USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 428 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 8 ASN : amide:sc= -0.661 K(o=-0.66,f=-5.3!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 44 THR OG1 : rot 18:sc= -0.485 USER MOD Set 2.2: A 53 THR OG1 : rot 173:sc= -0.27 USER MOD Single : A 1 THR N :NH3+ 148:sc= 0.111 (180deg=0.00326) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0567 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 174:sc= 0.147 (180deg=0.131) USER MOD Single : A 10 LYS NZ :NH3+ -147:sc= 1.25 (180deg=0.3) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 39:sc= -0.519 USER MOD Single : A 25 THR OG1 : rot -160:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 37 ASN : amide:sc= -0.72 K(o=-0.72,f=-4.4!) USER MOD Single : A 45 TYR OH : rot 180:sc= -0.758 USER MOD Single : A 49 THR OG1 : rot -54:sc= 0.801 USER MOD Single : A 50 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0339) USER MOD Single : A 51 THR OG1 : rot 180:sc= -1.46 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 15.338 3.527 4.574 1.00 0.00 N ATOM 2 CA THR A 1 14.060 4.046 4.008 1.00 0.00 C ATOM 3 C THR A 1 13.006 2.936 3.977 1.00 0.00 C ATOM 4 O THR A 1 13.289 1.811 3.610 1.00 0.00 O ATOM 5 CB THR A 1 14.408 4.494 2.587 1.00 0.00 C ATOM 6 OG1 THR A 1 15.482 5.422 2.635 1.00 0.00 O ATOM 7 CG2 THR A 1 13.188 5.154 1.944 1.00 0.00 C ATOM 0 H1 THR A 1 16.139 4.020 4.131 1.00 0.00 H new ATOM 0 H2 THR A 1 15.355 3.692 5.601 1.00 0.00 H new ATOM 0 H3 THR A 1 15.412 2.507 4.386 1.00 0.00 H new ATOM 0 HA THR A 1 13.646 4.861 4.602 1.00 0.00 H new ATOM 0 HB THR A 1 14.702 3.628 1.994 1.00 0.00 H new ATOM 0 HG1 THR A 1 15.707 5.709 1.725 1.00 0.00 H new ATOM 0 HG21 THR A 1 13.438 5.472 0.932 1.00 0.00 H new ATOM 0 HG22 THR A 1 12.365 4.440 1.907 1.00 0.00 H new ATOM 0 HG23 THR A 1 12.890 6.021 2.534 1.00 0.00 H new ATOM 17 N THR A 2 11.794 3.247 4.361 1.00 0.00 N ATOM 18 CA THR A 2 10.713 2.217 4.358 1.00 0.00 C ATOM 19 C THR A 2 9.557 2.664 3.461 1.00 0.00 C ATOM 20 O THR A 2 9.192 3.825 3.437 1.00 0.00 O ATOM 21 CB THR A 2 10.255 2.118 5.814 1.00 0.00 C ATOM 22 OG1 THR A 2 11.391 2.013 6.660 1.00 0.00 O ATOM 23 CG2 THR A 2 9.368 0.884 5.990 1.00 0.00 C ATOM 0 H THR A 2 11.506 4.173 4.677 1.00 0.00 H new ATOM 0 HA THR A 2 11.059 1.258 3.973 1.00 0.00 H new ATOM 0 HB THR A 2 9.687 3.010 6.078 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.099 1.951 7.593 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.043 0.815 7.028 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.496 0.967 5.341 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.933 -0.010 5.726 1.00 0.00 H new ATOM 31 N PHE A 3 8.980 1.750 2.724 1.00 0.00 N ATOM 32 CA PHE A 3 7.843 2.113 1.822 1.00 0.00 C ATOM 33 C PHE A 3 6.600 2.441 2.657 1.00 0.00 C ATOM 34 O PHE A 3 6.526 2.107 3.824 1.00 0.00 O ATOM 35 CB PHE A 3 7.601 0.871 0.954 1.00 0.00 C ATOM 36 CG PHE A 3 8.852 0.546 0.166 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.460 1.532 -0.622 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.406 -0.740 0.225 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.618 1.234 -1.348 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.564 -1.038 -0.503 1.00 0.00 C ATOM 41 CZ PHE A 3 11.171 -0.050 -1.289 1.00 0.00 C ATOM 0 H PHE A 3 9.247 0.766 2.707 1.00 0.00 H new ATOM 0 HA PHE A 3 8.061 2.990 1.213 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.326 0.024 1.583 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.767 1.048 0.274 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.034 2.523 -0.669 1.00 0.00 H new ATOM 0 HD2 PHE A 3 8.939 -1.501 0.832 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.086 1.996 -1.955 1.00 0.00 H new ATOM 0 HE2 PHE A 3 10.989 -2.030 -0.459 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.065 -0.279 -1.849 1.00 0.00 H new ATOM 51 N LYS A 4 5.628 3.094 2.068 1.00 0.00 N ATOM 52 CA LYS A 4 4.390 3.446 2.830 1.00 0.00 C ATOM 53 C LYS A 4 3.154 3.326 1.938 1.00 0.00 C ATOM 54 O LYS A 4 3.218 3.537 0.743 1.00 0.00 O ATOM 55 CB LYS A 4 4.580 4.900 3.263 1.00 0.00 C ATOM 56 CG LYS A 4 3.497 5.273 4.277 1.00 0.00 C ATOM 57 CD LYS A 4 3.686 6.726 4.719 1.00 0.00 C ATOM 58 CE LYS A 4 2.317 7.387 4.921 1.00 0.00 C ATOM 59 NZ LYS A 4 2.157 7.502 6.398 1.00 0.00 N ATOM 0 H LYS A 4 5.638 3.398 1.094 1.00 0.00 H new ATOM 0 HA LYS A 4 4.240 2.778 3.678 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.568 5.034 3.704 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.525 5.559 2.397 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.510 5.143 3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.549 4.610 5.141 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.259 6.763 5.646 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.258 7.273 3.969 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.277 8.366 4.443 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.520 6.786 4.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.291 8.036 6.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.090 6.552 6.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.978 7.999 6.799 1.00 0.00 H new ATOM 73 N LEU A 5 2.028 3.004 2.520 1.00 0.00 N ATOM 74 CA LEU A 5 0.769 2.880 1.730 1.00 0.00 C ATOM 75 C LEU A 5 -0.420 3.318 2.585 1.00 0.00 C ATOM 76 O LEU A 5 -0.510 2.988 3.752 1.00 0.00 O ATOM 77 CB LEU A 5 0.651 1.395 1.370 1.00 0.00 C ATOM 78 CG LEU A 5 -0.121 1.242 0.046 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.655 0.328 -0.911 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.500 0.634 0.321 1.00 0.00 C ATOM 0 H LEU A 5 1.927 2.820 3.518 1.00 0.00 H new ATOM 0 HA LEU A 5 0.780 3.506 0.838 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.643 0.953 1.277 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.136 0.857 2.166 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.239 2.225 -0.411 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.102 0.225 -1.845 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.634 0.762 -1.115 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.781 -0.654 -0.454 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.044 0.527 -0.617 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.380 -0.345 0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.058 1.287 0.992 1.00 0.00 H new ATOM 92 N ILE A 6 -1.326 4.063 2.011 1.00 0.00 N ATOM 93 CA ILE A 6 -2.512 4.536 2.782 1.00 0.00 C ATOM 94 C ILE A 6 -3.766 3.779 2.331 1.00 0.00 C ATOM 95 O ILE A 6 -4.047 3.670 1.152 1.00 0.00 O ATOM 96 CB ILE A 6 -2.608 6.028 2.452 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.351 6.740 2.984 1.00 0.00 C ATOM 98 CG2 ILE A 6 -3.866 6.638 3.089 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.274 6.623 4.512 1.00 0.00 C ATOM 0 H ILE A 6 -1.296 4.366 1.037 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.422 4.365 3.855 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.675 6.155 1.372 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.460 6.302 2.534 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.371 7.791 2.694 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.919 7.699 2.845 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.751 6.132 2.703 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.821 6.516 4.171 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.379 7.132 4.871 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.156 7.083 4.957 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.231 5.571 4.795 1.00 0.00 H new ATOM 111 N ILE A 7 -4.516 3.255 3.267 1.00 0.00 N ATOM 112 CA ILE A 7 -5.753 2.500 2.910 1.00 0.00 C ATOM 113 C ILE A 7 -6.919 3.469 2.696 1.00 0.00 C ATOM 114 O ILE A 7 -7.333 4.164 3.605 1.00 0.00 O ATOM 115 CB ILE A 7 -6.023 1.584 4.109 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.826 0.652 4.323 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.274 0.742 3.845 1.00 0.00 C ATOM 118 CD1 ILE A 7 -4.972 -0.066 5.666 1.00 0.00 C ATOM 0 H ILE A 7 -4.323 3.318 4.267 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.639 1.933 1.986 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.176 2.196 4.998 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.769 -0.076 3.514 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.898 1.224 4.303 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.462 0.092 4.700 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.130 1.400 3.694 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.122 0.134 2.953 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.121 -0.729 5.818 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.008 0.669 6.470 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.892 -0.651 5.668 1.00 0.00 H new ATOM 130 N ASN A 8 -7.450 3.514 1.502 1.00 0.00 N ATOM 131 CA ASN A 8 -8.594 4.430 1.219 1.00 0.00 C ATOM 132 C ASN A 8 -9.871 3.615 1.013 1.00 0.00 C ATOM 133 O ASN A 8 -10.565 3.767 0.025 1.00 0.00 O ATOM 134 CB ASN A 8 -8.207 5.167 -0.064 1.00 0.00 C ATOM 135 CG ASN A 8 -7.239 6.303 0.272 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.542 6.249 1.265 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.164 7.336 -0.521 1.00 0.00 N ATOM 0 H ASN A 8 -7.139 2.954 0.708 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.786 5.124 2.037 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.743 4.476 -0.767 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.098 5.566 -0.550 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.520 8.098 -0.307 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.749 7.382 -1.355 1.00 0.00 H new ATOM 144 N GLY A 9 -10.179 2.748 1.942 1.00 0.00 N ATOM 145 CA GLY A 9 -11.406 1.910 1.817 1.00 0.00 C ATOM 146 C GLY A 9 -12.613 2.688 2.341 1.00 0.00 C ATOM 147 O GLY A 9 -12.497 3.499 3.241 1.00 0.00 O ATOM 0 H GLY A 9 -9.630 2.584 2.786 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.564 1.632 0.775 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.285 0.984 2.379 1.00 0.00 H new ATOM 151 N LYS A 10 -13.772 2.448 1.780 1.00 0.00 N ATOM 152 CA LYS A 10 -15.000 3.169 2.231 1.00 0.00 C ATOM 153 C LYS A 10 -15.226 2.970 3.734 1.00 0.00 C ATOM 154 O LYS A 10 -15.736 3.842 4.413 1.00 0.00 O ATOM 155 CB LYS A 10 -16.148 2.547 1.432 1.00 0.00 C ATOM 156 CG LYS A 10 -15.919 2.786 -0.062 1.00 0.00 C ATOM 157 CD LYS A 10 -17.227 2.560 -0.822 1.00 0.00 C ATOM 158 CE LYS A 10 -17.299 3.517 -2.014 1.00 0.00 C ATOM 159 NZ LYS A 10 -16.787 2.730 -3.170 1.00 0.00 N ATOM 0 H LYS A 10 -13.920 1.779 1.024 1.00 0.00 H new ATOM 0 HA LYS A 10 -14.921 4.243 2.066 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.209 1.478 1.635 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.098 2.984 1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.561 3.802 -0.228 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.148 2.111 -0.435 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -17.285 1.528 -1.167 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -18.077 2.723 -0.160 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -18.321 3.855 -2.188 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.693 4.407 -1.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -16.287 3.363 -3.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -16.132 1.998 -2.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -17.584 2.279 -3.663 1.00 0.00 H new ATOM 173 N THR A 11 -14.852 1.828 4.254 1.00 0.00 N ATOM 174 CA THR A 11 -15.044 1.563 5.712 1.00 0.00 C ATOM 175 C THR A 11 -13.692 1.344 6.398 1.00 0.00 C ATOM 176 O THR A 11 -13.506 1.706 7.545 1.00 0.00 O ATOM 177 CB THR A 11 -15.889 0.290 5.775 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.050 0.454 4.972 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.302 0.021 7.223 1.00 0.00 C ATOM 0 H THR A 11 -14.421 1.066 3.730 1.00 0.00 H new ATOM 0 HA THR A 11 -15.524 2.398 6.222 1.00 0.00 H new ATOM 0 HB THR A 11 -15.306 -0.553 5.403 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.592 -0.362 5.010 1.00 0.00 H new ATOM 0 HG21 THR A 11 -16.904 -0.886 7.267 1.00 0.00 H new ATOM 0 HG22 THR A 11 -15.411 -0.105 7.838 1.00 0.00 H new ATOM 0 HG23 THR A 11 -16.886 0.862 7.597 1.00 0.00 H new ATOM 187 N LEU A 12 -12.752 0.752 5.706 1.00 0.00 N ATOM 188 CA LEU A 12 -11.410 0.504 6.315 1.00 0.00 C ATOM 189 C LEU A 12 -10.387 1.509 5.775 1.00 0.00 C ATOM 190 O LEU A 12 -10.306 1.742 4.583 1.00 0.00 O ATOM 191 CB LEU A 12 -11.038 -0.918 5.893 1.00 0.00 C ATOM 192 CG LEU A 12 -12.002 -1.918 6.543 1.00 0.00 C ATOM 193 CD1 LEU A 12 -13.097 -2.299 5.545 1.00 0.00 C ATOM 194 CD2 LEU A 12 -11.233 -3.176 6.955 1.00 0.00 C ATOM 0 H LEU A 12 -12.856 0.429 4.744 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.423 0.617 7.399 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.082 -1.009 4.808 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.013 -1.140 6.191 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.455 -1.461 7.423 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.781 -3.010 6.009 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -13.647 -1.406 5.250 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -12.644 -2.754 4.664 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.918 -3.886 7.417 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.779 -3.630 6.074 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.453 -2.909 7.668 1.00 0.00 H new ATOM 206 N LYS A 13 -9.608 2.101 6.644 1.00 0.00 N ATOM 207 CA LYS A 13 -8.587 3.092 6.191 1.00 0.00 C ATOM 208 C LYS A 13 -7.375 3.072 7.128 1.00 0.00 C ATOM 209 O LYS A 13 -7.292 2.259 8.030 1.00 0.00 O ATOM 210 CB LYS A 13 -9.293 4.447 6.257 1.00 0.00 C ATOM 211 CG LYS A 13 -10.212 4.606 5.045 1.00 0.00 C ATOM 212 CD LYS A 13 -10.890 5.976 5.093 1.00 0.00 C ATOM 213 CE LYS A 13 -10.007 7.009 4.389 1.00 0.00 C ATOM 214 NZ LYS A 13 -10.318 8.302 5.060 1.00 0.00 N ATOM 0 H LYS A 13 -9.636 1.940 7.651 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.217 2.873 5.189 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.872 4.522 7.177 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.557 5.251 6.276 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.637 4.505 4.124 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.964 3.817 5.040 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.866 5.927 4.610 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.061 6.273 6.128 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.951 6.758 4.486 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.227 7.055 3.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.750 9.061 4.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.329 8.519 4.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.092 8.231 6.073 1.00 0.00 H new ATOM 228 N GLY A 14 -6.438 3.964 6.920 1.00 0.00 N ATOM 229 CA GLY A 14 -5.230 4.007 7.793 1.00 0.00 C ATOM 230 C GLY A 14 -3.970 4.077 6.927 1.00 0.00 C ATOM 231 O GLY A 14 -4.009 4.526 5.797 1.00 0.00 O ATOM 0 H GLY A 14 -6.460 4.666 6.180 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.277 4.873 8.454 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.197 3.122 8.429 1.00 0.00 H new ATOM 235 N GLU A 15 -2.856 3.633 7.451 1.00 0.00 N ATOM 236 CA GLU A 15 -1.584 3.667 6.666 1.00 0.00 C ATOM 237 C GLU A 15 -0.731 2.436 6.989 1.00 0.00 C ATOM 238 O GLU A 15 -1.003 1.717 7.933 1.00 0.00 O ATOM 239 CB GLU A 15 -0.874 4.956 7.098 1.00 0.00 C ATOM 240 CG GLU A 15 -0.602 4.930 8.607 1.00 0.00 C ATOM 241 CD GLU A 15 0.818 4.420 8.861 1.00 0.00 C ATOM 242 OE1 GLU A 15 1.741 5.000 8.313 1.00 0.00 O ATOM 243 OE2 GLU A 15 0.958 3.459 9.600 1.00 0.00 O ATOM 0 H GLU A 15 -2.772 3.247 8.391 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.762 3.652 5.591 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.064 5.063 6.554 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.489 5.820 6.847 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.721 5.929 9.026 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.326 4.286 9.107 1.00 0.00 H new ATOM 250 N THR A 16 0.294 2.187 6.212 1.00 0.00 N ATOM 251 CA THR A 16 1.162 0.997 6.476 1.00 0.00 C ATOM 252 C THR A 16 2.493 1.116 5.727 1.00 0.00 C ATOM 253 O THR A 16 2.565 1.695 4.663 1.00 0.00 O ATOM 254 CB THR A 16 0.361 -0.204 5.958 1.00 0.00 C ATOM 255 OG1 THR A 16 1.119 -1.391 6.146 1.00 0.00 O ATOM 256 CG2 THR A 16 0.050 -0.029 4.466 1.00 0.00 C ATOM 0 H THR A 16 0.567 2.754 5.409 1.00 0.00 H new ATOM 0 HA THR A 16 1.408 0.902 7.534 1.00 0.00 H new ATOM 0 HB THR A 16 -0.576 -0.272 6.510 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.609 -2.160 5.817 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.519 -0.888 4.110 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.535 0.879 4.320 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.982 0.046 3.906 1.00 0.00 H new ATOM 264 N THR A 17 3.543 0.557 6.275 1.00 0.00 N ATOM 265 CA THR A 17 4.871 0.621 5.596 1.00 0.00 C ATOM 266 C THR A 17 5.539 -0.753 5.626 1.00 0.00 C ATOM 267 O THR A 17 5.227 -1.584 6.458 1.00 0.00 O ATOM 268 CB THR A 17 5.698 1.622 6.401 1.00 0.00 C ATOM 269 OG1 THR A 17 5.673 1.259 7.774 1.00 0.00 O ATOM 270 CG2 THR A 17 5.119 3.026 6.230 1.00 0.00 C ATOM 0 H THR A 17 3.536 0.059 7.165 1.00 0.00 H new ATOM 0 HA THR A 17 4.778 0.920 4.552 1.00 0.00 H new ATOM 0 HB THR A 17 6.727 1.613 6.041 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.205 1.899 8.291 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.712 3.737 6.806 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.143 3.303 5.176 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.089 3.041 6.586 1.00 0.00 H new ATOM 278 N THR A 18 6.455 -0.996 4.725 1.00 0.00 N ATOM 279 CA THR A 18 7.146 -2.308 4.695 1.00 0.00 C ATOM 280 C THR A 18 8.632 -2.095 4.341 1.00 0.00 C ATOM 281 O THR A 18 9.033 -1.028 3.917 1.00 0.00 O ATOM 282 CB THR A 18 6.360 -3.121 3.628 1.00 0.00 C ATOM 283 OG1 THR A 18 5.596 -4.121 4.287 1.00 0.00 O ATOM 284 CG2 THR A 18 7.293 -3.799 2.620 1.00 0.00 C ATOM 0 H THR A 18 6.752 -0.335 4.007 1.00 0.00 H new ATOM 0 HA THR A 18 7.154 -2.839 5.647 1.00 0.00 H new ATOM 0 HB THR A 18 5.720 -2.429 3.082 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.231 -3.758 5.121 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.701 -4.356 1.894 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.883 -3.042 2.104 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.960 -4.483 3.145 1.00 0.00 H new ATOM 292 N GLU A 19 9.434 -3.115 4.502 1.00 0.00 N ATOM 293 CA GLU A 19 10.883 -3.002 4.168 1.00 0.00 C ATOM 294 C GLU A 19 11.253 -4.073 3.140 1.00 0.00 C ATOM 295 O GLU A 19 11.130 -5.256 3.397 1.00 0.00 O ATOM 296 CB GLU A 19 11.618 -3.241 5.486 1.00 0.00 C ATOM 297 CG GLU A 19 13.127 -3.099 5.264 1.00 0.00 C ATOM 298 CD GLU A 19 13.770 -2.469 6.501 1.00 0.00 C ATOM 299 OE1 GLU A 19 13.439 -2.892 7.597 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.582 -1.575 6.332 1.00 0.00 O ATOM 0 H GLU A 19 9.144 -4.028 4.853 1.00 0.00 H new ATOM 0 HA GLU A 19 11.141 -2.034 3.738 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.282 -2.526 6.237 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.388 -4.236 5.867 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.570 -4.076 5.069 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.319 -2.481 4.387 1.00 0.00 H new ATOM 307 N ALA A 20 11.692 -3.668 1.975 1.00 0.00 N ATOM 308 CA ALA A 20 12.057 -4.665 0.924 1.00 0.00 C ATOM 309 C ALA A 20 13.075 -4.072 -0.054 1.00 0.00 C ATOM 310 O ALA A 20 13.444 -2.917 0.043 1.00 0.00 O ATOM 311 CB ALA A 20 10.742 -4.966 0.206 1.00 0.00 C ATOM 0 H ALA A 20 11.813 -2.691 1.707 1.00 0.00 H new ATOM 0 HA ALA A 20 12.516 -5.559 1.346 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.918 -5.694 -0.586 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.023 -5.372 0.918 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.345 -4.048 -0.227 1.00 0.00 H new ATOM 317 N VAL A 21 13.528 -4.863 -0.994 1.00 0.00 N ATOM 318 CA VAL A 21 14.527 -4.362 -1.991 1.00 0.00 C ATOM 319 C VAL A 21 13.965 -3.155 -2.752 1.00 0.00 C ATOM 320 O VAL A 21 14.665 -2.195 -3.015 1.00 0.00 O ATOM 321 CB VAL A 21 14.779 -5.538 -2.945 1.00 0.00 C ATOM 322 CG1 VAL A 21 15.337 -6.724 -2.156 1.00 0.00 C ATOM 323 CG2 VAL A 21 13.470 -5.957 -3.630 1.00 0.00 C ATOM 0 H VAL A 21 13.249 -5.837 -1.115 1.00 0.00 H new ATOM 0 HA VAL A 21 15.448 -4.030 -1.512 1.00 0.00 H new ATOM 0 HB VAL A 21 15.496 -5.228 -3.705 1.00 0.00 H new ATOM 0 HG11 VAL A 21 15.516 -7.559 -2.833 1.00 0.00 H new ATOM 0 HG12 VAL A 21 16.274 -6.436 -1.680 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.619 -7.023 -1.392 1.00 0.00 H new ATOM 0 HG21 VAL A 21 13.663 -6.792 -4.304 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.745 -6.260 -2.875 1.00 0.00 H new ATOM 0 HG23 VAL A 21 13.072 -5.117 -4.198 1.00 0.00 H new ATOM 333 N ASP A 22 12.705 -3.200 -3.102 1.00 0.00 N ATOM 334 CA ASP A 22 12.079 -2.065 -3.843 1.00 0.00 C ATOM 335 C ASP A 22 10.591 -1.986 -3.502 1.00 0.00 C ATOM 336 O ASP A 22 10.007 -2.942 -3.024 1.00 0.00 O ATOM 337 CB ASP A 22 12.268 -2.392 -5.328 1.00 0.00 C ATOM 338 CG ASP A 22 13.760 -2.497 -5.652 1.00 0.00 C ATOM 339 OD1 ASP A 22 14.367 -1.466 -5.893 1.00 0.00 O ATOM 340 OD2 ASP A 22 14.269 -3.605 -5.655 1.00 0.00 O ATOM 0 H ASP A 22 12.079 -3.981 -2.904 1.00 0.00 H new ATOM 0 HA ASP A 22 12.527 -1.106 -3.583 1.00 0.00 H new ATOM 0 HB2 ASP A 22 11.768 -3.330 -5.569 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.807 -1.618 -5.941 1.00 0.00 H new ATOM 345 N ALA A 23 9.973 -0.858 -3.743 1.00 0.00 N ATOM 346 CA ALA A 23 8.517 -0.720 -3.432 1.00 0.00 C ATOM 347 C ALA A 23 7.706 -1.717 -4.261 1.00 0.00 C ATOM 348 O ALA A 23 6.645 -2.152 -3.855 1.00 0.00 O ATOM 349 CB ALA A 23 8.155 0.718 -3.808 1.00 0.00 C ATOM 0 H ALA A 23 10.412 -0.028 -4.141 1.00 0.00 H new ATOM 0 HA ALA A 23 8.299 -0.926 -2.384 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.098 0.892 -3.606 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.756 1.410 -3.218 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.353 0.878 -4.868 1.00 0.00 H new ATOM 355 N ALA A 24 8.203 -2.091 -5.415 1.00 0.00 N ATOM 356 CA ALA A 24 7.466 -3.075 -6.268 1.00 0.00 C ATOM 357 C ALA A 24 7.306 -4.393 -5.507 1.00 0.00 C ATOM 358 O ALA A 24 6.238 -4.976 -5.472 1.00 0.00 O ATOM 359 CB ALA A 24 8.339 -3.273 -7.509 1.00 0.00 C ATOM 0 H ALA A 24 9.086 -1.758 -5.803 1.00 0.00 H new ATOM 0 HA ALA A 24 6.468 -2.728 -6.535 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.860 -3.984 -8.181 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.466 -2.319 -8.021 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.314 -3.657 -7.210 1.00 0.00 H new ATOM 365 N THR A 25 8.363 -4.854 -4.887 1.00 0.00 N ATOM 366 CA THR A 25 8.286 -6.127 -4.109 1.00 0.00 C ATOM 367 C THR A 25 7.390 -5.925 -2.881 1.00 0.00 C ATOM 368 O THR A 25 6.503 -6.719 -2.609 1.00 0.00 O ATOM 369 CB THR A 25 9.739 -6.435 -3.696 1.00 0.00 C ATOM 370 OG1 THR A 25 10.479 -6.821 -4.845 1.00 0.00 O ATOM 371 CG2 THR A 25 9.775 -7.572 -2.664 1.00 0.00 C ATOM 0 H THR A 25 9.278 -4.402 -4.886 1.00 0.00 H new ATOM 0 HA THR A 25 7.857 -6.948 -4.683 1.00 0.00 H new ATOM 0 HB THR A 25 10.177 -5.542 -3.251 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.281 -7.312 -4.568 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.808 -7.776 -2.384 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.210 -7.278 -1.779 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.332 -8.469 -3.096 1.00 0.00 H new ATOM 379 N ALA A 26 7.619 -4.871 -2.135 1.00 0.00 N ATOM 380 CA ALA A 26 6.788 -4.625 -0.921 1.00 0.00 C ATOM 381 C ALA A 26 5.316 -4.496 -1.308 1.00 0.00 C ATOM 382 O ALA A 26 4.477 -5.221 -0.820 1.00 0.00 O ATOM 383 CB ALA A 26 7.294 -3.307 -0.326 1.00 0.00 C ATOM 0 H ALA A 26 8.343 -4.175 -2.315 1.00 0.00 H new ATOM 0 HA ALA A 26 6.868 -5.445 -0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.722 -3.070 0.571 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.349 -3.405 -0.069 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.172 -2.507 -1.056 1.00 0.00 H new ATOM 389 N GLU A 27 5.006 -3.569 -2.184 1.00 0.00 N ATOM 390 CA GLU A 27 3.583 -3.349 -2.620 1.00 0.00 C ATOM 391 C GLU A 27 2.840 -4.673 -2.861 1.00 0.00 C ATOM 392 O GLU A 27 1.665 -4.788 -2.562 1.00 0.00 O ATOM 393 CB GLU A 27 3.688 -2.547 -3.919 1.00 0.00 C ATOM 394 CG GLU A 27 2.288 -2.171 -4.411 1.00 0.00 C ATOM 395 CD GLU A 27 2.281 -2.120 -5.940 1.00 0.00 C ATOM 396 OE1 GLU A 27 2.037 -3.150 -6.546 1.00 0.00 O ATOM 397 OE2 GLU A 27 2.520 -1.052 -6.479 1.00 0.00 O ATOM 0 H GLU A 27 5.685 -2.946 -2.622 1.00 0.00 H new ATOM 0 HA GLU A 27 3.012 -2.829 -1.851 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.280 -1.646 -3.754 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.205 -3.134 -4.678 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.559 -2.900 -4.058 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.995 -1.204 -4.003 1.00 0.00 H new ATOM 404 N LYS A 28 3.516 -5.676 -3.370 1.00 0.00 N ATOM 405 CA LYS A 28 2.837 -6.993 -3.590 1.00 0.00 C ATOM 406 C LYS A 28 2.397 -7.540 -2.232 1.00 0.00 C ATOM 407 O LYS A 28 1.286 -8.006 -2.065 1.00 0.00 O ATOM 408 CB LYS A 28 3.893 -7.904 -4.222 1.00 0.00 C ATOM 409 CG LYS A 28 4.370 -7.305 -5.546 1.00 0.00 C ATOM 410 CD LYS A 28 5.787 -7.800 -5.846 1.00 0.00 C ATOM 411 CE LYS A 28 5.716 -9.049 -6.727 1.00 0.00 C ATOM 412 NZ LYS A 28 7.023 -9.091 -7.440 1.00 0.00 N ATOM 0 H LYS A 28 4.499 -5.641 -3.640 1.00 0.00 H new ATOM 0 HA LYS A 28 1.958 -6.917 -4.230 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.736 -8.024 -3.542 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.476 -8.897 -4.391 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.694 -7.592 -6.352 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.357 -6.216 -5.491 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.357 -7.019 -6.349 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.309 -8.027 -4.916 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.564 -9.947 -6.128 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.885 -8.990 -7.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.051 -9.922 -8.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.137 -8.227 -8.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.795 -9.154 -6.746 1.00 0.00 H new ATOM 426 N VAL A 29 3.261 -7.445 -1.255 1.00 0.00 N ATOM 427 CA VAL A 29 2.903 -7.912 0.118 1.00 0.00 C ATOM 428 C VAL A 29 1.840 -6.969 0.688 1.00 0.00 C ATOM 429 O VAL A 29 0.942 -7.387 1.392 1.00 0.00 O ATOM 430 CB VAL A 29 4.220 -7.835 0.920 1.00 0.00 C ATOM 431 CG1 VAL A 29 3.948 -7.855 2.433 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.101 -9.032 0.553 1.00 0.00 C ATOM 0 H VAL A 29 4.202 -7.063 -1.349 1.00 0.00 H new ATOM 0 HA VAL A 29 2.492 -8.921 0.146 1.00 0.00 H new ATOM 0 HB VAL A 29 4.723 -6.900 0.671 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.893 -7.800 2.973 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.326 -7.002 2.702 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.432 -8.778 2.698 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.033 -8.984 1.116 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.578 -9.957 0.796 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.320 -9.009 -0.514 1.00 0.00 H new ATOM 442 N LEU A 30 1.943 -5.697 0.396 1.00 0.00 N ATOM 443 CA LEU A 30 0.939 -4.735 0.928 1.00 0.00 C ATOM 444 C LEU A 30 -0.416 -5.060 0.308 1.00 0.00 C ATOM 445 O LEU A 30 -1.444 -4.932 0.939 1.00 0.00 O ATOM 446 CB LEU A 30 1.440 -3.343 0.508 1.00 0.00 C ATOM 447 CG LEU A 30 2.607 -2.831 1.403 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.063 -2.122 2.638 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.539 -3.955 1.871 1.00 0.00 C ATOM 0 H LEU A 30 2.675 -5.288 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 30 0.822 -4.783 2.011 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.772 -3.378 -0.530 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.613 -2.634 0.555 1.00 0.00 H new ATOM 0 HG LEU A 30 3.181 -2.144 0.781 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.893 -1.771 3.251 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.454 -1.272 2.331 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.452 -2.815 3.216 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.332 -3.536 2.491 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.970 -4.681 2.452 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.978 -4.448 1.004 1.00 0.00 H new ATOM 461 N LYS A 31 -0.413 -5.532 -0.916 1.00 0.00 N ATOM 462 CA LYS A 31 -1.696 -5.927 -1.574 1.00 0.00 C ATOM 463 C LYS A 31 -2.307 -7.069 -0.773 1.00 0.00 C ATOM 464 O LYS A 31 -3.486 -7.090 -0.479 1.00 0.00 O ATOM 465 CB LYS A 31 -1.299 -6.435 -2.960 1.00 0.00 C ATOM 466 CG LYS A 31 -2.474 -6.267 -3.932 1.00 0.00 C ATOM 467 CD LYS A 31 -3.530 -7.353 -3.673 1.00 0.00 C ATOM 468 CE LYS A 31 -2.899 -8.744 -3.828 1.00 0.00 C ATOM 469 NZ LYS A 31 -3.765 -9.465 -4.802 1.00 0.00 N ATOM 0 H LYS A 31 0.423 -5.660 -1.486 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.413 -5.108 -1.633 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.432 -5.884 -3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.009 -7.484 -2.903 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.919 -5.279 -3.810 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.118 -6.332 -4.960 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.941 -7.241 -2.670 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.359 -7.240 -4.372 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.874 -8.672 -4.192 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.862 -9.267 -2.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.392 -10.424 -4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.733 -9.526 -4.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.776 -8.949 -5.705 1.00 0.00 H new ATOM 483 N GLN A 32 -1.482 -8.015 -0.401 1.00 0.00 N ATOM 484 CA GLN A 32 -1.968 -9.172 0.410 1.00 0.00 C ATOM 485 C GLN A 32 -2.642 -8.653 1.685 1.00 0.00 C ATOM 486 O GLN A 32 -3.679 -9.138 2.095 1.00 0.00 O ATOM 487 CB GLN A 32 -0.720 -9.977 0.749 1.00 0.00 C ATOM 488 CG GLN A 32 -0.523 -11.080 -0.292 1.00 0.00 C ATOM 489 CD GLN A 32 0.797 -11.806 -0.023 1.00 0.00 C ATOM 490 OE1 GLN A 32 1.789 -11.549 -0.676 1.00 0.00 O ATOM 491 NE2 GLN A 32 0.852 -12.708 0.919 1.00 0.00 N ATOM 0 H GLN A 32 -0.487 -8.035 -0.626 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.700 -9.779 -0.122 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.152 -9.323 0.771 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.816 -10.414 1.743 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.353 -11.785 -0.252 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.517 -10.652 -1.294 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.020 -12.924 1.467 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.727 -13.197 1.107 1.00 0.00 H new ATOM 500 N TYR A 33 -2.070 -7.638 2.289 1.00 0.00 N ATOM 501 CA TYR A 33 -2.685 -7.044 3.515 1.00 0.00 C ATOM 502 C TYR A 33 -4.049 -6.454 3.137 1.00 0.00 C ATOM 503 O TYR A 33 -5.018 -6.575 3.861 1.00 0.00 O ATOM 504 CB TYR A 33 -1.712 -5.942 3.954 1.00 0.00 C ATOM 505 CG TYR A 33 -2.288 -5.198 5.127 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.195 -5.748 6.403 1.00 0.00 C ATOM 507 CD2 TYR A 33 -2.926 -3.968 4.933 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.737 -5.073 7.496 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.469 -3.288 6.027 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.375 -3.840 7.311 1.00 0.00 C ATOM 511 OH TYR A 33 -3.912 -3.171 8.392 1.00 0.00 O ATOM 0 H TYR A 33 -1.203 -7.196 1.984 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.845 -7.767 4.315 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.750 -6.378 4.224 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.529 -5.254 3.128 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.702 -6.698 6.546 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.999 -3.545 3.942 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.665 -5.501 8.485 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.961 -2.337 5.882 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.317 -2.331 8.089 1.00 0.00 H new ATOM 521 N ILE A 34 -4.116 -5.831 1.991 1.00 0.00 N ATOM 522 CA ILE A 34 -5.403 -5.235 1.521 1.00 0.00 C ATOM 523 C ILE A 34 -6.401 -6.359 1.218 1.00 0.00 C ATOM 524 O ILE A 34 -7.601 -6.185 1.328 1.00 0.00 O ATOM 525 CB ILE A 34 -5.038 -4.471 0.240 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.992 -3.378 0.573 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.301 -3.862 -0.394 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.649 -2.137 1.188 1.00 0.00 C ATOM 0 H ILE A 34 -3.329 -5.708 1.354 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.865 -4.581 2.260 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.602 -5.158 -0.485 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.253 -3.780 1.266 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.458 -3.096 -0.334 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.029 -3.323 -1.301 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.004 -4.658 -0.642 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.766 -3.173 0.311 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.884 -1.392 1.408 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.370 -1.720 0.484 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.161 -2.415 2.109 1.00 0.00 H new ATOM 540 N ASN A 35 -5.905 -7.512 0.837 1.00 0.00 N ATOM 541 CA ASN A 35 -6.808 -8.662 0.523 1.00 0.00 C ATOM 542 C ASN A 35 -7.650 -9.027 1.750 1.00 0.00 C ATOM 543 O ASN A 35 -8.751 -9.530 1.629 1.00 0.00 O ATOM 544 CB ASN A 35 -5.874 -9.817 0.154 1.00 0.00 C ATOM 545 CG ASN A 35 -6.689 -10.960 -0.452 1.00 0.00 C ATOM 546 OD1 ASN A 35 -7.461 -10.753 -1.367 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.550 -12.168 0.023 1.00 0.00 N ATOM 0 H ASN A 35 -4.909 -7.706 0.730 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.504 -8.428 -0.283 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -5.121 -9.477 -0.557 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.342 -10.165 1.039 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.089 -12.937 -0.374 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.902 -12.343 0.791 1.00 0.00 H new ATOM 554 N ASP A 36 -7.136 -8.776 2.928 1.00 0.00 N ATOM 555 CA ASP A 36 -7.899 -9.106 4.170 1.00 0.00 C ATOM 556 C ASP A 36 -8.963 -8.037 4.435 1.00 0.00 C ATOM 557 O ASP A 36 -10.073 -8.340 4.830 1.00 0.00 O ATOM 558 CB ASP A 36 -6.857 -9.113 5.290 1.00 0.00 C ATOM 559 CG ASP A 36 -6.007 -10.380 5.188 1.00 0.00 C ATOM 560 OD1 ASP A 36 -6.547 -11.452 5.405 1.00 0.00 O ATOM 561 OD2 ASP A 36 -4.829 -10.258 4.895 1.00 0.00 O ATOM 0 H ASP A 36 -6.219 -8.356 3.083 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.418 -10.061 4.093 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.223 -8.230 5.216 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.351 -9.071 6.261 1.00 0.00 H new ATOM 566 N ASN A 37 -8.629 -6.790 4.218 1.00 0.00 N ATOM 567 CA ASN A 37 -9.616 -5.693 4.454 1.00 0.00 C ATOM 568 C ASN A 37 -10.637 -5.649 3.314 1.00 0.00 C ATOM 569 O ASN A 37 -11.771 -5.249 3.501 1.00 0.00 O ATOM 570 CB ASN A 37 -8.788 -4.407 4.481 1.00 0.00 C ATOM 571 CG ASN A 37 -7.861 -4.422 5.697 1.00 0.00 C ATOM 572 OD1 ASN A 37 -7.407 -5.469 6.117 1.00 0.00 O ATOM 573 ND2 ASN A 37 -7.557 -3.298 6.285 1.00 0.00 N ATOM 0 H ASN A 37 -7.714 -6.484 3.887 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.175 -5.834 5.379 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.203 -4.319 3.566 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.446 -3.539 4.523 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.939 -3.298 7.096 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.937 -2.419 5.933 1.00 0.00 H new ATOM 580 N GLY A 38 -10.241 -6.059 2.136 1.00 0.00 N ATOM 581 CA GLY A 38 -11.180 -6.045 0.977 1.00 0.00 C ATOM 582 C GLY A 38 -11.228 -4.640 0.374 1.00 0.00 C ATOM 583 O GLY A 38 -12.244 -4.211 -0.139 1.00 0.00 O ATOM 0 H GLY A 38 -9.304 -6.404 1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.856 -6.764 0.225 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.176 -6.348 1.299 1.00 0.00 H new ATOM 587 N ILE A 39 -10.135 -3.923 0.434 1.00 0.00 N ATOM 588 CA ILE A 39 -10.107 -2.541 -0.135 1.00 0.00 C ATOM 589 C ILE A 39 -9.125 -2.476 -1.309 1.00 0.00 C ATOM 590 O ILE A 39 -8.053 -1.912 -1.201 1.00 0.00 O ATOM 591 CB ILE A 39 -9.638 -1.641 1.017 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.603 -1.765 2.210 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.588 -0.183 0.548 1.00 0.00 C ATOM 594 CD1 ILE A 39 -12.023 -1.353 1.796 1.00 0.00 C ATOM 0 H ILE A 39 -9.259 -4.235 0.853 1.00 0.00 H new ATOM 0 HA ILE A 39 -11.080 -2.231 -0.517 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.642 -1.956 1.329 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.608 -2.791 2.577 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.260 -1.135 3.031 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.255 0.452 1.369 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.892 -0.093 -0.286 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.582 0.130 0.227 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.693 -1.446 2.651 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.016 -0.319 1.452 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.370 -2.001 0.991 1.00 0.00 H new ATOM 606 N ASP A 40 -9.486 -3.049 -2.428 1.00 0.00 N ATOM 607 CA ASP A 40 -8.581 -3.024 -3.616 1.00 0.00 C ATOM 608 C ASP A 40 -9.270 -2.322 -4.789 1.00 0.00 C ATOM 609 O ASP A 40 -10.330 -2.729 -5.227 1.00 0.00 O ATOM 610 CB ASP A 40 -8.322 -4.494 -3.948 1.00 0.00 C ATOM 611 CG ASP A 40 -6.954 -4.633 -4.618 1.00 0.00 C ATOM 612 OD1 ASP A 40 -5.976 -4.224 -4.015 1.00 0.00 O ATOM 613 OD2 ASP A 40 -6.908 -5.147 -5.724 1.00 0.00 O ATOM 0 H ASP A 40 -10.372 -3.535 -2.571 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.656 -2.482 -3.420 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.356 -5.094 -3.039 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -9.102 -4.871 -4.609 1.00 0.00 H new ATOM 618 N GLY A 41 -8.677 -1.271 -5.296 1.00 0.00 N ATOM 619 CA GLY A 41 -9.296 -0.537 -6.439 1.00 0.00 C ATOM 620 C GLY A 41 -8.206 0.132 -7.279 1.00 0.00 C ATOM 621 O GLY A 41 -7.757 -0.411 -8.271 1.00 0.00 O ATOM 0 H GLY A 41 -7.790 -0.890 -4.967 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.872 -1.227 -7.057 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.992 0.214 -6.066 1.00 0.00 H new ATOM 625 N GLU A 42 -7.783 1.310 -6.892 1.00 0.00 N ATOM 626 CA GLU A 42 -6.726 2.024 -7.671 1.00 0.00 C ATOM 627 C GLU A 42 -5.625 2.538 -6.739 1.00 0.00 C ATOM 628 O GLU A 42 -5.871 3.344 -5.862 1.00 0.00 O ATOM 629 CB GLU A 42 -7.451 3.199 -8.338 1.00 0.00 C ATOM 630 CG GLU A 42 -7.647 2.907 -9.828 1.00 0.00 C ATOM 631 CD GLU A 42 -8.978 3.500 -10.296 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.015 4.692 -10.551 1.00 0.00 O ATOM 633 OE2 GLU A 42 -9.936 2.751 -10.390 1.00 0.00 O ATOM 0 H GLU A 42 -8.125 1.808 -6.070 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.244 1.371 -8.398 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.417 3.362 -7.860 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.874 4.115 -8.210 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.825 3.333 -10.404 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.635 1.831 -10.003 1.00 0.00 H new ATOM 640 N TRP A 43 -4.413 2.079 -6.931 1.00 0.00 N ATOM 641 CA TRP A 43 -3.289 2.542 -6.066 1.00 0.00 C ATOM 642 C TRP A 43 -2.516 3.652 -6.780 1.00 0.00 C ATOM 643 O TRP A 43 -2.651 3.843 -7.974 1.00 0.00 O ATOM 644 CB TRP A 43 -2.368 1.331 -5.884 1.00 0.00 C ATOM 645 CG TRP A 43 -2.996 0.267 -5.033 1.00 0.00 C ATOM 646 CD1 TRP A 43 -4.319 -0.017 -4.930 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.315 -0.673 -4.162 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.479 -1.087 -4.073 1.00 0.00 N ATOM 649 CE2 TRP A 43 -3.274 -1.518 -3.565 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.965 -0.868 -3.842 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.907 -2.526 -2.679 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.588 -1.880 -2.945 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.557 -2.707 -2.365 1.00 0.00 C ATOM 0 H TRP A 43 -4.155 1.403 -7.650 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.652 2.927 -5.113 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.120 0.914 -6.860 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.432 1.653 -5.428 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -5.116 0.508 -5.436 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.380 -1.507 -3.844 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.211 -0.237 -4.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.659 -3.163 -2.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.455 -2.021 -2.701 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.262 -3.484 -1.676 1.00 0.00 H new ATOM 664 N THR A 44 -1.688 4.364 -6.062 1.00 0.00 N ATOM 665 CA THR A 44 -0.874 5.445 -6.694 1.00 0.00 C ATOM 666 C THR A 44 0.437 5.606 -5.926 1.00 0.00 C ATOM 667 O THR A 44 0.448 5.690 -4.712 1.00 0.00 O ATOM 668 CB THR A 44 -1.712 6.722 -6.602 1.00 0.00 C ATOM 669 OG1 THR A 44 -1.976 7.021 -5.240 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.032 6.533 -7.353 1.00 0.00 C ATOM 0 H THR A 44 -1.540 4.243 -5.060 1.00 0.00 H new ATOM 0 HA THR A 44 -0.627 5.218 -7.731 1.00 0.00 H new ATOM 0 HB THR A 44 -1.160 7.546 -7.053 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.342 6.538 -4.670 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.624 7.446 -7.284 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.826 6.313 -8.400 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.587 5.706 -6.910 1.00 0.00 H new ATOM 678 N TYR A 45 1.538 5.642 -6.625 1.00 0.00 N ATOM 679 CA TYR A 45 2.858 5.788 -5.945 1.00 0.00 C ATOM 680 C TYR A 45 3.206 7.275 -5.790 1.00 0.00 C ATOM 681 O TYR A 45 2.654 8.122 -6.468 1.00 0.00 O ATOM 682 CB TYR A 45 3.857 5.090 -6.875 1.00 0.00 C ATOM 683 CG TYR A 45 5.254 5.196 -6.307 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.534 4.688 -5.033 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.268 5.806 -7.055 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.827 4.789 -4.508 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.562 5.908 -6.530 1.00 0.00 C ATOM 688 CZ TYR A 45 7.841 5.399 -5.256 1.00 0.00 C ATOM 689 OH TYR A 45 9.117 5.498 -4.738 1.00 0.00 O ATOM 0 H TYR A 45 1.581 5.576 -7.642 1.00 0.00 H new ATOM 0 HA TYR A 45 2.865 5.356 -4.944 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.583 4.042 -6.995 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.823 5.544 -7.865 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.752 4.218 -4.455 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.052 6.198 -8.038 1.00 0.00 H new ATOM 0 HE1 TYR A 45 7.043 4.396 -3.525 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.344 6.379 -7.107 1.00 0.00 H new ATOM 0 HH TYR A 45 9.699 5.947 -5.386 1.00 0.00 H new ATOM 699 N ASP A 46 4.124 7.594 -4.911 1.00 0.00 N ATOM 700 CA ASP A 46 4.519 9.025 -4.719 1.00 0.00 C ATOM 701 C ASP A 46 6.039 9.133 -4.588 1.00 0.00 C ATOM 702 O ASP A 46 6.650 8.447 -3.790 1.00 0.00 O ATOM 703 CB ASP A 46 3.843 9.483 -3.419 1.00 0.00 C ATOM 704 CG ASP A 46 2.334 9.229 -3.492 1.00 0.00 C ATOM 705 OD1 ASP A 46 1.717 9.707 -4.430 1.00 0.00 O ATOM 706 OD2 ASP A 46 1.822 8.561 -2.608 1.00 0.00 O ATOM 0 H ASP A 46 4.617 6.926 -4.318 1.00 0.00 H new ATOM 0 HA ASP A 46 4.215 9.642 -5.564 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.269 8.948 -2.570 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.034 10.544 -3.255 1.00 0.00 H new ATOM 711 N ASP A 47 6.650 9.994 -5.361 1.00 0.00 N ATOM 712 CA ASP A 47 8.135 10.157 -5.282 1.00 0.00 C ATOM 713 C ASP A 47 8.534 10.907 -3.999 1.00 0.00 C ATOM 714 O ASP A 47 9.705 11.036 -3.695 1.00 0.00 O ATOM 715 CB ASP A 47 8.514 10.972 -6.520 1.00 0.00 C ATOM 716 CG ASP A 47 10.035 11.125 -6.585 1.00 0.00 C ATOM 717 OD1 ASP A 47 10.711 10.112 -6.648 1.00 0.00 O ATOM 718 OD2 ASP A 47 10.498 12.254 -6.572 1.00 0.00 O ATOM 0 H ASP A 47 6.185 10.592 -6.044 1.00 0.00 H new ATOM 0 HA ASP A 47 8.647 9.195 -5.252 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.149 10.477 -7.420 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.041 11.953 -6.481 1.00 0.00 H new ATOM 723 N ALA A 48 7.576 11.400 -3.244 1.00 0.00 N ATOM 724 CA ALA A 48 7.907 12.138 -1.983 1.00 0.00 C ATOM 725 C ALA A 48 8.747 11.256 -1.051 1.00 0.00 C ATOM 726 O ALA A 48 9.933 11.469 -0.880 1.00 0.00 O ATOM 727 CB ALA A 48 6.552 12.451 -1.341 1.00 0.00 C ATOM 0 H ALA A 48 6.580 11.322 -3.449 1.00 0.00 H new ATOM 0 HA ALA A 48 8.489 13.039 -2.176 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.708 12.993 -0.408 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.960 13.062 -2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.023 11.520 -1.136 1.00 0.00 H new ATOM 733 N THR A 49 8.135 10.267 -0.454 1.00 0.00 N ATOM 734 CA THR A 49 8.878 9.357 0.467 1.00 0.00 C ATOM 735 C THR A 49 8.563 7.901 0.113 1.00 0.00 C ATOM 736 O THR A 49 8.430 7.056 0.977 1.00 0.00 O ATOM 737 CB THR A 49 8.357 9.699 1.868 1.00 0.00 C ATOM 738 OG1 THR A 49 9.012 8.880 2.827 1.00 0.00 O ATOM 739 CG2 THR A 49 6.845 9.455 1.933 1.00 0.00 C ATOM 0 H THR A 49 7.145 10.049 -0.566 1.00 0.00 H new ATOM 0 HA THR A 49 9.959 9.480 0.399 1.00 0.00 H new ATOM 0 HB THR A 49 8.560 10.748 2.083 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.907 7.938 2.579 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.480 9.699 2.930 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.343 10.084 1.198 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.636 8.407 1.717 1.00 0.00 H new ATOM 747 N LYS A 50 8.425 7.613 -1.157 1.00 0.00 N ATOM 748 CA LYS A 50 8.098 6.220 -1.601 1.00 0.00 C ATOM 749 C LYS A 50 6.813 5.731 -0.923 1.00 0.00 C ATOM 750 O LYS A 50 6.777 4.668 -0.333 1.00 0.00 O ATOM 751 CB LYS A 50 9.294 5.352 -1.195 1.00 0.00 C ATOM 752 CG LYS A 50 10.561 5.872 -1.879 1.00 0.00 C ATOM 753 CD LYS A 50 11.794 5.231 -1.234 1.00 0.00 C ATOM 754 CE LYS A 50 12.829 4.906 -2.315 1.00 0.00 C ATOM 755 NZ LYS A 50 13.916 4.180 -1.600 1.00 0.00 N ATOM 0 H LYS A 50 8.526 8.289 -1.914 1.00 0.00 H new ATOM 0 HA LYS A 50 7.926 6.172 -2.676 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.419 5.371 -0.112 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.116 4.314 -1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.533 5.640 -2.944 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.615 6.957 -1.791 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.224 5.908 -0.496 1.00 0.00 H new ATOM 0 HD3 LYS A 50 11.509 4.322 -0.704 1.00 0.00 H new ATOM 0 HE2 LYS A 50 12.396 4.291 -3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 50 13.205 5.813 -2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 14.623 3.849 -2.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 14.370 4.820 -0.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 13.515 3.364 -1.096 1.00 0.00 H new ATOM 769 N THR A 51 5.760 6.504 -1.011 1.00 0.00 N ATOM 770 CA THR A 51 4.467 6.098 -0.381 1.00 0.00 C ATOM 771 C THR A 51 3.593 5.383 -1.416 1.00 0.00 C ATOM 772 O THR A 51 4.044 5.053 -2.497 1.00 0.00 O ATOM 773 CB THR A 51 3.792 7.404 0.072 1.00 0.00 C ATOM 774 OG1 THR A 51 4.778 8.380 0.385 1.00 0.00 O ATOM 775 CG2 THR A 51 2.929 7.144 1.312 1.00 0.00 C ATOM 0 H THR A 51 5.740 7.402 -1.494 1.00 0.00 H new ATOM 0 HA THR A 51 4.617 5.416 0.456 1.00 0.00 H new ATOM 0 HB THR A 51 3.163 7.771 -0.739 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.339 9.208 0.671 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.455 8.074 1.627 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.162 6.408 1.073 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.556 6.766 2.119 1.00 0.00 H new ATOM 783 N TRP A 52 2.348 5.146 -1.092 1.00 0.00 N ATOM 784 CA TRP A 52 1.438 4.456 -2.051 1.00 0.00 C ATOM 785 C TRP A 52 -0.020 4.805 -1.743 1.00 0.00 C ATOM 786 O TRP A 52 -0.303 5.665 -0.931 1.00 0.00 O ATOM 787 CB TRP A 52 1.665 2.968 -1.816 1.00 0.00 C ATOM 788 CG TRP A 52 2.897 2.515 -2.522 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.113 2.360 -1.957 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.039 2.139 -3.913 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.001 1.925 -2.927 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.381 1.773 -4.153 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.133 2.090 -4.977 1.00 0.00 C ATOM 794 CZ2 TRP A 52 4.811 1.369 -5.418 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.555 1.683 -6.253 1.00 0.00 C ATOM 796 CH2 TRP A 52 3.894 1.324 -6.473 1.00 0.00 C ATOM 0 H TRP A 52 1.922 5.402 -0.201 1.00 0.00 H new ATOM 0 HA TRP A 52 1.638 4.751 -3.081 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.757 2.771 -0.748 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.805 2.401 -2.172 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.354 2.545 -0.920 1.00 0.00 H new ATOM 0 HE1 TRP A 52 5.990 1.740 -2.758 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.102 2.367 -4.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.843 1.094 -5.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.847 1.646 -7.068 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.216 1.013 -7.456 1.00 0.00 H new ATOM 807 N THR A 53 -0.947 4.132 -2.382 1.00 0.00 N ATOM 808 CA THR A 53 -2.393 4.407 -2.125 1.00 0.00 C ATOM 809 C THR A 53 -3.245 3.203 -2.543 1.00 0.00 C ATOM 810 O THR A 53 -2.759 2.266 -3.147 1.00 0.00 O ATOM 811 CB THR A 53 -2.734 5.631 -2.980 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.740 6.630 -2.802 1.00 0.00 O ATOM 813 CG2 THR A 53 -4.095 6.188 -2.560 1.00 0.00 C ATOM 0 H THR A 53 -0.762 3.403 -3.071 1.00 0.00 H new ATOM 0 HA THR A 53 -2.592 4.586 -1.069 1.00 0.00 H new ATOM 0 HB THR A 53 -2.770 5.337 -4.029 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.900 7.366 -3.429 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.336 7.059 -3.170 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.860 5.424 -2.701 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.061 6.478 -1.510 1.00 0.00 H new ATOM 821 N VAL A 54 -4.512 3.222 -2.211 1.00 0.00 N ATOM 822 CA VAL A 54 -5.415 2.078 -2.568 1.00 0.00 C ATOM 823 C VAL A 54 -6.871 2.452 -2.249 1.00 0.00 C ATOM 824 O VAL A 54 -7.369 2.187 -1.171 1.00 0.00 O ATOM 825 CB VAL A 54 -4.929 0.883 -1.711 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.771 1.308 -0.253 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.929 -0.279 -1.779 1.00 0.00 C ATOM 0 H VAL A 54 -4.964 3.984 -1.705 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.381 1.829 -3.629 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.968 0.557 -2.109 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.429 0.459 0.339 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.041 2.114 -0.186 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.730 1.655 0.131 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.567 -1.107 -1.170 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.897 0.052 -1.403 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -6.034 -0.608 -2.813 1.00 0.00 H new ATOM 837 N THR A 55 -7.550 3.064 -3.186 1.00 0.00 N ATOM 838 CA THR A 55 -8.972 3.460 -2.955 1.00 0.00 C ATOM 839 C THR A 55 -9.916 2.346 -3.415 1.00 0.00 C ATOM 840 O THR A 55 -9.765 1.802 -4.492 1.00 0.00 O ATOM 841 CB THR A 55 -9.172 4.715 -3.806 1.00 0.00 C ATOM 842 OG1 THR A 55 -8.058 5.581 -3.638 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.449 5.432 -3.367 1.00 0.00 C ATOM 0 H THR A 55 -7.179 3.307 -4.104 1.00 0.00 H new ATOM 0 HA THR A 55 -9.185 3.639 -1.901 1.00 0.00 H new ATOM 0 HB THR A 55 -9.259 4.434 -4.855 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.183 6.385 -4.184 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.591 6.326 -3.974 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.303 4.767 -3.496 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.365 5.715 -2.318 1.00 0.00 H new ATOM 851 N GLU A 56 -10.888 2.006 -2.605 1.00 0.00 N ATOM 852 CA GLU A 56 -11.848 0.926 -2.992 1.00 0.00 C ATOM 853 C GLU A 56 -12.665 1.359 -4.212 1.00 0.00 C ATOM 854 O GLU A 56 -13.039 2.519 -4.268 1.00 0.00 O ATOM 855 CB GLU A 56 -12.760 0.737 -1.776 1.00 0.00 C ATOM 856 CG GLU A 56 -13.519 -0.589 -1.900 1.00 0.00 C ATOM 857 CD GLU A 56 -14.935 -0.328 -2.422 1.00 0.00 C ATOM 858 OE1 GLU A 56 -15.098 0.596 -3.202 1.00 0.00 O ATOM 859 OE2 GLU A 56 -15.832 -1.057 -2.032 1.00 0.00 O ATOM 860 OXT GLU A 56 -12.902 0.523 -5.069 1.00 0.00 O ATOM 0 H GLU A 56 -11.058 2.429 -1.693 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.337 0.001 -3.260 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.168 0.744 -0.861 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.465 1.565 -1.706 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.990 -1.260 -2.577 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.564 -1.085 -0.930 1.00 0.00 H new TER 867 GLU A 56