.959 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.490 -1.895 5.045 1.00 0.00 H new ATOM 202 N ILE A 19 -1.048 -0.974 5.202 1.00 0.00 N ATOM 203 CA ILE A 19 -2.212 -0.079 5.017 1.00 0.00 C ATOM 204 C ILE A 19 -1.763 1.383 4.966 1.00 0.00 C ATOM 205 O ILE A 19 -1.203 1.905 5.909 1.00 0.00 O ATOM 206 CB ILE A 19 -3.193 -0.272 6.170 1.00 0.00 C ATOM 207 CG1 ILE A 19 -3.427 -1.773 6.368 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.508 0.432 5.825 1.00 0.00 C ATOM 209 CD1 ILE A 19 -4.705 -2.016 7.171 1.00 0.00 C ATOM 0 H ILE A 19 -0.788 -1.155 6.172 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.699 -0.329 4.074 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.794 0.153 7.091 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.501 -2.266 5.399 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.576 -2.214 6.886 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.217 0.300 6.643 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.323 1.495 5.673 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.922 0.002 4.913 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.855 -3.088 7.301 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.617 -1.540 8.148 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.556 -1.593 6.637 1.00 0.00 H new ATOM 221 N TYR A 20 -2.022 2.054 3.875 1.00 0.00 N ATOM 222 CA TYR A 20 -1.627 3.487 3.769 1.00 0.00 C ATOM 223 C TYR A 20 -2.724 4.347 4.359 1.00 0.00 C ATOM 224 O TYR A 20 -3.693 3.853 4.901 1.00 0.00 O ATOM 225 CB TYR A 20 -1.464 3.879 2.313 1.00 0.00 C ATOM 226 CG TYR A 20 -0.414 3.000 1.678 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.858 2.919 2.256 1.00 0.00 C ATOM 228 CD2 TYR A 20 -0.706 2.267 0.522 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.839 2.104 1.680 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.277 1.453 -0.056 1.00 0.00 C ATOM 231 CZ TYR A 20 1.549 1.372 0.525 1.00 0.00 C ATOM 232 OH TYR A 20 2.517 0.571 -0.043 1.00 0.00 O ATOM 0 H TYR A 20 -2.490 1.671 3.054 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.687 3.631 4.301 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.412 3.772 1.787 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.174 4.927 2.236 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.083 3.486 3.147 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.688 2.329 0.076 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.820 2.041 2.128 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.054 0.888 -0.949 1.00 0.00 H new ATOM 0 HH TYR A 20 3.010 0.104 0.663 1.00 0.00 H new ATOM 242 N ASN A 21 -2.570 5.634 4.271 1.00 0.00 N ATOM 243 CA ASN A 21 -3.572 6.538 4.840 1.00 0.00 C ATOM 244 C ASN A 21 -3.327 7.931 4.277 1.00 0.00 C ATOM 245 O ASN A 21 -2.978 8.851 4.990 1.00 0.00 O ATOM 246 CB ASN A 21 -3.331 6.517 6.320 1.00 0.00 C ATOM 247 CG ASN A 21 -4.097 7.651 7.001 1.00 0.00 C ATOM 248 OD1 ASN A 21 -3.708 8.117 8.054 1.00 0.00 O ATOM 249 ND2 ASN A 21 -5.179 8.118 6.440 1.00 0.00 N ATOM 0 H ASN A 21 -1.779 6.094 3.821 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.597 6.249 4.607 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.645 5.558 6.732 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.265 6.617 6.523 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.699 8.874 6.885 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.505 7.727 5.556 1.00 0.00 H new ATOM 256 N THR A 22 -3.476 8.086 2.992 1.00 0.00 N ATOM 257 CA THR A 22 -3.216 9.402 2.381 1.00 0.00 C ATOM 258 C THR A 22 -3.882 9.491 1.014 1.00 0.00 C ATOM 259 O THR A 22 -4.367 8.515 0.475 1.00 0.00 O ATOM 260 CB THR A 22 -1.707 9.560 2.200 1.00 0.00 C ATOM 261 OG1 THR A 22 -1.032 8.872 3.241 1.00 0.00 O ATOM 262 CG2 THR A 22 -1.335 11.034 2.239 1.00 0.00 C ATOM 0 H THR A 22 -3.767 7.354 2.345 1.00 0.00 H new ATOM 0 HA THR A 22 -3.616 10.185 3.025 1.00 0.00 H new ATOM 0 HB THR A 22 -1.414 9.142 1.237 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.456 9.081 4.100 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.258 11.141 2.110 1.00 0.00 H new ATOM 0 HG22 THR A 22 -1.851 11.561 1.436 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.629 11.458 3.199 1.00 0.00 H new ATOM 270 N TRP A 23 -3.862 10.657 0.434 1.00 0.00 N ATOM 271 CA TRP A 23 -4.418 10.826 -0.931 1.00 0.00 C ATOM 272 C TRP A 23 -3.351 10.319 -1.893 1.00 0.00 C ATOM 273 O TRP A 23 -3.587 9.487 -2.745 1.00 0.00 O ATOM 274 CB TRP A 23 -4.713 12.312 -1.165 1.00 0.00 C ATOM 275 CG TRP A 23 -4.421 12.708 -2.582 1.00 0.00 C ATOM 276 CD1 TRP A 23 -3.468 13.591 -2.964 1.00 0.00 C ATOM 277 CD2 TRP A 23 -5.069 12.254 -3.800 1.00 0.00 C ATOM 278 NE1 TRP A 23 -3.494 13.705 -4.344 1.00 0.00 N ATOM 279 CE2 TRP A 23 -4.465 12.900 -4.904 1.00 0.00 C ATOM 280 CE3 TRP A 23 -6.112 11.353 -4.046 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -4.886 12.657 -6.212 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -6.541 11.105 -5.360 1.00 0.00 C ATOM 283 CH2 TRP A 23 -5.930 11.757 -6.441 1.00 0.00 C ATOM 0 H TRP A 23 -3.481 11.506 0.852 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.348 10.275 -1.074 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.758 12.518 -0.935 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.112 12.916 -0.485 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.798 14.119 -2.302 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.872 14.310 -4.881 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.589 10.846 -3.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.409 13.160 -7.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.346 10.408 -5.539 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.266 11.564 -7.449 1.00 0.00 H new ATOM 294 N ASN A 24 -2.167 10.838 -1.738 1.00 0.00 N ATOM 295 CA ASN A 24 -1.042 10.428 -2.599 1.00 0.00 C ATOM 296 C ASN A 24 -0.700 8.968 -2.321 1.00 0.00 C ATOM 297 O ASN A 24 -0.750 8.138 -3.203 1.00 0.00 O ATOM 298 CB ASN A 24 0.171 11.305 -2.307 1.00 0.00 C ATOM 299 CG ASN A 24 0.803 11.765 -3.621 1.00 0.00 C ATOM 300 OD1 ASN A 24 0.237 11.576 -4.680 1.00 0.00 O ATOM 301 ND2 ASN A 24 1.961 12.364 -3.598 1.00 0.00 N ATOM 0 H ASN A 24 -1.934 11.541 -1.037 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.323 10.542 -3.646 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.128 12.169 -1.714 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.900 10.750 -1.717 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.392 12.674 -4.469 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.436 12.522 -2.709 1.00 0.00 H new ATOM 308 N GLU A 25 -0.367 8.641 -1.099 1.00 0.00 N ATOM 309 CA GLU A 25 -0.037 7.229 -0.776 1.00 0.00 C ATOM 310 C GLU A 25 -1.067 6.327 -1.447 1.00 0.00 C ATOM 311 O GLU A 25 -0.771 5.236 -1.888 1.00 0.00 O ATOM 312 CB GLU A 25 -0.107 7.028 0.735 1.00 0.00 C ATOM 313 CG GLU A 25 0.997 7.833 1.420 1.00 0.00 C ATOM 314 CD GLU A 25 2.347 7.506 0.777 1.00 0.00 C ATOM 315 OE1 GLU A 25 2.870 6.439 1.055 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.835 8.328 0.019 1.00 0.00 O ATOM 0 H GLU A 25 -0.311 9.292 -0.316 1.00 0.00 H new ATOM 0 HA GLU A 25 0.965 6.988 -1.129 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.082 7.342 1.107 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.000 5.970 0.975 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.790 8.900 1.333 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.024 7.600 2.484 1.00 0.00 H new ATOM 323 N CYS A 26 -2.280 6.790 -1.543 1.00 0.00 N ATOM 324 CA CYS A 26 -3.330 5.974 -2.192 1.00 0.00 C ATOM 325 C CYS A 26 -2.995 5.820 -3.666 1.00 0.00 C ATOM 326 O CYS A 26 -2.349 4.877 -4.082 1.00 0.00 O ATOM 327 CB CYS A 26 -4.679 6.673 -2.008 1.00 0.00 C ATOM 328 SG CYS A 26 -5.906 5.953 -3.128 1.00 0.00 S ATOM 0 H CYS A 26 -2.586 7.700 -1.198 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.383 4.983 -1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.013 6.571 -0.975 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.575 7.740 -2.206 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.949 4.665 -2.955 1.00 0.00 H new ATOM 334 N LYS A 27 -3.423 6.744 -4.450 1.00 0.00 N ATOM 335 CA LYS A 27 -3.146 6.698 -5.894 1.00 0.00 C ATOM 336 C LYS A 27 -1.648 6.492 -6.136 1.00 0.00 C ATOM 337 O LYS A 27 -1.247 5.690 -6.957 1.00 0.00 O ATOM 338 CB LYS A 27 -3.594 8.030 -6.444 1.00 0.00 C ATOM 339 CG LYS A 27 -4.959 7.874 -7.121 1.00 0.00 C ATOM 340 CD LYS A 27 -6.059 8.434 -6.220 1.00 0.00 C ATOM 341 CE LYS A 27 -7.058 7.325 -5.883 1.00 0.00 C ATOM 342 NZ LYS A 27 -8.023 7.818 -4.859 1.00 0.00 N ATOM 0 H LYS A 27 -3.967 7.551 -4.145 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.668 5.873 -6.380 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.657 8.764 -5.641 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.862 8.404 -7.160 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.961 8.396 -8.078 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.151 6.822 -7.332 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.624 8.837 -5.305 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.569 9.258 -6.720 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.592 7.016 -6.782 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.531 6.448 -5.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.987 7.529 -5.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.782 7.414 -3.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.975 8.856 -4.808 1.00 0.00 H new ATOM 356 N ASN A 28 -0.818 7.207 -5.427 1.00 0.00 N ATOM 357 CA ASN A 28 0.652 7.047 -5.614 1.00 0.00 C ATOM 358 C ASN A 28 1.020 5.570 -5.487 1.00 0.00 C ATOM 359 O ASN A 28 1.750 5.031 -6.296 1.00 0.00 O ATOM 360 CB ASN A 28 1.397 7.851 -4.545 1.00 0.00 C ATOM 361 CG ASN A 28 2.900 7.812 -4.829 1.00 0.00 C ATOM 362 OD1 ASN A 28 3.525 6.777 -4.720 1.00 0.00 O ATOM 363 ND2 ASN A 28 3.510 8.908 -5.190 1.00 0.00 N ATOM 0 H ASN A 28 -1.094 7.895 -4.726 1.00 0.00 H new ATOM 0 HA ASN A 28 0.934 7.411 -6.602 1.00 0.00 H new ATOM 0 HB2 ASN A 28 1.044 8.882 -4.539 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.192 7.439 -3.557 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.512 8.895 -5.381 1.00 0.00 H new ATOM 0 HD22 ASN A 28 2.985 9.778 -5.282 1.00 0.00 H new ATOM 370 N GLN A 29 0.524 4.906 -4.475 1.00 0.00 N ATOM 371 CA GLN A 29 0.853 3.465 -4.305 1.00 0.00 C ATOM 372 C GLN A 29 0.103 2.639 -5.350 1.00 0.00 C ATOM 373 O GLN A 29 0.493 1.535 -5.677 1.00 0.00 O ATOM 374 CB GLN A 29 0.447 3.010 -2.902 1.00 0.00 C ATOM 375 CG GLN A 29 1.297 3.742 -1.863 1.00 0.00 C ATOM 376 CD GLN A 29 2.742 3.246 -1.942 1.00 0.00 C ATOM 377 OE1 GLN A 29 3.667 4.034 -1.949 1.00 0.00 O ATOM 378 NE2 GLN A 29 2.977 1.964 -2.005 1.00 0.00 N ATOM 0 H GLN A 29 -0.092 5.300 -3.763 1.00 0.00 H new ATOM 0 HA GLN A 29 1.926 3.321 -4.436 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.610 3.216 -2.733 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.582 1.933 -2.804 1.00 0.00 H new ATOM 0 HG2 GLN A 29 1.260 4.817 -2.040 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.897 3.570 -0.864 1.00 0.00 H new ATOM 0 HE21 GLN A 29 2.201 1.302 -1.999 1.00 0.00 H new ATOM 0 HE22 GLN A 29 3.937 1.624 -2.060 1.00 0.00 H new ATOM 387 N VAL A 30 -0.976 3.156 -5.872 1.00 0.00 N ATOM 388 CA VAL A 30 -1.748 2.385 -6.887 1.00 0.00 C ATOM 389 C VAL A 30 -2.512 3.335 -7.809 1.00 0.00 C ATOM 390 O VAL A 30 -3.680 3.603 -7.609 1.00 0.00 O ATOM 391 CB VAL A 30 -2.735 1.480 -6.163 1.00 0.00 C ATOM 392 CG1 VAL A 30 -1.963 0.379 -5.440 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.515 2.308 -5.141 1.00 0.00 C ATOM 0 H VAL A 30 -1.355 4.074 -5.641 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.061 1.792 -7.490 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.426 1.035 -6.878 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.663 -0.274 -4.919 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.395 -0.203 -6.165 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.279 0.827 -4.719 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.224 1.666 -4.618 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.822 2.745 -4.422 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.055 3.104 -5.654 1.00 0.00 H new ATOM 403 N ASP A 31 -1.867 3.830 -8.828 1.00 0.00 N ATOM 404 CA ASP A 31 -2.557 4.744 -9.779 1.00 0.00 C ATOM 405 C ASP A 31 -2.680 4.041 -11.125 1.00 0.00 C ATOM 406 O ASP A 31 -3.759 3.825 -11.640 1.00 0.00 O ATOM 407 CB ASP A 31 -1.741 6.024 -9.941 1.00 0.00 C ATOM 408 CG ASP A 31 -2.686 7.221 -10.057 1.00 0.00 C ATOM 409 OD1 ASP A 31 -3.869 6.999 -10.258 1.00 0.00 O ATOM 410 OD2 ASP A 31 -2.212 8.340 -9.943 1.00 0.00 O ATOM 0 H ASP A 31 -0.888 3.640 -9.044 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.547 5.000 -9.401 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.076 6.154 -9.088 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.112 5.957 -10.828 1.00 0.00 H new ATOM 415 N GLY A 32 -1.571 3.669 -11.679 1.00 0.00 N ATOM 416 CA GLY A 32 -1.579 2.952 -12.986 1.00 0.00 C ATOM 417 C GLY A 32 -1.131 1.512 -12.744 1.00 0.00 C ATOM 418 O GLY A 32 0.035 1.185 -12.844 1.00 0.00 O ATOM 0 H GLY A 32 -0.645 3.830 -11.283 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.577 2.971 -13.424 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.911 3.444 -13.693 1.00 0.00 H new ATOM 422 N TYR A 33 -2.049 0.661 -12.387 1.00 0.00 N ATOM 423 CA TYR A 33 -1.708 -0.742 -12.088 1.00 0.00 C ATOM 424 C TYR A 33 -2.566 -1.688 -12.933 1.00 0.00 C ATOM 425 O TYR A 33 -3.750 -1.481 -13.107 1.00 0.00 O ATOM 426 CB TYR A 33 -1.991 -0.981 -10.604 1.00 0.00 C ATOM 427 CG TYR A 33 -3.229 -0.211 -10.203 1.00 0.00 C ATOM 428 CD1 TYR A 33 -3.151 1.174 -10.015 1.00 0.00 C ATOM 429 CD2 TYR A 33 -4.450 -0.873 -10.035 1.00 0.00 C ATOM 430 CE1 TYR A 33 -4.292 1.898 -9.663 1.00 0.00 C ATOM 431 CE2 TYR A 33 -5.593 -0.149 -9.676 1.00 0.00 C ATOM 432 CZ TYR A 33 -5.514 1.238 -9.491 1.00 0.00 C ATOM 433 OH TYR A 33 -6.642 1.953 -9.142 1.00 0.00 O ATOM 0 H TYR A 33 -3.038 0.890 -12.290 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.660 -0.932 -12.319 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.133 -2.045 -10.416 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.139 -0.662 -10.003 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.207 1.683 -10.142 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.511 -1.941 -10.182 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.231 2.967 -9.524 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -6.535 -0.659 -9.542 1.00 0.00 H new ATOM 0 HH TYR A 33 -7.377 1.720 -9.747 1.00 0.00 H new ATOM 443 N GLY A 34 -1.980 -2.736 -13.451 1.00 0.00 N ATOM 444 CA GLY A 34 -2.766 -3.701 -14.270 1.00 0.00 C ATOM 445 C GLY A 34 -3.732 -4.459 -13.357 1.00 0.00 C ATOM 446 O GLY A 34 -4.929 -4.253 -13.391 1.00 0.00 O ATOM 0 H GLY A 34 -0.992 -2.964 -13.341 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.319 -3.173 -15.047 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.097 -4.399 -14.773 1.00 0.00 H new ATOM 450 N GLY A 35 -3.216 -5.328 -12.533 1.00 0.00 N ATOM 451 CA GLY A 35 -4.092 -6.097 -11.603 1.00 0.00 C ATOM 452 C GLY A 35 -3.614 -5.868 -10.169 1.00 0.00 C ATOM 453 O GLY A 35 -3.243 -6.789 -9.470 1.00 0.00 O ATOM 0 H GLY A 35 -2.221 -5.540 -12.463 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.128 -5.777 -11.710 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.059 -7.159 -11.846 1.00 0.00 H new ATOM 457 N ALA A 36 -3.607 -4.638 -9.731 1.00 0.00 N ATOM 458 CA ALA A 36 -3.139 -4.334 -8.350 1.00 0.00 C ATOM 459 C ALA A 36 -3.915 -5.168 -7.328 1.00 0.00 C ATOM 460 O ALA A 36 -5.057 -5.530 -7.536 1.00 0.00 O ATOM 461 CB ALA A 36 -3.355 -2.850 -8.054 1.00 0.00 C ATOM 0 H ALA A 36 -3.907 -3.828 -10.273 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.079 -4.578 -8.278 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.013 -2.627 -7.043 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.791 -2.251 -8.769 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.416 -2.613 -8.138 1.00 0.00 H new ATOM 467 N ILE A 37 -3.297 -5.461 -6.217 1.00 0.00 N ATOM 468 CA ILE A 37 -3.975 -6.257 -5.153 1.00 0.00 C ATOM 469 C ILE A 37 -4.583 -5.301 -4.138 1.00 0.00 C ATOM 470 O ILE A 37 -5.515 -5.623 -3.432 1.00 0.00 O ATOM 471 CB ILE A 37 -2.932 -7.128 -4.444 1.00 0.00 C ATOM 472 CG1 ILE A 37 -3.565 -7.812 -3.218 1.00 0.00 C ATOM 473 CG2 ILE A 37 -1.752 -6.259 -4.007 1.00 0.00 C ATOM 474 CD1 ILE A 37 -3.645 -6.837 -2.033 1.00 0.00 C ATOM 0 H ILE A 37 -2.341 -5.180 -5.998 1.00 0.00 H new ATOM 0 HA ILE A 37 -4.751 -6.884 -5.593 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.577 -7.896 -5.131 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -4.564 -8.169 -3.470 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.976 -8.685 -2.938 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.011 -6.879 -3.503 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.300 -5.792 -4.882 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.103 -5.485 -3.324 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.095 -7.340 -1.177 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.642 -6.501 -1.770 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.255 -5.977 -2.310 1.00 0.00 H new ATOM 486 N TYR A 38 -4.018 -4.139 -4.058 1.00 0.00 N ATOM 487 CA TYR A 38 -4.471 -3.106 -3.088 1.00 0.00 C ATOM 488 C TYR A 38 -5.960 -3.219 -2.747 1.00 0.00 C ATOM 489 O TYR A 38 -6.790 -3.553 -3.569 1.00 0.00 O ATOM 490 CB TYR A 38 -4.165 -1.726 -3.662 1.00 0.00 C ATOM 491 CG TYR A 38 -5.173 -1.348 -4.729 1.00 0.00 C ATOM 492 CD1 TYR A 38 -5.749 -2.328 -5.550 1.00 0.00 C ATOM 493 CD2 TYR A 38 -5.530 -0.005 -4.894 1.00 0.00 C ATOM 494 CE1 TYR A 38 -6.679 -1.961 -6.530 1.00 0.00 C ATOM 495 CE2 TYR A 38 -6.460 0.361 -5.873 1.00 0.00 C ATOM 496 CZ TYR A 38 -7.035 -0.618 -6.692 1.00 0.00 C ATOM 497 OH TYR A 38 -7.952 -0.259 -7.657 1.00 0.00 O ATOM 0 H TYR A 38 -3.234 -3.849 -4.643 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.930 -3.264 -2.155 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.179 -0.984 -2.863 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.161 -1.719 -4.086 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.475 -3.365 -5.426 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -5.086 0.751 -4.264 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.122 -2.716 -7.162 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.734 1.398 -5.997 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.534 0.359 -8.292 1.00 0.00 H new ATOM 507 N LYS A 39 -6.286 -2.921 -1.514 1.00 0.00 N ATOM 508 CA LYS A 39 -7.699 -2.971 -1.051 1.00 0.00 C ATOM 509 C LYS A 39 -8.014 -1.644 -0.362 1.00 0.00 C ATOM 510 O LYS A 39 -7.781 -1.474 0.821 1.00 0.00 O ATOM 511 CB LYS A 39 -7.879 -4.112 -0.048 1.00 0.00 C ATOM 512 CG LYS A 39 -8.407 -5.352 -0.768 1.00 0.00 C ATOM 513 CD LYS A 39 -7.254 -6.045 -1.490 1.00 0.00 C ATOM 514 CE LYS A 39 -6.799 -7.259 -0.679 1.00 0.00 C ATOM 515 NZ LYS A 39 -5.886 -6.811 0.410 1.00 0.00 N ATOM 0 H LYS A 39 -5.616 -2.640 -0.798 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.365 -3.137 -1.898 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.928 -4.337 0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -8.573 -3.813 0.737 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.866 -6.034 -0.053 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.181 -5.070 -1.482 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.570 -6.357 -2.485 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.424 -5.351 -1.622 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.663 -7.773 -0.257 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.289 -7.972 -1.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.183 -7.553 0.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.399 -5.939 0.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.438 -6.628 1.272 1.00 0.00 H new ATOM 529 N LYS A 40 -8.515 -0.693 -1.094 1.00 0.00 N ATOM 530 CA LYS A 40 -8.819 0.632 -0.491 1.00 0.00 C ATOM 531 C LYS A 40 -9.556 0.455 0.836 1.00 0.00 C ATOM 532 O LYS A 40 -10.281 -0.500 1.035 1.00 0.00 O ATOM 533 CB LYS A 40 -9.689 1.438 -1.455 1.00 0.00 C ATOM 534 CG LYS A 40 -9.275 2.906 -1.401 1.00 0.00 C ATOM 535 CD LYS A 40 -10.405 3.730 -0.783 1.00 0.00 C ATOM 536 CE LYS A 40 -10.566 5.038 -1.558 1.00 0.00 C ATOM 537 NZ LYS A 40 -9.251 5.735 -1.632 1.00 0.00 N ATOM 0 H LYS A 40 -8.728 -0.776 -2.088 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.884 1.161 -0.306 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.579 1.054 -2.469 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.741 1.335 -1.187 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.365 3.017 -0.812 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -9.052 3.269 -2.404 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.336 3.164 -0.806 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.186 3.940 0.264 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.939 4.835 -2.562 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -11.301 5.676 -1.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.405 6.762 -1.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.694 5.516 -0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.735 5.414 -2.476 1.00 0.00 H new ATOM 551 N PHE A 41 -9.374 1.374 1.746 1.00 0.00 N ATOM 552 CA PHE A 41 -10.060 1.268 3.060 1.00 0.00 C ATOM 553 C PHE A 41 -10.141 2.640 3.722 1.00 0.00 C ATOM 554 O PHE A 41 -9.434 3.567 3.367 1.00 0.00 O ATOM 555 CB PHE A 41 -9.288 0.329 3.967 1.00 0.00 C ATOM 556 CG PHE A 41 -10.010 -0.993 4.020 1.00 0.00 C ATOM 557 CD1 PHE A 41 -11.248 -1.081 4.665 1.00 0.00 C ATOM 558 CD2 PHE A 41 -9.451 -2.124 3.416 1.00 0.00 C ATOM 559 CE1 PHE A 41 -11.928 -2.302 4.709 1.00 0.00 C ATOM 560 CE2 PHE A 41 -10.131 -3.347 3.462 1.00 0.00 C ATOM 561 CZ PHE A 41 -11.370 -3.436 4.108 1.00 0.00 C ATOM 0 H PHE A 41 -8.778 2.194 1.633 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.067 0.882 2.898 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.274 0.191 3.593 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.204 0.754 4.967 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.679 -0.206 5.129 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.497 -2.054 2.915 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -12.884 -2.370 5.207 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -9.700 -4.222 2.999 1.00 0.00 H new ATOM 0 HZ PHE A 41 -11.895 -4.379 4.142 1.00 0.00 H new ATOM 571 N ASN A 42 -10.997 2.766 4.689 1.00 0.00 N ATOM 572 CA ASN A 42 -11.143 4.058 5.394 1.00 0.00 C ATOM 573 C ASN A 42 -11.160 3.784 6.894 1.00 0.00 C ATOM 574 O ASN A 42 -12.049 4.201 7.608 1.00 0.00 O ATOM 575 CB ASN A 42 -12.457 4.690 4.960 1.00 0.00 C ATOM 576 CG ASN A 42 -12.770 5.900 5.841 1.00 0.00 C ATOM 577 OD1 ASN A 42 -11.873 6.555 6.337 1.00 0.00 O ATOM 578 ND2 ASN A 42 -14.014 6.227 6.059 1.00 0.00 N ATOM 0 H ASN A 42 -11.607 2.020 5.023 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.321 4.734 5.159 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -12.396 4.996 3.916 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.263 3.959 5.031 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -14.234 7.032 6.645 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -14.766 5.678 5.643 1.00 0.00 H new ATOM 585 N SER A 43 -10.190 3.059 7.372 1.00 0.00 N ATOM 586 CA SER A 43 -10.151 2.731 8.818 1.00 0.00 C ATOM 587 C SER A 43 -9.164 1.587 9.040 1.00 0.00 C ATOM 588 O SER A 43 -9.479 0.434 8.822 1.00 0.00 O ATOM 589 CB SER A 43 -11.545 2.298 9.268 1.00 0.00 C ATOM 590 OG SER A 43 -12.152 3.355 9.999 1.00 0.00 O ATOM 0 H SER A 43 -9.421 2.679 6.820 1.00 0.00 H new ATOM 0 HA SER A 43 -9.837 3.602 9.392 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.156 2.042 8.402 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.478 1.404 9.887 1.00 0.00 H new ATOM 0 HG SER A 43 -12.311 4.116 9.402 1.00 0.00 H new ATOM 596 N TYR A 44 -7.973 1.901 9.468 1.00 0.00 N ATOM 597 CA TYR A 44 -6.953 0.840 9.709 1.00 0.00 C ATOM 598 C TYR A 44 -7.618 -0.378 10.355 1.00 0.00 C ATOM 599 O TYR A 44 -7.173 -1.496 10.201 1.00 0.00 O ATOM 600 CB TYR A 44 -5.875 1.384 10.649 1.00 0.00 C ATOM 601 CG TYR A 44 -4.515 0.910 10.194 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.358 -0.383 9.682 1.00 0.00 C ATOM 603 CD2 TYR A 44 -3.411 1.766 10.288 1.00 0.00 C ATOM 604 CE1 TYR A 44 -3.096 -0.820 9.263 1.00 0.00 C ATOM 605 CE2 TYR A 44 -2.150 1.328 9.869 1.00 0.00 C ATOM 606 CZ TYR A 44 -1.991 0.035 9.357 1.00 0.00 C ATOM 607 OH TYR A 44 -0.748 -0.397 8.944 1.00 0.00 O ATOM 0 H TYR A 44 -7.660 2.852 9.663 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.504 0.546 8.760 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.906 2.474 10.661 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.065 1.049 11.669 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.210 -1.043 9.610 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.533 2.764 10.684 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.974 -1.817 8.867 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.298 1.988 9.941 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.092 0.319 9.076 1.00 0.00 H new ATOM 617 N GLU A 45 -8.680 -0.171 11.079 1.00 0.00 N ATOM 618 CA GLU A 45 -9.371 -1.316 11.737 1.00 0.00 C ATOM 619 C GLU A 45 -9.991 -2.231 10.680 1.00 0.00 C ATOM 620 O GLU A 45 -9.934 -3.441 10.784 1.00 0.00 O ATOM 621 CB GLU A 45 -10.472 -0.786 12.657 1.00 0.00 C ATOM 622 CG GLU A 45 -9.861 -0.373 13.997 1.00 0.00 C ATOM 623 CD GLU A 45 -9.362 -1.616 14.735 1.00 0.00 C ATOM 624 OE1 GLU A 45 -10.014 -2.643 14.632 1.00 0.00 O ATOM 625 OE2 GLU A 45 -8.336 -1.521 15.387 1.00 0.00 O ATOM 0 H GLU A 45 -9.101 0.743 11.245 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.645 -1.883 12.320 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.969 0.066 12.194 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -11.231 -1.552 12.812 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.037 0.322 13.834 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.603 0.149 14.602 1.00 0.00 H new ATOM 632 N GLN A 46 -10.579 -1.669 9.659 1.00 0.00 N ATOM 633 CA GLN A 46 -11.192 -2.501 8.607 1.00 0.00 C ATOM 634 C GLN A 46 -10.087 -3.032 7.718 1.00 0.00 C ATOM 635 O GLN A 46 -9.922 -4.224 7.536 1.00 0.00 O ATOM 636 CB GLN A 46 -12.162 -1.650 7.788 1.00 0.00 C ATOM 637 CG GLN A 46 -13.249 -1.090 8.708 1.00 0.00 C ATOM 638 CD GLN A 46 -14.603 -1.683 8.316 1.00 0.00 C ATOM 639 OE1 GLN A 46 -14.777 -2.153 7.209 1.00 0.00 O ATOM 640 NE2 GLN A 46 -15.579 -1.684 9.183 1.00 0.00 N ATOM 0 H GLN A 46 -10.657 -0.662 9.515 1.00 0.00 H new ATOM 0 HA GLN A 46 -11.743 -3.332 9.049 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.626 -0.835 7.302 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -12.613 -2.251 6.998 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -13.021 -1.331 9.746 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.280 -0.003 8.632 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -15.436 -1.290 10.113 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -16.485 -2.079 8.931 1.00 0.00 H new ATOM 649 N ALA A 47 -9.314 -2.145 7.184 1.00 0.00 N ATOM 650 CA ALA A 47 -8.193 -2.559 6.321 1.00 0.00 C ATOM 651 C ALA A 47 -7.393 -3.629 7.060 1.00 0.00 C ATOM 652 O ALA A 47 -7.147 -4.706 6.555 1.00 0.00 O ATOM 653 CB ALA A 47 -7.304 -1.346 6.047 1.00 0.00 C ATOM 0 H ALA A 47 -9.413 -1.138 7.311 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.560 -2.956 5.375 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.471 -1.642 5.409 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.887 -0.573 5.547 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.919 -0.957 6.989 1.00 0.00 H new ATOM 659 N LYS A 48 -7.001 -3.328 8.266 1.00 0.00 N ATOM 660 CA LYS A 48 -6.224 -4.311 9.076 1.00 0.00 C ATOM 661 C LYS A 48 -7.011 -5.616 9.159 1.00 0.00 C ATOM 662 O LYS A 48 -6.542 -6.662 8.756 1.00 0.00 O ATOM 663 CB LYS A 48 -6.004 -3.765 10.488 1.00 0.00 C ATOM 664 CG LYS A 48 -5.067 -4.698 11.256 1.00 0.00 C ATOM 665 CD LYS A 48 -3.670 -4.075 11.327 1.00 0.00 C ATOM 666 CE LYS A 48 -3.336 -3.729 12.779 1.00 0.00 C ATOM 667 NZ LYS A 48 -2.184 -2.785 12.809 1.00 0.00 N ATOM 0 H LYS A 48 -7.186 -2.438 8.729 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.257 -4.485 8.605 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.577 -2.763 10.439 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.958 -3.680 11.009 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.452 -4.870 12.261 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.019 -5.669 10.763 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.930 -4.770 10.929 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.629 -3.177 10.710 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.202 -3.280 13.266 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.093 -4.635 13.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.955 -2.548 13.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.359 -3.230 12.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.433 -1.917 12.293 1.00 0.00 H new ATOM 681 N SER A 49 -8.209 -5.562 9.674 1.00 0.00 N ATOM 682 CA SER A 49 -9.029 -6.796 9.776 1.00 0.00 C ATOM 683 C SER A 49 -8.930 -7.568 8.460 1.00 0.00 C ATOM 684 O SER A 49 -8.965 -8.782 8.436 1.00 0.00 O ATOM 685 CB SER A 49 -10.489 -6.421 10.036 1.00 0.00 C ATOM 686 OG SER A 49 -10.940 -7.076 11.214 1.00 0.00 O ATOM 0 H SER A 49 -8.653 -4.715 10.028 1.00 0.00 H new ATOM 0 HA SER A 49 -8.664 -7.413 10.597 1.00 0.00 H new ATOM 0 HB2 SER A 49 -10.585 -5.341 10.147 1.00 0.00 H new ATOM 0 HB3 SER A 49 -11.107 -6.710 9.186 1.00 0.00 H new ATOM 0 HG SER A 49 -11.875 -6.836 11.384 1.00 0.00 H new ATOM 692 N PHE A 50 -8.793 -6.871 7.364 1.00 0.00 N ATOM 693 CA PHE A 50 -8.680 -7.562 6.053 1.00 0.00 C ATOM 694 C PHE A 50 -7.279 -8.146 5.923 1.00 0.00 C ATOM 695 O PHE A 50 -7.098 -9.264 5.482 1.00 0.00 O ATOM 696 CB PHE A 50 -8.914 -6.563 4.919 1.00 0.00 C ATOM 697 CG PHE A 50 -9.630 -7.253 3.781 1.00 0.00 C ATOM 698 CD1 PHE A 50 -11.027 -7.328 3.775 1.00 0.00 C ATOM 699 CD2 PHE A 50 -8.893 -7.817 2.731 1.00 0.00 C ATOM 700 CE1 PHE A 50 -11.688 -7.969 2.720 1.00 0.00 C ATOM 701 CE2 PHE A 50 -9.555 -8.458 1.678 1.00 0.00 C ATOM 702 CZ PHE A 50 -10.953 -8.533 1.671 1.00 0.00 C ATOM 0 H PHE A 50 -8.755 -5.853 7.323 1.00 0.00 H new ATOM 0 HA PHE A 50 -9.425 -8.355 5.993 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.506 -5.721 5.278 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.962 -6.160 4.573 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -11.595 -6.892 4.583 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -7.815 -7.757 2.735 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -12.766 -8.028 2.716 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -8.987 -8.895 0.870 1.00 0.00 H new ATOM 0 HZ PHE A 50 -11.464 -9.026 0.857 1.00 0.00 H new ATOM 712 N LEU A 51 -6.282 -7.394 6.300 1.00 0.00 N ATOM 713 CA LEU A 51 -4.904 -7.895 6.195 1.00 0.00 C ATOM 714 C LEU A 51 -4.804 -9.270 6.865 1.00 0.00 C ATOM 715 O LEU A 51 -4.754 -10.288 6.204 1.00 0.00 O ATOM 716 CB LEU A 51 -3.962 -6.910 6.884 1.00 0.00 C ATOM 717 CG LEU A 51 -4.247 -5.474 6.430 1.00 0.00 C ATOM 718 CD1 LEU A 51 -3.058 -4.588 6.793 1.00 0.00 C ATOM 719 CD2 LEU A 51 -4.448 -5.421 4.919 1.00 0.00 C ATOM 0 H LEU A 51 -6.374 -6.451 6.677 1.00 0.00 H new ATOM 0 HA LEU A 51 -4.625 -7.992 5.146 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -4.079 -6.984 7.965 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -2.928 -7.169 6.657 1.00 0.00 H new ATOM 0 HG LEU A 51 -5.152 -5.124 6.926 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.255 -3.565 6.472 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.906 -4.607 7.872 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -2.163 -4.958 6.294 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.649 -4.394 4.615 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.547 -5.778 4.419 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.291 -6.053 4.642 1.00 0.00 H new ATOM 731 N GLY A 52 -4.768 -9.310 8.172 1.00 0.00 N ATOM 732 CA GLY A 52 -4.665 -10.621 8.872 1.00 0.00 C ATOM 733 C GLY A 52 -5.595 -10.655 10.093 1.00 0.00 C ATOM 734 O GLY A 52 -5.722 -11.670 10.750 1.00 0.00 O ATOM 0 H GLY A 52 -4.805 -8.493 8.782 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.926 -11.427 8.186 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.636 -10.791 9.187 1.00 0.00 H new TER 738 GLY A 52