USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 367 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 23 MET CE :methyl -161:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 GLN :FLIP amide:sc= -0.43 F(o=-1.3!,f=-0.43) USER MOD Single : A 26 ASN : amide:sc= -0.164 X(o=-0.16,f=-0.45) USER MOD Single : A 32 THR OG1 : rot -74:sc= 1.31 USER MOD Single : A 35 GLN : amide:sc= 0.311 K(o=0.31,f=-4.5!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS :FLIP no HE2:sc= 0.217 F(o=-0.75,f=0.22) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 152:sc= 1.08 USER MOD Single : A 48 ASN : amide:sc= -0.301 X(o=-0.3,f=-0.069) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.465 X(o=-0.47,f=-0.17) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -73:sc= 1.06 USER MOD Single : A 103 GLN :FLIP amide:sc=-0.00489 F(o=-1.1,f=-0.0049) USER MOD Single : A 109 SER OG : rot 76:sc= 0.739 USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 23 0.990 -2.045 -1.704 1.00 0.00 N ATOM 19 CA MET A 23 0.400 -3.171 -2.489 1.00 0.00 C ATOM 20 C MET A 23 -0.540 -2.691 -3.622 1.00 0.00 C ATOM 21 O MET A 23 -0.398 -3.129 -4.756 1.00 0.00 O ATOM 22 CB MET A 23 -0.362 -4.146 -1.547 1.00 0.00 C ATOM 23 CG MET A 23 -0.933 -5.402 -2.236 1.00 0.00 C ATOM 24 SD MET A 23 0.356 -6.372 -3.061 1.00 0.00 S ATOM 25 CE MET A 23 -0.581 -7.717 -3.794 1.00 0.00 C ATOM 0 HA MET A 23 1.233 -3.689 -2.963 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.313 -4.461 -0.751 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.181 -3.605 -1.074 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.436 -6.024 -1.496 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.685 -5.104 -2.966 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.091 -8.542 -4.030 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.341 -8.057 -3.090 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.063 -7.369 -4.708 1.00 0.00 H new ATOM 35 N LEU A 24 -1.472 -1.779 -3.290 1.00 0.00 N ATOM 36 CA LEU A 24 -2.438 -1.197 -4.260 1.00 0.00 C ATOM 37 C LEU A 24 -1.739 -0.465 -5.437 1.00 0.00 C ATOM 38 O LEU A 24 -2.183 -0.582 -6.591 1.00 0.00 O ATOM 39 CB LEU A 24 -3.474 -0.250 -3.561 1.00 0.00 C ATOM 40 CG LEU A 24 -2.949 1.080 -2.895 1.00 0.00 C ATOM 41 CD1 LEU A 24 -4.118 2.010 -2.509 1.00 0.00 C ATOM 42 CD2 LEU A 24 -2.047 0.813 -1.662 1.00 0.00 C ATOM 0 H LEU A 24 -1.583 -1.420 -2.342 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.981 -2.044 -4.680 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.225 0.024 -4.302 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.984 -0.828 -2.790 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.335 1.577 -3.646 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.725 2.918 -2.052 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.687 2.270 -3.402 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.770 1.500 -1.800 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.714 1.762 -1.243 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.612 0.263 -0.910 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.180 0.226 -1.966 1.00 0.00 H new ATOM 54 N LEU A 25 -0.637 0.271 -5.145 1.00 0.00 N ATOM 55 CA LEU A 25 0.148 0.975 -6.191 1.00 0.00 C ATOM 56 C LEU A 25 0.903 -0.031 -7.056 1.00 0.00 C ATOM 57 O LEU A 25 1.018 0.161 -8.261 1.00 0.00 O ATOM 58 CB LEU A 25 1.164 2.010 -5.614 1.00 0.00 C ATOM 59 CG LEU A 25 0.580 3.227 -4.815 1.00 0.00 C ATOM 60 CD1 LEU A 25 -0.691 3.790 -5.477 1.00 0.00 C ATOM 61 CD2 LEU A 25 0.352 2.896 -3.331 1.00 0.00 C ATOM 0 H LEU A 25 -0.273 0.392 -4.200 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.578 1.528 -6.788 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.853 1.477 -4.959 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.752 2.403 -6.443 1.00 0.00 H new ATOM 0 HG LEU A 25 1.335 4.012 -4.848 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.064 4.631 -4.893 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.457 4.125 -6.487 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.454 3.012 -5.520 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.053 3.770 -2.821 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.352 2.068 -3.247 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.299 2.614 -2.871 1.00 0.00 H new ATOM 73 N ASN A 26 1.405 -1.097 -6.408 1.00 0.00 N ATOM 74 CA ASN A 26 2.157 -2.177 -7.070 1.00 0.00 C ATOM 75 C ASN A 26 1.258 -2.913 -8.068 1.00 0.00 C ATOM 76 O ASN A 26 1.661 -3.153 -9.213 1.00 0.00 O ATOM 77 CB ASN A 26 2.723 -3.176 -6.022 1.00 0.00 C ATOM 78 CG ASN A 26 3.735 -2.548 -5.058 1.00 0.00 C ATOM 79 OD1 ASN A 26 4.468 -1.628 -5.414 1.00 0.00 O ATOM 80 ND2 ASN A 26 3.786 -3.041 -3.828 1.00 0.00 N ATOM 0 H ASN A 26 1.299 -1.234 -5.403 1.00 0.00 H new ATOM 0 HA ASN A 26 2.994 -1.732 -7.608 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.896 -3.593 -5.447 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.198 -4.006 -6.544 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.445 -2.656 -3.151 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.166 -3.805 -3.559 1.00 0.00 H new ATOM 87 N GLN A 27 0.026 -3.221 -7.613 1.00 0.00 N ATOM 88 CA GLN A 27 -0.982 -3.917 -8.411 1.00 0.00 C ATOM 89 C GLN A 27 -1.365 -3.094 -9.640 1.00 0.00 C ATOM 90 O GLN A 27 -1.324 -3.608 -10.762 1.00 0.00 O ATOM 91 CB GLN A 27 -2.248 -4.234 -7.590 1.00 0.00 C ATOM 92 CG GLN A 27 -2.055 -5.265 -6.456 1.00 0.00 C ATOM 93 CD GLN A 27 -3.340 -6.008 -6.084 1.00 0.00 C ATOM 94 OE1 GLN A 27 -4.154 -6.347 -7.085 1.00 0.00 O flip ATOM 95 NE2 GLN A 27 -3.573 -6.336 -4.920 1.00 0.00 N flip ATOM 0 H GLN A 27 -0.291 -2.988 -6.672 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.537 -4.859 -8.730 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.622 -3.307 -7.156 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.018 -4.603 -8.267 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.300 -5.990 -6.759 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.671 -4.755 -5.573 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.932 -6.062 -4.175 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.407 -6.881 -4.701 1.00 0.00 H new ATOM 104 N LEU A 28 -1.714 -1.806 -9.412 1.00 0.00 N ATOM 105 CA LEU A 28 -2.181 -0.921 -10.485 1.00 0.00 C ATOM 106 C LEU A 28 -1.076 -0.699 -11.520 1.00 0.00 C ATOM 107 O LEU A 28 -1.325 -0.786 -12.718 1.00 0.00 O ATOM 108 CB LEU A 28 -2.672 0.442 -9.947 1.00 0.00 C ATOM 109 CG LEU A 28 -3.591 1.211 -10.944 1.00 0.00 C ATOM 110 CD1 LEU A 28 -4.920 0.467 -11.137 1.00 0.00 C ATOM 111 CD2 LEU A 28 -3.822 2.659 -10.511 1.00 0.00 C ATOM 0 H LEU A 28 -1.678 -1.365 -8.493 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.028 -1.418 -10.958 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.215 0.282 -9.015 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.808 1.062 -9.710 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.076 1.248 -11.904 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.548 1.019 -11.836 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.725 -0.529 -11.533 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.432 0.382 -10.179 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.468 3.157 -11.235 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.297 2.674 -9.530 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.866 3.180 -10.459 1.00 0.00 H new ATOM 123 N ARG A 29 0.147 -0.456 -11.017 1.00 0.00 N ATOM 124 CA ARG A 29 1.365 -0.310 -11.832 1.00 0.00 C ATOM 125 C ARG A 29 1.562 -1.529 -12.749 1.00 0.00 C ATOM 126 O ARG A 29 1.931 -1.390 -13.913 1.00 0.00 O ATOM 127 CB ARG A 29 2.599 -0.164 -10.897 1.00 0.00 C ATOM 128 CG ARG A 29 3.971 -0.194 -11.603 1.00 0.00 C ATOM 129 CD ARG A 29 5.151 -0.312 -10.625 1.00 0.00 C ATOM 130 NE ARG A 29 6.357 -0.825 -11.300 1.00 0.00 N ATOM 131 CZ ARG A 29 6.583 -2.126 -11.599 1.00 0.00 C ATOM 132 NH1 ARG A 29 5.722 -3.080 -11.221 1.00 0.00 N ATOM 133 NH2 ARG A 29 7.672 -2.461 -12.266 1.00 0.00 N ATOM 0 H ARG A 29 0.319 -0.354 -10.017 1.00 0.00 H new ATOM 0 HA ARG A 29 1.260 0.579 -12.454 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.511 0.775 -10.351 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.571 -0.966 -10.159 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.997 -1.034 -12.297 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.088 0.713 -12.196 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.363 0.664 -10.189 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.881 -0.976 -9.804 1.00 0.00 H new ATOM 0 HE ARG A 29 7.075 -0.149 -11.561 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.881 -2.831 -10.700 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.907 -4.056 -11.454 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.336 -1.742 -12.552 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.849 -3.439 -12.495 1.00 0.00 H new ATOM 147 N GLU A 30 1.309 -2.718 -12.179 1.00 0.00 N ATOM 148 CA GLU A 30 1.556 -4.000 -12.848 1.00 0.00 C ATOM 149 C GLU A 30 0.484 -4.291 -13.929 1.00 0.00 C ATOM 150 O GLU A 30 0.796 -4.870 -14.975 1.00 0.00 O ATOM 151 CB GLU A 30 1.616 -5.146 -11.786 1.00 0.00 C ATOM 152 CG GLU A 30 2.486 -6.353 -12.195 1.00 0.00 C ATOM 153 CD GLU A 30 3.970 -5.965 -12.395 1.00 0.00 C ATOM 154 OE1 GLU A 30 4.707 -5.845 -11.390 1.00 0.00 O ATOM 155 OE2 GLU A 30 4.396 -5.750 -13.548 1.00 0.00 O ATOM 0 H GLU A 30 0.926 -2.815 -11.238 1.00 0.00 H new ATOM 0 HA GLU A 30 2.517 -3.945 -13.360 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.000 -4.738 -10.851 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.602 -5.495 -11.589 1.00 0.00 H new ATOM 0 HG2 GLU A 30 2.415 -7.126 -11.430 1.00 0.00 H new ATOM 0 HG3 GLU A 30 2.097 -6.782 -13.118 1.00 0.00 H new ATOM 162 N ILE A 31 -0.774 -3.867 -13.672 1.00 0.00 N ATOM 163 CA ILE A 31 -1.921 -4.141 -14.578 1.00 0.00 C ATOM 164 C ILE A 31 -2.176 -2.989 -15.579 1.00 0.00 C ATOM 165 O ILE A 31 -3.001 -3.142 -16.490 1.00 0.00 O ATOM 166 CB ILE A 31 -3.239 -4.474 -13.771 1.00 0.00 C ATOM 167 CG1 ILE A 31 -3.724 -3.247 -12.933 1.00 0.00 C ATOM 168 CG2 ILE A 31 -3.029 -5.727 -12.873 1.00 0.00 C ATOM 169 CD1 ILE A 31 -4.974 -3.483 -12.100 1.00 0.00 C ATOM 0 H ILE A 31 -1.025 -3.331 -12.841 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.643 -5.021 -15.157 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.025 -4.701 -14.491 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.917 -2.940 -12.268 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.911 -2.415 -13.612 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.947 -5.940 -12.326 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.771 -6.583 -13.497 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.221 -5.537 -12.166 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.227 -2.572 -11.557 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.801 -3.757 -12.755 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.791 -4.290 -11.390 1.00 0.00 H new ATOM 181 N THR A 32 -1.492 -1.836 -15.403 1.00 0.00 N ATOM 182 CA THR A 32 -1.517 -0.737 -16.396 1.00 0.00 C ATOM 183 C THR A 32 -0.213 -0.753 -17.216 1.00 0.00 C ATOM 184 O THR A 32 -0.233 -0.836 -18.452 1.00 0.00 O ATOM 185 CB THR A 32 -1.683 0.675 -15.713 1.00 0.00 C ATOM 186 OG1 THR A 32 -0.615 0.907 -14.771 1.00 0.00 O ATOM 187 CG2 THR A 32 -3.036 0.819 -14.997 1.00 0.00 C ATOM 0 H THR A 32 -0.916 -1.642 -14.584 1.00 0.00 H new ATOM 0 HA THR A 32 -2.378 -0.899 -17.044 1.00 0.00 H new ATOM 0 HB THR A 32 -1.643 1.419 -16.509 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.763 0.364 -13.969 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.104 1.807 -14.542 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.844 0.695 -15.718 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.121 0.057 -14.222 1.00 0.00 H new ATOM 195 N GLY A 33 0.909 -0.733 -16.492 1.00 0.00 N ATOM 196 CA GLY A 33 2.252 -0.584 -17.070 1.00 0.00 C ATOM 197 C GLY A 33 2.879 0.752 -16.676 1.00 0.00 C ATOM 198 O GLY A 33 4.079 0.967 -16.879 1.00 0.00 O ATOM 0 H GLY A 33 0.913 -0.821 -15.476 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.889 -1.401 -16.732 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.193 -0.655 -18.156 1.00 0.00 H new ATOM 202 N ILE A 34 2.045 1.646 -16.097 1.00 0.00 N ATOM 203 CA ILE A 34 2.455 2.984 -15.648 1.00 0.00 C ATOM 204 C ILE A 34 3.291 2.878 -14.359 1.00 0.00 C ATOM 205 O ILE A 34 2.809 2.387 -13.335 1.00 0.00 O ATOM 206 CB ILE A 34 1.205 3.913 -15.403 1.00 0.00 C ATOM 207 CG1 ILE A 34 0.363 4.050 -16.713 1.00 0.00 C ATOM 208 CG2 ILE A 34 1.633 5.303 -14.856 1.00 0.00 C ATOM 209 CD1 ILE A 34 -0.940 4.807 -16.555 1.00 0.00 C ATOM 0 H ILE A 34 1.058 1.450 -15.929 1.00 0.00 H new ATOM 0 HA ILE A 34 3.062 3.431 -16.436 1.00 0.00 H new ATOM 0 HB ILE A 34 0.577 3.447 -14.643 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.969 4.552 -17.467 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.143 3.052 -17.093 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.748 5.920 -14.698 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.160 5.175 -13.911 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.291 5.790 -15.576 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.454 4.851 -17.515 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.572 4.296 -15.828 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.733 5.819 -16.208 1.00 0.00 H new ATOM 221 N GLN A 35 4.544 3.341 -14.443 1.00 0.00 N ATOM 222 CA GLN A 35 5.494 3.318 -13.319 1.00 0.00 C ATOM 223 C GLN A 35 5.311 4.556 -12.416 1.00 0.00 C ATOM 224 O GLN A 35 5.695 4.525 -11.249 1.00 0.00 O ATOM 225 CB GLN A 35 6.946 3.254 -13.862 1.00 0.00 C ATOM 226 CG GLN A 35 7.210 2.122 -14.877 1.00 0.00 C ATOM 227 CD GLN A 35 6.960 0.716 -14.319 1.00 0.00 C ATOM 228 OE1 GLN A 35 7.853 0.095 -13.745 1.00 0.00 O ATOM 229 NE2 GLN A 35 5.748 0.198 -14.489 1.00 0.00 N ATOM 0 H GLN A 35 4.931 3.745 -15.296 1.00 0.00 H new ATOM 0 HA GLN A 35 5.298 2.432 -12.716 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.185 4.208 -14.333 1.00 0.00 H new ATOM 0 HB3 GLN A 35 7.628 3.134 -13.020 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.575 2.274 -15.749 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.243 2.188 -15.219 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.026 0.736 -14.969 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.540 -0.737 -14.140 1.00 0.00 H new ATOM 238 N ASP A 36 4.724 5.638 -12.979 1.00 0.00 N ATOM 239 CA ASP A 36 4.503 6.924 -12.268 1.00 0.00 C ATOM 240 C ASP A 36 3.559 6.725 -11.060 1.00 0.00 C ATOM 241 O ASP A 36 2.367 6.465 -11.272 1.00 0.00 O ATOM 242 CB ASP A 36 3.882 7.980 -13.224 1.00 0.00 C ATOM 243 CG ASP A 36 4.775 8.322 -14.419 1.00 0.00 C ATOM 244 OD1 ASP A 36 4.813 7.533 -15.383 1.00 0.00 O ATOM 245 OD2 ASP A 36 5.434 9.380 -14.409 1.00 0.00 O ATOM 0 H ASP A 36 4.388 5.646 -13.942 1.00 0.00 H new ATOM 0 HA ASP A 36 5.472 7.278 -11.917 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.925 7.609 -13.590 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.676 8.891 -12.662 1.00 0.00 H new ATOM 250 N PRO A 37 4.066 6.866 -9.781 1.00 0.00 N ATOM 251 CA PRO A 37 3.250 6.645 -8.562 1.00 0.00 C ATOM 252 C PRO A 37 2.067 7.635 -8.454 1.00 0.00 C ATOM 253 O PRO A 37 1.003 7.256 -7.963 1.00 0.00 O ATOM 254 CB PRO A 37 4.265 6.812 -7.400 1.00 0.00 C ATOM 255 CG PRO A 37 5.361 7.659 -7.978 1.00 0.00 C ATOM 256 CD PRO A 37 5.461 7.255 -9.433 1.00 0.00 C ATOM 0 HA PRO A 37 2.771 5.666 -8.559 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.805 7.293 -6.537 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.645 5.848 -7.063 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.130 8.720 -7.880 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.304 7.489 -7.458 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.816 8.077 -10.055 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.156 6.427 -9.573 1.00 0.00 H new ATOM 264 N SER A 38 2.262 8.877 -8.956 1.00 0.00 N ATOM 265 CA SER A 38 1.227 9.936 -8.950 1.00 0.00 C ATOM 266 C SER A 38 -0.065 9.440 -9.619 1.00 0.00 C ATOM 267 O SER A 38 -1.132 9.491 -9.014 1.00 0.00 O ATOM 268 CB SER A 38 1.751 11.200 -9.670 1.00 0.00 C ATOM 269 OG SER A 38 2.909 11.704 -9.030 1.00 0.00 O ATOM 0 H SER A 38 3.143 9.173 -9.377 1.00 0.00 H new ATOM 0 HA SER A 38 1.001 10.188 -7.914 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.979 10.963 -10.709 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.975 11.965 -9.681 1.00 0.00 H new ATOM 0 HG SER A 38 3.223 12.502 -9.504 1.00 0.00 H new ATOM 275 N PHE A 39 0.090 8.880 -10.837 1.00 0.00 N ATOM 276 CA PHE A 39 -1.022 8.338 -11.653 1.00 0.00 C ATOM 277 C PHE A 39 -1.796 7.258 -10.886 1.00 0.00 C ATOM 278 O PHE A 39 -3.021 7.176 -10.972 1.00 0.00 O ATOM 279 CB PHE A 39 -0.477 7.730 -12.979 1.00 0.00 C ATOM 280 CG PHE A 39 0.038 8.742 -14.021 1.00 0.00 C ATOM 281 CD1 PHE A 39 0.769 9.874 -13.648 1.00 0.00 C ATOM 282 CD2 PHE A 39 -0.215 8.554 -15.388 1.00 0.00 C ATOM 283 CE1 PHE A 39 1.222 10.779 -14.596 1.00 0.00 C ATOM 284 CE2 PHE A 39 0.239 9.461 -16.328 1.00 0.00 C ATOM 285 CZ PHE A 39 0.962 10.569 -15.930 1.00 0.00 C ATOM 0 H PHE A 39 1.000 8.789 -11.288 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.697 9.164 -11.879 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.334 7.044 -12.735 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.269 7.137 -13.437 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.984 10.046 -12.604 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -0.773 7.688 -15.711 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.780 11.650 -14.286 1.00 0.00 H new ATOM 0 HE2 PHE A 39 0.028 9.303 -17.375 1.00 0.00 H new ATOM 0 HZ PHE A 39 1.323 11.271 -16.667 1.00 0.00 H new ATOM 295 N LEU A 40 -1.036 6.454 -10.126 1.00 0.00 N ATOM 296 CA LEU A 40 -1.549 5.280 -9.417 1.00 0.00 C ATOM 297 C LEU A 40 -2.409 5.690 -8.203 1.00 0.00 C ATOM 298 O LEU A 40 -3.535 5.216 -8.052 1.00 0.00 O ATOM 299 CB LEU A 40 -0.368 4.356 -9.005 1.00 0.00 C ATOM 300 CG LEU A 40 0.638 3.981 -10.142 1.00 0.00 C ATOM 301 CD1 LEU A 40 1.832 3.186 -9.584 1.00 0.00 C ATOM 302 CD2 LEU A 40 -0.057 3.232 -11.305 1.00 0.00 C ATOM 0 H LEU A 40 -0.037 6.606 -9.987 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.202 4.721 -10.087 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.186 4.844 -8.203 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.780 3.435 -8.593 1.00 0.00 H new ATOM 0 HG LEU A 40 1.025 4.912 -10.556 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.516 2.938 -10.396 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.355 3.788 -8.841 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.473 2.268 -9.120 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.678 2.990 -12.073 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.505 2.312 -10.929 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.834 3.865 -11.733 1.00 0.00 H new ATOM 314 N HIS A 41 -1.860 6.583 -7.344 1.00 0.00 N ATOM 315 CA HIS A 41 -2.579 7.135 -6.162 1.00 0.00 C ATOM 316 C HIS A 41 -3.848 7.903 -6.589 1.00 0.00 C ATOM 317 O HIS A 41 -4.903 7.758 -5.976 1.00 0.00 O ATOM 318 CB HIS A 41 -1.675 8.102 -5.338 1.00 0.00 C ATOM 319 CG HIS A 41 -0.513 7.471 -4.601 1.00 0.00 C ATOM 320 ND1 HIS A 41 0.788 7.299 -4.951 1.00 0.00 N flip ATOM 321 CD2 HIS A 41 -0.610 6.994 -3.315 1.00 0.00 C flip ATOM 322 CE1 HIS A 41 1.429 6.727 -3.887 1.00 0.00 C flip ATOM 323 NE2 HIS A 41 0.565 6.557 -2.915 1.00 0.00 N flip ATOM 0 H HIS A 41 -0.911 6.942 -7.447 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.854 6.281 -5.543 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -1.280 8.860 -6.014 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -2.301 8.619 -4.611 1.00 0.00 H new ATOM 0 HD1 HIS A 41 1.210 7.551 -5.845 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -1.513 6.980 -2.723 1.00 0.00 H new ATOM 0 HE1 HIS A 41 2.475 6.459 -3.853 1.00 0.00 H new ATOM 332 N GLU A 42 -3.701 8.739 -7.630 1.00 0.00 N ATOM 333 CA GLU A 42 -4.778 9.588 -8.162 1.00 0.00 C ATOM 334 C GLU A 42 -5.913 8.759 -8.786 1.00 0.00 C ATOM 335 O GLU A 42 -7.084 9.131 -8.666 1.00 0.00 O ATOM 336 CB GLU A 42 -4.198 10.600 -9.186 1.00 0.00 C ATOM 337 CG GLU A 42 -3.319 11.704 -8.551 1.00 0.00 C ATOM 338 CD GLU A 42 -2.681 12.655 -9.575 1.00 0.00 C ATOM 339 OE1 GLU A 42 -3.420 13.449 -10.190 1.00 0.00 O ATOM 340 OE2 GLU A 42 -1.445 12.630 -9.761 1.00 0.00 O ATOM 0 H GLU A 42 -2.819 8.845 -8.132 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.214 10.138 -7.328 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.606 10.057 -9.922 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.022 11.070 -9.723 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.927 12.286 -7.859 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.529 11.234 -7.964 1.00 0.00 H new ATOM 347 N ALA A 43 -5.560 7.640 -9.449 1.00 0.00 N ATOM 348 CA ALA A 43 -6.555 6.724 -10.035 1.00 0.00 C ATOM 349 C ALA A 43 -7.305 5.968 -8.928 1.00 0.00 C ATOM 350 O ALA A 43 -8.528 5.800 -9.002 1.00 0.00 O ATOM 351 CB ALA A 43 -5.883 5.752 -11.006 1.00 0.00 C ATOM 0 H ALA A 43 -4.593 7.350 -9.591 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.282 7.312 -10.596 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.633 5.083 -11.429 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.403 6.313 -11.808 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.133 5.166 -10.474 1.00 0.00 H new ATOM 357 N LEU A 44 -6.539 5.524 -7.903 1.00 0.00 N ATOM 358 CA LEU A 44 -7.075 4.832 -6.711 1.00 0.00 C ATOM 359 C LEU A 44 -8.051 5.752 -5.941 1.00 0.00 C ATOM 360 O LEU A 44 -9.129 5.318 -5.550 1.00 0.00 O ATOM 361 CB LEU A 44 -5.909 4.312 -5.774 1.00 0.00 C ATOM 362 CG LEU A 44 -5.562 2.779 -5.860 1.00 0.00 C ATOM 363 CD1 LEU A 44 -6.752 1.902 -5.416 1.00 0.00 C ATOM 364 CD2 LEU A 44 -5.077 2.375 -7.254 1.00 0.00 C ATOM 0 H LEU A 44 -5.526 5.638 -7.882 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.632 3.958 -7.048 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.007 4.878 -6.007 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.173 4.544 -4.742 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.739 2.606 -5.166 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.476 0.850 -5.489 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.013 2.138 -4.384 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.609 2.097 -6.061 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.850 1.309 -7.265 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.856 2.588 -7.986 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.179 2.940 -7.505 1.00 0.00 H new ATOM 376 N LYS A 45 -7.683 7.038 -5.781 1.00 0.00 N ATOM 377 CA LYS A 45 -8.462 7.993 -4.962 1.00 0.00 C ATOM 378 C LYS A 45 -9.714 8.471 -5.732 1.00 0.00 C ATOM 379 O LYS A 45 -10.762 8.728 -5.125 1.00 0.00 O ATOM 380 CB LYS A 45 -7.570 9.192 -4.506 1.00 0.00 C ATOM 381 CG LYS A 45 -7.348 10.308 -5.544 1.00 0.00 C ATOM 382 CD LYS A 45 -6.452 11.444 -5.004 1.00 0.00 C ATOM 383 CE LYS A 45 -6.291 12.602 -5.996 1.00 0.00 C ATOM 384 NZ LYS A 45 -5.488 13.713 -5.416 1.00 0.00 N ATOM 0 H LYS A 45 -6.850 7.442 -6.208 1.00 0.00 H new ATOM 0 HA LYS A 45 -8.803 7.482 -4.061 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.020 9.635 -3.618 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -6.597 8.801 -4.209 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.892 9.883 -6.438 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.312 10.720 -5.843 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.877 11.825 -4.075 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.469 11.040 -4.762 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.809 12.240 -6.904 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.274 12.975 -6.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.399 14.479 -6.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.961 14.075 -4.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -4.542 13.363 -5.164 1.00 0.00 H new ATOM 398 N ALA A 46 -9.602 8.562 -7.080 1.00 0.00 N ATOM 399 CA ALA A 46 -10.723 8.963 -7.956 1.00 0.00 C ATOM 400 C ALA A 46 -11.762 7.833 -8.083 1.00 0.00 C ATOM 401 O ALA A 46 -12.940 8.087 -8.357 1.00 0.00 O ATOM 402 CB ALA A 46 -10.201 9.381 -9.339 1.00 0.00 C ATOM 0 H ALA A 46 -8.738 8.361 -7.584 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.218 9.820 -7.500 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -11.039 9.673 -9.971 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.517 10.223 -9.231 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -9.675 8.544 -9.798 1.00 0.00 H new ATOM 408 N SER A 47 -11.305 6.584 -7.875 1.00 0.00 N ATOM 409 CA SER A 47 -12.167 5.387 -7.862 1.00 0.00 C ATOM 410 C SER A 47 -12.632 5.047 -6.425 1.00 0.00 C ATOM 411 O SER A 47 -13.279 4.013 -6.209 1.00 0.00 O ATOM 412 CB SER A 47 -11.392 4.202 -8.472 1.00 0.00 C ATOM 413 OG SER A 47 -10.235 3.892 -7.716 1.00 0.00 O ATOM 0 H SER A 47 -10.320 6.376 -7.710 1.00 0.00 H new ATOM 0 HA SER A 47 -13.059 5.587 -8.456 1.00 0.00 H new ATOM 0 HB2 SER A 47 -12.041 3.328 -8.520 1.00 0.00 H new ATOM 0 HB3 SER A 47 -11.105 4.442 -9.496 1.00 0.00 H new ATOM 0 HG SER A 47 -10.022 2.941 -7.819 1.00 0.00 H new ATOM 419 N ASN A 48 -12.247 5.912 -5.450 1.00 0.00 N ATOM 420 CA ASN A 48 -12.609 5.804 -4.013 1.00 0.00 C ATOM 421 C ASN A 48 -11.855 4.630 -3.304 1.00 0.00 C ATOM 422 O ASN A 48 -12.097 4.326 -2.127 1.00 0.00 O ATOM 423 CB ASN A 48 -14.163 5.731 -3.843 1.00 0.00 C ATOM 424 CG ASN A 48 -14.656 5.868 -2.396 1.00 0.00 C ATOM 425 OD1 ASN A 48 -14.877 6.974 -1.908 1.00 0.00 O ATOM 426 ND2 ASN A 48 -14.833 4.754 -1.704 1.00 0.00 N ATOM 0 H ASN A 48 -11.662 6.724 -5.647 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.275 6.709 -3.506 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -14.618 6.518 -4.444 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -14.515 4.780 -4.244 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -15.161 4.800 -0.739 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -14.641 3.850 -2.135 1.00 0.00 H new ATOM 433 N GLY A 49 -10.906 4.006 -4.027 1.00 0.00 N ATOM 434 CA GLY A 49 -10.066 2.916 -3.501 1.00 0.00 C ATOM 435 C GLY A 49 -10.288 1.609 -4.250 1.00 0.00 C ATOM 436 O GLY A 49 -9.970 0.529 -3.735 1.00 0.00 O ATOM 0 H GLY A 49 -10.700 4.246 -4.997 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -9.016 3.201 -3.573 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.284 2.769 -2.443 1.00 0.00 H new ATOM 440 N ASP A 50 -10.814 1.714 -5.487 1.00 0.00 N ATOM 441 CA ASP A 50 -11.207 0.550 -6.304 1.00 0.00 C ATOM 442 C ASP A 50 -10.158 0.319 -7.405 1.00 0.00 C ATOM 443 O ASP A 50 -9.992 1.166 -8.284 1.00 0.00 O ATOM 444 CB ASP A 50 -12.609 0.801 -6.911 1.00 0.00 C ATOM 445 CG ASP A 50 -13.242 -0.459 -7.520 1.00 0.00 C ATOM 446 OD1 ASP A 50 -12.838 -0.863 -8.624 1.00 0.00 O ATOM 447 OD2 ASP A 50 -14.137 -1.061 -6.888 1.00 0.00 O ATOM 0 H ASP A 50 -10.978 2.609 -5.947 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.255 -0.346 -5.684 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -13.268 1.192 -6.136 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -12.532 1.569 -7.681 1.00 0.00 H new ATOM 452 N ILE A 51 -9.476 -0.839 -7.360 1.00 0.00 N ATOM 453 CA ILE A 51 -8.371 -1.162 -8.285 1.00 0.00 C ATOM 454 C ILE A 51 -8.866 -1.294 -9.759 1.00 0.00 C ATOM 455 O ILE A 51 -8.145 -0.943 -10.697 1.00 0.00 O ATOM 456 CB ILE A 51 -7.627 -2.482 -7.825 1.00 0.00 C ATOM 457 CG1 ILE A 51 -6.278 -2.677 -8.601 1.00 0.00 C ATOM 458 CG2 ILE A 51 -8.542 -3.725 -7.957 1.00 0.00 C ATOM 459 CD1 ILE A 51 -5.159 -1.753 -8.143 1.00 0.00 C ATOM 0 H ILE A 51 -9.673 -1.577 -6.684 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.665 -0.332 -8.252 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.384 -2.369 -6.769 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -5.951 -3.711 -8.486 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.456 -2.515 -9.664 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.999 -4.613 -7.633 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -9.427 -3.593 -7.334 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -8.845 -3.845 -8.997 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -4.261 -1.951 -8.729 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.463 -0.716 -8.284 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -4.950 -1.930 -7.088 1.00 0.00 H new ATOM 471 N THR A 52 -10.112 -1.780 -9.932 1.00 0.00 N ATOM 472 CA THR A 52 -10.706 -2.060 -11.255 1.00 0.00 C ATOM 473 C THR A 52 -11.129 -0.758 -11.969 1.00 0.00 C ATOM 474 O THR A 52 -10.915 -0.597 -13.181 1.00 0.00 O ATOM 475 CB THR A 52 -11.924 -3.024 -11.095 1.00 0.00 C ATOM 476 OG1 THR A 52 -11.518 -4.189 -10.352 1.00 0.00 O ATOM 477 CG2 THR A 52 -12.528 -3.465 -12.441 1.00 0.00 C ATOM 0 H THR A 52 -10.737 -1.990 -9.154 1.00 0.00 H new ATOM 0 HA THR A 52 -9.951 -2.542 -11.876 1.00 0.00 H new ATOM 0 HB THR A 52 -12.698 -2.471 -10.562 1.00 0.00 H new ATOM 0 HG1 THR A 52 -12.282 -4.794 -10.249 1.00 0.00 H new ATOM 0 HG21 THR A 52 -13.370 -4.133 -12.260 1.00 0.00 H new ATOM 0 HG22 THR A 52 -12.872 -2.588 -12.990 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.770 -3.986 -13.026 1.00 0.00 H new ATOM 485 N GLN A 53 -11.723 0.175 -11.217 1.00 0.00 N ATOM 486 CA GLN A 53 -12.097 1.487 -11.756 1.00 0.00 C ATOM 487 C GLN A 53 -10.856 2.375 -11.925 1.00 0.00 C ATOM 488 O GLN A 53 -10.834 3.227 -12.803 1.00 0.00 O ATOM 489 CB GLN A 53 -13.166 2.163 -10.861 1.00 0.00 C ATOM 490 CG GLN A 53 -14.548 1.474 -10.889 1.00 0.00 C ATOM 491 CD GLN A 53 -15.193 1.411 -12.285 1.00 0.00 C ATOM 492 OE1 GLN A 53 -15.921 0.469 -12.602 1.00 0.00 O ATOM 493 NE2 GLN A 53 -14.963 2.413 -13.129 1.00 0.00 N ATOM 0 H GLN A 53 -11.955 0.046 -10.232 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.538 1.345 -12.743 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -12.803 2.181 -9.833 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -13.284 3.200 -11.176 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -14.444 0.460 -10.503 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -15.220 2.005 -10.214 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -14.358 3.185 -12.851 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -15.392 2.409 -14.054 1.00 0.00 H new ATOM 502 N ALA A 54 -9.821 2.132 -11.098 1.00 0.00 N ATOM 503 CA ALA A 54 -8.538 2.848 -11.180 1.00 0.00 C ATOM 504 C ALA A 54 -7.797 2.520 -12.494 1.00 0.00 C ATOM 505 O ALA A 54 -7.335 3.432 -13.205 1.00 0.00 O ATOM 506 CB ALA A 54 -7.674 2.510 -9.962 1.00 0.00 C ATOM 0 H ALA A 54 -9.853 1.434 -10.355 1.00 0.00 H new ATOM 0 HA ALA A 54 -8.739 3.919 -11.180 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.726 3.043 -10.029 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -8.195 2.809 -9.052 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -7.485 1.437 -9.936 1.00 0.00 H new ATOM 512 N VAL A 55 -7.699 1.205 -12.818 1.00 0.00 N ATOM 513 CA VAL A 55 -7.081 0.736 -14.077 1.00 0.00 C ATOM 514 C VAL A 55 -7.924 1.188 -15.275 1.00 0.00 C ATOM 515 O VAL A 55 -7.366 1.525 -16.311 1.00 0.00 O ATOM 516 CB VAL A 55 -6.839 -0.837 -14.099 1.00 0.00 C ATOM 517 CG1 VAL A 55 -8.145 -1.652 -14.015 1.00 0.00 C ATOM 518 CG2 VAL A 55 -5.991 -1.287 -15.319 1.00 0.00 C ATOM 0 H VAL A 55 -8.042 0.453 -12.221 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.093 1.192 -14.145 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.269 -1.051 -13.195 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -7.911 -2.717 -14.035 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.665 -1.412 -13.088 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -8.783 -1.405 -14.863 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.854 -2.368 -15.288 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.505 -1.012 -16.240 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.018 -0.797 -15.286 1.00 0.00 H new ATOM 528 N SER A 56 -9.261 1.233 -15.093 1.00 0.00 N ATOM 529 CA SER A 56 -10.200 1.727 -16.119 1.00 0.00 C ATOM 530 C SER A 56 -9.963 3.226 -16.432 1.00 0.00 C ATOM 531 O SER A 56 -10.038 3.639 -17.593 1.00 0.00 O ATOM 532 CB SER A 56 -11.662 1.494 -15.657 1.00 0.00 C ATOM 533 OG SER A 56 -12.616 1.802 -16.668 1.00 0.00 O ATOM 0 H SER A 56 -9.717 0.929 -14.233 1.00 0.00 H new ATOM 0 HA SER A 56 -10.022 1.167 -17.037 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.782 0.453 -15.356 1.00 0.00 H new ATOM 0 HB3 SER A 56 -11.862 2.105 -14.777 1.00 0.00 H new ATOM 0 HG SER A 56 -13.520 1.637 -16.326 1.00 0.00 H new ATOM 539 N LEU A 57 -9.669 4.029 -15.379 1.00 0.00 N ATOM 540 CA LEU A 57 -9.397 5.482 -15.510 1.00 0.00 C ATOM 541 C LEU A 57 -8.024 5.744 -16.162 1.00 0.00 C ATOM 542 O LEU A 57 -7.839 6.754 -16.855 1.00 0.00 O ATOM 543 CB LEU A 57 -9.479 6.180 -14.119 1.00 0.00 C ATOM 544 CG LEU A 57 -10.905 6.265 -13.473 1.00 0.00 C ATOM 545 CD1 LEU A 57 -10.845 6.822 -12.029 1.00 0.00 C ATOM 546 CD2 LEU A 57 -11.875 7.091 -14.354 1.00 0.00 C ATOM 0 H LEU A 57 -9.614 3.689 -14.419 1.00 0.00 H new ATOM 0 HA LEU A 57 -10.162 5.904 -16.162 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -8.821 5.650 -13.430 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -9.087 7.192 -14.219 1.00 0.00 H new ATOM 0 HG LEU A 57 -11.295 5.249 -13.414 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -11.852 6.866 -11.614 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.227 6.169 -11.413 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -10.414 7.823 -12.043 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -12.855 7.131 -13.878 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -11.487 8.103 -14.472 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -11.966 6.621 -15.333 1.00 0.00 H new ATOM 558 N LEU A 58 -7.056 4.844 -15.918 1.00 0.00 N ATOM 559 CA LEU A 58 -5.716 4.949 -16.531 1.00 0.00 C ATOM 560 C LEU A 58 -5.686 4.389 -17.961 1.00 0.00 C ATOM 561 O LEU A 58 -4.870 4.826 -18.768 1.00 0.00 O ATOM 562 CB LEU A 58 -4.636 4.283 -15.644 1.00 0.00 C ATOM 563 CG LEU A 58 -4.314 5.024 -14.303 1.00 0.00 C ATOM 564 CD1 LEU A 58 -3.198 4.312 -13.514 1.00 0.00 C ATOM 565 CD2 LEU A 58 -3.959 6.517 -14.541 1.00 0.00 C ATOM 0 H LEU A 58 -7.173 4.038 -15.304 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.483 6.011 -16.601 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -4.958 3.268 -15.410 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -3.716 4.200 -16.223 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.221 4.992 -13.699 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.002 4.855 -12.590 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.511 3.295 -13.278 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.290 4.281 -14.116 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.742 6.996 -13.586 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.084 6.584 -15.188 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.801 7.020 -15.016 1.00 0.00 H new ATOM 577 N THR A 59 -6.577 3.437 -18.284 1.00 0.00 N ATOM 578 CA THR A 59 -6.701 2.894 -19.657 1.00 0.00 C ATOM 579 C THR A 59 -7.770 3.664 -20.461 1.00 0.00 C ATOM 580 O THR A 59 -7.995 3.357 -21.631 1.00 0.00 O ATOM 581 CB THR A 59 -7.018 1.359 -19.654 1.00 0.00 C ATOM 582 OG1 THR A 59 -8.232 1.103 -18.927 1.00 0.00 O ATOM 583 CG2 THR A 59 -5.860 0.535 -19.051 1.00 0.00 C ATOM 0 H THR A 59 -7.226 3.023 -17.615 1.00 0.00 H new ATOM 0 HA THR A 59 -5.735 3.030 -20.143 1.00 0.00 H new ATOM 0 HB THR A 59 -7.143 1.049 -20.691 1.00 0.00 H new ATOM 0 HG1 THR A 59 -8.069 1.217 -17.967 1.00 0.00 H new ATOM 0 HG21 THR A 59 -6.120 -0.524 -19.067 1.00 0.00 H new ATOM 0 HG22 THR A 59 -4.955 0.696 -19.637 1.00 0.00 H new ATOM 0 HG23 THR A 59 -5.687 0.850 -18.022 1.00 0.00 H new ATOM 1203 N ASP A 101 -69.253 32.236 -58.327 1.00 0.00 N ATOM 1204 CA ASP A 101 -69.388 33.029 -59.565 1.00 0.00 C ATOM 1205 C ASP A 101 -70.172 32.279 -60.668 1.00 0.00 C ATOM 1206 O ASP A 101 -71.229 32.748 -61.128 1.00 0.00 O ATOM 1207 CB ASP A 101 -67.967 33.412 -60.062 1.00 0.00 C ATOM 1208 CG ASP A 101 -67.980 34.325 -61.303 1.00 0.00 C ATOM 1209 OD1 ASP A 101 -68.104 35.554 -61.140 1.00 0.00 O ATOM 1210 OD2 ASP A 101 -67.867 33.817 -62.437 1.00 0.00 O ATOM 0 HA ASP A 101 -69.966 33.926 -59.340 1.00 0.00 H new ATOM 0 HB2 ASP A 101 -67.431 33.914 -59.256 1.00 0.00 H new ATOM 0 HB3 ASP A 101 -67.414 32.502 -60.295 1.00 0.00 H new ATOM 1215 N LEU A 102 -69.659 31.095 -61.056 1.00 0.00 N ATOM 1216 CA LEU A 102 -70.276 30.260 -62.114 1.00 0.00 C ATOM 1217 C LEU A 102 -71.648 29.703 -61.658 1.00 0.00 C ATOM 1218 O LEU A 102 -72.564 29.581 -62.465 1.00 0.00 O ATOM 1219 CB LEU A 102 -69.285 29.136 -62.634 1.00 0.00 C ATOM 1220 CG LEU A 102 -68.892 27.891 -61.720 1.00 0.00 C ATOM 1221 CD1 LEU A 102 -68.509 28.291 -60.279 1.00 0.00 C ATOM 1222 CD2 LEU A 102 -69.969 26.775 -61.740 1.00 0.00 C ATOM 0 H LEU A 102 -68.814 30.691 -60.652 1.00 0.00 H new ATOM 0 HA LEU A 102 -70.473 30.899 -62.975 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -69.714 28.734 -63.552 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -68.355 29.634 -62.909 1.00 0.00 H new ATOM 0 HG LEU A 102 -67.992 27.474 -62.171 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -68.252 27.398 -59.709 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -67.652 28.964 -60.304 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -69.352 28.794 -59.805 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -69.651 25.951 -61.101 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -70.914 27.175 -61.373 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -70.100 26.414 -62.760 1.00 0.00 H new ATOM 1234 N GLN A 103 -71.770 29.398 -60.339 1.00 0.00 N ATOM 1235 CA GLN A 103 -73.034 28.942 -59.717 1.00 0.00 C ATOM 1236 C GLN A 103 -74.111 30.026 -59.829 1.00 0.00 C ATOM 1237 O GLN A 103 -75.266 29.723 -60.092 1.00 0.00 O ATOM 1238 CB GLN A 103 -72.822 28.581 -58.213 1.00 0.00 C ATOM 1239 CG GLN A 103 -71.974 27.331 -57.952 1.00 0.00 C ATOM 1240 CD GLN A 103 -72.667 26.032 -58.375 1.00 0.00 C ATOM 1241 OE1 GLN A 103 -72.443 25.586 -59.598 1.00 0.00 O flip ATOM 1242 NE2 GLN A 103 -73.416 25.438 -57.596 1.00 0.00 N flip ATOM 0 H GLN A 103 -70.993 29.462 -59.681 1.00 0.00 H new ATOM 0 HA GLN A 103 -73.360 28.050 -60.252 1.00 0.00 H new ATOM 0 HB2 GLN A 103 -72.352 29.429 -57.716 1.00 0.00 H new ATOM 0 HB3 GLN A 103 -73.798 28.441 -57.749 1.00 0.00 H new ATOM 0 HG2 GLN A 103 -71.029 27.422 -58.488 1.00 0.00 H new ATOM 0 HG3 GLN A 103 -71.734 27.278 -56.890 1.00 0.00 H new ATOM 0 HE21 GLN A 103 -73.571 25.805 -56.657 1.00 0.00 H new ATOM 0 HE22 GLN A 103 -73.881 24.579 -57.891 1.00 0.00 H new ATOM 1251 N ALA A 104 -73.683 31.287 -59.643 1.00 0.00 N ATOM 1252 CA ALA A 104 -74.567 32.458 -59.614 1.00 0.00 C ATOM 1253 C ALA A 104 -75.100 32.771 -61.017 1.00 0.00 C ATOM 1254 O ALA A 104 -76.281 33.080 -61.176 1.00 0.00 O ATOM 1255 CB ALA A 104 -73.806 33.664 -59.045 1.00 0.00 C ATOM 0 H ALA A 104 -72.700 31.521 -59.507 1.00 0.00 H new ATOM 0 HA ALA A 104 -75.421 32.240 -58.972 1.00 0.00 H new ATOM 0 HB1 ALA A 104 -74.464 34.533 -59.024 1.00 0.00 H new ATOM 0 HB2 ALA A 104 -73.471 33.438 -58.033 1.00 0.00 H new ATOM 0 HB3 ALA A 104 -72.942 33.878 -59.674 1.00 0.00 H new ATOM 1261 N ALA A 105 -74.201 32.685 -62.020 1.00 0.00 N ATOM 1262 CA ALA A 105 -74.530 32.944 -63.432 1.00 0.00 C ATOM 1263 C ALA A 105 -75.523 31.895 -63.978 1.00 0.00 C ATOM 1264 O ALA A 105 -76.510 32.248 -64.639 1.00 0.00 O ATOM 1265 CB ALA A 105 -73.242 32.973 -64.270 1.00 0.00 C ATOM 0 H ALA A 105 -73.224 32.433 -61.870 1.00 0.00 H new ATOM 0 HA ALA A 105 -75.017 33.917 -63.502 1.00 0.00 H new ATOM 0 HB1 ALA A 105 -73.491 33.165 -65.314 1.00 0.00 H new ATOM 0 HB2 ALA A 105 -72.586 33.762 -63.902 1.00 0.00 H new ATOM 0 HB3 ALA A 105 -72.734 32.012 -64.189 1.00 0.00 H new ATOM 1271 N ILE A 106 -75.247 30.608 -63.675 1.00 0.00 N ATOM 1272 CA ILE A 106 -76.111 29.477 -64.073 1.00 0.00 C ATOM 1273 C ILE A 106 -77.478 29.567 -63.364 1.00 0.00 C ATOM 1274 O ILE A 106 -78.521 29.450 -64.013 1.00 0.00 O ATOM 1275 CB ILE A 106 -75.405 28.093 -63.768 1.00 0.00 C ATOM 1276 CG1 ILE A 106 -74.127 27.914 -64.662 1.00 0.00 C ATOM 1277 CG2 ILE A 106 -76.377 26.885 -63.928 1.00 0.00 C ATOM 1278 CD1 ILE A 106 -74.383 27.909 -66.167 1.00 0.00 C ATOM 0 H ILE A 106 -74.420 30.325 -63.149 1.00 0.00 H new ATOM 0 HA ILE A 106 -76.279 29.536 -65.148 1.00 0.00 H new ATOM 0 HB ILE A 106 -75.096 28.111 -62.723 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -73.426 28.716 -64.431 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -73.640 26.978 -64.389 1.00 0.00 H new ATOM 0 HG21 ILE A 106 -75.846 25.959 -63.708 1.00 0.00 H new ATOM 0 HG22 ILE A 106 -77.213 26.997 -63.237 1.00 0.00 H new ATOM 0 HG23 ILE A 106 -76.753 26.854 -64.951 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -73.439 27.780 -66.696 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -75.055 27.089 -66.419 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -74.838 28.855 -66.462 1.00 0.00 H new ATOM 1290 N ALA A 107 -77.448 29.830 -62.043 1.00 0.00 N ATOM 1291 CA ALA A 107 -78.664 29.954 -61.205 1.00 0.00 C ATOM 1292 C ALA A 107 -79.561 31.116 -61.689 1.00 0.00 C ATOM 1293 O ALA A 107 -80.790 31.015 -61.673 1.00 0.00 O ATOM 1294 CB ALA A 107 -78.270 30.137 -59.725 1.00 0.00 C ATOM 0 H ALA A 107 -76.581 29.963 -61.523 1.00 0.00 H new ATOM 0 HA ALA A 107 -79.243 29.035 -61.300 1.00 0.00 H new ATOM 0 HB1 ALA A 107 -79.170 30.227 -59.117 1.00 0.00 H new ATOM 0 HB2 ALA A 107 -77.693 29.274 -59.393 1.00 0.00 H new ATOM 0 HB3 ALA A 107 -77.668 31.039 -59.618 1.00 0.00 H new ATOM 1300 N LEU A 108 -78.908 32.200 -62.156 1.00 0.00 N ATOM 1301 CA LEU A 108 -79.588 33.376 -62.727 1.00 0.00 C ATOM 1302 C LEU A 108 -80.288 32.960 -64.036 1.00 0.00 C ATOM 1303 O LEU A 108 -81.455 33.252 -64.228 1.00 0.00 O ATOM 1304 CB LEU A 108 -78.545 34.534 -62.953 1.00 0.00 C ATOM 1305 CG LEU A 108 -79.094 36.006 -63.114 1.00 0.00 C ATOM 1306 CD1 LEU A 108 -77.955 37.044 -62.965 1.00 0.00 C ATOM 1307 CD2 LEU A 108 -79.843 36.229 -64.452 1.00 0.00 C ATOM 0 H LEU A 108 -77.891 32.282 -62.147 1.00 0.00 H new ATOM 0 HA LEU A 108 -80.347 33.753 -62.041 1.00 0.00 H new ATOM 0 HB2 LEU A 108 -77.851 34.527 -62.113 1.00 0.00 H new ATOM 0 HB3 LEU A 108 -77.967 34.294 -63.846 1.00 0.00 H new ATOM 0 HG LEU A 108 -79.818 36.148 -62.311 1.00 0.00 H new ATOM 0 HD11 LEU A 108 -78.361 38.049 -63.080 1.00 0.00 H new ATOM 0 HD12 LEU A 108 -77.501 36.947 -61.979 1.00 0.00 H new ATOM 0 HD13 LEU A 108 -77.200 36.868 -63.731 1.00 0.00 H new ATOM 0 HD21 LEU A 108 -80.196 37.259 -64.504 1.00 0.00 H new ATOM 0 HD22 LEU A 108 -79.167 36.035 -65.284 1.00 0.00 H new ATOM 0 HD23 LEU A 108 -80.694 35.550 -64.510 1.00 0.00 H new ATOM 1319 N SER A 109 -79.559 32.238 -64.906 1.00 0.00 N ATOM 1320 CA SER A 109 -80.066 31.799 -66.226 1.00 0.00 C ATOM 1321 C SER A 109 -81.172 30.721 -66.119 1.00 0.00 C ATOM 1322 O SER A 109 -81.974 30.565 -67.046 1.00 0.00 O ATOM 1323 CB SER A 109 -78.888 31.260 -67.068 1.00 0.00 C ATOM 1324 OG SER A 109 -77.863 32.236 -67.207 1.00 0.00 O ATOM 0 H SER A 109 -78.602 31.941 -64.717 1.00 0.00 H new ATOM 0 HA SER A 109 -80.518 32.666 -66.707 1.00 0.00 H new ATOM 0 HB2 SER A 109 -78.480 30.366 -66.596 1.00 0.00 H new ATOM 0 HB3 SER A 109 -79.248 30.965 -68.054 1.00 0.00 H new ATOM 0 HG SER A 109 -77.357 32.300 -66.370 1.00 0.00 H new ATOM 1330 N LEU A 110 -81.185 29.970 -65.001 1.00 0.00 N ATOM 1331 CA LEU A 110 -82.171 28.893 -64.760 1.00 0.00 C ATOM 1332 C LEU A 110 -83.488 29.453 -64.188 1.00 0.00 C ATOM 1333 O LEU A 110 -84.579 29.072 -64.642 1.00 0.00 O ATOM 1334 CB LEU A 110 -81.559 27.773 -63.847 1.00 0.00 C ATOM 1335 CG LEU A 110 -80.965 26.533 -64.608 1.00 0.00 C ATOM 1336 CD1 LEU A 110 -82.073 25.773 -65.379 1.00 0.00 C ATOM 1337 CD2 LEU A 110 -79.805 26.935 -65.559 1.00 0.00 C ATOM 0 H LEU A 110 -80.516 30.090 -64.241 1.00 0.00 H new ATOM 0 HA LEU A 110 -82.416 28.435 -65.718 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -80.771 28.215 -63.237 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -82.332 27.422 -63.163 1.00 0.00 H new ATOM 0 HG LEU A 110 -80.549 25.863 -63.856 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -81.636 24.919 -65.897 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -82.830 25.423 -64.677 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -82.534 26.441 -66.106 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -79.424 26.047 -66.064 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -80.172 27.645 -66.300 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -79.004 27.395 -64.981 1.00 0.00 H new