USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 275 hydrogens (2 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 32 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 36 TYR OH : rot -118:sc= 0.719 USER MOD Set 2.1: A 1 TYR OH : rot 59:sc= 0.00932 USER MOD Set 2.2: A 7 ASN : amide:sc= -0.169 X(o=-0.16,f=-0.18) USER MOD Single : A 1 TYR N :NH3+ 147:sc= 0.184 (180deg=-0.316) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.203 X(o=-0.2,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.119 K(o=-0.12,f=-1.2!) USER MOD Single : A 34 GLN : amide:sc= -0.293 X(o=-0.29,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -19.207 26.783 -3.846 1.00 0.00 N ATOM 2 CA TYR A 1 -19.161 26.673 -5.327 1.00 0.00 C ATOM 3 C TYR A 1 -18.980 28.066 -5.936 1.00 0.00 C ATOM 4 O TYR A 1 -19.975 28.710 -6.263 1.00 0.00 O ATOM 5 CB TYR A 1 -20.411 25.969 -5.867 1.00 0.00 C ATOM 6 CG TYR A 1 -20.476 24.492 -5.529 1.00 0.00 C ATOM 7 CD1 TYR A 1 -19.904 23.549 -6.411 1.00 0.00 C ATOM 8 CD2 TYR A 1 -21.110 24.056 -4.344 1.00 0.00 C ATOM 9 CE1 TYR A 1 -19.981 22.173 -6.123 1.00 0.00 C ATOM 10 CE2 TYR A 1 -21.185 22.680 -4.057 1.00 0.00 C ATOM 11 CZ TYR A 1 -20.636 21.736 -4.951 1.00 0.00 C ATOM 12 OH TYR A 1 -20.773 20.409 -4.692 1.00 0.00 O ATOM 0 H1 TYR A 1 -19.842 26.054 -3.463 1.00 0.00 H new ATOM 0 H2 TYR A 1 -18.252 26.648 -3.458 1.00 0.00 H new ATOM 0 H3 TYR A 1 -19.560 27.724 -3.579 1.00 0.00 H new ATOM 0 HA TYR A 1 -18.308 26.059 -5.616 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -21.296 26.463 -5.467 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -20.443 26.086 -6.950 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -19.406 23.884 -7.309 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -21.536 24.776 -3.661 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -19.540 21.453 -6.797 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -21.665 22.345 -3.149 1.00 0.00 H new ATOM 0 HH TYR A 1 -19.887 19.992 -4.643 1.00 0.00 H new ATOM 24 N PRO A 2 -17.739 28.574 -6.025 1.00 0.00 N ATOM 25 CA PRO A 2 -17.426 29.842 -6.671 1.00 0.00 C ATOM 26 C PRO A 2 -17.446 29.702 -8.198 1.00 0.00 C ATOM 27 O PRO A 2 -18.245 30.358 -8.867 1.00 0.00 O ATOM 28 CB PRO A 2 -16.053 30.259 -6.137 1.00 0.00 C ATOM 29 CG PRO A 2 -15.398 28.969 -5.635 1.00 0.00 C ATOM 30 CD PRO A 2 -16.532 27.950 -5.498 1.00 0.00 C ATOM 0 HA PRO A 2 -18.169 30.607 -6.445 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -15.453 30.725 -6.919 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -16.150 30.988 -5.333 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -14.640 28.618 -6.335 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -14.900 29.130 -4.679 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -16.299 27.039 -6.048 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -16.670 27.666 -4.455 1.00 0.00 H new ATOM 38 N SER A 3 -16.577 28.847 -8.755 1.00 0.00 N ATOM 39 CA SER A 3 -16.511 28.589 -10.198 1.00 0.00 C ATOM 40 C SER A 3 -15.761 27.296 -10.507 1.00 0.00 C ATOM 41 O SER A 3 -16.307 26.413 -11.168 1.00 0.00 O ATOM 42 CB SER A 3 -15.835 29.766 -10.920 1.00 0.00 C ATOM 43 OG SER A 3 -16.052 29.681 -12.313 1.00 0.00 O ATOM 0 H SER A 3 -15.897 28.313 -8.213 1.00 0.00 H new ATOM 0 HA SER A 3 -17.534 28.480 -10.558 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.230 30.708 -10.541 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.765 29.762 -10.712 1.00 0.00 H new ATOM 0 HG SER A 3 -15.617 30.438 -12.759 1.00 0.00 H new ATOM 49 N LYS A 4 -14.515 27.189 -10.017 1.00 0.00 N ATOM 50 CA LYS A 4 -13.684 25.993 -10.157 1.00 0.00 C ATOM 51 C LYS A 4 -14.304 24.791 -9.416 1.00 0.00 C ATOM 52 O LYS A 4 -15.085 24.978 -8.482 1.00 0.00 O ATOM 53 CB LYS A 4 -12.242 26.308 -9.697 1.00 0.00 C ATOM 54 CG LYS A 4 -11.437 26.854 -10.895 1.00 0.00 C ATOM 55 CD LYS A 4 -10.143 27.606 -10.528 1.00 0.00 C ATOM 56 CE LYS A 4 -8.883 26.738 -10.648 1.00 0.00 C ATOM 57 NZ LYS A 4 -8.642 25.922 -9.437 1.00 0.00 N ATOM 0 H LYS A 4 -14.055 27.943 -9.507 1.00 0.00 H new ATOM 0 HA LYS A 4 -13.639 25.703 -11.207 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -12.257 27.040 -8.889 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.768 25.409 -9.304 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.181 26.021 -11.550 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -12.078 27.524 -11.468 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.040 28.476 -11.177 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.224 27.978 -9.507 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.979 26.081 -11.512 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.020 27.379 -10.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.781 25.354 -9.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.523 26.548 -8.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.453 25.290 -9.277 1.00 0.00 H new ATOM 71 N PRO A 5 -13.967 23.553 -9.824 1.00 0.00 N ATOM 72 CA PRO A 5 -14.430 22.343 -9.155 1.00 0.00 C ATOM 73 C PRO A 5 -13.664 22.121 -7.841 1.00 0.00 C ATOM 74 O PRO A 5 -12.715 21.341 -7.777 1.00 0.00 O ATOM 75 CB PRO A 5 -14.265 21.222 -10.190 1.00 0.00 C ATOM 76 CG PRO A 5 -13.182 21.715 -11.152 1.00 0.00 C ATOM 77 CD PRO A 5 -13.128 23.230 -10.969 1.00 0.00 C ATOM 0 HA PRO A 5 -15.472 22.394 -8.841 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -13.971 20.287 -9.713 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -15.201 21.031 -10.716 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.219 21.258 -10.925 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.424 21.453 -12.182 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -12.103 23.561 -10.801 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -13.485 23.739 -11.864 1.00 0.00 H new ATOM 85 N ASP A 6 -14.092 22.822 -6.790 1.00 0.00 N ATOM 86 CA ASP A 6 -13.598 22.665 -5.419 1.00 0.00 C ATOM 87 C ASP A 6 -14.689 22.078 -4.518 1.00 0.00 C ATOM 88 O ASP A 6 -15.852 22.472 -4.599 1.00 0.00 O ATOM 89 CB ASP A 6 -13.047 23.995 -4.877 1.00 0.00 C ATOM 90 CG ASP A 6 -14.088 25.106 -4.686 1.00 0.00 C ATOM 91 OD1 ASP A 6 -14.654 25.220 -3.573 1.00 0.00 O ATOM 92 OD2 ASP A 6 -14.263 25.889 -5.651 1.00 0.00 O ATOM 0 H ASP A 6 -14.815 23.537 -6.871 1.00 0.00 H new ATOM 0 HA ASP A 6 -12.768 21.958 -5.425 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -12.562 23.805 -3.919 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -12.276 24.355 -5.559 1.00 0.00 H new ATOM 97 N ASN A 7 -14.307 21.121 -3.666 1.00 0.00 N ATOM 98 CA ASN A 7 -15.189 20.500 -2.683 1.00 0.00 C ATOM 99 C ASN A 7 -14.394 20.222 -1.392 1.00 0.00 C ATOM 100 O ASN A 7 -13.168 20.083 -1.453 1.00 0.00 O ATOM 101 CB ASN A 7 -15.780 19.190 -3.251 1.00 0.00 C ATOM 102 CG ASN A 7 -16.449 19.341 -4.608 1.00 0.00 C ATOM 103 OD1 ASN A 7 -17.545 19.865 -4.755 1.00 0.00 O ATOM 104 ND2 ASN A 7 -15.829 18.827 -5.651 1.00 0.00 N ATOM 0 H ASN A 7 -13.356 20.752 -3.643 1.00 0.00 H new ATOM 0 HA ASN A 7 -16.015 21.174 -2.455 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -14.983 18.451 -3.332 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -16.508 18.796 -2.542 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -16.263 18.868 -6.573 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -14.915 18.389 -5.536 1.00 0.00 H new ATOM 111 N PRO A 8 -15.057 20.113 -0.221 1.00 0.00 N ATOM 112 CA PRO A 8 -14.419 19.687 1.000 1.00 0.00 C ATOM 113 C PRO A 8 -14.111 18.182 0.972 1.00 0.00 C ATOM 114 O PRO A 8 -14.880 17.387 0.456 1.00 0.00 O ATOM 115 CB PRO A 8 -15.391 20.056 2.128 1.00 0.00 C ATOM 116 CG PRO A 8 -16.761 20.168 1.464 1.00 0.00 C ATOM 117 CD PRO A 8 -16.489 20.299 -0.035 1.00 0.00 C ATOM 0 HA PRO A 8 -13.455 20.175 1.143 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -15.394 19.295 2.908 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -15.106 20.996 2.600 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -17.371 19.290 1.675 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -17.308 21.033 1.839 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -17.052 19.553 -0.597 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -16.802 21.277 -0.401 1.00 0.00 H new ATOM 125 N GLY A 9 -12.986 17.800 1.588 1.00 0.00 N ATOM 126 CA GLY A 9 -12.532 16.417 1.678 1.00 0.00 C ATOM 127 C GLY A 9 -11.363 16.318 2.653 1.00 0.00 C ATOM 128 O GLY A 9 -11.570 15.901 3.786 1.00 0.00 O ATOM 0 H GLY A 9 -12.357 18.460 2.045 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.350 15.777 2.010 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.228 16.060 0.694 1.00 0.00 H new ATOM 132 N GLU A 10 -10.183 16.797 2.230 1.00 0.00 N ATOM 133 CA GLU A 10 -8.910 16.716 2.971 1.00 0.00 C ATOM 134 C GLU A 10 -8.497 15.269 3.289 1.00 0.00 C ATOM 135 O GLU A 10 -8.885 14.679 4.299 1.00 0.00 O ATOM 136 CB GLU A 10 -8.893 17.617 4.223 1.00 0.00 C ATOM 137 CG GLU A 10 -8.404 19.039 3.912 1.00 0.00 C ATOM 138 CD GLU A 10 -8.385 19.940 5.164 1.00 0.00 C ATOM 139 OE1 GLU A 10 -9.486 20.417 5.525 1.00 0.00 O ATOM 140 OE2 GLU A 10 -7.272 20.188 5.708 1.00 0.00 O ATOM 0 H GLU A 10 -10.083 17.268 1.331 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.149 17.110 2.298 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.896 17.665 4.647 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.248 17.171 4.980 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.402 18.991 3.487 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.050 19.485 3.156 1.00 0.00 H new ATOM 147 N ASP A 11 -7.631 14.727 2.432 1.00 0.00 N ATOM 148 CA ASP A 11 -7.086 13.379 2.557 1.00 0.00 C ATOM 149 C ASP A 11 -5.566 13.465 2.535 1.00 0.00 C ATOM 150 O ASP A 11 -4.945 13.193 3.554 1.00 0.00 O ATOM 151 CB ASP A 11 -7.628 12.457 1.456 1.00 0.00 C ATOM 152 CG ASP A 11 -9.148 12.307 1.523 1.00 0.00 C ATOM 153 OD1 ASP A 11 -9.616 11.510 2.364 1.00 0.00 O ATOM 154 OD2 ASP A 11 -9.814 12.988 0.706 1.00 0.00 O ATOM 0 H ASP A 11 -7.282 15.226 1.614 1.00 0.00 H new ATOM 0 HA ASP A 11 -7.401 12.940 3.504 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.347 12.855 0.481 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -7.164 11.475 1.546 1.00 0.00 H new ATOM 159 N ALA A 12 -4.994 13.919 1.411 1.00 0.00 N ATOM 160 CA ALA A 12 -3.563 13.918 1.090 1.00 0.00 C ATOM 161 C ALA A 12 -3.001 12.486 0.901 1.00 0.00 C ATOM 162 O ALA A 12 -3.556 11.506 1.411 1.00 0.00 O ATOM 163 CB ALA A 12 -2.788 14.781 2.097 1.00 0.00 C ATOM 0 H ALA A 12 -5.553 14.320 0.658 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.422 14.386 0.116 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.728 14.770 1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.159 15.805 2.060 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.927 14.381 3.101 1.00 0.00 H new ATOM 169 N PRO A 13 -1.903 12.316 0.141 1.00 0.00 N ATOM 170 CA PRO A 13 -1.267 11.016 0.005 1.00 0.00 C ATOM 171 C PRO A 13 -0.526 10.662 1.300 1.00 0.00 C ATOM 172 O PRO A 13 0.087 11.527 1.919 1.00 0.00 O ATOM 173 CB PRO A 13 -0.325 11.130 -1.194 1.00 0.00 C ATOM 174 CG PRO A 13 -0.065 12.628 -1.369 1.00 0.00 C ATOM 175 CD PRO A 13 -1.166 13.342 -0.584 1.00 0.00 C ATOM 0 HA PRO A 13 -1.986 10.214 -0.162 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.604 10.589 -1.016 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.776 10.703 -2.090 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.921 12.899 -0.992 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.092 12.908 -2.422 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.738 14.070 0.105 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.827 13.889 -1.256 1.00 0.00 H new ATOM 183 N ALA A 14 -0.562 9.372 1.666 1.00 0.00 N ATOM 184 CA ALA A 14 0.077 8.782 2.857 1.00 0.00 C ATOM 185 C ALA A 14 -0.745 8.940 4.151 1.00 0.00 C ATOM 186 O ALA A 14 -0.226 8.687 5.237 1.00 0.00 O ATOM 187 CB ALA A 14 1.543 9.234 2.985 1.00 0.00 C ATOM 0 H ALA A 14 -1.062 8.675 1.113 1.00 0.00 H new ATOM 0 HA ALA A 14 0.096 7.703 2.701 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.987 8.783 3.872 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.099 8.920 2.102 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.583 10.320 3.072 1.00 0.00 H new ATOM 193 N GLU A 15 -2.039 9.274 4.030 1.00 0.00 N ATOM 194 CA GLU A 15 -2.932 9.592 5.157 1.00 0.00 C ATOM 195 C GLU A 15 -4.078 8.580 5.353 1.00 0.00 C ATOM 196 O GLU A 15 -4.836 8.688 6.311 1.00 0.00 O ATOM 197 CB GLU A 15 -3.478 11.017 4.943 1.00 0.00 C ATOM 198 CG GLU A 15 -3.126 11.990 6.085 1.00 0.00 C ATOM 199 CD GLU A 15 -1.625 12.302 6.134 1.00 0.00 C ATOM 200 OE1 GLU A 15 -1.183 13.219 5.403 1.00 0.00 O ATOM 201 OE2 GLU A 15 -0.939 11.624 6.932 1.00 0.00 O ATOM 0 H GLU A 15 -2.505 9.332 3.125 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.350 9.530 6.077 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.084 11.411 4.006 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.562 10.970 4.838 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.685 12.917 5.956 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.438 11.560 7.037 1.00 0.00 H new ATOM 208 N ASP A 16 -4.164 7.589 4.463 1.00 0.00 N ATOM 209 CA ASP A 16 -5.165 6.509 4.419 1.00 0.00 C ATOM 210 C ASP A 16 -4.741 5.399 3.442 1.00 0.00 C ATOM 211 O ASP A 16 -4.856 4.212 3.744 1.00 0.00 O ATOM 212 CB ASP A 16 -6.538 7.076 4.012 1.00 0.00 C ATOM 213 CG ASP A 16 -7.482 7.226 5.219 1.00 0.00 C ATOM 214 OD1 ASP A 16 -7.726 6.188 5.874 1.00 0.00 O ATOM 215 OD2 ASP A 16 -7.961 8.355 5.474 1.00 0.00 O ATOM 0 H ASP A 16 -3.492 7.510 3.700 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.238 6.074 5.416 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.402 8.047 3.535 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.997 6.419 3.273 1.00 0.00 H new ATOM 220 N LEU A 17 -4.189 5.772 2.274 1.00 0.00 N ATOM 221 CA LEU A 17 -3.699 4.823 1.264 1.00 0.00 C ATOM 222 C LEU A 17 -2.681 3.834 1.849 1.00 0.00 C ATOM 223 O LEU A 17 -2.714 2.654 1.499 1.00 0.00 O ATOM 224 CB LEU A 17 -3.116 5.606 0.075 1.00 0.00 C ATOM 225 CG LEU A 17 -2.630 4.782 -1.144 1.00 0.00 C ATOM 226 CD1 LEU A 17 -1.320 4.005 -0.892 1.00 0.00 C ATOM 227 CD2 LEU A 17 -3.729 3.870 -1.707 1.00 0.00 C ATOM 0 H LEU A 17 -4.070 6.749 2.004 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.537 4.220 0.915 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.874 6.308 -0.272 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.276 6.198 0.439 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.393 5.523 -1.908 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.045 3.453 -1.791 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.524 4.706 -0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.464 3.306 -0.068 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.339 3.314 -2.560 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.053 3.171 -0.935 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.577 4.476 -2.026 1.00 0.00 H new ATOM 239 N ALA A 18 -1.840 4.294 2.789 1.00 0.00 N ATOM 240 CA ALA A 18 -0.866 3.529 3.578 1.00 0.00 C ATOM 241 C ALA A 18 -1.517 2.501 4.539 1.00 0.00 C ATOM 242 O ALA A 18 -1.018 2.227 5.634 1.00 0.00 O ATOM 243 CB ALA A 18 0.078 4.524 4.287 1.00 0.00 C ATOM 0 H ALA A 18 -1.823 5.284 3.034 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.279 2.904 2.904 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.809 3.973 4.879 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.595 5.129 3.542 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.503 5.174 4.942 1.00 0.00 H new ATOM 249 N GLN A 19 -2.648 1.939 4.128 1.00 0.00 N ATOM 250 CA GLN A 19 -3.447 0.955 4.825 1.00 0.00 C ATOM 251 C GLN A 19 -4.279 0.119 3.855 1.00 0.00 C ATOM 252 O GLN A 19 -4.374 -1.081 4.059 1.00 0.00 O ATOM 253 CB GLN A 19 -4.355 1.667 5.831 1.00 0.00 C ATOM 254 CG GLN A 19 -4.681 0.743 7.015 1.00 0.00 C ATOM 255 CD GLN A 19 -4.804 1.502 8.334 1.00 0.00 C ATOM 256 OE1 GLN A 19 -5.419 2.550 8.454 1.00 0.00 O ATOM 257 NE2 GLN A 19 -4.193 0.994 9.393 1.00 0.00 N ATOM 0 H GLN A 19 -3.057 2.184 3.226 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.779 0.273 5.350 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.867 2.572 6.193 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.278 1.977 5.340 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.614 0.217 6.814 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.902 -0.013 7.106 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.674 0.119 9.312 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.241 1.477 10.290 1.00 0.00 H new ATOM 266 N TYR A 20 -4.804 0.708 2.777 1.00 0.00 N ATOM 267 CA TYR A 20 -5.583 0.001 1.758 1.00 0.00 C ATOM 268 C TYR A 20 -4.791 -1.166 1.163 1.00 0.00 C ATOM 269 O TYR A 20 -5.214 -2.319 1.231 1.00 0.00 O ATOM 270 CB TYR A 20 -6.008 0.993 0.661 1.00 0.00 C ATOM 271 CG TYR A 20 -6.867 0.391 -0.444 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.042 -0.318 -0.119 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.491 0.537 -1.793 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.828 -0.891 -1.125 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.281 -0.025 -2.809 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.447 -0.748 -2.476 1.00 0.00 C ATOM 277 OH TYR A 20 -9.183 -1.333 -3.451 1.00 0.00 O ATOM 0 H TYR A 20 -4.698 1.704 2.585 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.473 -0.419 2.225 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.558 1.812 1.124 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.113 1.423 0.213 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.338 -0.420 0.915 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.594 1.082 -2.047 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.722 -1.440 -0.869 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.997 0.096 -3.844 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.785 -1.136 -4.324 1.00 0.00 H new ATOM 287 N ALA A 21 -3.589 -0.865 0.656 1.00 0.00 N ATOM 288 CA ALA A 21 -2.679 -1.876 0.127 1.00 0.00 C ATOM 289 C ALA A 21 -2.265 -2.912 1.186 1.00 0.00 C ATOM 290 O ALA A 21 -2.017 -4.060 0.827 1.00 0.00 O ATOM 291 CB ALA A 21 -1.454 -1.175 -0.474 1.00 0.00 C ATOM 0 H ALA A 21 -3.225 0.086 0.603 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.202 -2.436 -0.648 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.767 -1.921 -0.873 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.773 -0.510 -1.277 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.951 -0.595 0.300 1.00 0.00 H new ATOM 297 N ALA A 22 -2.228 -2.525 2.470 1.00 0.00 N ATOM 298 CA ALA A 22 -1.912 -3.381 3.614 1.00 0.00 C ATOM 299 C ALA A 22 -3.072 -4.316 3.970 1.00 0.00 C ATOM 300 O ALA A 22 -2.844 -5.513 4.094 1.00 0.00 O ATOM 301 CB ALA A 22 -1.521 -2.519 4.818 1.00 0.00 C ATOM 0 H ALA A 22 -2.427 -1.564 2.747 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.068 -4.013 3.336 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.287 -3.163 5.666 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.647 -1.918 4.567 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.350 -1.862 5.079 1.00 0.00 H new ATOM 307 N ASP A 23 -4.300 -3.802 4.102 1.00 0.00 N ATOM 308 CA ASP A 23 -5.510 -4.587 4.335 1.00 0.00 C ATOM 309 C ASP A 23 -5.636 -5.650 3.245 1.00 0.00 C ATOM 310 O ASP A 23 -5.788 -6.832 3.542 1.00 0.00 O ATOM 311 CB ASP A 23 -6.757 -3.674 4.338 1.00 0.00 C ATOM 312 CG ASP A 23 -7.749 -3.984 5.464 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.776 -5.145 5.934 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.496 -3.048 5.822 1.00 0.00 O ATOM 0 H ASP A 23 -4.481 -2.800 4.048 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.442 -5.071 5.309 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.435 -2.636 4.425 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.268 -3.770 3.380 1.00 0.00 H new ATOM 319 N LEU A 24 -5.481 -5.241 1.971 1.00 0.00 N ATOM 320 CA LEU A 24 -5.520 -6.175 0.850 1.00 0.00 C ATOM 321 C LEU A 24 -4.364 -7.182 0.911 1.00 0.00 C ATOM 322 O LEU A 24 -4.591 -8.365 0.671 1.00 0.00 O ATOM 323 CB LEU A 24 -5.581 -5.418 -0.486 1.00 0.00 C ATOM 324 CG LEU A 24 -6.849 -4.549 -0.714 1.00 0.00 C ATOM 325 CD1 LEU A 24 -7.122 -4.344 -2.209 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.117 -5.082 -0.031 1.00 0.00 C ATOM 0 H LEU A 24 -5.328 -4.269 1.702 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.435 -6.763 0.926 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.705 -4.774 -0.557 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.510 -6.143 -1.296 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.617 -3.595 -0.241 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.015 -3.732 -2.335 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.271 -3.842 -2.669 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.274 -5.312 -2.687 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.952 -4.415 -0.243 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.343 -6.078 -0.411 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.957 -5.132 1.046 1.00 0.00 H new ATOM 338 N ARG A 25 -3.156 -6.760 1.311 1.00 0.00 N ATOM 339 CA ARG A 25 -2.008 -7.647 1.572 1.00 0.00 C ATOM 340 C ARG A 25 -2.258 -8.633 2.713 1.00 0.00 C ATOM 341 O ARG A 25 -1.809 -9.773 2.626 1.00 0.00 O ATOM 342 CB ARG A 25 -0.757 -6.802 1.880 1.00 0.00 C ATOM 343 CG ARG A 25 0.250 -6.732 0.718 1.00 0.00 C ATOM 344 CD ARG A 25 1.477 -7.614 0.998 1.00 0.00 C ATOM 345 NE ARG A 25 1.246 -9.024 0.632 1.00 0.00 N ATOM 346 CZ ARG A 25 1.947 -10.072 1.044 1.00 0.00 C ATOM 347 NH1 ARG A 25 2.882 -9.949 1.957 1.00 0.00 N ATOM 348 NH2 ARG A 25 1.734 -11.261 0.534 1.00 0.00 N ATOM 0 H ARG A 25 -2.943 -5.775 1.466 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.855 -8.239 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.069 -5.790 2.139 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.258 -7.216 2.756 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.231 -7.055 -0.205 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.566 -5.700 0.568 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.332 -7.231 0.441 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.733 -7.552 2.056 1.00 0.00 H new ATOM 0 HE ARG A 25 0.469 -9.212 -0.002 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.081 -9.035 2.363 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.410 -10.768 2.260 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.023 -11.387 -0.187 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.279 -12.060 0.858 1.00 0.00 H new ATOM 362 N HIS A 26 -2.956 -8.213 3.770 1.00 0.00 N ATOM 363 CA HIS A 26 -3.310 -9.032 4.922 1.00 0.00 C ATOM 364 C HIS A 26 -4.386 -10.052 4.538 1.00 0.00 C ATOM 365 O HIS A 26 -4.191 -11.249 4.742 1.00 0.00 O ATOM 366 CB HIS A 26 -3.771 -8.130 6.073 1.00 0.00 C ATOM 367 CG HIS A 26 -3.925 -8.892 7.364 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.942 -9.069 8.315 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.041 -9.556 7.794 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.460 -9.839 9.288 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.730 -10.162 9.013 1.00 0.00 N ATOM 0 H HIS A 26 -3.301 -7.256 3.846 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.435 -9.589 5.256 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.051 -7.324 6.212 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.722 -7.666 5.811 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.991 -9.603 7.283 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.924 -10.154 10.171 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.349 -10.738 9.583 1.00 0.00 H new ATOM 378 N TYR A 27 -5.487 -9.587 3.932 1.00 0.00 N ATOM 379 CA TYR A 27 -6.554 -10.424 3.398 1.00 0.00 C ATOM 380 C TYR A 27 -5.997 -11.488 2.459 1.00 0.00 C ATOM 381 O TYR A 27 -6.265 -12.666 2.654 1.00 0.00 O ATOM 382 CB TYR A 27 -7.602 -9.577 2.652 1.00 0.00 C ATOM 383 CG TYR A 27 -9.012 -9.775 3.154 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.422 -9.134 4.340 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.917 -10.572 2.424 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.752 -9.258 4.782 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.246 -10.698 2.865 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.673 -10.031 4.027 1.00 0.00 C ATOM 389 OH TYR A 27 -12.971 -10.109 4.420 1.00 0.00 O ATOM 0 H TYR A 27 -5.658 -8.590 3.799 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.035 -10.915 4.244 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.337 -8.524 2.745 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.566 -9.823 1.591 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.716 -8.548 4.909 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.591 -11.083 1.530 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.070 -8.768 5.690 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.942 -11.309 2.309 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.469 -10.676 3.795 1.00 0.00 H new ATOM 399 N ILE A 28 -5.190 -11.104 1.459 1.00 0.00 N ATOM 400 CA ILE A 28 -4.563 -12.078 0.563 1.00 0.00 C ATOM 401 C ILE A 28 -3.749 -13.108 1.341 1.00 0.00 C ATOM 402 O ILE A 28 -3.874 -14.289 1.066 1.00 0.00 O ATOM 403 CB ILE A 28 -3.744 -11.380 -0.545 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.191 -11.867 -1.938 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.211 -11.496 -0.394 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.774 -10.895 -3.055 1.00 0.00 C ATOM 0 H ILE A 28 -4.959 -10.132 1.254 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.356 -12.630 0.058 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.961 -10.318 -0.434 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.760 -12.849 -2.133 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.274 -11.987 -1.949 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.724 -10.975 -1.218 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.904 -11.048 0.551 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.923 -12.547 -0.408 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.111 -11.281 -4.017 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.227 -9.920 -2.876 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.689 -10.795 -3.064 1.00 0.00 H new ATOM 417 N ASN A 29 -2.949 -12.683 2.322 1.00 0.00 N ATOM 418 CA ASN A 29 -2.168 -13.593 3.168 1.00 0.00 C ATOM 419 C ASN A 29 -3.059 -14.522 4.006 1.00 0.00 C ATOM 420 O ASN A 29 -2.662 -15.643 4.305 1.00 0.00 O ATOM 421 CB ASN A 29 -1.221 -12.791 4.076 1.00 0.00 C ATOM 422 CG ASN A 29 0.258 -13.007 3.781 1.00 0.00 C ATOM 423 OD1 ASN A 29 0.694 -13.985 3.192 1.00 0.00 O ATOM 424 ND2 ASN A 29 1.093 -12.074 4.188 1.00 0.00 N ATOM 0 H ASN A 29 -2.823 -11.698 2.553 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.580 -14.228 2.505 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.449 -11.730 3.974 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.416 -13.060 5.114 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.093 -12.172 4.011 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.740 -11.253 4.681 1.00 0.00 H new ATOM 431 N LEU A 30 -4.264 -14.080 4.371 1.00 0.00 N ATOM 432 CA LEU A 30 -5.261 -14.886 5.067 1.00 0.00 C ATOM 433 C LEU A 30 -5.936 -15.883 4.127 1.00 0.00 C ATOM 434 O LEU A 30 -5.980 -17.074 4.429 1.00 0.00 O ATOM 435 CB LEU A 30 -6.287 -13.949 5.738 1.00 0.00 C ATOM 436 CG LEU A 30 -5.943 -13.657 7.204 1.00 0.00 C ATOM 437 CD1 LEU A 30 -6.841 -12.536 7.725 1.00 0.00 C ATOM 438 CD2 LEU A 30 -6.161 -14.893 8.091 1.00 0.00 C ATOM 0 H LEU A 30 -4.578 -13.128 4.185 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.766 -15.479 5.836 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.334 -13.011 5.185 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.277 -14.401 5.683 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.892 -13.370 7.245 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.597 -12.328 8.767 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.683 -11.637 7.129 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.885 -12.842 7.651 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.907 -14.650 9.123 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.205 -15.200 8.037 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.525 -15.707 7.743 1.00 0.00 H new ATOM 450 N ILE A 31 -6.433 -15.400 2.983 1.00 0.00 N ATOM 451 CA ILE A 31 -7.101 -16.199 1.959 1.00 0.00 C ATOM 452 C ILE A 31 -6.110 -17.196 1.370 1.00 0.00 C ATOM 453 O ILE A 31 -6.408 -18.376 1.338 1.00 0.00 O ATOM 454 CB ILE A 31 -7.760 -15.288 0.904 1.00 0.00 C ATOM 455 CG1 ILE A 31 -9.143 -14.758 1.359 1.00 0.00 C ATOM 456 CG2 ILE A 31 -7.990 -16.027 -0.430 1.00 0.00 C ATOM 457 CD1 ILE A 31 -9.244 -14.214 2.791 1.00 0.00 C ATOM 0 H ILE A 31 -6.378 -14.411 2.740 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.913 -16.777 2.400 1.00 0.00 H new ATOM 0 HB ILE A 31 -7.062 -14.461 0.776 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -9.444 -13.966 0.674 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -9.867 -15.565 1.251 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.456 -15.350 -1.146 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -7.034 -16.371 -0.825 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -8.643 -16.884 -0.263 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -10.263 -13.876 2.981 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -8.985 -15.002 3.499 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -8.556 -13.377 2.912 1.00 0.00 H new ATOM 468 N THR A 32 -4.906 -16.783 0.970 1.00 0.00 N ATOM 469 CA THR A 32 -3.881 -17.706 0.475 1.00 0.00 C ATOM 470 C THR A 32 -3.601 -18.826 1.475 1.00 0.00 C ATOM 471 O THR A 32 -3.431 -19.968 1.075 1.00 0.00 O ATOM 472 CB THR A 32 -2.597 -16.965 0.066 1.00 0.00 C ATOM 473 OG1 THR A 32 -1.971 -17.683 -0.965 1.00 0.00 O ATOM 474 CG2 THR A 32 -1.568 -16.766 1.188 1.00 0.00 C ATOM 0 H THR A 32 -4.614 -15.806 0.979 1.00 0.00 H new ATOM 0 HA THR A 32 -4.276 -18.175 -0.426 1.00 0.00 H new ATOM 0 HB THR A 32 -2.921 -15.969 -0.236 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.151 -17.219 -1.236 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.701 -16.234 0.796 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.016 -16.185 1.994 1.00 0.00 H new ATOM 0 HG23 THR A 32 -1.255 -17.737 1.571 1.00 0.00 H new ATOM 482 N ARG A 33 -3.638 -18.534 2.784 1.00 0.00 N ATOM 483 CA ARG A 33 -3.469 -19.538 3.832 1.00 0.00 C ATOM 484 C ARG A 33 -4.727 -20.374 4.121 1.00 0.00 C ATOM 485 O ARG A 33 -4.723 -21.173 5.055 1.00 0.00 O ATOM 486 CB ARG A 33 -2.941 -18.848 5.098 1.00 0.00 C ATOM 487 CG ARG A 33 -1.996 -19.760 5.891 1.00 0.00 C ATOM 488 CD ARG A 33 -1.936 -19.340 7.362 1.00 0.00 C ATOM 489 NE ARG A 33 -2.810 -20.201 8.179 1.00 0.00 N ATOM 490 CZ ARG A 33 -3.278 -19.950 9.399 1.00 0.00 C ATOM 491 NH1 ARG A 33 -3.056 -18.801 9.994 1.00 0.00 N ATOM 492 NH2 ARG A 33 -3.979 -20.855 10.040 1.00 0.00 N ATOM 0 H ARG A 33 -3.787 -17.590 3.141 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.744 -20.267 3.469 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.417 -17.933 4.822 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -3.780 -18.556 5.730 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.335 -20.793 5.817 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.997 -19.721 5.457 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.910 -19.405 7.724 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.244 -18.299 7.462 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.087 -21.090 7.762 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.515 -18.078 9.521 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.425 -18.632 10.930 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.168 -21.757 9.603 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.335 -20.656 10.975 1.00 0.00 H new ATOM 506 N GLN A 34 -5.786 -20.186 3.325 1.00 0.00 N ATOM 507 CA GLN A 34 -7.093 -20.838 3.424 1.00 0.00 C ATOM 508 C GLN A 34 -7.903 -20.731 2.110 1.00 0.00 C ATOM 509 O GLN A 34 -9.046 -20.275 2.095 1.00 0.00 O ATOM 510 CB GLN A 34 -7.853 -20.243 4.628 1.00 0.00 C ATOM 511 CG GLN A 34 -9.081 -21.072 5.046 1.00 0.00 C ATOM 512 CD GLN A 34 -8.782 -22.564 5.197 1.00 0.00 C ATOM 513 OE1 GLN A 34 -7.804 -22.985 5.803 1.00 0.00 O ATOM 514 NE2 GLN A 34 -9.589 -23.429 4.611 1.00 0.00 N ATOM 0 H GLN A 34 -5.748 -19.531 2.544 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.947 -21.906 3.586 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.172 -20.164 5.475 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -8.174 -19.231 4.382 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -9.465 -20.688 5.991 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -9.869 -20.940 4.305 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -10.408 -23.098 4.102 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.393 -24.428 4.668 1.00 0.00 H new ATOM 523 N ARG A 35 -7.313 -21.158 0.992 1.00 0.00 N ATOM 524 CA ARG A 35 -7.979 -21.225 -0.319 1.00 0.00 C ATOM 525 C ARG A 35 -7.410 -22.397 -1.098 1.00 0.00 C ATOM 526 O ARG A 35 -6.501 -23.059 -0.611 1.00 0.00 O ATOM 527 CB ARG A 35 -7.789 -19.887 -1.053 1.00 0.00 C ATOM 528 CG ARG A 35 -8.866 -19.552 -2.074 1.00 0.00 C ATOM 529 CD ARG A 35 -8.305 -19.439 -3.495 1.00 0.00 C ATOM 530 NE ARG A 35 -9.179 -18.617 -4.342 1.00 0.00 N ATOM 531 CZ ARG A 35 -8.863 -18.096 -5.527 1.00 0.00 C ATOM 532 NH1 ARG A 35 -7.709 -18.345 -6.102 1.00 0.00 N ATOM 533 NH2 ARG A 35 -9.705 -17.307 -6.145 1.00 0.00 N ATOM 0 H ARG A 35 -6.343 -21.473 0.967 1.00 0.00 H new ATOM 0 HA ARG A 35 -9.051 -21.387 -0.206 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.750 -19.087 -0.314 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.823 -19.902 -1.558 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.638 -20.321 -2.051 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.345 -18.612 -1.799 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.308 -19.001 -3.462 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.202 -20.433 -3.929 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.117 -18.427 -3.990 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.030 -18.950 -5.641 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.492 -17.933 -7.010 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.606 -17.089 -5.720 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.460 -16.910 -7.052 1.00 0.00 H new ATOM 547 N TYR A 36 -7.965 -22.650 -2.292 1.00 0.00 N ATOM 548 CA TYR A 36 -7.518 -23.682 -3.236 1.00 0.00 C ATOM 549 C TYR A 36 -7.297 -25.069 -2.590 1.00 0.00 C ATOM 550 O TYR A 36 -6.539 -25.894 -3.075 1.00 0.00 O ATOM 551 CB TYR A 36 -6.313 -23.151 -4.046 1.00 0.00 C ATOM 552 CG TYR A 36 -5.137 -22.624 -3.237 1.00 0.00 C ATOM 553 CD1 TYR A 36 -4.246 -23.519 -2.628 1.00 0.00 C ATOM 554 CD2 TYR A 36 -4.970 -21.235 -3.050 1.00 0.00 C ATOM 555 CE1 TYR A 36 -3.189 -23.033 -1.831 1.00 0.00 C ATOM 556 CE2 TYR A 36 -3.919 -20.743 -2.261 1.00 0.00 C ATOM 557 CZ TYR A 36 -3.015 -21.644 -1.669 1.00 0.00 C ATOM 558 OH TYR A 36 -1.910 -21.181 -1.014 1.00 0.00 O ATOM 0 H TYR A 36 -8.766 -22.122 -2.638 1.00 0.00 H new ATOM 0 HA TYR A 36 -8.328 -23.877 -3.939 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.953 -23.954 -4.690 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.665 -22.352 -4.699 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.369 -24.583 -2.770 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.657 -20.545 -3.518 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.515 -23.723 -1.346 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.805 -19.680 -2.109 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.186 -20.696 -0.208 1.00 0.00 H new HETATM 568 N NH2 A 37 -7.949 -25.376 -1.487 1.00 0.00 N TER 571 NH2 A 37