USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 318 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 Single : A 1 GLY N :NH3+ 171:sc= -0.0132 (180deg=-0.106) USER MOD Single : A 4 MET CE :methyl -171:sc= 0 (180deg=-0.157) USER MOD Single : A 17 ASN : amide:sc= -1.32 X(o=-1.3,f=-0.93) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot -50:sc= -1.53 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.255 X(o=-0.26,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.73 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.847 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0.182 X(o=0.18,f=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.577 18.962 -14.433 1.00 0.00 N ATOM 2 CA GLY A 1 8.687 20.156 -14.469 1.00 0.00 C ATOM 3 C GLY A 1 7.284 19.847 -13.987 1.00 0.00 C ATOM 4 O GLY A 1 6.312 20.427 -14.470 1.00 0.00 O ATOM 0 H1 GLY A 1 10.474 19.183 -14.911 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.767 18.700 -13.445 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.113 18.168 -14.918 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.116 20.944 -13.849 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.641 20.541 -15.488 1.00 0.00 H new ATOM 10 N ARG A 2 7.178 18.931 -13.029 1.00 0.00 N ATOM 11 CA ARG A 2 5.883 18.546 -12.479 1.00 0.00 C ATOM 12 C ARG A 2 5.985 18.287 -10.978 1.00 0.00 C ATOM 13 O ARG A 2 7.042 17.908 -10.475 1.00 0.00 O ATOM 14 CB ARG A 2 5.352 17.300 -13.194 1.00 0.00 C ATOM 15 CG ARG A 2 4.081 17.553 -13.992 1.00 0.00 C ATOM 16 CD ARG A 2 2.870 16.913 -13.331 1.00 0.00 C ATOM 17 NE ARG A 2 1.703 17.793 -13.359 1.00 0.00 N ATOM 18 CZ ARG A 2 0.607 17.596 -12.629 1.00 0.00 C ATOM 19 NH1 ARG A 2 0.525 16.553 -11.813 1.00 0.00 N ATOM 20 NH2 ARG A 2 -0.408 18.444 -12.716 1.00 0.00 N ATOM 0 H ARG A 2 7.973 18.442 -12.618 1.00 0.00 H new ATOM 0 HA ARG A 2 5.187 19.370 -12.639 1.00 0.00 H new ATOM 0 HB2 ARG A 2 6.123 16.919 -13.864 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.159 16.522 -12.456 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.919 18.627 -14.089 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.198 17.156 -15.000 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.632 15.978 -13.838 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.111 16.663 -12.298 1.00 0.00 H new ATOM 0 HE ARG A 2 1.730 18.606 -13.974 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.304 15.898 -11.743 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.317 16.406 -11.256 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.349 19.247 -13.342 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.248 18.293 -12.157 1.00 0.00 H new ATOM 34 N ALA A 3 4.879 18.495 -10.271 1.00 0.00 N ATOM 35 CA ALA A 3 4.844 18.284 -8.828 1.00 0.00 C ATOM 36 C ALA A 3 3.794 17.245 -8.451 1.00 0.00 C ATOM 37 O ALA A 3 2.696 17.226 -9.007 1.00 0.00 O ATOM 38 CB ALA A 3 4.569 19.598 -8.112 1.00 0.00 C ATOM 0 H ALA A 3 3.996 18.809 -10.673 1.00 0.00 H new ATOM 0 HA ALA A 3 5.818 17.908 -8.515 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.545 19.428 -7.036 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.357 20.313 -8.349 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.608 19.996 -8.438 1.00 0.00 H new ATOM 44 N MET A 4 4.141 16.382 -7.501 1.00 0.00 N ATOM 45 CA MET A 4 3.230 15.338 -7.045 1.00 0.00 C ATOM 46 C MET A 4 2.897 14.371 -8.178 1.00 0.00 C ATOM 47 O MET A 4 2.353 14.768 -9.209 1.00 0.00 O ATOM 48 CB MET A 4 1.945 15.960 -6.491 1.00 0.00 C ATOM 49 CG MET A 4 1.610 15.507 -5.079 1.00 0.00 C ATOM 50 SD MET A 4 -0.136 15.108 -4.870 1.00 0.00 S ATOM 51 CE MET A 4 -0.894 16.667 -5.319 1.00 0.00 C ATOM 0 H MET A 4 5.047 16.385 -7.032 1.00 0.00 H new ATOM 0 HA MET A 4 3.726 14.779 -6.251 1.00 0.00 H new ATOM 0 HB2 MET A 4 2.043 17.046 -6.502 1.00 0.00 H new ATOM 0 HB3 MET A 4 1.115 15.708 -7.151 1.00 0.00 H new ATOM 0 HG2 MET A 4 2.210 14.632 -4.831 1.00 0.00 H new ATOM 0 HG3 MET A 4 1.885 16.292 -4.375 1.00 0.00 H new ATOM 0 HE1 MET A 4 -1.959 16.634 -5.088 1.00 0.00 H new ATOM 0 HE2 MET A 4 -0.426 17.475 -4.756 1.00 0.00 H new ATOM 0 HE3 MET A 4 -0.759 16.843 -6.386 1.00 0.00 H new ATOM 61 N GLY A 5 3.227 13.099 -7.978 1.00 0.00 N ATOM 62 CA GLY A 5 2.956 12.092 -8.988 1.00 0.00 C ATOM 63 C GLY A 5 2.743 10.715 -8.388 1.00 0.00 C ATOM 64 O GLY A 5 1.604 10.292 -8.193 1.00 0.00 O ATOM 0 H GLY A 5 3.678 12.747 -7.133 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.071 12.379 -9.555 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.787 12.054 -9.692 1.00 0.00 H new ATOM 68 N PRO A 6 3.830 9.987 -8.082 1.00 0.00 N ATOM 69 CA PRO A 6 3.745 8.643 -7.496 1.00 0.00 C ATOM 70 C PRO A 6 2.956 8.631 -6.192 1.00 0.00 C ATOM 71 O PRO A 6 2.198 9.557 -5.903 1.00 0.00 O ATOM 72 CB PRO A 6 5.209 8.269 -7.235 1.00 0.00 C ATOM 73 CG PRO A 6 5.998 9.130 -8.160 1.00 0.00 C ATOM 74 CD PRO A 6 5.226 10.414 -8.282 1.00 0.00 C ATOM 0 HA PRO A 6 3.225 7.947 -8.154 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.484 8.451 -6.196 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.387 7.212 -7.431 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.999 9.311 -7.768 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.118 8.652 -9.132 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.536 11.143 -7.533 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.369 10.879 -9.257 1.00 0.00 H new ATOM 82 N LEU A 7 3.143 7.578 -5.408 1.00 0.00 N ATOM 83 CA LEU A 7 2.453 7.443 -4.128 1.00 0.00 C ATOM 84 C LEU A 7 3.447 7.413 -2.974 1.00 0.00 C ATOM 85 O LEU A 7 4.159 6.425 -2.790 1.00 0.00 O ATOM 86 CB LEU A 7 1.595 6.165 -4.081 1.00 0.00 C ATOM 87 CG LEU A 7 1.829 5.152 -5.212 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.836 3.728 -4.670 1.00 0.00 C ATOM 89 CD2 LEU A 7 0.767 5.305 -6.289 1.00 0.00 C ATOM 0 H LEU A 7 3.767 6.803 -5.634 1.00 0.00 H new ATOM 0 HA LEU A 7 1.802 8.311 -4.027 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.776 5.665 -3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.545 6.456 -4.093 1.00 0.00 H new ATOM 0 HG LEU A 7 2.805 5.353 -5.654 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.003 3.028 -5.489 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.633 3.623 -3.934 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.877 3.513 -4.199 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.947 4.580 -7.083 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.218 5.132 -5.856 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.810 6.313 -6.701 1.00 0.00 H new ATOM 101 N PRO A 8 3.500 8.480 -2.158 1.00 0.00 N ATOM 102 CA PRO A 8 4.405 8.527 -1.010 1.00 0.00 C ATOM 103 C PRO A 8 4.271 7.265 -0.169 1.00 0.00 C ATOM 104 O PRO A 8 3.213 6.634 -0.160 1.00 0.00 O ATOM 105 CB PRO A 8 3.927 9.752 -0.229 1.00 0.00 C ATOM 106 CG PRO A 8 3.286 10.626 -1.251 1.00 0.00 C ATOM 107 CD PRO A 8 2.678 9.700 -2.270 1.00 0.00 C ATOM 0 HA PRO A 8 5.455 8.589 -1.296 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.220 9.472 0.552 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.759 10.259 0.260 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.525 11.261 -0.798 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.019 11.287 -1.713 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.629 9.499 -2.054 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.722 10.123 -3.274 1.00 0.00 H new ATOM 115 N PRO A 9 5.335 6.861 0.542 1.00 0.00 N ATOM 116 CA PRO A 9 5.304 5.657 1.369 1.00 0.00 C ATOM 117 C PRO A 9 4.014 5.545 2.175 1.00 0.00 C ATOM 118 O PRO A 9 3.436 6.550 2.586 1.00 0.00 O ATOM 119 CB PRO A 9 6.511 5.836 2.285 1.00 0.00 C ATOM 120 CG PRO A 9 7.474 6.640 1.479 1.00 0.00 C ATOM 121 CD PRO A 9 6.645 7.536 0.592 1.00 0.00 C ATOM 0 HA PRO A 9 5.339 4.743 0.776 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.238 6.351 3.206 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.938 4.875 2.571 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.125 7.229 2.126 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.118 5.992 0.884 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.562 8.542 1.004 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.084 7.634 -0.401 1.00 0.00 H new ATOM 129 N GLY A 10 3.558 4.315 2.376 1.00 0.00 N ATOM 130 CA GLY A 10 2.325 4.086 3.104 1.00 0.00 C ATOM 131 C GLY A 10 1.237 3.569 2.189 1.00 0.00 C ATOM 132 O GLY A 10 0.487 2.661 2.547 1.00 0.00 O ATOM 0 H GLY A 10 4.022 3.469 2.046 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.501 3.369 3.906 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.999 5.014 3.573 1.00 0.00 H new ATOM 136 N TRP A 11 1.172 4.141 0.990 1.00 0.00 N ATOM 137 CA TRP A 11 0.193 3.734 -0.007 1.00 0.00 C ATOM 138 C TRP A 11 0.874 2.928 -1.106 1.00 0.00 C ATOM 139 O TRP A 11 1.884 3.356 -1.661 1.00 0.00 O ATOM 140 CB TRP A 11 -0.488 4.958 -0.626 1.00 0.00 C ATOM 141 CG TRP A 11 -1.827 4.654 -1.216 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.012 4.523 -0.551 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.117 4.441 -2.598 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.022 4.237 -1.440 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.496 4.182 -2.704 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.341 4.443 -3.757 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.112 3.929 -3.927 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -1.951 4.192 -4.969 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.323 3.939 -5.046 1.00 0.00 C ATOM 0 H TRP A 11 1.791 4.892 0.686 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.561 3.120 0.485 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.601 5.727 0.138 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.158 5.371 -1.401 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.138 4.628 0.516 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.002 4.090 -1.198 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.280 4.638 -3.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.172 3.732 -3.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.359 4.191 -5.872 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.771 3.747 -6.010 1.00 0.00 H new ATOM 160 N GLU A 12 0.326 1.759 -1.413 1.00 0.00 N ATOM 161 CA GLU A 12 0.898 0.904 -2.442 1.00 0.00 C ATOM 162 C GLU A 12 -0.183 0.067 -3.124 1.00 0.00 C ATOM 163 O GLU A 12 -0.538 -1.005 -2.647 1.00 0.00 O ATOM 164 CB GLU A 12 1.969 0.000 -1.829 1.00 0.00 C ATOM 165 CG GLU A 12 2.639 -0.923 -2.828 1.00 0.00 C ATOM 166 CD GLU A 12 3.531 -0.180 -3.806 1.00 0.00 C ATOM 167 OE1 GLU A 12 3.425 1.063 -3.880 1.00 0.00 O ATOM 168 OE2 GLU A 12 4.336 -0.840 -4.495 1.00 0.00 O ATOM 0 H GLU A 12 -0.510 1.384 -0.966 1.00 0.00 H new ATOM 0 HA GLU A 12 1.358 1.537 -3.201 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.729 0.622 -1.357 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.516 -0.601 -1.041 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.233 -1.663 -2.291 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.875 -1.468 -3.382 1.00 0.00 H new ATOM 175 N ARG A 13 -0.703 0.565 -4.242 1.00 0.00 N ATOM 176 CA ARG A 13 -1.743 -0.145 -4.982 1.00 0.00 C ATOM 177 C ARG A 13 -1.286 -0.458 -6.402 1.00 0.00 C ATOM 178 O ARG A 13 -0.991 0.449 -7.181 1.00 0.00 O ATOM 179 CB ARG A 13 -3.027 0.684 -5.023 1.00 0.00 C ATOM 180 CG ARG A 13 -4.190 -0.022 -5.705 1.00 0.00 C ATOM 181 CD ARG A 13 -4.780 0.822 -6.823 1.00 0.00 C ATOM 182 NE ARG A 13 -6.064 0.300 -7.287 1.00 0.00 N ATOM 183 CZ ARG A 13 -7.182 0.333 -6.567 1.00 0.00 C ATOM 184 NH1 ARG A 13 -7.181 0.863 -5.350 1.00 0.00 N ATOM 185 NH2 ARG A 13 -8.306 -0.163 -7.067 1.00 0.00 N ATOM 0 H ARG A 13 -0.423 1.455 -4.655 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.939 -1.085 -4.466 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.316 0.940 -4.004 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.827 1.621 -5.543 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.851 -0.976 -6.109 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.963 -0.244 -4.969 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.911 1.846 -6.473 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.080 0.857 -7.658 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.105 -0.114 -8.218 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.320 1.248 -4.962 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.041 0.885 -4.803 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.312 -0.569 -8.003 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.164 -0.138 -6.516 1.00 0.00 H new ATOM 199 N ARG A 14 -1.223 -1.745 -6.734 1.00 0.00 N ATOM 200 CA ARG A 14 -0.796 -2.167 -8.063 1.00 0.00 C ATOM 201 C ARG A 14 -1.461 -3.479 -8.465 1.00 0.00 C ATOM 202 O ARG A 14 -2.363 -3.968 -7.786 1.00 0.00 O ATOM 203 CB ARG A 14 0.728 -2.324 -8.122 1.00 0.00 C ATOM 204 CG ARG A 14 1.484 -1.476 -7.107 1.00 0.00 C ATOM 205 CD ARG A 14 1.392 -2.046 -5.697 1.00 0.00 C ATOM 206 NE ARG A 14 1.221 -3.499 -5.677 1.00 0.00 N ATOM 207 CZ ARG A 14 2.228 -4.368 -5.628 1.00 0.00 C ATOM 208 NH1 ARG A 14 3.486 -3.943 -5.653 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.978 -5.669 -5.562 1.00 0.00 N ATOM 0 H ARG A 14 -1.461 -2.510 -6.103 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.101 -1.391 -8.765 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.980 -3.372 -7.962 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.070 -2.063 -9.123 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.531 -1.408 -7.402 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.084 -0.462 -7.114 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.295 -1.785 -5.146 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.555 -1.580 -5.177 1.00 0.00 H new ATOM 0 HE ARG A 14 0.271 -3.869 -5.702 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.686 -2.944 -5.710 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.252 -4.615 -5.615 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.014 -6.003 -5.549 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.749 -6.335 -5.524 1.00 0.00 H new ATOM 223 N VAL A 15 -1.005 -4.043 -9.580 1.00 0.00 N ATOM 224 CA VAL A 15 -1.547 -5.299 -10.084 1.00 0.00 C ATOM 225 C VAL A 15 -0.640 -6.471 -9.730 1.00 0.00 C ATOM 226 O VAL A 15 0.584 -6.370 -9.813 1.00 0.00 O ATOM 227 CB VAL A 15 -1.731 -5.262 -11.615 1.00 0.00 C ATOM 228 CG1 VAL A 15 -2.650 -6.385 -12.069 1.00 0.00 C ATOM 229 CG2 VAL A 15 -2.264 -3.909 -12.067 1.00 0.00 C ATOM 0 H VAL A 15 -0.259 -3.648 -10.153 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.519 -5.432 -9.609 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.756 -5.409 -12.079 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.768 -6.343 -13.152 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.217 -7.345 -11.788 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.624 -6.273 -11.593 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.385 -3.909 -13.150 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.228 -3.721 -11.594 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.561 -3.127 -11.780 1.00 0.00 H new ATOM 239 N ASP A 16 -1.250 -7.585 -9.342 1.00 0.00 N ATOM 240 CA ASP A 16 -0.499 -8.783 -8.982 1.00 0.00 C ATOM 241 C ASP A 16 -0.321 -9.685 -10.197 1.00 0.00 C ATOM 242 O ASP A 16 -0.780 -9.363 -11.291 1.00 0.00 O ATOM 243 CB ASP A 16 -1.213 -9.544 -7.864 1.00 0.00 C ATOM 244 CG ASP A 16 -0.243 -10.253 -6.937 1.00 0.00 C ATOM 245 OD1 ASP A 16 0.937 -9.850 -6.894 1.00 0.00 O ATOM 246 OD2 ASP A 16 -0.667 -11.209 -6.255 1.00 0.00 O ATOM 0 H ASP A 16 -2.263 -7.684 -9.268 1.00 0.00 H new ATOM 0 HA ASP A 16 0.485 -8.478 -8.626 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.822 -8.849 -7.286 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.893 -10.275 -8.302 1.00 0.00 H new ATOM 251 N ASN A 17 0.349 -10.817 -9.999 1.00 0.00 N ATOM 252 CA ASN A 17 0.583 -11.763 -11.084 1.00 0.00 C ATOM 253 C ASN A 17 -0.719 -12.445 -11.499 1.00 0.00 C ATOM 254 O ASN A 17 -0.877 -13.656 -11.338 1.00 0.00 O ATOM 255 CB ASN A 17 1.614 -12.811 -10.661 1.00 0.00 C ATOM 256 CG ASN A 17 1.211 -13.541 -9.397 1.00 0.00 C ATOM 257 OD1 ASN A 17 0.546 -14.576 -9.448 1.00 0.00 O ATOM 258 ND2 ASN A 17 1.612 -13.005 -8.250 1.00 0.00 N ATOM 0 H ASN A 17 0.738 -11.100 -9.100 1.00 0.00 H new ATOM 0 HA ASN A 17 0.971 -11.211 -11.940 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.746 -13.532 -11.467 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.578 -12.326 -10.506 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.370 -13.453 -7.366 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.162 -12.146 -8.253 1.00 0.00 H new ATOM 265 N MET A 18 -1.649 -11.660 -12.033 1.00 0.00 N ATOM 266 CA MET A 18 -2.937 -12.184 -12.471 1.00 0.00 C ATOM 267 C MET A 18 -3.702 -11.142 -13.281 1.00 0.00 C ATOM 268 O MET A 18 -4.035 -11.369 -14.445 1.00 0.00 O ATOM 269 CB MET A 18 -3.770 -12.624 -11.262 1.00 0.00 C ATOM 270 CG MET A 18 -3.810 -14.131 -11.068 1.00 0.00 C ATOM 271 SD MET A 18 -5.397 -14.852 -11.532 1.00 0.00 S ATOM 272 CE MET A 18 -5.737 -15.871 -10.099 1.00 0.00 C ATOM 0 H MET A 18 -1.534 -10.656 -12.173 1.00 0.00 H new ATOM 0 HA MET A 18 -2.752 -13.048 -13.109 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.363 -12.161 -10.363 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.789 -12.254 -11.379 1.00 0.00 H new ATOM 0 HG2 MET A 18 -3.020 -14.590 -11.662 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.601 -14.364 -10.024 1.00 0.00 H new ATOM 0 HE1 MET A 18 -6.689 -16.384 -10.235 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.942 -16.607 -9.979 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.787 -15.243 -9.210 1.00 0.00 H new ATOM 282 N GLY A 19 -3.976 -9.998 -12.659 1.00 0.00 N ATOM 283 CA GLY A 19 -4.696 -8.939 -13.341 1.00 0.00 C ATOM 284 C GLY A 19 -5.423 -8.017 -12.383 1.00 0.00 C ATOM 285 O GLY A 19 -5.623 -6.838 -12.674 1.00 0.00 O ATOM 0 H GLY A 19 -3.712 -9.787 -11.697 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.996 -8.356 -13.940 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.415 -9.380 -14.031 1.00 0.00 H new ATOM 289 N ARG A 20 -5.822 -8.556 -11.236 1.00 0.00 N ATOM 290 CA ARG A 20 -6.533 -7.775 -10.230 1.00 0.00 C ATOM 291 C ARG A 20 -5.613 -6.748 -9.578 1.00 0.00 C ATOM 292 O ARG A 20 -4.399 -6.943 -9.508 1.00 0.00 O ATOM 293 CB ARG A 20 -7.122 -8.696 -9.162 1.00 0.00 C ATOM 294 CG ARG A 20 -6.093 -9.608 -8.524 1.00 0.00 C ATOM 295 CD ARG A 20 -5.448 -8.960 -7.309 1.00 0.00 C ATOM 296 NE ARG A 20 -5.399 -9.869 -6.167 1.00 0.00 N ATOM 297 CZ ARG A 20 -6.478 -10.334 -5.541 1.00 0.00 C ATOM 298 NH1 ARG A 20 -7.692 -9.980 -5.946 1.00 0.00 N ATOM 299 NH2 ARG A 20 -6.345 -11.154 -4.509 1.00 0.00 N ATOM 0 H ARG A 20 -5.665 -9.531 -10.980 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.342 -7.242 -10.731 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.590 -8.089 -8.387 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.908 -9.304 -9.610 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.568 -10.544 -8.229 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.324 -9.858 -9.255 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.437 -8.641 -7.562 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.006 -8.064 -7.036 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.483 -10.165 -5.829 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.801 -9.349 -6.740 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.516 -10.339 -5.463 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.415 -11.430 -4.193 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.172 -11.510 -4.030 1.00 0.00 H new ATOM 313 N ILE A 21 -6.199 -5.654 -9.100 1.00 0.00 N ATOM 314 CA ILE A 21 -5.432 -4.596 -8.452 1.00 0.00 C ATOM 315 C ILE A 21 -5.950 -4.332 -7.042 1.00 0.00 C ATOM 316 O ILE A 21 -7.146 -4.122 -6.841 1.00 0.00 O ATOM 317 CB ILE A 21 -5.482 -3.277 -9.253 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.386 -3.549 -10.758 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.366 -2.344 -8.807 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.573 -3.034 -11.541 1.00 0.00 C ATOM 0 H ILE A 21 -7.202 -5.477 -9.149 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.400 -4.943 -8.408 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.439 -2.794 -9.056 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.478 -3.088 -11.145 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.292 -4.623 -10.920 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.414 -1.419 -9.381 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.481 -2.120 -7.747 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.402 -2.824 -8.974 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.438 -3.261 -12.598 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.483 -3.514 -11.180 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.655 -1.955 -11.409 1.00 0.00 H new ATOM 332 N TYR A 22 -5.044 -4.336 -6.071 1.00 0.00 N ATOM 333 CA TYR A 22 -5.412 -4.090 -4.682 1.00 0.00 C ATOM 334 C TYR A 22 -4.570 -2.963 -4.102 1.00 0.00 C ATOM 335 O TYR A 22 -3.525 -2.610 -4.648 1.00 0.00 O ATOM 336 CB TYR A 22 -5.243 -5.366 -3.849 1.00 0.00 C ATOM 337 CG TYR A 22 -3.987 -6.151 -4.167 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.739 -5.532 -4.228 1.00 0.00 C ATOM 339 CD2 TYR A 22 -4.048 -7.520 -4.402 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.599 -6.254 -4.515 1.00 0.00 C ATOM 341 CE2 TYR A 22 -2.907 -8.247 -4.689 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.687 -7.609 -4.744 1.00 0.00 C ATOM 343 OH TYR A 22 -0.550 -8.330 -5.029 1.00 0.00 O ATOM 0 H TYR A 22 -4.050 -4.507 -6.220 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.460 -3.792 -4.650 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.234 -5.099 -2.792 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.110 -6.008 -4.008 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.664 -4.470 -4.048 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.002 -8.024 -4.360 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.641 -5.758 -4.560 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.972 -9.310 -4.869 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.050 -7.884 -5.744 1.00 0.00 H new ATOM 353 N TYR A 23 -5.030 -2.399 -2.995 1.00 0.00 N ATOM 354 CA TYR A 23 -4.314 -1.313 -2.343 1.00 0.00 C ATOM 355 C TYR A 23 -3.546 -1.849 -1.141 1.00 0.00 C ATOM 356 O TYR A 23 -4.022 -1.807 -0.007 1.00 0.00 O ATOM 357 CB TYR A 23 -5.303 -0.204 -1.948 1.00 0.00 C ATOM 358 CG TYR A 23 -4.887 0.641 -0.763 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.554 0.966 -0.538 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.838 1.121 0.127 1.00 0.00 C ATOM 361 CE1 TYR A 23 -3.182 1.741 0.544 1.00 0.00 C ATOM 362 CE2 TYR A 23 -5.476 1.898 1.210 1.00 0.00 C ATOM 363 CZ TYR A 23 -4.147 2.205 1.414 1.00 0.00 C ATOM 364 OH TYR A 23 -3.780 2.979 2.492 1.00 0.00 O ATOM 0 H TYR A 23 -5.895 -2.675 -2.530 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.588 -0.879 -3.031 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.451 0.451 -2.807 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.267 -0.662 -1.727 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.797 0.607 -1.220 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.880 0.883 -0.030 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.142 1.982 0.708 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.229 2.263 1.893 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.578 3.225 3.005 1.00 0.00 H new ATOM 374 N VAL A 24 -2.352 -2.366 -1.411 1.00 0.00 N ATOM 375 CA VAL A 24 -1.505 -2.928 -0.372 1.00 0.00 C ATOM 376 C VAL A 24 -0.699 -1.848 0.339 1.00 0.00 C ATOM 377 O VAL A 24 -0.473 -0.767 -0.202 1.00 0.00 O ATOM 378 CB VAL A 24 -0.554 -3.998 -0.949 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.385 -3.398 -1.980 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.231 -4.675 0.160 1.00 0.00 C ATOM 0 H VAL A 24 -1.950 -2.406 -2.347 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.164 -3.399 0.357 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.163 -4.752 -1.448 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.043 -4.175 -2.369 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.197 -2.972 -2.798 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.984 -2.615 -1.515 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.895 -5.425 -0.270 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.822 -3.931 0.694 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.459 -5.156 0.853 1.00 0.00 H new ATOM 390 N ASP A 25 -0.278 -2.147 1.562 1.00 0.00 N ATOM 391 CA ASP A 25 0.495 -1.204 2.358 1.00 0.00 C ATOM 392 C ASP A 25 1.961 -1.620 2.418 1.00 0.00 C ATOM 393 O ASP A 25 2.360 -2.405 3.279 1.00 0.00 O ATOM 394 CB ASP A 25 -0.081 -1.106 3.771 1.00 0.00 C ATOM 395 CG ASP A 25 0.371 0.148 4.494 1.00 0.00 C ATOM 396 OD1 ASP A 25 1.574 0.251 4.810 1.00 0.00 O ATOM 397 OD2 ASP A 25 -0.479 1.028 4.745 1.00 0.00 O ATOM 0 H ASP A 25 -0.460 -3.038 2.024 1.00 0.00 H new ATOM 0 HA ASP A 25 0.434 -0.225 1.882 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.170 -1.119 3.718 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.221 -1.982 4.345 1.00 0.00 H new ATOM 402 N HIS A 26 2.756 -1.091 1.497 1.00 0.00 N ATOM 403 CA HIS A 26 4.179 -1.403 1.435 1.00 0.00 C ATOM 404 C HIS A 26 4.864 -1.124 2.769 1.00 0.00 C ATOM 405 O HIS A 26 5.872 -1.747 3.104 1.00 0.00 O ATOM 406 CB HIS A 26 4.846 -0.590 0.327 1.00 0.00 C ATOM 407 CG HIS A 26 5.918 -1.337 -0.405 1.00 0.00 C ATOM 408 ND1 HIS A 26 7.262 -1.184 -0.134 1.00 0.00 N ATOM 409 CD2 HIS A 26 5.839 -2.249 -1.403 1.00 0.00 C ATOM 410 CE1 HIS A 26 7.964 -1.968 -0.935 1.00 0.00 C ATOM 411 NE2 HIS A 26 7.123 -2.625 -1.713 1.00 0.00 N ATOM 0 H HIS A 26 2.438 -0.440 0.779 1.00 0.00 H new ATOM 0 HA HIS A 26 4.282 -2.466 1.216 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.086 -0.272 -0.386 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.276 0.314 0.760 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.935 -2.613 -1.868 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.040 -2.056 -0.950 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.385 -3.303 -2.429 1.00 0.00 H new ATOM 420 N PHE A 27 4.313 -0.181 3.528 1.00 0.00 N ATOM 421 CA PHE A 27 4.874 0.180 4.824 1.00 0.00 C ATOM 422 C PHE A 27 4.764 -0.974 5.815 1.00 0.00 C ATOM 423 O PHE A 27 5.561 -1.081 6.746 1.00 0.00 O ATOM 424 CB PHE A 27 4.165 1.418 5.381 1.00 0.00 C ATOM 425 CG PHE A 27 5.107 2.497 5.832 1.00 0.00 C ATOM 426 CD1 PHE A 27 5.818 3.246 4.906 1.00 0.00 C ATOM 427 CD2 PHE A 27 5.283 2.763 7.181 1.00 0.00 C ATOM 428 CE1 PHE A 27 6.686 4.239 5.318 1.00 0.00 C ATOM 429 CE2 PHE A 27 6.150 3.756 7.597 1.00 0.00 C ATOM 430 CZ PHE A 27 6.852 4.494 6.665 1.00 0.00 C ATOM 0 H PHE A 27 3.479 0.346 3.267 1.00 0.00 H new ATOM 0 HA PHE A 27 5.931 0.405 4.681 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.502 1.822 4.616 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.538 1.120 6.221 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.692 3.051 3.851 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.737 2.188 7.915 1.00 0.00 H new ATOM 0 HE1 PHE A 27 7.234 4.815 4.587 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.278 3.954 8.651 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.530 5.270 6.989 1.00 0.00 H new ATOM 440 N THR A 28 3.773 -1.839 5.609 1.00 0.00 N ATOM 441 CA THR A 28 3.566 -2.982 6.491 1.00 0.00 C ATOM 442 C THR A 28 3.655 -4.299 5.718 1.00 0.00 C ATOM 443 O THR A 28 4.724 -4.900 5.629 1.00 0.00 O ATOM 444 CB THR A 28 2.215 -2.870 7.201 1.00 0.00 C ATOM 445 OG1 THR A 28 1.200 -2.491 6.289 1.00 0.00 O ATOM 446 CG2 THR A 28 2.215 -1.866 8.333 1.00 0.00 C ATOM 0 H THR A 28 3.104 -1.770 4.842 1.00 0.00 H new ATOM 0 HA THR A 28 4.358 -2.977 7.240 1.00 0.00 H new ATOM 0 HB THR A 28 2.023 -3.860 7.616 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.344 -2.426 6.761 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.227 -1.836 8.793 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.954 -2.159 9.079 1.00 0.00 H new ATOM 0 HG23 THR A 28 2.464 -0.879 7.944 1.00 0.00 H new ATOM 454 N ARG A 29 2.528 -4.744 5.160 1.00 0.00 N ATOM 455 CA ARG A 29 2.488 -5.991 4.397 1.00 0.00 C ATOM 456 C ARG A 29 1.056 -6.361 4.020 1.00 0.00 C ATOM 457 O ARG A 29 0.820 -6.986 2.985 1.00 0.00 O ATOM 458 CB ARG A 29 3.120 -7.134 5.196 1.00 0.00 C ATOM 459 CG ARG A 29 2.590 -7.246 6.615 1.00 0.00 C ATOM 460 CD ARG A 29 3.562 -6.657 7.624 1.00 0.00 C ATOM 461 NE ARG A 29 3.528 -7.371 8.898 1.00 0.00 N ATOM 462 CZ ARG A 29 4.146 -8.530 9.115 1.00 0.00 C ATOM 463 NH1 ARG A 29 4.847 -9.107 8.147 1.00 0.00 N ATOM 464 NH2 ARG A 29 4.063 -9.113 10.304 1.00 0.00 N ATOM 0 H ARG A 29 1.632 -4.260 5.222 1.00 0.00 H new ATOM 0 HA ARG A 29 3.060 -5.835 3.482 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.941 -8.074 4.674 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.200 -6.989 5.230 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.632 -6.731 6.688 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.407 -8.294 6.854 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.572 -6.691 7.216 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.320 -5.607 7.790 1.00 0.00 H new ATOM 0 HE ARG A 29 3.000 -6.957 9.666 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.914 -8.662 7.231 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.319 -9.995 8.319 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.526 -8.673 11.051 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.536 -10.001 10.471 1.00 0.00 H new ATOM 478 N THR A 30 0.103 -5.978 4.863 1.00 0.00 N ATOM 479 CA THR A 30 -1.302 -6.280 4.608 1.00 0.00 C ATOM 480 C THR A 30 -1.817 -5.473 3.426 1.00 0.00 C ATOM 481 O THR A 30 -1.148 -4.556 2.951 1.00 0.00 O ATOM 482 CB THR A 30 -2.151 -5.976 5.842 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.484 -6.384 7.023 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.504 -6.657 5.815 1.00 0.00 C ATOM 0 H THR A 30 0.276 -5.460 5.725 1.00 0.00 H new ATOM 0 HA THR A 30 -1.380 -7.342 4.375 1.00 0.00 H new ATOM 0 HB THR A 30 -2.305 -4.897 5.832 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.043 -6.179 7.802 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.058 -6.401 6.718 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.062 -6.323 4.940 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.367 -7.737 5.767 1.00 0.00 H new ATOM 492 N THR A 31 -3.007 -5.820 2.950 1.00 0.00 N ATOM 493 CA THR A 31 -3.598 -5.122 1.819 1.00 0.00 C ATOM 494 C THR A 31 -5.046 -4.769 2.069 1.00 0.00 C ATOM 495 O THR A 31 -5.694 -5.309 2.967 1.00 0.00 O ATOM 496 CB THR A 31 -3.534 -5.979 0.560 1.00 0.00 C ATOM 497 OG1 THR A 31 -2.223 -6.469 0.340 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.975 -5.242 -0.686 1.00 0.00 C ATOM 0 H THR A 31 -3.577 -6.576 3.328 1.00 0.00 H new ATOM 0 HA THR A 31 -3.021 -4.207 1.686 1.00 0.00 H new ATOM 0 HB THR A 31 -4.226 -6.802 0.739 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.211 -7.017 -0.473 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.906 -5.908 -1.546 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.006 -4.910 -0.566 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.331 -4.377 -0.844 1.00 0.00 H new ATOM 506 N THR A 32 -5.556 -3.882 1.231 1.00 0.00 N ATOM 507 CA THR A 32 -6.934 -3.472 1.309 1.00 0.00 C ATOM 508 C THR A 32 -7.508 -3.323 -0.098 1.00 0.00 C ATOM 509 O THR A 32 -7.057 -2.499 -0.890 1.00 0.00 O ATOM 510 CB THR A 32 -7.074 -2.172 2.096 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.721 -2.402 3.336 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.853 -1.109 1.362 1.00 0.00 C ATOM 0 H THR A 32 -5.025 -3.433 0.485 1.00 0.00 H new ATOM 0 HA THR A 32 -7.499 -4.239 1.840 1.00 0.00 H new ATOM 0 HB THR A 32 -6.055 -1.814 2.243 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.799 -1.557 3.826 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.914 -0.212 1.978 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.350 -0.872 0.425 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.858 -1.474 1.152 1.00 0.00 H new ATOM 520 N TRP A 33 -8.484 -4.151 -0.390 1.00 0.00 N ATOM 521 CA TRP A 33 -9.135 -4.172 -1.682 1.00 0.00 C ATOM 522 C TRP A 33 -10.376 -5.062 -1.613 1.00 0.00 C ATOM 523 O TRP A 33 -11.348 -4.864 -2.341 1.00 0.00 O ATOM 524 CB TRP A 33 -8.160 -4.711 -2.723 1.00 0.00 C ATOM 525 CG TRP A 33 -8.064 -6.206 -2.712 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.416 -7.064 -3.712 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.593 -7.015 -1.633 1.00 0.00 C ATOM 528 NE1 TRP A 33 -8.194 -8.362 -3.317 1.00 0.00 N ATOM 529 CE2 TRP A 33 -7.688 -8.357 -2.044 1.00 0.00 C ATOM 530 CE3 TRP A 33 -7.098 -6.733 -0.356 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.310 -9.412 -1.220 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.724 -7.780 0.457 1.00 0.00 C ATOM 533 CH2 TRP A 33 -6.831 -9.101 0.023 1.00 0.00 C ATOM 0 H TRP A 33 -8.853 -4.837 0.269 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.439 -3.163 -1.962 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.473 -4.379 -3.713 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.172 -4.287 -2.542 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.811 -6.768 -4.672 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.376 -9.193 -3.880 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -7.011 -5.713 -0.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.392 -10.437 -1.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.342 -7.575 1.446 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.528 -9.899 0.685 1.00 0.00 H new ATOM 544 N GLN A 34 -10.310 -6.052 -0.722 1.00 0.00 N ATOM 545 CA GLN A 34 -11.395 -7.002 -0.523 1.00 0.00 C ATOM 546 C GLN A 34 -12.177 -6.669 0.744 1.00 0.00 C ATOM 547 O GLN A 34 -11.615 -6.164 1.716 1.00 0.00 O ATOM 548 CB GLN A 34 -10.831 -8.426 -0.433 1.00 0.00 C ATOM 549 CG GLN A 34 -11.036 -9.242 -1.699 1.00 0.00 C ATOM 550 CD GLN A 34 -10.990 -10.736 -1.443 1.00 0.00 C ATOM 551 OE1 GLN A 34 -11.822 -11.490 -1.948 1.00 0.00 O ATOM 552 NE2 GLN A 34 -10.014 -11.172 -0.655 1.00 0.00 N ATOM 0 H GLN A 34 -9.502 -6.214 -0.121 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.074 -6.937 -1.374 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.765 -8.372 -0.214 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.303 -8.943 0.403 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.997 -8.982 -2.143 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.268 -8.978 -2.426 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -9.346 -10.512 -0.258 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.932 -12.167 -0.447 1.00 0.00 H new ATOM 561 N ARG A 35 -13.475 -6.952 0.728 1.00 0.00 N ATOM 562 CA ARG A 35 -14.328 -6.680 1.879 1.00 0.00 C ATOM 563 C ARG A 35 -15.409 -7.749 2.025 1.00 0.00 C ATOM 564 O ARG A 35 -16.426 -7.713 1.333 1.00 0.00 O ATOM 565 CB ARG A 35 -14.977 -5.302 1.741 1.00 0.00 C ATOM 566 CG ARG A 35 -13.974 -4.160 1.685 1.00 0.00 C ATOM 567 CD ARG A 35 -13.720 -3.712 0.255 1.00 0.00 C ATOM 568 NE ARG A 35 -14.652 -2.669 -0.167 1.00 0.00 N ATOM 569 CZ ARG A 35 -14.894 -2.359 -1.438 1.00 0.00 C ATOM 570 NH1 ARG A 35 -14.272 -3.006 -2.416 1.00 0.00 N ATOM 571 NH2 ARG A 35 -15.760 -1.398 -1.733 1.00 0.00 N ATOM 0 H ARG A 35 -13.959 -7.369 -0.068 1.00 0.00 H new ATOM 0 HA ARG A 35 -13.704 -6.697 2.773 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -15.585 -5.285 0.837 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -15.652 -5.141 2.582 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -14.345 -3.319 2.270 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -13.036 -4.476 2.141 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -12.698 -3.342 0.167 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -13.807 -4.568 -0.414 1.00 0.00 H new ATOM 0 HE ARG A 35 -15.147 -2.147 0.556 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -13.605 -3.745 -2.195 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -14.461 -2.764 -3.389 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -16.240 -0.897 -0.985 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -15.946 -1.160 -2.707 1.00 0.00 H new ATOM 585 N PRO A 36 -15.205 -8.723 2.932 1.00 0.00 N ATOM 586 CA PRO A 36 -16.162 -9.803 3.162 1.00 0.00 C ATOM 587 C PRO A 36 -17.226 -9.439 4.197 1.00 0.00 C ATOM 588 O PRO A 36 -17.894 -10.317 4.742 1.00 0.00 O ATOM 589 CB PRO A 36 -15.268 -10.921 3.687 1.00 0.00 C ATOM 590 CG PRO A 36 -14.196 -10.213 4.449 1.00 0.00 C ATOM 591 CD PRO A 36 -14.019 -8.859 3.802 1.00 0.00 C ATOM 0 HA PRO A 36 -16.728 -10.056 2.265 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -15.824 -11.607 4.327 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.851 -11.513 2.872 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.474 -10.107 5.498 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.265 -10.779 4.422 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.976 -8.063 4.546 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.094 -8.809 3.227 1.00 0.00 H new ATOM 599 N THR A 37 -17.378 -8.147 4.467 1.00 0.00 N ATOM 600 CA THR A 37 -18.361 -7.680 5.438 1.00 0.00 C ATOM 601 C THR A 37 -18.425 -6.156 5.460 1.00 0.00 C ATOM 602 O THR A 37 -17.396 -5.481 5.428 1.00 0.00 O ATOM 603 CB THR A 37 -18.021 -8.207 6.833 1.00 0.00 C ATOM 604 OG1 THR A 37 -18.830 -7.586 7.814 1.00 0.00 O ATOM 605 CG2 THR A 37 -16.575 -7.983 7.220 1.00 0.00 C ATOM 0 H THR A 37 -16.833 -7.405 4.027 1.00 0.00 H new ATOM 0 HA THR A 37 -19.337 -8.062 5.140 1.00 0.00 H new ATOM 0 HB THR A 37 -18.207 -9.280 6.791 1.00 0.00 H new ATOM 0 HG1 THR A 37 -18.599 -7.937 8.699 1.00 0.00 H new ATOM 0 HG21 THR A 37 -16.400 -8.380 8.220 1.00 0.00 H new ATOM 0 HG22 THR A 37 -15.925 -8.493 6.509 1.00 0.00 H new ATOM 0 HG23 THR A 37 -16.357 -6.915 7.210 1.00 0.00 H new ATOM 613 N LEU A 38 -19.641 -5.621 5.517 1.00 0.00 N ATOM 614 CA LEU A 38 -19.840 -4.176 5.546 1.00 0.00 C ATOM 615 C LEU A 38 -19.484 -3.606 6.916 1.00 0.00 C ATOM 616 O LEU A 38 -20.345 -3.086 7.626 1.00 0.00 O ATOM 617 CB LEU A 38 -21.289 -3.833 5.193 1.00 0.00 C ATOM 618 CG LEU A 38 -22.347 -4.504 6.074 1.00 0.00 C ATOM 619 CD1 LEU A 38 -22.989 -3.490 7.010 1.00 0.00 C ATOM 620 CD2 LEU A 38 -23.406 -5.183 5.215 1.00 0.00 C ATOM 0 H LEU A 38 -20.503 -6.166 5.544 1.00 0.00 H new ATOM 0 HA LEU A 38 -19.179 -3.726 4.805 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -21.417 -2.752 5.257 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -21.471 -4.114 4.156 1.00 0.00 H new ATOM 0 HG LEU A 38 -21.855 -5.265 6.680 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -23.738 -3.987 7.627 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -22.224 -3.051 7.651 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -23.466 -2.704 6.424 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -24.149 -5.654 5.858 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -23.892 -4.440 4.582 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -22.935 -5.941 4.589 1.00 0.00 H new ATOM 632 N GLU A 39 -18.210 -3.708 7.280 1.00 0.00 N ATOM 633 CA GLU A 39 -17.739 -3.203 8.564 1.00 0.00 C ATOM 634 C GLU A 39 -17.034 -1.861 8.397 1.00 0.00 C ATOM 635 O GLU A 39 -17.178 -1.002 9.292 1.00 0.00 O ATOM 636 CB GLU A 39 -16.793 -4.212 9.216 1.00 0.00 C ATOM 637 CG GLU A 39 -15.511 -4.442 8.430 1.00 0.00 C ATOM 638 CD GLU A 39 -14.389 -4.988 9.291 1.00 0.00 C ATOM 639 OE1 GLU A 39 -14.602 -6.021 9.958 1.00 0.00 O ATOM 640 OE2 GLU A 39 -13.298 -4.380 9.296 1.00 0.00 O ATOM 641 OXT GLU A 39 -16.344 -1.680 7.371 1.00 0.00 O ATOM 0 H GLU A 39 -17.485 -4.136 6.704 1.00 0.00 H new ATOM 0 HA GLU A 39 -18.606 -3.059 9.209 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -16.538 -3.864 10.217 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -17.313 -5.163 9.332 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -15.709 -5.137 7.614 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -15.193 -3.503 7.978 1.00 0.00 H new TER 648 GLU A 39