USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 3 THR OG1 : rot -65:sc= 0.0385 USER MOD Set 1.2: A 6 HIS : no HE2:sc= -0.938 K(o=-0.9,f=-1.9) USER MOD Single : A 1 ASN : amide:sc= 0.141 K(o=0.14,f=-3.7!) USER MOD Single : A 1 ASN N :NH3+ 168:sc= 0.21 (180deg=0.167) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0135 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -11.249 -6.534 -3.310 1.00 0.00 N ATOM 2 CA ASN A 1 -9.950 -6.122 -3.872 1.00 0.00 C ATOM 3 C ASN A 1 -8.867 -6.189 -2.786 1.00 0.00 C ATOM 4 O ASN A 1 -8.939 -5.403 -1.844 1.00 0.00 O ATOM 5 CB ASN A 1 -10.041 -4.682 -4.418 1.00 0.00 C ATOM 6 CG ASN A 1 -10.849 -4.612 -5.711 1.00 0.00 C ATOM 7 OD1 ASN A 1 -11.766 -5.403 -5.921 1.00 0.00 O ATOM 8 ND2 ASN A 1 -10.513 -3.658 -6.581 1.00 0.00 N ATOM 0 H1 ASN A 1 -12.008 -6.296 -3.980 1.00 0.00 H new ATOM 0 H2 ASN A 1 -11.245 -7.560 -3.142 1.00 0.00 H new ATOM 0 H3 ASN A 1 -11.412 -6.036 -2.411 1.00 0.00 H new ATOM 0 HA ASN A 1 -9.690 -6.798 -4.686 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -10.500 -4.038 -3.668 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.037 -4.298 -4.597 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -11.024 -3.565 -7.459 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -9.745 -3.021 -6.368 1.00 0.00 H new ATOM 17 N SER A 2 -7.863 -7.084 -2.894 1.00 0.00 N ATOM 18 CA SER A 2 -6.724 -7.112 -1.977 1.00 0.00 C ATOM 19 C SER A 2 -6.070 -5.729 -1.838 1.00 0.00 C ATOM 20 O SER A 2 -5.618 -5.370 -0.756 1.00 0.00 O ATOM 21 CB SER A 2 -5.702 -8.127 -2.505 1.00 0.00 C ATOM 22 OG SER A 2 -4.587 -8.190 -1.642 1.00 0.00 O ATOM 0 H SER A 2 -7.827 -7.801 -3.619 1.00 0.00 H new ATOM 0 HA SER A 2 -7.076 -7.402 -0.987 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.164 -9.111 -2.586 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.380 -7.842 -3.507 1.00 0.00 H new ATOM 0 HG SER A 2 -3.942 -8.842 -1.988 1.00 0.00 H new ATOM 28 N THR A 3 -6.042 -4.944 -2.918 1.00 0.00 N ATOM 29 CA THR A 3 -5.470 -3.609 -2.966 1.00 0.00 C ATOM 30 C THR A 3 -6.141 -2.631 -2.000 1.00 0.00 C ATOM 31 O THR A 3 -5.500 -1.665 -1.584 1.00 0.00 O ATOM 32 CB THR A 3 -5.590 -3.146 -4.431 1.00 0.00 C ATOM 33 OG1 THR A 3 -4.581 -3.789 -5.182 1.00 0.00 O ATOM 34 CG2 THR A 3 -5.420 -1.638 -4.587 1.00 0.00 C ATOM 0 H THR A 3 -6.433 -5.238 -3.813 1.00 0.00 H new ATOM 0 HA THR A 3 -4.430 -3.633 -2.639 1.00 0.00 H new ATOM 0 HB THR A 3 -6.589 -3.404 -4.781 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.701 -3.481 -4.879 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.514 -1.368 -5.639 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.189 -1.124 -4.010 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.436 -1.343 -4.223 1.00 0.00 H new ATOM 42 N THR A 4 -7.396 -2.874 -1.604 1.00 0.00 N ATOM 43 CA THR A 4 -8.052 -2.048 -0.601 1.00 0.00 C ATOM 44 C THR A 4 -7.294 -2.146 0.723 1.00 0.00 C ATOM 45 O THR A 4 -7.305 -1.192 1.499 1.00 0.00 O ATOM 46 CB THR A 4 -9.510 -2.509 -0.443 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.145 -2.476 -1.703 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.287 -1.594 0.510 1.00 0.00 C ATOM 0 H THR A 4 -7.971 -3.635 -1.966 1.00 0.00 H new ATOM 0 HA THR A 4 -8.050 -1.004 -0.915 1.00 0.00 H new ATOM 0 HB THR A 4 -9.501 -3.519 -0.033 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.075 -2.771 -1.609 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.314 -1.949 0.599 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.813 -1.605 1.492 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.287 -0.577 0.118 1.00 0.00 H new ATOM 56 N PHE A 5 -6.602 -3.269 0.964 1.00 0.00 N ATOM 57 CA PHE A 5 -5.786 -3.406 2.152 1.00 0.00 C ATOM 58 C PHE A 5 -4.605 -2.466 2.104 1.00 0.00 C ATOM 59 O PHE A 5 -4.451 -1.649 3.014 1.00 0.00 O ATOM 60 CB PHE A 5 -5.332 -4.865 2.357 1.00 0.00 C ATOM 61 CG PHE A 5 -4.351 -4.940 3.516 1.00 0.00 C ATOM 62 CD1 PHE A 5 -4.813 -4.596 4.801 1.00 0.00 C ATOM 63 CD2 PHE A 5 -2.963 -4.925 3.260 1.00 0.00 C ATOM 64 CE1 PHE A 5 -3.912 -4.234 5.813 1.00 0.00 C ATOM 65 CE2 PHE A 5 -2.062 -4.558 4.272 1.00 0.00 C ATOM 66 CZ PHE A 5 -2.532 -4.217 5.552 1.00 0.00 C ATOM 0 H PHE A 5 -6.599 -4.083 0.350 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.398 -3.132 3.011 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.195 -5.500 2.557 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.864 -5.241 1.447 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.873 -4.611 5.009 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.593 -5.197 2.282 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.279 -3.968 6.793 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.002 -4.538 4.066 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.836 -3.943 6.331 1.00 0.00 H new ATOM 76 N HIS A 6 -3.765 -2.580 1.076 1.00 0.00 N ATOM 77 CA HIS A 6 -2.454 -1.964 1.241 1.00 0.00 C ATOM 78 C HIS A 6 -2.469 -0.462 1.017 1.00 0.00 C ATOM 79 O HIS A 6 -1.527 0.215 1.404 1.00 0.00 O ATOM 80 CB HIS A 6 -1.368 -2.568 0.351 1.00 0.00 C ATOM 81 CG HIS A 6 -1.778 -2.796 -1.074 1.00 0.00 C ATOM 82 ND1 HIS A 6 -1.462 -3.966 -1.764 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.300 -1.889 -1.944 1.00 0.00 C ATOM 84 CE1 HIS A 6 -1.769 -3.699 -3.036 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.257 -2.458 -3.201 1.00 0.00 N ATOM 0 H HIS A 6 -3.946 -3.052 0.190 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.209 -2.176 2.282 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.500 -1.909 0.364 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.053 -3.519 0.780 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -1.081 -4.832 -1.382 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.677 -0.908 -1.697 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.639 -4.404 -3.844 1.00 0.00 H new ATOM 94 N GLN A 7 -3.563 0.049 0.477 1.00 0.00 N ATOM 95 CA GLN A 7 -3.927 1.450 0.345 1.00 0.00 C ATOM 96 C GLN A 7 -3.582 2.161 1.654 1.00 0.00 C ATOM 97 O GLN A 7 -3.120 3.281 1.634 1.00 0.00 O ATOM 98 CB GLN A 7 -5.456 1.584 0.059 1.00 0.00 C ATOM 99 CG GLN A 7 -5.719 2.383 -1.203 1.00 0.00 C ATOM 100 CD GLN A 7 -7.062 3.110 -1.172 1.00 0.00 C ATOM 101 OE1 GLN A 7 -7.124 4.307 -1.441 1.00 0.00 O ATOM 102 NE2 GLN A 7 -8.142 2.396 -0.845 1.00 0.00 N ATOM 0 H GLN A 7 -4.282 -0.560 0.086 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.380 1.899 -0.484 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.897 0.592 -0.039 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.944 2.068 0.905 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.920 3.111 -1.340 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.692 1.714 -2.063 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.051 1.404 -0.628 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.058 2.843 -0.812 1.00 0.00 H new ATOM 111 N ALA A 8 -3.825 1.499 2.783 1.00 0.00 N ATOM 112 CA ALA A 8 -3.861 1.993 4.136 1.00 0.00 C ATOM 113 C ALA A 8 -2.608 1.741 4.930 1.00 0.00 C ATOM 114 O ALA A 8 -2.747 1.516 6.133 1.00 0.00 O ATOM 115 CB ALA A 8 -4.986 1.226 4.820 1.00 0.00 C ATOM 0 H ALA A 8 -4.021 0.498 2.757 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.988 3.075 4.096 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.071 1.552 5.857 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.925 1.418 4.301 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.768 0.158 4.792 1.00 0.00 H new ATOM 121 N LEU A 9 -1.414 1.704 4.329 1.00 0.00 N ATOM 122 CA LEU A 9 -0.356 1.069 5.108 1.00 0.00 C ATOM 123 C LEU A 9 -0.078 1.906 6.346 1.00 0.00 C ATOM 124 O LEU A 9 0.003 1.410 7.467 1.00 0.00 O ATOM 125 CB LEU A 9 0.910 0.849 4.277 1.00 0.00 C ATOM 126 CG LEU A 9 1.040 -0.555 3.642 1.00 0.00 C ATOM 127 CD1 LEU A 9 1.933 -1.499 4.445 1.00 0.00 C ATOM 128 CD2 LEU A 9 -0.240 -1.365 3.529 1.00 0.00 C ATOM 0 H LEU A 9 -1.172 2.064 3.406 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.691 0.079 5.417 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.939 1.595 3.482 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.778 1.026 4.912 1.00 0.00 H new ATOM 0 HG LEU A 9 1.429 -0.278 2.662 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.982 -2.467 3.945 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.935 -1.077 4.518 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.520 -1.628 5.445 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.021 -2.329 3.069 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.659 -1.524 4.523 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.960 -0.824 2.914 1.00 0.00 H new ATOM 140 N LEU A 10 -0.050 3.194 6.063 1.00 0.00 N ATOM 141 CA LEU A 10 -0.099 4.320 6.982 1.00 0.00 C ATOM 142 C LEU A 10 -0.942 5.475 6.436 1.00 0.00 C ATOM 143 O LEU A 10 -1.020 6.520 7.079 1.00 0.00 O ATOM 144 CB LEU A 10 1.331 4.830 7.220 1.00 0.00 C ATOM 145 CG LEU A 10 2.304 3.740 7.685 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.729 4.303 7.689 1.00 0.00 C ATOM 147 CD2 LEU A 10 1.977 3.270 9.110 1.00 0.00 C ATOM 0 H LEU A 10 0.013 3.510 5.095 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.558 3.973 7.908 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.708 5.272 6.298 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.305 5.624 7.966 1.00 0.00 H new ATOM 0 HG LEU A 10 2.214 2.897 7.000 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.424 3.531 8.019 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.996 4.625 6.682 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.782 5.154 8.368 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.685 2.497 9.410 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.048 4.114 9.797 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.965 2.865 9.136 1.00 0.00 H new ATOM 159 N ASP A 11 -1.553 5.300 5.258 1.00 0.00 N ATOM 160 CA ASP A 11 -2.099 6.412 4.457 1.00 0.00 C ATOM 161 C ASP A 11 -2.554 5.916 3.080 1.00 0.00 C ATOM 162 O ASP A 11 -1.756 5.222 2.467 1.00 0.00 O ATOM 163 CB ASP A 11 -1.023 7.468 4.196 1.00 0.00 C ATOM 164 CG ASP A 11 -1.577 8.722 3.525 1.00 0.00 C ATOM 165 OD1 ASP A 11 -1.956 9.662 4.219 1.00 0.00 O ATOM 166 OD2 ASP A 11 -1.603 8.709 2.160 1.00 0.00 O ATOM 0 H ASP A 11 -1.685 4.384 4.829 1.00 0.00 H new ATOM 0 HA ASP A 11 -2.933 6.828 5.022 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.554 7.744 5.141 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.244 7.038 3.567 1.00 0.00 H new ATOM 172 N PRO A 12 -3.728 6.319 2.546 1.00 0.00 N ATOM 173 CA PRO A 12 -4.275 5.945 1.229 1.00 0.00 C ATOM 174 C PRO A 12 -3.297 5.723 0.099 1.00 0.00 C ATOM 175 O PRO A 12 -3.606 4.844 -0.698 1.00 0.00 O ATOM 176 CB PRO A 12 -5.266 7.057 0.899 1.00 0.00 C ATOM 177 CG PRO A 12 -5.850 7.385 2.265 1.00 0.00 C ATOM 178 CD PRO A 12 -4.671 7.207 3.217 1.00 0.00 C ATOM 0 HA PRO A 12 -4.714 4.951 1.313 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.775 7.920 0.449 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.032 6.725 0.198 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.242 8.402 2.299 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.673 6.717 2.519 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.207 8.167 3.443 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.999 6.780 4.165 1.00 0.00 H new ATOM 186 N ARG A 13 -2.159 6.415 -0.041 1.00 0.00 N ATOM 187 CA ARG A 13 -1.215 5.757 -0.935 1.00 0.00 C ATOM 188 C ARG A 13 0.247 5.990 -0.559 1.00 0.00 C ATOM 189 O ARG A 13 1.104 6.202 -1.415 1.00 0.00 O ATOM 190 CB ARG A 13 -1.477 6.128 -2.412 1.00 0.00 C ATOM 191 CG ARG A 13 -2.890 6.574 -2.837 1.00 0.00 C ATOM 192 CD ARG A 13 -2.864 7.240 -4.219 1.00 0.00 C ATOM 193 NE ARG A 13 -2.350 6.334 -5.247 1.00 0.00 N ATOM 194 CZ ARG A 13 -2.453 6.579 -6.562 1.00 0.00 C ATOM 195 NH1 ARG A 13 -2.889 7.763 -7.017 1.00 0.00 N ATOM 196 NH2 ARG A 13 -2.126 5.618 -7.429 1.00 0.00 N ATOM 0 H ARG A 13 -1.895 7.303 0.386 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.392 4.688 -0.813 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.787 6.929 -2.676 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.209 5.264 -3.020 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.557 5.712 -2.857 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.292 7.270 -2.101 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.871 7.561 -4.487 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.244 8.135 -4.180 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.891 5.473 -4.949 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.150 8.498 -6.359 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.960 7.929 -8.021 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.803 4.712 -7.089 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.199 5.789 -8.432 1.00 0.00 H new ATOM 210 N VAL A 14 0.541 5.782 0.725 1.00 0.00 N ATOM 211 CA VAL A 14 1.900 5.447 1.145 1.00 0.00 C ATOM 212 C VAL A 14 2.252 4.056 0.601 1.00 0.00 C ATOM 213 O VAL A 14 3.414 3.757 0.357 1.00 0.00 O ATOM 214 CB VAL A 14 2.017 5.500 2.655 1.00 0.00 C ATOM 215 CG1 VAL A 14 1.102 4.507 3.336 1.00 0.00 C ATOM 216 CG2 VAL A 14 3.459 5.178 3.055 1.00 0.00 C ATOM 0 H VAL A 14 -0.137 5.839 1.485 1.00 0.00 H new ATOM 0 HA VAL A 14 2.606 6.174 0.744 1.00 0.00 H new ATOM 0 HB VAL A 14 1.728 6.502 2.971 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.222 4.583 4.417 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.067 4.724 3.070 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.356 3.497 3.013 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.552 5.214 4.140 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.721 4.181 2.701 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.132 5.910 2.609 1.00 0.00 H new ATOM 226 N ARG A 15 1.217 3.237 0.412 1.00 0.00 N ATOM 227 CA ARG A 15 1.191 1.889 -0.148 1.00 0.00 C ATOM 228 C ARG A 15 2.280 1.687 -1.225 1.00 0.00 C ATOM 229 O ARG A 15 2.988 0.687 -1.174 1.00 0.00 O ATOM 230 CB ARG A 15 -0.221 1.613 -0.710 1.00 0.00 C ATOM 231 CG ARG A 15 -0.637 2.483 -1.876 1.00 0.00 C ATOM 232 CD ARG A 15 -0.340 1.840 -3.230 1.00 0.00 C ATOM 233 NE ARG A 15 -1.490 1.112 -3.782 1.00 0.00 N ATOM 234 CZ ARG A 15 -2.601 1.679 -4.288 1.00 0.00 C ATOM 235 NH1 ARG A 15 -2.863 2.980 -4.102 1.00 0.00 N ATOM 236 NH2 ARG A 15 -3.456 0.935 -4.999 1.00 0.00 N ATOM 0 H ARG A 15 0.278 3.535 0.676 1.00 0.00 H new ATOM 0 HA ARG A 15 1.414 1.173 0.643 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.272 0.569 -1.021 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.945 1.742 0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.704 2.692 -1.805 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.119 3.440 -1.812 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.034 2.613 -3.934 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.501 1.154 -3.124 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.443 0.093 -3.782 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.215 3.560 -3.569 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.711 3.391 -4.494 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.264 -0.055 -5.154 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.300 1.357 -5.386 1.00 0.00 H new ATOM 250 N GLY A 16 2.439 2.615 -2.183 1.00 0.00 N ATOM 251 CA GLY A 16 3.426 2.546 -3.255 1.00 0.00 C ATOM 252 C GLY A 16 4.867 2.434 -2.733 1.00 0.00 C ATOM 253 O GLY A 16 5.663 1.661 -3.263 1.00 0.00 O ATOM 0 H GLY A 16 1.864 3.456 -2.228 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.207 1.687 -3.890 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.339 3.435 -3.880 1.00 0.00 H new ATOM 257 N LEU A 17 5.176 3.178 -1.666 1.00 0.00 N ATOM 258 CA LEU A 17 6.385 3.118 -0.858 1.00 0.00 C ATOM 259 C LEU A 17 6.435 1.890 0.033 1.00 0.00 C ATOM 260 O LEU A 17 7.172 1.920 1.020 1.00 0.00 O ATOM 261 CB LEU A 17 6.463 4.372 0.042 1.00 0.00 C ATOM 262 CG LEU A 17 7.650 5.293 -0.211 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.612 6.314 0.922 1.00 0.00 C ATOM 264 CD2 LEU A 17 8.996 4.554 -0.171 1.00 0.00 C ATOM 0 H LEU A 17 4.533 3.892 -1.323 1.00 0.00 H new ATOM 0 HA LEU A 17 7.226 3.069 -1.549 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.546 4.947 -0.087 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.493 4.049 1.083 1.00 0.00 H new ATOM 0 HG LEU A 17 7.573 5.735 -1.204 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.439 7.015 0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.668 6.859 0.890 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.701 5.799 1.879 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.805 5.261 -0.358 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.132 4.098 0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.008 3.778 -0.936 1.00 0.00 H new ATOM 276 N TYR A 18 5.684 0.823 -0.270 1.00 0.00 N ATOM 277 CA TYR A 18 5.509 -0.173 0.772 1.00 0.00 C ATOM 278 C TYR A 18 5.428 -1.580 0.217 1.00 0.00 C ATOM 279 O TYR A 18 4.915 -2.480 0.880 1.00 0.00 O ATOM 280 CB TYR A 18 4.241 0.230 1.546 1.00 0.00 C ATOM 281 CG TYR A 18 4.474 0.394 3.028 1.00 0.00 C ATOM 282 CD1 TYR A 18 5.487 -0.325 3.689 1.00 0.00 C ATOM 283 CD2 TYR A 18 4.020 1.599 3.579 1.00 0.00 C ATOM 284 CE1 TYR A 18 6.130 0.236 4.802 1.00 0.00 C ATOM 285 CE2 TYR A 18 4.649 2.159 4.696 1.00 0.00 C ATOM 286 CZ TYR A 18 5.717 1.482 5.307 1.00 0.00 C ATOM 287 OH TYR A 18 6.361 2.043 6.370 1.00 0.00 O ATOM 0 H TYR A 18 5.222 0.640 -1.161 1.00 0.00 H new ATOM 0 HA TYR A 18 6.373 -0.195 1.436 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.858 1.166 1.140 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.471 -0.525 1.387 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.769 -1.307 3.340 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.173 2.102 3.136 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.946 -0.291 5.274 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.315 3.109 5.087 1.00 0.00 H new ATOM 0 HH TYR A 18 5.946 2.904 6.587 1.00 0.00 H new ATOM 297 N PHE A 19 6.025 -1.776 -0.960 1.00 0.00 N ATOM 298 CA PHE A 19 6.254 -3.089 -1.508 1.00 0.00 C ATOM 299 C PHE A 19 7.692 -3.199 -2.035 1.00 0.00 C ATOM 300 O PHE A 19 7.912 -3.253 -3.243 1.00 0.00 O ATOM 301 CB PHE A 19 5.199 -3.344 -2.592 1.00 0.00 C ATOM 302 CG PHE A 19 3.856 -2.654 -2.398 1.00 0.00 C ATOM 303 CD1 PHE A 19 2.934 -3.126 -1.442 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.492 -1.566 -3.215 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.619 -2.654 -1.453 1.00 0.00 C ATOM 306 CE2 PHE A 19 2.155 -1.156 -3.285 1.00 0.00 C ATOM 307 CZ PHE A 19 1.216 -1.695 -2.396 1.00 0.00 C ATOM 0 H PHE A 19 6.360 -1.017 -1.553 1.00 0.00 H new ATOM 0 HA PHE A 19 6.151 -3.858 -0.743 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.610 -3.030 -3.551 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.026 -4.418 -2.656 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.243 -3.850 -0.703 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.246 -1.047 -3.789 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.908 -3.029 -0.732 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.849 -0.427 -4.021 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.186 -1.374 -2.436 1.00 0.00 H new ATOM 317 N PRO A 20 8.682 -3.259 -1.125 1.00 0.00 N ATOM 318 CA PRO A 20 10.073 -3.575 -1.437 1.00 0.00 C ATOM 319 C PRO A 20 10.228 -4.847 -2.279 1.00 0.00 C ATOM 320 O PRO A 20 9.352 -5.711 -2.296 1.00 0.00 O ATOM 321 CB PRO A 20 10.770 -3.747 -0.086 1.00 0.00 C ATOM 322 CG PRO A 20 9.955 -2.869 0.857 1.00 0.00 C ATOM 323 CD PRO A 20 8.539 -2.926 0.286 1.00 0.00 C ATOM 0 HA PRO A 20 10.508 -2.777 -2.039 1.00 0.00 H new ATOM 0 HB2 PRO A 20 10.768 -4.789 0.235 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.811 -3.428 -0.130 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.988 -3.244 1.880 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.335 -1.848 0.880 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.940 -3.675 0.804 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.030 -1.970 0.411 1.00 0.00 H new ATOM 331 N ALA A 21 11.377 -4.969 -2.954 1.00 0.00 N ATOM 332 CA ALA A 21 11.709 -6.108 -3.802 1.00 0.00 C ATOM 333 C ALA A 21 12.282 -7.241 -2.948 1.00 0.00 C ATOM 334 O ALA A 21 13.421 -7.667 -3.132 1.00 0.00 O ATOM 335 CB ALA A 21 12.716 -5.650 -4.857 1.00 0.00 C ATOM 0 H ALA A 21 12.112 -4.263 -2.922 1.00 0.00 H new ATOM 0 HA ALA A 21 10.816 -6.485 -4.300 1.00 0.00 H new ATOM 0 HB1 ALA A 21 12.976 -6.490 -5.501 1.00 0.00 H new ATOM 0 HB2 ALA A 21 12.276 -4.854 -5.458 1.00 0.00 H new ATOM 0 HB3 ALA A 21 13.615 -5.278 -4.365 1.00 0.00 H new ATOM 341 N GLY A 22 11.469 -7.723 -2.008 1.00 0.00 N ATOM 342 CA GLY A 22 11.825 -8.799 -1.097 1.00 0.00 C ATOM 343 C GLY A 22 10.763 -8.945 -0.012 1.00 0.00 C ATOM 344 O GLY A 22 10.161 -10.009 0.123 1.00 0.00 O ATOM 0 H GLY A 22 10.525 -7.365 -1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.923 -9.734 -1.648 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.794 -8.594 -0.642 1.00 0.00 H new ATOM 348 N GLY A 23 10.548 -7.871 0.758 1.00 0.00 N ATOM 349 CA GLY A 23 9.561 -7.805 1.824 1.00 0.00 C ATOM 350 C GLY A 23 8.842 -6.464 1.753 1.00 0.00 C ATOM 351 O GLY A 23 8.998 -5.677 2.713 1.00 0.00 O ATOM 352 OXT GLY A 23 8.157 -6.243 0.730 1.00 0.00 O ATOM 0 H GLY A 23 11.074 -7.004 0.647 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.845 -8.621 1.725 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.046 -7.921 2.793 1.00 0.00 H new TER 356 GLY A 23