USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 289 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+ -131:sc= 0.0285 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.022 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00274 USER MOD Single : A 5 SER OG : rot -56:sc= 0.00384 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.191 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.422 -14.840 11.080 1.00 0.00 N ATOM 2 CA GLY A 1 -1.739 -13.430 10.953 1.00 0.00 C ATOM 3 C GLY A 1 -2.050 -13.032 9.524 1.00 0.00 C ATOM 4 O GLY A 1 -2.584 -13.829 8.752 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.977 -15.252 11.857 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.654 -15.329 10.192 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.408 -14.951 11.282 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.594 -13.195 11.587 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.900 -12.838 11.317 1.00 0.00 H new ATOM 8 N SER A 2 -1.716 -11.795 9.169 1.00 0.00 N ATOM 9 CA SER A 2 -1.969 -11.291 7.824 1.00 0.00 C ATOM 10 C SER A 2 -0.936 -10.238 7.436 1.00 0.00 C ATOM 11 O SER A 2 -0.149 -9.788 8.269 1.00 0.00 O ATOM 12 CB SER A 2 -3.377 -10.700 7.733 1.00 0.00 C ATOM 13 OG SER A 2 -4.359 -11.671 8.049 1.00 0.00 O ATOM 0 H SER A 2 -1.270 -11.124 9.794 1.00 0.00 H new ATOM 0 HA SER A 2 -1.889 -12.127 7.129 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.465 -9.854 8.415 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.550 -10.317 6.727 1.00 0.00 H new ATOM 0 HG SER A 2 -5.250 -11.268 7.985 1.00 0.00 H new ATOM 19 N SER A 3 -0.945 -9.849 6.166 1.00 0.00 N ATOM 20 CA SER A 3 -0.007 -8.851 5.665 1.00 0.00 C ATOM 21 C SER A 3 -0.666 -7.966 4.611 1.00 0.00 C ATOM 22 O SER A 3 -1.800 -8.210 4.201 1.00 0.00 O ATOM 23 CB SER A 3 1.228 -9.532 5.074 1.00 0.00 C ATOM 24 OG SER A 3 2.301 -8.615 4.938 1.00 0.00 O ATOM 0 H SER A 3 -1.592 -10.210 5.464 1.00 0.00 H new ATOM 0 HA SER A 3 0.298 -8.224 6.502 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.532 -10.360 5.715 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.982 -9.956 4.100 1.00 0.00 H new ATOM 0 HG SER A 3 3.079 -9.076 4.560 1.00 0.00 H new ATOM 30 N GLY A 4 0.054 -6.936 4.176 1.00 0.00 N ATOM 31 CA GLY A 4 -0.476 -6.030 3.174 1.00 0.00 C ATOM 32 C GLY A 4 -0.740 -6.720 1.851 1.00 0.00 C ATOM 33 O GLY A 4 -1.849 -6.657 1.321 1.00 0.00 O ATOM 0 H GLY A 4 0.995 -6.713 4.500 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.402 -5.589 3.541 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.228 -5.212 3.020 1.00 0.00 H new ATOM 37 N SER A 5 0.282 -7.379 1.314 1.00 0.00 N ATOM 38 CA SER A 5 0.156 -8.079 0.041 1.00 0.00 C ATOM 39 C SER A 5 -0.190 -7.106 -1.082 1.00 0.00 C ATOM 40 O SER A 5 -1.029 -7.398 -1.935 1.00 0.00 O ATOM 41 CB SER A 5 -0.915 -9.167 0.137 1.00 0.00 C ATOM 42 OG SER A 5 -0.727 -10.157 -0.860 1.00 0.00 O ATOM 0 H SER A 5 1.206 -7.443 1.741 1.00 0.00 H new ATOM 0 HA SER A 5 1.116 -8.543 -0.187 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.881 -9.629 1.124 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.903 -8.720 0.028 1.00 0.00 H new ATOM 0 HG SER A 5 -0.717 -9.734 -1.744 1.00 0.00 H new ATOM 48 N SER A 6 0.462 -5.947 -1.075 1.00 0.00 N ATOM 49 CA SER A 6 0.220 -4.929 -2.090 1.00 0.00 C ATOM 50 C SER A 6 1.396 -4.838 -3.059 1.00 0.00 C ATOM 51 O SER A 6 2.494 -5.307 -2.764 1.00 0.00 O ATOM 52 CB SER A 6 -0.018 -3.568 -1.431 1.00 0.00 C ATOM 53 OG SER A 6 -1.062 -3.641 -0.475 1.00 0.00 O ATOM 0 H SER A 6 1.161 -5.690 -0.378 1.00 0.00 H new ATOM 0 HA SER A 6 -0.670 -5.214 -2.651 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.899 -3.229 -0.948 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.269 -2.830 -2.193 1.00 0.00 H new ATOM 0 HG SER A 6 -1.194 -2.760 -0.067 1.00 0.00 H new ATOM 59 N GLY A 7 1.155 -4.229 -4.215 1.00 0.00 N ATOM 60 CA GLY A 7 2.203 -4.087 -5.211 1.00 0.00 C ATOM 61 C GLY A 7 2.966 -2.786 -5.067 1.00 0.00 C ATOM 62 O GLY A 7 3.128 -2.042 -6.034 1.00 0.00 O ATOM 0 H GLY A 7 0.254 -3.831 -4.481 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.897 -4.923 -5.126 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.763 -4.138 -6.207 1.00 0.00 H new ATOM 66 N LEU A 8 3.436 -2.509 -3.856 1.00 0.00 N ATOM 67 CA LEU A 8 4.186 -1.286 -3.587 1.00 0.00 C ATOM 68 C LEU A 8 5.633 -1.605 -3.223 1.00 0.00 C ATOM 69 O LEU A 8 5.938 -2.646 -2.642 1.00 0.00 O ATOM 70 CB LEU A 8 3.526 -0.498 -2.456 1.00 0.00 C ATOM 71 CG LEU A 8 2.183 0.154 -2.787 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.460 0.566 -1.514 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.383 1.355 -3.701 1.00 0.00 C ATOM 0 H LEU A 8 3.311 -3.114 -3.044 1.00 0.00 H new ATOM 0 HA LEU A 8 4.183 -0.680 -4.493 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.383 -1.168 -1.609 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.216 0.282 -2.133 1.00 0.00 H new ATOM 0 HG LEU A 8 1.566 -0.577 -3.310 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.507 1.028 -1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.282 -0.314 -0.896 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.072 1.280 -0.963 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.417 1.806 -3.926 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.019 2.088 -3.205 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.857 1.032 -4.628 1.00 0.00 H new ATOM 85 N PRO A 9 6.547 -0.686 -3.570 1.00 0.00 N ATOM 86 CA PRO A 9 7.976 -0.845 -3.288 1.00 0.00 C ATOM 87 C PRO A 9 8.289 -0.735 -1.799 1.00 0.00 C ATOM 88 O PRO A 9 7.475 -0.238 -1.020 1.00 0.00 O ATOM 89 CB PRO A 9 8.621 0.312 -4.055 1.00 0.00 C ATOM 90 CG PRO A 9 7.548 1.340 -4.163 1.00 0.00 C ATOM 91 CD PRO A 9 6.254 0.579 -4.265 1.00 0.00 C ATOM 0 HA PRO A 9 8.342 -1.828 -3.585 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.491 0.702 -3.526 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.963 -0.008 -5.039 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.547 1.996 -3.293 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.699 1.972 -5.038 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.433 1.117 -3.791 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.968 0.410 -5.303 1.00 0.00 H new ATOM 99 N GLU A 10 9.471 -1.203 -1.411 1.00 0.00 N ATOM 100 CA GLU A 10 9.890 -1.157 -0.015 1.00 0.00 C ATOM 101 C GLU A 10 9.950 0.283 0.488 1.00 0.00 C ATOM 102 O GLU A 10 10.487 1.164 -0.181 1.00 0.00 O ATOM 103 CB GLU A 10 11.255 -1.825 0.154 1.00 0.00 C ATOM 104 CG GLU A 10 12.373 -1.124 -0.600 1.00 0.00 C ATOM 105 CD GLU A 10 12.315 -1.375 -2.094 1.00 0.00 C ATOM 106 OE1 GLU A 10 12.677 -2.490 -2.524 1.00 0.00 O ATOM 107 OE2 GLU A 10 11.907 -0.455 -2.834 1.00 0.00 O ATOM 0 H GLU A 10 10.155 -1.618 -2.043 1.00 0.00 H new ATOM 0 HA GLU A 10 9.153 -1.700 0.576 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.506 -1.855 1.214 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.190 -2.858 -0.188 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.316 -0.052 -0.413 1.00 0.00 H new ATOM 0 HG3 GLU A 10 13.335 -1.464 -0.215 1.00 0.00 H new ATOM 114 N GLY A 11 9.392 0.514 1.673 1.00 0.00 N ATOM 115 CA GLY A 11 9.391 1.847 2.245 1.00 0.00 C ATOM 116 C GLY A 11 8.108 2.601 1.958 1.00 0.00 C ATOM 117 O GLY A 11 7.602 3.325 2.816 1.00 0.00 O ATOM 0 H GLY A 11 8.941 -0.199 2.246 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.534 1.776 3.323 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.236 2.410 1.848 1.00 0.00 H new ATOM 121 N TRP A 12 7.583 2.434 0.750 1.00 0.00 N ATOM 122 CA TRP A 12 6.351 3.106 0.352 1.00 0.00 C ATOM 123 C TRP A 12 5.147 2.502 1.064 1.00 0.00 C ATOM 124 O TRP A 12 4.965 1.284 1.069 1.00 0.00 O ATOM 125 CB TRP A 12 6.163 3.016 -1.162 1.00 0.00 C ATOM 126 CG TRP A 12 6.942 4.048 -1.921 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.255 3.976 -2.292 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.457 5.306 -2.399 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.614 5.114 -2.971 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.528 5.946 -3.052 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.220 5.956 -2.341 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.400 7.202 -3.639 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.094 7.202 -2.925 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.178 7.814 -3.568 1.00 0.00 C ATOM 0 H TRP A 12 7.991 1.839 0.029 1.00 0.00 H new ATOM 0 HA TRP A 12 6.430 4.155 0.639 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.463 2.024 -1.500 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.104 3.126 -1.396 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.913 3.146 -2.082 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.539 5.309 -3.353 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.378 5.492 -1.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.235 7.676 -4.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.143 7.713 -2.885 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.047 8.788 -4.016 1.00 0.00 H new ATOM 145 N GLU A 13 4.326 3.359 1.664 1.00 0.00 N ATOM 146 CA GLU A 13 3.139 2.906 2.378 1.00 0.00 C ATOM 147 C GLU A 13 1.881 3.553 1.807 1.00 0.00 C ATOM 148 O GLU A 13 1.952 4.558 1.100 1.00 0.00 O ATOM 149 CB GLU A 13 3.260 3.229 3.869 1.00 0.00 C ATOM 150 CG GLU A 13 2.418 2.328 4.757 1.00 0.00 C ATOM 151 CD GLU A 13 2.657 0.856 4.488 1.00 0.00 C ATOM 152 OE1 GLU A 13 3.776 0.506 4.059 1.00 0.00 O ATOM 153 OE2 GLU A 13 1.724 0.054 4.705 1.00 0.00 O ATOM 0 H GLU A 13 4.462 4.370 1.669 1.00 0.00 H new ATOM 0 HA GLU A 13 3.060 1.826 2.252 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.305 3.145 4.167 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.965 4.265 4.033 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.641 2.543 5.802 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.363 2.555 4.603 1.00 0.00 H new ATOM 160 N MET A 14 0.728 2.969 2.119 1.00 0.00 N ATOM 161 CA MET A 14 -0.546 3.489 1.638 1.00 0.00 C ATOM 162 C MET A 14 -1.517 3.706 2.794 1.00 0.00 C ATOM 163 O MET A 14 -1.505 2.962 3.775 1.00 0.00 O ATOM 164 CB MET A 14 -1.160 2.529 0.616 1.00 0.00 C ATOM 165 CG MET A 14 -2.398 3.083 -0.069 1.00 0.00 C ATOM 166 SD MET A 14 -2.607 2.447 -1.745 1.00 0.00 S ATOM 167 CE MET A 14 -3.795 1.138 -1.464 1.00 0.00 C ATOM 0 H MET A 14 0.650 2.136 2.702 1.00 0.00 H new ATOM 0 HA MET A 14 -0.359 4.450 1.158 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.413 2.290 -0.140 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.418 1.595 1.116 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.279 2.833 0.523 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.334 4.171 -0.102 1.00 0.00 H new ATOM 0 HE1 MET A 14 -4.027 0.648 -2.410 1.00 0.00 H new ATOM 0 HE2 MET A 14 -3.376 0.409 -0.770 1.00 0.00 H new ATOM 0 HE3 MET A 14 -4.707 1.559 -1.041 1.00 0.00 H new ATOM 177 N ARG A 15 -2.355 4.730 2.674 1.00 0.00 N ATOM 178 CA ARG A 15 -3.330 5.045 3.710 1.00 0.00 C ATOM 179 C ARG A 15 -4.473 5.883 3.145 1.00 0.00 C ATOM 180 O ARG A 15 -4.455 6.267 1.975 1.00 0.00 O ATOM 181 CB ARG A 15 -2.658 5.793 4.864 1.00 0.00 C ATOM 182 CG ARG A 15 -1.471 5.054 5.459 1.00 0.00 C ATOM 183 CD ARG A 15 -0.850 5.830 6.609 1.00 0.00 C ATOM 184 NE ARG A 15 0.157 5.046 7.319 1.00 0.00 N ATOM 185 CZ ARG A 15 0.802 5.481 8.396 1.00 0.00 C ATOM 186 NH1 ARG A 15 0.546 6.686 8.885 1.00 0.00 N ATOM 187 NH2 ARG A 15 1.705 4.708 8.986 1.00 0.00 N ATOM 0 H ARG A 15 -2.378 5.356 1.869 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.740 4.107 4.084 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.327 6.769 4.509 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.394 5.972 5.648 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.791 4.074 5.812 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.721 4.886 4.686 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.394 6.743 6.226 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.632 6.132 7.306 1.00 0.00 H new ATOM 0 HE ARG A 15 0.377 4.114 6.969 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.148 7.282 8.434 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.043 7.017 9.712 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.904 3.780 8.613 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.200 5.042 9.813 1.00 0.00 H new ATOM 201 N PHE A 16 -5.466 6.164 3.983 1.00 0.00 N ATOM 202 CA PHE A 16 -6.618 6.955 3.566 1.00 0.00 C ATOM 203 C PHE A 16 -6.947 8.025 4.604 1.00 0.00 C ATOM 204 O PHE A 16 -7.093 7.731 5.791 1.00 0.00 O ATOM 205 CB PHE A 16 -7.832 6.051 3.347 1.00 0.00 C ATOM 206 CG PHE A 16 -7.613 4.997 2.299 1.00 0.00 C ATOM 207 CD1 PHE A 16 -7.879 5.260 0.966 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.141 3.742 2.649 1.00 0.00 C ATOM 209 CE1 PHE A 16 -7.678 4.293 -0.001 1.00 0.00 C ATOM 210 CE2 PHE A 16 -6.937 2.771 1.686 1.00 0.00 C ATOM 211 CZ PHE A 16 -7.207 3.047 0.360 1.00 0.00 C ATOM 0 H PHE A 16 -5.496 5.856 4.955 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.368 7.449 2.627 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.090 5.567 4.289 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.686 6.665 3.060 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -8.248 6.233 0.678 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -6.930 3.520 3.685 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -7.889 4.512 -1.037 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -6.567 1.797 1.971 1.00 0.00 H new ATOM 0 HZ PHE A 16 -7.050 2.289 -0.393 1.00 0.00 H new ATOM 221 N THR A 17 -7.063 9.268 4.147 1.00 0.00 N ATOM 222 CA THR A 17 -7.373 10.382 5.035 1.00 0.00 C ATOM 223 C THR A 17 -8.820 10.323 5.507 1.00 0.00 C ATOM 224 O THR A 17 -9.614 9.525 5.008 1.00 0.00 O ATOM 225 CB THR A 17 -7.125 11.736 4.344 1.00 0.00 C ATOM 226 OG1 THR A 17 -8.161 11.998 3.392 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.773 11.748 3.646 1.00 0.00 C ATOM 0 H THR A 17 -6.947 9.529 3.168 1.00 0.00 H new ATOM 0 HA THR A 17 -6.710 10.294 5.896 1.00 0.00 H new ATOM 0 HB THR A 17 -7.129 12.514 5.107 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.996 12.861 2.959 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.620 12.714 3.165 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.984 11.578 4.378 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.745 10.960 2.893 1.00 0.00 H new ATOM 235 N VAL A 18 -9.159 11.173 6.471 1.00 0.00 N ATOM 236 CA VAL A 18 -10.514 11.219 7.009 1.00 0.00 C ATOM 237 C VAL A 18 -11.550 11.200 5.891 1.00 0.00 C ATOM 238 O VAL A 18 -12.653 10.681 6.062 1.00 0.00 O ATOM 239 CB VAL A 18 -10.732 12.473 7.876 1.00 0.00 C ATOM 240 CG1 VAL A 18 -9.893 12.398 9.142 1.00 0.00 C ATOM 241 CG2 VAL A 18 -10.407 13.730 7.083 1.00 0.00 C ATOM 0 H VAL A 18 -8.514 11.839 6.896 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.638 10.332 7.630 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.781 12.516 8.167 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.060 13.292 9.742 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -10.179 11.517 9.716 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.838 12.331 8.876 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.566 14.607 7.710 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.366 13.698 6.761 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.056 13.786 6.209 1.00 0.00 H new ATOM 251 N ASP A 19 -11.188 11.770 4.748 1.00 0.00 N ATOM 252 CA ASP A 19 -12.086 11.818 3.599 1.00 0.00 C ATOM 253 C ASP A 19 -12.099 10.483 2.863 1.00 0.00 C ATOM 254 O ASP A 19 -13.103 10.103 2.262 1.00 0.00 O ATOM 255 CB ASP A 19 -11.668 12.937 2.644 1.00 0.00 C ATOM 256 CG ASP A 19 -12.137 14.302 3.109 1.00 0.00 C ATOM 257 OD1 ASP A 19 -11.641 14.776 4.153 1.00 0.00 O ATOM 258 OD2 ASP A 19 -13.000 14.895 2.429 1.00 0.00 O ATOM 0 H ASP A 19 -10.279 12.206 4.591 1.00 0.00 H new ATOM 0 HA ASP A 19 -13.093 12.020 3.965 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.582 12.942 2.549 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.074 12.735 1.653 1.00 0.00 H new ATOM 263 N GLY A 20 -10.975 9.774 2.913 1.00 0.00 N ATOM 264 CA GLY A 20 -10.878 8.488 2.246 1.00 0.00 C ATOM 265 C GLY A 20 -10.111 8.568 0.942 1.00 0.00 C ATOM 266 O GLY A 20 -10.477 7.925 -0.043 1.00 0.00 O ATOM 0 H GLY A 20 -10.130 10.067 3.403 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.388 7.774 2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.880 8.106 2.052 1.00 0.00 H new ATOM 270 N ILE A 21 -9.045 9.362 0.932 1.00 0.00 N ATOM 271 CA ILE A 21 -8.224 9.524 -0.262 1.00 0.00 C ATOM 272 C ILE A 21 -6.984 8.638 -0.202 1.00 0.00 C ATOM 273 O ILE A 21 -6.244 8.630 0.782 1.00 0.00 O ATOM 274 CB ILE A 21 -7.786 10.988 -0.450 1.00 0.00 C ATOM 275 CG1 ILE A 21 -8.963 11.837 -0.937 1.00 0.00 C ATOM 276 CG2 ILE A 21 -6.624 11.073 -1.428 1.00 0.00 C ATOM 277 CD1 ILE A 21 -8.658 13.318 -0.992 1.00 0.00 C ATOM 0 H ILE A 21 -8.730 9.903 1.737 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.840 9.226 -1.110 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.454 11.378 0.512 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.259 11.498 -1.930 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -9.815 11.674 -0.278 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.326 12.114 -1.550 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.782 10.498 -1.043 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.930 10.668 -2.393 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -9.537 13.858 -1.346 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -8.391 13.672 0.004 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.826 13.493 -1.674 1.00 0.00 H new ATOM 289 N PRO A 22 -6.749 7.875 -1.280 1.00 0.00 N ATOM 290 CA PRO A 22 -5.598 6.974 -1.375 1.00 0.00 C ATOM 291 C PRO A 22 -4.278 7.728 -1.501 1.00 0.00 C ATOM 292 O PRO A 22 -3.823 8.022 -2.606 1.00 0.00 O ATOM 293 CB PRO A 22 -5.879 6.173 -2.649 1.00 0.00 C ATOM 294 CG PRO A 22 -6.753 7.059 -3.469 1.00 0.00 C ATOM 295 CD PRO A 22 -7.590 7.835 -2.489 1.00 0.00 C ATOM 0 HA PRO A 22 -5.489 6.358 -0.482 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.956 5.930 -3.176 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.374 5.229 -2.422 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.158 7.728 -4.090 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.381 6.474 -4.142 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.814 8.837 -2.856 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.545 7.344 -2.299 1.00 0.00 H new ATOM 303 N TYR A 23 -3.671 8.040 -0.362 1.00 0.00 N ATOM 304 CA TYR A 23 -2.405 8.763 -0.344 1.00 0.00 C ATOM 305 C TYR A 23 -1.275 7.872 0.164 1.00 0.00 C ATOM 306 O TYR A 23 -1.486 7.007 1.014 1.00 0.00 O ATOM 307 CB TYR A 23 -2.518 10.012 0.534 1.00 0.00 C ATOM 308 CG TYR A 23 -2.493 9.714 2.016 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.616 9.216 2.663 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.345 9.931 2.767 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.598 8.944 4.018 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.316 9.660 4.122 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.446 9.167 4.743 1.00 0.00 C ATOM 314 OH TYR A 23 -2.423 8.897 6.092 1.00 0.00 O ATOM 0 H TYR A 23 -4.035 7.804 0.561 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.175 9.065 -1.366 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.699 10.690 0.294 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.444 10.533 0.292 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.519 9.038 2.098 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.460 10.318 2.284 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.481 8.559 4.506 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.415 9.833 4.691 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.537 9.108 6.453 1.00 0.00 H new ATOM 324 N PHE A 24 -0.076 8.090 -0.363 1.00 0.00 N ATOM 325 CA PHE A 24 1.089 7.308 0.036 1.00 0.00 C ATOM 326 C PHE A 24 1.985 8.108 0.976 1.00 0.00 C ATOM 327 O PHE A 24 2.000 9.338 0.943 1.00 0.00 O ATOM 328 CB PHE A 24 1.884 6.873 -1.197 1.00 0.00 C ATOM 329 CG PHE A 24 1.039 6.227 -2.258 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.778 4.867 -2.221 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.508 6.981 -3.293 1.00 0.00 C ATOM 332 CE1 PHE A 24 0.001 4.270 -3.196 1.00 0.00 C ATOM 333 CE2 PHE A 24 -0.271 6.388 -4.269 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.523 5.031 -4.222 1.00 0.00 C ATOM 0 H PHE A 24 0.115 8.802 -1.068 1.00 0.00 H new ATOM 0 HA PHE A 24 0.737 6.422 0.564 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.385 7.743 -1.622 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.663 6.175 -0.890 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.186 4.266 -1.421 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.705 8.042 -3.337 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.196 3.209 -3.155 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.683 6.986 -5.068 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.129 4.566 -4.986 1.00 0.00 H new ATOM 344 N VAL A 25 2.732 7.398 1.818 1.00 0.00 N ATOM 345 CA VAL A 25 3.631 8.041 2.769 1.00 0.00 C ATOM 346 C VAL A 25 5.032 7.444 2.689 1.00 0.00 C ATOM 347 O VAL A 25 5.200 6.224 2.717 1.00 0.00 O ATOM 348 CB VAL A 25 3.110 7.908 4.212 1.00 0.00 C ATOM 349 CG1 VAL A 25 3.970 8.721 5.167 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.654 8.339 4.294 1.00 0.00 C ATOM 0 H VAL A 25 2.732 6.379 1.860 1.00 0.00 H new ATOM 0 HA VAL A 25 3.673 9.097 2.502 1.00 0.00 H new ATOM 0 HB VAL A 25 3.172 6.861 4.507 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.587 8.615 6.182 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.998 8.360 5.128 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.943 9.771 4.877 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.302 8.239 5.321 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.564 9.379 3.980 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.051 7.709 3.640 1.00 0.00 H new ATOM 360 N ASP A 26 6.034 8.310 2.590 1.00 0.00 N ATOM 361 CA ASP A 26 7.421 7.870 2.508 1.00 0.00 C ATOM 362 C ASP A 26 8.089 7.917 3.879 1.00 0.00 C ATOM 363 O ASP A 26 8.161 8.972 4.509 1.00 0.00 O ATOM 364 CB ASP A 26 8.197 8.739 1.518 1.00 0.00 C ATOM 365 CG ASP A 26 7.828 8.448 0.077 1.00 0.00 C ATOM 366 OD1 ASP A 26 6.643 8.153 -0.184 1.00 0.00 O ATOM 367 OD2 ASP A 26 8.723 8.514 -0.790 1.00 0.00 O ATOM 0 H ASP A 26 5.911 9.322 2.565 1.00 0.00 H new ATOM 0 HA ASP A 26 7.428 6.838 2.156 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.005 9.790 1.734 1.00 0.00 H new ATOM 0 HB3 ASP A 26 9.266 8.576 1.656 1.00 0.00 H new ATOM 372 N HIS A 27 8.575 6.768 4.336 1.00 0.00 N ATOM 373 CA HIS A 27 9.236 6.678 5.632 1.00 0.00 C ATOM 374 C HIS A 27 10.689 7.134 5.534 1.00 0.00 C ATOM 375 O HIS A 27 11.149 7.949 6.332 1.00 0.00 O ATOM 376 CB HIS A 27 9.174 5.246 6.163 1.00 0.00 C ATOM 377 CG HIS A 27 7.843 4.879 6.743 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.419 5.309 7.983 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.840 4.119 6.246 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.212 4.828 8.224 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.838 4.103 7.185 1.00 0.00 N ATOM 0 H HIS A 27 8.523 5.885 3.827 1.00 0.00 H new ATOM 0 HA HIS A 27 8.712 7.337 6.325 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.411 4.556 5.353 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.942 5.117 6.926 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.829 3.618 5.289 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.630 4.999 9.118 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.949 3.611 7.095 1.00 0.00 H new ATOM 389 N ASN A 28 11.406 6.603 4.549 1.00 0.00 N ATOM 390 CA ASN A 28 12.807 6.955 4.347 1.00 0.00 C ATOM 391 C ASN A 28 12.951 8.432 3.994 1.00 0.00 C ATOM 392 O ASN A 28 13.686 9.169 4.652 1.00 0.00 O ATOM 393 CB ASN A 28 13.416 6.093 3.240 1.00 0.00 C ATOM 394 CG ASN A 28 13.491 4.628 3.622 1.00 0.00 C ATOM 395 OD1 ASN A 28 14.474 4.179 4.214 1.00 0.00 O ATOM 396 ND2 ASN A 28 12.451 3.875 3.287 1.00 0.00 N ATOM 0 H ASN A 28 11.040 5.927 3.878 1.00 0.00 H new ATOM 0 HA ASN A 28 13.341 6.769 5.279 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.821 6.199 2.333 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.417 6.457 3.009 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.444 2.882 3.519 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.658 4.289 2.797 1.00 0.00 H new ATOM 403 N ARG A 29 12.244 8.859 2.952 1.00 0.00 N ATOM 404 CA ARG A 29 12.294 10.247 2.512 1.00 0.00 C ATOM 405 C ARG A 29 11.490 11.144 3.450 1.00 0.00 C ATOM 406 O ARG A 29 11.644 12.366 3.440 1.00 0.00 O ATOM 407 CB ARG A 29 11.756 10.371 1.086 1.00 0.00 C ATOM 408 CG ARG A 29 12.824 10.206 0.016 1.00 0.00 C ATOM 409 CD ARG A 29 13.777 11.390 -0.007 1.00 0.00 C ATOM 410 NE ARG A 29 13.310 12.453 -0.894 1.00 0.00 N ATOM 411 CZ ARG A 29 13.523 12.461 -2.205 1.00 0.00 C ATOM 412 NH1 ARG A 29 14.191 11.471 -2.779 1.00 0.00 N ATOM 413 NH2 ARG A 29 13.065 13.463 -2.946 1.00 0.00 N ATOM 0 H ARG A 29 11.630 8.263 2.397 1.00 0.00 H new ATOM 0 HA ARG A 29 13.335 10.571 2.530 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.981 9.620 0.933 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.283 11.346 0.968 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.385 9.290 0.199 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.350 10.100 -0.960 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.889 11.784 1.003 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.763 11.055 -0.330 1.00 0.00 H new ATOM 0 HE ARG A 29 12.793 13.231 -0.484 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.544 10.699 -2.214 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.352 11.481 -3.786 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.550 14.227 -2.508 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.229 13.469 -3.953 1.00 0.00 H new ATOM 427 N ARG A 30 10.632 10.530 4.258 1.00 0.00 N ATOM 428 CA ARG A 30 9.804 11.271 5.200 1.00 0.00 C ATOM 429 C ARG A 30 8.983 12.337 4.479 1.00 0.00 C ATOM 430 O ARG A 30 8.798 13.444 4.986 1.00 0.00 O ATOM 431 CB ARG A 30 10.675 11.925 6.274 1.00 0.00 C ATOM 432 CG ARG A 30 11.359 10.927 7.194 1.00 0.00 C ATOM 433 CD ARG A 30 10.414 10.431 8.278 1.00 0.00 C ATOM 434 NE ARG A 30 10.215 11.427 9.327 1.00 0.00 N ATOM 435 CZ ARG A 30 9.731 11.139 10.531 1.00 0.00 C ATOM 436 NH1 ARG A 30 9.400 9.892 10.834 1.00 0.00 N ATOM 437 NH2 ARG A 30 9.578 12.100 11.433 1.00 0.00 N ATOM 0 H ARG A 30 10.492 9.520 4.279 1.00 0.00 H new ATOM 0 HA ARG A 30 9.120 10.568 5.675 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.434 12.539 5.790 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.057 12.594 6.873 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.721 10.081 6.610 1.00 0.00 H new ATOM 0 HG3 ARG A 30 12.230 11.393 7.654 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.452 10.177 7.832 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.814 9.517 8.717 1.00 0.00 H new ATOM 0 HE ARG A 30 10.461 12.396 9.125 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.517 9.151 10.143 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.029 9.673 11.759 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.832 13.061 11.203 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.206 11.878 12.357 1.00 0.00 H new ATOM 451 N THR A 31 8.491 11.995 3.292 1.00 0.00 N ATOM 452 CA THR A 31 7.691 12.921 2.501 1.00 0.00 C ATOM 453 C THR A 31 6.374 12.283 2.072 1.00 0.00 C ATOM 454 O THR A 31 6.224 11.061 2.104 1.00 0.00 O ATOM 455 CB THR A 31 8.452 13.393 1.247 1.00 0.00 C ATOM 456 OG1 THR A 31 7.660 14.338 0.520 1.00 0.00 O ATOM 457 CG2 THR A 31 8.796 12.213 0.349 1.00 0.00 C ATOM 0 H THR A 31 8.633 11.083 2.858 1.00 0.00 H new ATOM 0 HA THR A 31 7.485 13.782 3.137 1.00 0.00 H new ATOM 0 HB THR A 31 9.379 13.869 1.568 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.151 14.634 -0.274 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.333 12.569 -0.530 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.423 11.510 0.897 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.879 11.714 0.036 1.00 0.00 H new ATOM 465 N THR A 32 5.420 13.118 1.669 1.00 0.00 N ATOM 466 CA THR A 32 4.116 12.634 1.234 1.00 0.00 C ATOM 467 C THR A 32 3.795 13.114 -0.176 1.00 0.00 C ATOM 468 O THR A 32 4.009 14.280 -0.512 1.00 0.00 O ATOM 469 CB THR A 32 2.999 13.098 2.189 1.00 0.00 C ATOM 470 OG1 THR A 32 3.126 14.500 2.447 1.00 0.00 O ATOM 471 CG2 THR A 32 3.053 12.328 3.499 1.00 0.00 C ATOM 0 H THR A 32 5.527 14.132 1.635 1.00 0.00 H new ATOM 0 HA THR A 32 4.163 11.545 1.242 1.00 0.00 H new ATOM 0 HB THR A 32 2.039 12.903 1.712 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.412 14.787 3.053 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.255 12.673 4.157 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.926 11.264 3.301 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.017 12.495 3.980 1.00 0.00 H new ATOM 479 N THR A 33 3.279 12.208 -1.001 1.00 0.00 N ATOM 480 CA THR A 33 2.929 12.538 -2.378 1.00 0.00 C ATOM 481 C THR A 33 1.740 11.713 -2.854 1.00 0.00 C ATOM 482 O THR A 33 1.677 10.505 -2.625 1.00 0.00 O ATOM 483 CB THR A 33 4.116 12.305 -3.330 1.00 0.00 C ATOM 484 OG1 THR A 33 3.809 12.822 -4.631 1.00 0.00 O ATOM 485 CG2 THR A 33 4.446 10.823 -3.434 1.00 0.00 C ATOM 0 H THR A 33 3.094 11.240 -0.740 1.00 0.00 H new ATOM 0 HA THR A 33 2.664 13.595 -2.393 1.00 0.00 H new ATOM 0 HB THR A 33 4.984 12.826 -2.926 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.569 12.672 -5.231 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.288 10.684 -4.112 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.707 10.438 -2.448 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.580 10.283 -3.816 1.00 0.00 H new ATOM 493 N TYR A 34 0.798 12.373 -3.520 1.00 0.00 N ATOM 494 CA TYR A 34 -0.392 11.700 -4.029 1.00 0.00 C ATOM 495 C TYR A 34 -0.047 10.810 -5.219 1.00 0.00 C ATOM 496 O TYR A 34 -0.626 9.737 -5.394 1.00 0.00 O ATOM 497 CB TYR A 34 -1.450 12.727 -4.435 1.00 0.00 C ATOM 498 CG TYR A 34 -2.144 13.380 -3.260 1.00 0.00 C ATOM 499 CD1 TYR A 34 -3.191 12.744 -2.605 1.00 0.00 C ATOM 500 CD2 TYR A 34 -1.750 14.631 -2.804 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.828 13.337 -1.532 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.379 15.231 -1.730 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.417 14.580 -1.098 1.00 0.00 C ATOM 504 OH TYR A 34 -4.049 15.173 -0.029 1.00 0.00 O ATOM 0 H TYR A 34 0.835 13.373 -3.720 1.00 0.00 H new ATOM 0 HA TYR A 34 -0.792 11.072 -3.233 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -0.980 13.500 -5.043 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.197 12.239 -5.061 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.513 11.769 -2.940 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -0.938 15.144 -3.297 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.643 12.830 -1.036 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.059 16.204 -1.388 1.00 0.00 H new ATOM 0 HH TYR A 34 -3.639 16.045 0.151 1.00 0.00 H new ATOM 514 N ILE A 35 0.899 11.263 -6.034 1.00 0.00 N ATOM 515 CA ILE A 35 1.322 10.509 -7.207 1.00 0.00 C ATOM 516 C ILE A 35 1.717 9.085 -6.831 1.00 0.00 C ATOM 517 O ILE A 35 2.589 8.873 -5.989 1.00 0.00 O ATOM 518 CB ILE A 35 2.509 11.188 -7.915 1.00 0.00 C ATOM 519 CG1 ILE A 35 2.030 12.410 -8.702 1.00 0.00 C ATOM 520 CG2 ILE A 35 3.212 10.202 -8.835 1.00 0.00 C ATOM 521 CD1 ILE A 35 3.155 13.213 -9.316 1.00 0.00 C ATOM 0 H ILE A 35 1.387 12.149 -5.903 1.00 0.00 H new ATOM 0 HA ILE A 35 0.471 10.481 -7.888 1.00 0.00 H new ATOM 0 HB ILE A 35 3.221 11.521 -7.160 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.356 12.081 -9.493 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.453 13.055 -8.039 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.049 10.697 -9.328 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.582 9.360 -8.251 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.510 9.841 -9.587 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.741 14.063 -9.858 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.817 13.572 -8.529 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.718 12.583 -10.004 1.00 0.00 H new ATOM 533 N ASP A 36 1.071 8.111 -7.463 1.00 0.00 N ATOM 534 CA ASP A 36 1.356 6.706 -7.198 1.00 0.00 C ATOM 535 C ASP A 36 2.829 6.394 -7.446 1.00 0.00 C ATOM 536 O ASP A 36 3.450 6.908 -8.376 1.00 0.00 O ATOM 537 CB ASP A 36 0.479 5.811 -8.074 1.00 0.00 C ATOM 538 CG ASP A 36 0.803 4.339 -7.907 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.792 3.877 -8.513 1.00 0.00 O ATOM 540 OD2 ASP A 36 0.068 3.651 -7.168 1.00 0.00 O ATOM 0 H ASP A 36 0.346 8.269 -8.163 1.00 0.00 H new ATOM 0 HA ASP A 36 1.132 6.507 -6.150 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.569 5.980 -7.826 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.608 6.092 -9.119 1.00 0.00 H new ATOM 545 N PRO A 37 3.403 5.533 -6.593 1.00 0.00 N ATOM 546 CA PRO A 37 4.810 5.134 -6.698 1.00 0.00 C ATOM 547 C PRO A 37 5.074 4.256 -7.916 1.00 0.00 C ATOM 548 O PRO A 37 6.024 4.486 -8.665 1.00 0.00 O ATOM 549 CB PRO A 37 5.053 4.346 -5.408 1.00 0.00 C ATOM 550 CG PRO A 37 3.708 3.836 -5.017 1.00 0.00 C ATOM 551 CD PRO A 37 2.723 4.882 -5.460 1.00 0.00 C ATOM 0 HA PRO A 37 5.469 5.994 -6.819 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.755 3.528 -5.570 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.477 4.981 -4.630 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.500 2.878 -5.494 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.649 3.676 -3.940 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.774 4.438 -5.762 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.504 5.591 -4.662 1.00 0.00 H new ATOM 559 N ARG A 38 4.227 3.250 -8.109 1.00 0.00 N ATOM 560 CA ARG A 38 4.371 2.336 -9.237 1.00 0.00 C ATOM 561 C ARG A 38 4.409 3.103 -10.555 1.00 0.00 C ATOM 562 O ARG A 38 5.311 2.912 -11.371 1.00 0.00 O ATOM 563 CB ARG A 38 3.219 1.330 -9.253 1.00 0.00 C ATOM 564 CG ARG A 38 3.148 0.465 -8.005 1.00 0.00 C ATOM 565 CD ARG A 38 1.731 -0.029 -7.750 1.00 0.00 C ATOM 566 NE ARG A 38 1.271 -0.935 -8.799 1.00 0.00 N ATOM 567 CZ ARG A 38 0.038 -1.427 -8.855 1.00 0.00 C ATOM 568 NH1 ARG A 38 -0.852 -1.101 -7.928 1.00 0.00 N ATOM 569 NH2 ARG A 38 -0.306 -2.247 -9.840 1.00 0.00 N ATOM 0 H ARG A 38 3.435 3.047 -7.500 1.00 0.00 H new ATOM 0 HA ARG A 38 5.313 1.799 -9.122 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.278 1.869 -9.365 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.323 0.686 -10.126 1.00 0.00 H new ATOM 0 HG2 ARG A 38 3.818 -0.388 -8.113 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.496 1.036 -7.144 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.693 -0.539 -6.788 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.056 0.824 -7.686 1.00 0.00 H new ATOM 0 HE ARG A 38 1.932 -1.205 -9.528 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.591 -0.471 -7.169 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.798 -1.480 -7.973 1.00 0.00 H new ATOM 0 HH21 ARG A 38 0.376 -2.500 -10.555 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -1.253 -2.624 -9.882 1.00 0.00 H new ATOM 583 N THR A 39 3.424 3.972 -10.758 1.00 0.00 N ATOM 584 CA THR A 39 3.344 4.767 -11.978 1.00 0.00 C ATOM 585 C THR A 39 4.374 5.889 -11.970 1.00 0.00 C ATOM 586 O THR A 39 5.199 5.995 -12.877 1.00 0.00 O ATOM 587 CB THR A 39 1.941 5.373 -12.163 1.00 0.00 C ATOM 588 OG1 THR A 39 0.953 4.337 -12.143 1.00 0.00 O ATOM 589 CG2 THR A 39 1.851 6.142 -13.472 1.00 0.00 C ATOM 0 H THR A 39 2.670 4.144 -10.093 1.00 0.00 H new ATOM 0 HA THR A 39 3.552 4.093 -12.809 1.00 0.00 H new ATOM 0 HB THR A 39 1.758 6.065 -11.341 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.063 4.731 -12.260 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.850 6.561 -13.580 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.584 6.949 -13.471 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.054 5.468 -14.304 1.00 0.00 H new ATOM 597 N GLY A 40 4.321 6.729 -10.939 1.00 0.00 N ATOM 598 CA GLY A 40 5.256 7.833 -10.834 1.00 0.00 C ATOM 599 C GLY A 40 6.682 7.368 -10.625 1.00 0.00 C ATOM 600 O GLY A 40 7.184 6.528 -11.371 1.00 0.00 O ATOM 0 H GLY A 40 3.647 6.664 -10.176 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.203 8.437 -11.740 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.962 8.476 -10.005 1.00 0.00 H new TER 604 GLY A 40