USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 349 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 35 THR OG1 : rot -95:sc= 1.21 USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= 1.12 USER MOD Single : A 1 ASP N :NH3+ -173:sc= -0.0836 (180deg=-0.167) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.29 K(o=-0.29,f=-3.3!) USER MOD Single : A 7 ASN : amide:sc= -1.13! C(o=-1.1!,f=-1.4!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0869 USER MOD Single : A 13 SER OG : rot 180:sc= 0.166 USER MOD Single : A 20 MET CE :methyl 170:sc= -0.453 (180deg=-0.484) USER MOD Single : A 23 GLN : amide:sc= -0.966 K(o=-0.97,f=-0.00019) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.029 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0145 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.0236 USER MOD Single : A 30 TYR OH : rot 180:sc= 0.121 USER MOD Single : A 32 HIS : no HD1:sc= -25.6! C(o=-26!,f=-28!) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0151 USER MOD Single : A 39 GLN : amide:sc= -0.181 K(o=-0.18,f=-3!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -17.128 8.652 21.289 1.00 0.00 N ATOM 2 CA ASP A 1 -18.213 8.779 20.273 1.00 0.00 C ATOM 3 C ASP A 1 -17.978 7.794 19.123 1.00 0.00 C ATOM 4 O ASP A 1 -18.877 7.487 18.364 1.00 0.00 O ATOM 5 CB ASP A 1 -18.119 10.221 19.771 1.00 0.00 C ATOM 6 CG ASP A 1 -19.525 10.765 19.514 1.00 0.00 C ATOM 7 OD1 ASP A 1 -20.427 10.391 20.246 1.00 0.00 O ATOM 8 OD2 ASP A 1 -19.676 11.546 18.589 1.00 0.00 O ATOM 0 H1 ASP A 1 -17.358 9.236 22.118 1.00 0.00 H new ATOM 0 H2 ASP A 1 -17.040 7.658 21.580 1.00 0.00 H new ATOM 0 H3 ASP A 1 -16.228 8.973 20.878 1.00 0.00 H new ATOM 0 HA ASP A 1 -19.196 8.555 20.688 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -17.607 10.841 20.507 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -17.529 10.261 18.855 1.00 0.00 H new ATOM 13 N SER A 2 -16.779 7.299 18.988 1.00 0.00 N ATOM 14 CA SER A 2 -16.490 6.336 17.886 1.00 0.00 C ATOM 15 C SER A 2 -16.109 4.969 18.461 1.00 0.00 C ATOM 16 O SER A 2 -15.939 4.812 19.654 1.00 0.00 O ATOM 17 CB SER A 2 -15.311 6.946 17.129 1.00 0.00 C ATOM 18 OG SER A 2 -15.270 8.347 17.371 1.00 0.00 O ATOM 0 H SER A 2 -15.987 7.519 19.592 1.00 0.00 H new ATOM 0 HA SER A 2 -17.353 6.177 17.240 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.378 6.482 17.451 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.411 6.753 16.061 1.00 0.00 H new ATOM 0 HG SER A 2 -14.514 8.740 16.888 1.00 0.00 H new ATOM 24 N PHE A 3 -15.974 3.979 17.621 1.00 0.00 N ATOM 25 CA PHE A 3 -15.603 2.623 18.121 1.00 0.00 C ATOM 26 C PHE A 3 -14.956 1.807 17.000 1.00 0.00 C ATOM 27 O PHE A 3 -13.798 1.445 17.072 1.00 0.00 O ATOM 28 CB PHE A 3 -16.924 1.987 18.555 1.00 0.00 C ATOM 29 CG PHE A 3 -16.643 0.820 19.472 1.00 0.00 C ATOM 30 CD1 PHE A 3 -15.758 0.971 20.546 1.00 0.00 C ATOM 31 CD2 PHE A 3 -17.267 -0.413 19.247 1.00 0.00 C ATOM 32 CE1 PHE A 3 -15.498 -0.110 21.395 1.00 0.00 C ATOM 33 CE2 PHE A 3 -17.007 -1.494 20.098 1.00 0.00 C ATOM 34 CZ PHE A 3 -16.123 -1.343 21.171 1.00 0.00 C ATOM 0 H PHE A 3 -16.104 4.050 16.612 1.00 0.00 H new ATOM 0 HA PHE A 3 -14.884 2.665 18.939 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -17.544 2.724 19.066 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -17.483 1.651 17.681 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -15.276 1.922 20.719 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -17.949 -0.530 18.417 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -14.815 0.006 22.223 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -17.489 -2.445 19.926 1.00 0.00 H new ATOM 0 HZ PHE A 3 -15.922 -2.177 21.827 1.00 0.00 H new ATOM 44 N TRP A 4 -15.694 1.512 15.965 1.00 0.00 N ATOM 45 CA TRP A 4 -15.122 0.718 14.840 1.00 0.00 C ATOM 46 C TRP A 4 -13.870 1.405 14.290 1.00 0.00 C ATOM 47 O TRP A 4 -13.455 2.441 14.772 1.00 0.00 O ATOM 48 CB TRP A 4 -16.223 0.681 13.781 1.00 0.00 C ATOM 49 CG TRP A 4 -17.272 -0.304 14.188 1.00 0.00 C ATOM 50 CD1 TRP A 4 -17.812 -0.398 15.424 1.00 0.00 C ATOM 51 CD2 TRP A 4 -17.914 -1.334 13.381 1.00 0.00 C ATOM 52 NE1 TRP A 4 -18.744 -1.419 15.429 1.00 0.00 N ATOM 53 CE2 TRP A 4 -18.844 -2.026 14.192 1.00 0.00 C ATOM 54 CE3 TRP A 4 -17.783 -1.730 12.037 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -19.616 -3.074 13.689 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -18.557 -2.785 11.528 1.00 0.00 C ATOM 57 CH2 TRP A 4 -19.472 -3.455 12.353 1.00 0.00 C ATOM 0 H TRP A 4 -16.669 1.787 15.849 1.00 0.00 H new ATOM 0 HA TRP A 4 -14.823 -0.283 15.151 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -16.664 1.671 13.665 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -15.803 0.403 12.814 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -17.557 0.223 16.270 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -19.291 -1.691 16.246 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -17.083 -1.219 11.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -20.320 -3.587 14.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -18.447 -3.082 10.496 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -20.065 -4.265 11.955 1.00 0.00 H new ATOM 68 N ASN A 5 -13.264 0.836 13.284 1.00 0.00 N ATOM 69 CA ASN A 5 -12.038 1.457 12.703 1.00 0.00 C ATOM 70 C ASN A 5 -12.342 2.881 12.226 1.00 0.00 C ATOM 71 O ASN A 5 -13.476 3.211 11.940 1.00 0.00 O ATOM 72 CB ASN A 5 -11.663 0.564 11.521 1.00 0.00 C ATOM 73 CG ASN A 5 -10.570 -0.418 11.948 1.00 0.00 C ATOM 74 OD1 ASN A 5 -10.019 -0.300 13.024 1.00 0.00 O ATOM 75 ND2 ASN A 5 -10.232 -1.388 11.144 1.00 0.00 N ATOM 0 H ASN A 5 -13.564 -0.031 12.839 1.00 0.00 H new ATOM 0 HA ASN A 5 -11.229 1.531 13.429 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -12.540 0.019 11.171 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -11.313 1.174 10.688 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.505 -2.048 11.419 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -10.695 -1.486 10.241 1.00 0.00 H new ATOM 82 N PRO A 6 -11.309 3.676 12.156 1.00 0.00 N ATOM 83 CA PRO A 6 -11.457 5.082 11.709 1.00 0.00 C ATOM 84 C PRO A 6 -11.700 5.144 10.199 1.00 0.00 C ATOM 85 O PRO A 6 -12.440 5.975 9.712 1.00 0.00 O ATOM 86 CB PRO A 6 -10.117 5.715 12.072 1.00 0.00 C ATOM 87 CG PRO A 6 -9.146 4.578 12.105 1.00 0.00 C ATOM 88 CD PRO A 6 -9.920 3.342 12.485 1.00 0.00 C ATOM 0 HA PRO A 6 -12.303 5.591 12.171 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.823 6.464 11.337 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -10.167 6.219 13.037 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.670 4.450 11.133 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.352 4.771 12.826 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.577 2.470 11.928 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -9.806 3.110 13.544 1.00 0.00 H new ATOM 96 N ASN A 7 -11.079 4.272 9.456 1.00 0.00 N ATOM 97 CA ASN A 7 -11.271 4.279 7.977 1.00 0.00 C ATOM 98 C ASN A 7 -11.205 2.852 7.428 1.00 0.00 C ATOM 99 O ASN A 7 -10.678 2.611 6.360 1.00 0.00 O ATOM 100 CB ASN A 7 -10.112 5.116 7.434 1.00 0.00 C ATOM 101 CG ASN A 7 -10.173 5.142 5.906 1.00 0.00 C ATOM 102 OD1 ASN A 7 -9.328 4.575 5.242 1.00 0.00 O ATOM 103 ND2 ASN A 7 -11.146 5.780 5.316 1.00 0.00 N ATOM 0 H ASN A 7 -10.446 3.554 9.808 1.00 0.00 H new ATOM 0 HA ASN A 7 -12.240 4.685 7.687 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.167 6.131 7.828 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.161 4.697 7.763 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.197 5.803 4.298 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -11.855 6.256 5.873 1.00 0.00 H new ATOM 110 N ALA A 8 -11.736 1.903 8.150 1.00 0.00 N ATOM 111 CA ALA A 8 -11.703 0.493 7.668 1.00 0.00 C ATOM 112 C ALA A 8 -10.280 0.101 7.267 1.00 0.00 C ATOM 113 O ALA A 8 -9.313 0.671 7.733 1.00 0.00 O ATOM 114 CB ALA A 8 -12.621 0.469 6.446 1.00 0.00 C ATOM 0 H ALA A 8 -12.191 2.043 9.052 1.00 0.00 H new ATOM 0 HA ALA A 8 -12.024 -0.209 8.437 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -12.650 -0.539 6.032 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -13.627 0.769 6.740 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -12.242 1.160 5.693 1.00 0.00 H new ATOM 120 N PHE A 9 -10.148 -0.866 6.404 1.00 0.00 N ATOM 121 CA PHE A 9 -8.794 -1.296 5.966 1.00 0.00 C ATOM 122 C PHE A 9 -8.201 -0.267 5.003 1.00 0.00 C ATOM 123 O PHE A 9 -8.613 0.875 4.964 1.00 0.00 O ATOM 124 CB PHE A 9 -9.018 -2.630 5.254 1.00 0.00 C ATOM 125 CG PHE A 9 -9.712 -2.387 3.935 1.00 0.00 C ATOM 126 CD1 PHE A 9 -11.110 -2.332 3.878 1.00 0.00 C ATOM 127 CD2 PHE A 9 -8.957 -2.215 2.768 1.00 0.00 C ATOM 128 CE1 PHE A 9 -11.753 -2.107 2.655 1.00 0.00 C ATOM 129 CE2 PHE A 9 -9.601 -1.990 1.545 1.00 0.00 C ATOM 130 CZ PHE A 9 -10.998 -1.936 1.489 1.00 0.00 C ATOM 0 H PHE A 9 -10.923 -1.378 5.982 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.098 -1.389 6.799 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -8.064 -3.130 5.088 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -9.620 -3.291 5.878 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -11.692 -2.463 4.778 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -7.879 -2.256 2.811 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -12.831 -2.065 2.611 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -9.019 -1.858 0.645 1.00 0.00 H new ATOM 0 HZ PHE A 9 -11.494 -1.762 0.545 1.00 0.00 H new ATOM 140 N GLU A 10 -7.235 -0.665 4.225 1.00 0.00 N ATOM 141 CA GLU A 10 -6.611 0.285 3.261 1.00 0.00 C ATOM 142 C GLU A 10 -5.920 -0.487 2.132 1.00 0.00 C ATOM 143 O GLU A 10 -5.413 -1.573 2.330 1.00 0.00 O ATOM 144 CB GLU A 10 -5.588 1.070 4.081 1.00 0.00 C ATOM 145 CG GLU A 10 -5.772 2.567 3.827 1.00 0.00 C ATOM 146 CD GLU A 10 -5.211 3.360 5.009 1.00 0.00 C ATOM 147 OE1 GLU A 10 -5.492 2.984 6.135 1.00 0.00 O ATOM 148 OE2 GLU A 10 -4.512 4.329 4.768 1.00 0.00 O ATOM 0 H GLU A 10 -6.849 -1.609 4.214 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.345 0.941 2.794 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.712 0.852 5.142 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.577 0.766 3.809 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.262 2.856 2.908 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.829 2.796 3.691 1.00 0.00 H new ATOM 155 N THR A 11 -5.897 0.065 0.950 1.00 0.00 N ATOM 156 CA THR A 11 -5.240 -0.638 -0.188 1.00 0.00 C ATOM 157 C THR A 11 -3.769 -0.914 0.137 1.00 0.00 C ATOM 158 O THR A 11 -3.335 -0.770 1.264 1.00 0.00 O ATOM 159 CB THR A 11 -5.357 0.325 -1.371 1.00 0.00 C ATOM 160 OG1 THR A 11 -6.596 1.016 -1.295 1.00 0.00 O ATOM 161 CG2 THR A 11 -5.287 -0.461 -2.681 1.00 0.00 C ATOM 0 H THR A 11 -6.305 0.972 0.723 1.00 0.00 H new ATOM 0 HA THR A 11 -5.704 -1.601 -0.400 1.00 0.00 H new ATOM 0 HB THR A 11 -4.538 1.043 -1.338 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.672 1.635 -2.051 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.371 0.226 -3.523 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.336 -0.990 -2.738 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.105 -1.181 -2.718 1.00 0.00 H new ATOM 169 N ASP A 12 -3.000 -1.308 -0.841 1.00 0.00 N ATOM 170 CA ASP A 12 -1.559 -1.593 -0.591 1.00 0.00 C ATOM 171 C ASP A 12 -0.923 -0.452 0.208 1.00 0.00 C ATOM 172 O ASP A 12 -1.318 0.691 0.097 1.00 0.00 O ATOM 173 CB ASP A 12 -0.933 -1.688 -1.982 1.00 0.00 C ATOM 174 CG ASP A 12 -1.162 -0.378 -2.735 1.00 0.00 C ATOM 175 OD1 ASP A 12 -1.844 0.480 -2.199 1.00 0.00 O ATOM 176 OD2 ASP A 12 -0.651 -0.253 -3.837 1.00 0.00 O ATOM 0 H ASP A 12 -3.308 -1.445 -1.804 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.411 -2.504 -0.011 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.135 -1.890 -1.899 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.372 -2.519 -2.534 1.00 0.00 H new ATOM 181 N SER A 13 0.060 -0.755 1.011 1.00 0.00 N ATOM 182 CA SER A 13 0.722 0.312 1.815 1.00 0.00 C ATOM 183 C SER A 13 1.727 1.078 0.955 1.00 0.00 C ATOM 184 O SER A 13 1.602 2.268 0.744 1.00 0.00 O ATOM 185 CB SER A 13 1.437 -0.429 2.944 1.00 0.00 C ATOM 186 OG SER A 13 2.097 -1.570 2.413 1.00 0.00 O ATOM 0 H SER A 13 0.433 -1.695 1.145 1.00 0.00 H new ATOM 0 HA SER A 13 0.009 1.044 2.195 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.158 0.230 3.428 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.720 -0.732 3.707 1.00 0.00 H new ATOM 0 HG SER A 13 2.558 -2.047 3.135 1.00 0.00 H new ATOM 192 N ASP A 14 2.721 0.401 0.457 1.00 0.00 N ATOM 193 CA ASP A 14 3.739 1.085 -0.391 1.00 0.00 C ATOM 194 C ASP A 14 4.792 0.083 -0.873 1.00 0.00 C ATOM 195 O ASP A 14 5.979 0.326 -0.781 1.00 0.00 O ATOM 196 CB ASP A 14 4.375 2.133 0.524 1.00 0.00 C ATOM 197 CG ASP A 14 4.313 3.506 -0.148 1.00 0.00 C ATOM 198 OD1 ASP A 14 3.546 3.650 -1.086 1.00 0.00 O ATOM 199 OD2 ASP A 14 5.033 4.390 0.287 1.00 0.00 O ATOM 0 H ASP A 14 2.875 -0.597 0.599 1.00 0.00 H new ATOM 0 HA ASP A 14 3.299 1.533 -1.282 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.852 2.161 1.480 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.411 1.866 0.734 1.00 0.00 H new ATOM 204 N LEU A 15 4.369 -1.040 -1.385 1.00 0.00 N ATOM 205 CA LEU A 15 5.352 -2.052 -1.873 1.00 0.00 C ATOM 206 C LEU A 15 6.027 -1.557 -3.152 1.00 0.00 C ATOM 207 O LEU A 15 5.586 -0.598 -3.755 1.00 0.00 O ATOM 208 CB LEU A 15 4.528 -3.308 -2.163 1.00 0.00 C ATOM 209 CG LEU A 15 4.265 -4.060 -0.857 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.590 -4.563 -0.282 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.600 -3.118 0.148 1.00 0.00 C ATOM 0 H LEU A 15 3.388 -1.301 -1.487 1.00 0.00 H new ATOM 0 HA LEU A 15 6.140 -2.241 -1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.584 -3.035 -2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.060 -3.951 -2.864 1.00 0.00 H new ATOM 0 HG LEU A 15 3.608 -4.908 -1.052 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.403 -5.099 0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.066 -5.234 -0.997 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.247 -3.715 -0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.412 -3.653 1.079 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.258 -2.271 0.343 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.656 -2.758 -0.260 1.00 0.00 H new ATOM 223 N PRO A 16 7.072 -2.237 -3.530 1.00 0.00 N ATOM 224 CA PRO A 16 7.813 -1.873 -4.762 1.00 0.00 C ATOM 225 C PRO A 16 6.953 -2.156 -5.993 1.00 0.00 C ATOM 226 O PRO A 16 5.745 -2.260 -5.907 1.00 0.00 O ATOM 227 CB PRO A 16 9.042 -2.780 -4.722 1.00 0.00 C ATOM 228 CG PRO A 16 8.629 -3.939 -3.876 1.00 0.00 C ATOM 229 CD PRO A 16 7.659 -3.403 -2.859 1.00 0.00 C ATOM 0 HA PRO A 16 8.079 -0.817 -4.815 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.329 -3.102 -5.723 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.902 -2.264 -4.295 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.164 -4.716 -4.483 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.493 -4.390 -3.388 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.900 -4.141 -2.599 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.161 -3.123 -1.933 1.00 0.00 H new ATOM 237 N ALA A 17 7.557 -2.272 -7.141 1.00 0.00 N ATOM 238 CA ALA A 17 6.760 -2.537 -8.373 1.00 0.00 C ATOM 239 C ALA A 17 6.731 -4.035 -8.687 1.00 0.00 C ATOM 240 O ALA A 17 7.756 -4.669 -8.839 1.00 0.00 O ATOM 241 CB ALA A 17 7.480 -1.770 -9.483 1.00 0.00 C ATOM 0 H ALA A 17 8.564 -2.195 -7.281 1.00 0.00 H new ATOM 0 HA ALA A 17 5.722 -2.222 -8.263 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.953 -1.915 -10.426 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.500 -0.708 -9.238 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.501 -2.140 -9.577 1.00 0.00 H new ATOM 247 N GLY A 18 5.559 -4.600 -8.793 1.00 0.00 N ATOM 248 CA GLY A 18 5.455 -6.052 -9.106 1.00 0.00 C ATOM 249 C GLY A 18 5.130 -6.838 -7.836 1.00 0.00 C ATOM 250 O GLY A 18 4.736 -7.983 -7.895 1.00 0.00 O ATOM 0 H GLY A 18 4.668 -4.117 -8.676 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.679 -6.217 -9.854 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.392 -6.408 -9.534 1.00 0.00 H new ATOM 254 N TRP A 19 5.288 -6.241 -6.686 1.00 0.00 N ATOM 255 CA TRP A 19 4.979 -6.979 -5.427 1.00 0.00 C ATOM 256 C TRP A 19 3.551 -6.670 -4.973 1.00 0.00 C ATOM 257 O TRP A 19 3.093 -5.547 -5.055 1.00 0.00 O ATOM 258 CB TRP A 19 5.998 -6.473 -4.406 1.00 0.00 C ATOM 259 CG TRP A 19 7.260 -7.265 -4.535 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.347 -6.884 -5.247 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.587 -8.563 -3.956 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.319 -7.860 -5.137 1.00 0.00 N ATOM 263 CE2 TRP A 19 8.899 -8.917 -4.353 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.880 -9.460 -3.133 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.489 -10.114 -3.949 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.472 -10.668 -2.725 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.774 -10.993 -3.132 1.00 0.00 C ATOM 0 H TRP A 19 5.615 -5.283 -6.563 1.00 0.00 H new ATOM 0 HA TRP A 19 5.042 -8.060 -5.554 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.201 -5.415 -4.571 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.597 -6.568 -3.397 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.439 -5.967 -5.809 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.236 -7.806 -5.581 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.877 -9.219 -2.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.492 -10.360 -4.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.921 -11.350 -2.094 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.224 -11.922 -2.814 1.00 0.00 H new ATOM 278 N MET A 20 2.842 -7.658 -4.504 1.00 0.00 N ATOM 279 CA MET A 20 1.441 -7.422 -4.056 1.00 0.00 C ATOM 280 C MET A 20 1.312 -7.653 -2.550 1.00 0.00 C ATOM 281 O MET A 20 2.155 -8.269 -1.927 1.00 0.00 O ATOM 282 CB MET A 20 0.602 -8.448 -4.817 1.00 0.00 C ATOM 283 CG MET A 20 0.991 -8.436 -6.296 1.00 0.00 C ATOM 284 SD MET A 20 -0.426 -7.904 -7.288 1.00 0.00 S ATOM 285 CE MET A 20 -0.130 -6.122 -7.170 1.00 0.00 C ATOM 0 H MET A 20 3.172 -8.619 -4.411 1.00 0.00 H new ATOM 0 HA MET A 20 1.121 -6.398 -4.250 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.758 -9.442 -4.398 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.458 -8.218 -4.708 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.834 -7.763 -6.456 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.313 -9.430 -6.606 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.790 -5.597 -7.861 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.330 -5.787 -6.152 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.908 -5.908 -7.426 1.00 0.00 H new ATOM 295 N ARG A 21 0.250 -7.175 -1.967 1.00 0.00 N ATOM 296 CA ARG A 21 0.041 -7.372 -0.506 1.00 0.00 C ATOM 297 C ARG A 21 -1.267 -8.132 -0.279 1.00 0.00 C ATOM 298 O ARG A 21 -2.343 -7.577 -0.377 1.00 0.00 O ATOM 299 CB ARG A 21 -0.045 -5.962 0.080 1.00 0.00 C ATOM 300 CG ARG A 21 0.161 -6.026 1.594 1.00 0.00 C ATOM 301 CD ARG A 21 -0.038 -4.633 2.197 1.00 0.00 C ATOM 302 NE ARG A 21 0.038 -4.838 3.669 1.00 0.00 N ATOM 303 CZ ARG A 21 0.654 -3.965 4.419 1.00 0.00 C ATOM 304 NH1 ARG A 21 0.024 -2.900 4.832 1.00 0.00 N ATOM 305 NH2 ARG A 21 1.900 -4.158 4.756 1.00 0.00 N ATOM 0 H ARG A 21 -0.487 -6.653 -2.442 1.00 0.00 H new ATOM 0 HA ARG A 21 0.840 -7.949 -0.040 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.711 -5.321 -0.374 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.015 -5.521 -0.147 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.543 -6.730 2.038 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.163 -6.392 1.820 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.731 -3.941 1.854 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.000 -4.210 1.906 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.391 -5.661 4.092 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.950 -2.749 4.569 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.505 -2.218 5.418 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.392 -4.991 4.433 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.381 -3.476 5.342 1.00 0.00 H new ATOM 319 N VAL A 22 -1.186 -9.401 0.012 1.00 0.00 N ATOM 320 CA VAL A 22 -2.430 -10.190 0.227 1.00 0.00 C ATOM 321 C VAL A 22 -2.622 -10.495 1.711 1.00 0.00 C ATOM 322 O VAL A 22 -1.703 -10.412 2.499 1.00 0.00 O ATOM 323 CB VAL A 22 -2.218 -11.483 -0.554 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.550 -12.223 -0.688 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.672 -11.155 -1.946 1.00 0.00 C ATOM 0 H VAL A 22 -0.315 -9.924 0.110 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.317 -9.649 -0.103 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.505 -12.114 -0.024 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.398 -13.147 -1.246 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.937 -12.457 0.304 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.265 -11.593 -1.217 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.520 -12.079 -2.504 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.384 -10.523 -2.477 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.722 -10.629 -1.850 1.00 0.00 H new ATOM 335 N GLN A 23 -3.816 -10.852 2.092 1.00 0.00 N ATOM 336 CA GLN A 23 -4.087 -11.171 3.520 1.00 0.00 C ATOM 337 C GLN A 23 -4.601 -12.608 3.646 1.00 0.00 C ATOM 338 O GLN A 23 -5.790 -12.847 3.726 1.00 0.00 O ATOM 339 CB GLN A 23 -5.161 -10.173 3.961 1.00 0.00 C ATOM 340 CG GLN A 23 -6.169 -9.943 2.831 1.00 0.00 C ATOM 341 CD GLN A 23 -7.256 -8.977 3.303 1.00 0.00 C ATOM 342 OE1 GLN A 23 -8.382 -9.044 2.853 1.00 0.00 O ATOM 343 NE2 GLN A 23 -6.966 -8.073 4.201 1.00 0.00 N ATOM 0 H GLN A 23 -4.621 -10.937 1.471 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.192 -11.095 4.137 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.675 -10.549 4.845 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -4.696 -9.228 4.241 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.663 -9.537 1.955 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.616 -10.891 2.530 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.021 -8.015 4.580 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.685 -7.425 4.523 1.00 0.00 H new ATOM 352 N ASP A 24 -3.716 -13.567 3.660 1.00 0.00 N ATOM 353 CA ASP A 24 -4.159 -14.985 3.776 1.00 0.00 C ATOM 354 C ASP A 24 -4.588 -15.294 5.213 1.00 0.00 C ATOM 355 O ASP A 24 -4.241 -14.589 6.140 1.00 0.00 O ATOM 356 CB ASP A 24 -2.937 -15.812 3.389 1.00 0.00 C ATOM 357 CG ASP A 24 -3.219 -16.562 2.087 1.00 0.00 C ATOM 358 OD1 ASP A 24 -3.887 -16.001 1.235 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.762 -17.687 1.963 1.00 0.00 O ATOM 0 H ASP A 24 -2.707 -13.430 3.596 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.017 -15.203 3.140 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.070 -15.163 3.267 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.697 -16.519 4.183 1.00 0.00 H new ATOM 364 N THR A 25 -5.343 -16.342 5.403 1.00 0.00 N ATOM 365 CA THR A 25 -5.796 -16.694 6.779 1.00 0.00 C ATOM 366 C THR A 25 -4.594 -16.815 7.718 1.00 0.00 C ATOM 367 O THR A 25 -4.722 -16.719 8.922 1.00 0.00 O ATOM 368 CB THR A 25 -6.498 -18.046 6.631 1.00 0.00 C ATOM 369 OG1 THR A 25 -5.776 -18.853 5.711 1.00 0.00 O ATOM 370 CG2 THR A 25 -7.922 -17.831 6.118 1.00 0.00 C ATOM 0 H THR A 25 -5.665 -16.969 4.666 1.00 0.00 H new ATOM 0 HA THR A 25 -6.454 -15.936 7.203 1.00 0.00 H new ATOM 0 HB THR A 25 -6.537 -18.544 7.600 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.223 -19.720 5.616 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.420 -18.795 6.013 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.474 -17.212 6.825 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.888 -17.333 5.149 1.00 0.00 H new ATOM 378 N SER A 26 -3.425 -17.024 7.178 1.00 0.00 N ATOM 379 CA SER A 26 -2.217 -17.150 8.041 1.00 0.00 C ATOM 380 C SER A 26 -1.663 -15.765 8.380 1.00 0.00 C ATOM 381 O SER A 26 -1.118 -15.547 9.444 1.00 0.00 O ATOM 382 CB SER A 26 -1.212 -17.941 7.206 1.00 0.00 C ATOM 383 OG SER A 26 -1.369 -19.330 7.472 1.00 0.00 O ATOM 0 H SER A 26 -3.254 -17.113 6.176 1.00 0.00 H new ATOM 0 HA SER A 26 -2.436 -17.644 8.988 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.367 -17.742 6.145 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.196 -17.626 7.444 1.00 0.00 H new ATOM 0 HG SER A 26 -0.726 -19.840 6.936 1.00 0.00 H new ATOM 389 N GLY A 27 -1.798 -14.828 7.484 1.00 0.00 N ATOM 390 CA GLY A 27 -1.280 -13.457 7.755 1.00 0.00 C ATOM 391 C GLY A 27 -1.094 -12.711 6.433 1.00 0.00 C ATOM 392 O GLY A 27 -1.132 -13.294 5.369 1.00 0.00 O ATOM 0 H GLY A 27 -2.245 -14.952 6.575 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.975 -12.915 8.396 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.332 -13.514 8.289 1.00 0.00 H new ATOM 396 N THR A 28 -0.892 -11.423 6.492 1.00 0.00 N ATOM 397 CA THR A 28 -0.703 -10.640 5.238 1.00 0.00 C ATOM 398 C THR A 28 0.728 -10.802 4.724 1.00 0.00 C ATOM 399 O THR A 28 1.678 -10.407 5.370 1.00 0.00 O ATOM 400 CB THR A 28 -0.972 -9.187 5.632 1.00 0.00 C ATOM 401 OG1 THR A 28 -1.977 -9.150 6.636 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.442 -8.402 4.408 1.00 0.00 C ATOM 0 H THR A 28 -0.850 -10.879 7.354 1.00 0.00 H new ATOM 0 HA THR A 28 -1.366 -10.974 4.440 1.00 0.00 H new ATOM 0 HB THR A 28 -0.056 -8.739 6.017 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.150 -8.220 6.892 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.633 -7.367 4.691 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.670 -8.431 3.639 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.358 -8.847 4.020 1.00 0.00 H new ATOM 410 N TYR A 29 0.892 -11.383 3.565 1.00 0.00 N ATOM 411 CA TYR A 29 2.268 -11.566 3.020 1.00 0.00 C ATOM 412 C TYR A 29 2.457 -10.746 1.742 1.00 0.00 C ATOM 413 O TYR A 29 1.729 -9.809 1.477 1.00 0.00 O ATOM 414 CB TYR A 29 2.386 -13.061 2.718 1.00 0.00 C ATOM 415 CG TYR A 29 1.413 -13.439 1.628 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.094 -13.775 1.951 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.832 -13.458 0.292 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.807 -14.129 0.940 1.00 0.00 C ATOM 419 CE2 TYR A 29 0.932 -13.812 -0.720 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.388 -14.148 -0.395 1.00 0.00 C ATOM 421 OH TYR A 29 -1.277 -14.497 -1.392 1.00 0.00 O ATOM 0 H TYR A 29 0.138 -11.736 2.976 1.00 0.00 H new ATOM 0 HA TYR A 29 3.030 -11.230 3.724 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.404 -13.300 2.409 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.182 -13.641 3.618 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.229 -13.761 2.981 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.850 -13.199 0.042 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.825 -14.387 1.190 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.255 -13.826 -1.750 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.826 -14.458 -2.261 1.00 0.00 H new ATOM 431 N TYR A 30 3.432 -11.096 0.951 1.00 0.00 N ATOM 432 CA TYR A 30 3.679 -10.347 -0.314 1.00 0.00 C ATOM 433 C TYR A 30 3.771 -11.324 -1.489 1.00 0.00 C ATOM 434 O TYR A 30 4.537 -12.267 -1.466 1.00 0.00 O ATOM 435 CB TYR A 30 5.014 -9.634 -0.094 1.00 0.00 C ATOM 436 CG TYR A 30 4.859 -8.613 1.007 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.065 -7.479 0.801 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.504 -8.801 2.236 1.00 0.00 C ATOM 439 CE1 TYR A 30 3.916 -6.532 1.820 1.00 0.00 C ATOM 440 CE2 TYR A 30 5.356 -7.854 3.256 1.00 0.00 C ATOM 441 CZ TYR A 30 4.562 -6.719 3.049 1.00 0.00 C ATOM 442 OH TYR A 30 4.416 -5.786 4.055 1.00 0.00 O ATOM 0 H TYR A 30 4.071 -11.871 1.126 1.00 0.00 H new ATOM 0 HA TYR A 30 2.879 -9.644 -0.548 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.786 -10.357 0.171 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.335 -9.147 -1.015 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.566 -7.335 -0.146 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.115 -9.677 2.397 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.303 -5.657 1.659 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.854 -7.999 4.203 1.00 0.00 H new ATOM 0 HH TYR A 30 4.929 -6.069 4.841 1.00 0.00 H new ATOM 452 N TRP A 31 2.987 -11.113 -2.511 1.00 0.00 N ATOM 453 CA TRP A 31 3.021 -12.036 -3.682 1.00 0.00 C ATOM 454 C TRP A 31 3.865 -11.440 -4.813 1.00 0.00 C ATOM 455 O TRP A 31 3.535 -10.416 -5.377 1.00 0.00 O ATOM 456 CB TRP A 31 1.558 -12.178 -4.108 1.00 0.00 C ATOM 457 CG TRP A 31 1.481 -12.713 -5.502 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.402 -13.520 -6.079 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.444 -12.495 -6.502 1.00 0.00 C ATOM 460 NE1 TRP A 31 1.995 -13.810 -7.369 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.795 -13.201 -7.677 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.754 -11.760 -6.503 1.00 0.00 C ATOM 463 CZ2 TRP A 31 -0.015 -13.180 -8.812 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.572 -11.735 -7.645 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.204 -12.443 -8.797 1.00 0.00 C ATOM 0 H TRP A 31 2.324 -10.341 -2.586 1.00 0.00 H new ATOM 0 HA TRP A 31 3.471 -12.998 -3.439 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.035 -12.846 -3.424 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.059 -11.210 -4.053 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.306 -13.879 -5.609 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.518 -14.402 -8.014 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.048 -11.211 -5.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.274 -13.729 -9.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.490 -11.167 -7.635 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.837 -12.420 -9.672 1.00 0.00 H new ATOM 476 N HIS A 32 4.948 -12.083 -5.149 1.00 0.00 N ATOM 477 CA HIS A 32 5.816 -11.568 -6.247 1.00 0.00 C ATOM 478 C HIS A 32 5.208 -11.931 -7.606 1.00 0.00 C ATOM 479 O HIS A 32 5.182 -13.077 -8.007 1.00 0.00 O ATOM 480 CB HIS A 32 7.168 -12.257 -6.040 1.00 0.00 C ATOM 481 CG HIS A 32 8.275 -11.301 -6.395 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.610 -11.598 -6.167 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.262 -10.049 -6.960 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.337 -10.549 -6.592 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.566 -9.578 -7.085 1.00 0.00 N ATOM 0 H HIS A 32 5.271 -12.945 -4.710 1.00 0.00 H new ATOM 0 HA HIS A 32 5.917 -10.483 -6.231 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.269 -12.580 -5.004 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.232 -13.151 -6.660 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.375 -9.512 -7.261 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.415 -10.499 -6.540 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.867 -8.683 -7.471 1.00 0.00 H new ATOM 493 N ILE A 33 4.701 -10.953 -8.301 1.00 0.00 N ATOM 494 CA ILE A 33 4.065 -11.196 -9.628 1.00 0.00 C ATOM 495 C ILE A 33 5.081 -11.615 -10.711 1.00 0.00 C ATOM 496 O ILE A 33 4.748 -12.402 -11.575 1.00 0.00 O ATOM 497 CB ILE A 33 3.429 -9.856 -9.993 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.449 -9.444 -8.892 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.679 -9.990 -11.319 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.829 -8.089 -9.239 1.00 0.00 C ATOM 0 H ILE A 33 4.700 -9.978 -8.002 1.00 0.00 H new ATOM 0 HA ILE A 33 3.351 -12.017 -9.573 1.00 0.00 H new ATOM 0 HB ILE A 33 4.207 -9.099 -10.092 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.668 -10.197 -8.786 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.966 -9.384 -7.934 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.225 -9.033 -11.579 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.376 -10.286 -12.103 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.900 -10.746 -11.222 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.131 -7.796 -8.454 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.616 -7.339 -9.323 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.297 -8.164 -10.188 1.00 0.00 H new ATOM 512 N PRO A 34 6.274 -11.066 -10.665 1.00 0.00 N ATOM 513 CA PRO A 34 7.286 -11.399 -11.701 1.00 0.00 C ATOM 514 C PRO A 34 7.829 -12.822 -11.522 1.00 0.00 C ATOM 515 O PRO A 34 7.697 -13.655 -12.396 1.00 0.00 O ATOM 516 CB PRO A 34 8.378 -10.356 -11.488 1.00 0.00 C ATOM 517 CG PRO A 34 8.241 -9.929 -10.062 1.00 0.00 C ATOM 518 CD PRO A 34 6.796 -10.112 -9.676 1.00 0.00 C ATOM 0 HA PRO A 34 6.874 -11.378 -12.710 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.366 -10.775 -11.680 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.253 -9.511 -12.166 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.889 -10.524 -9.419 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.542 -8.888 -9.942 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.701 -10.499 -8.661 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.253 -9.168 -9.709 1.00 0.00 H new ATOM 526 N THR A 35 8.443 -13.109 -10.409 1.00 0.00 N ATOM 527 CA THR A 35 8.993 -14.482 -10.203 1.00 0.00 C ATOM 528 C THR A 35 7.919 -15.407 -9.627 1.00 0.00 C ATOM 529 O THR A 35 7.981 -16.611 -9.770 1.00 0.00 O ATOM 530 CB THR A 35 10.140 -14.308 -9.208 1.00 0.00 C ATOM 531 OG1 THR A 35 10.618 -15.587 -8.812 1.00 0.00 O ATOM 532 CG2 THR A 35 9.642 -13.545 -7.982 1.00 0.00 C ATOM 0 H THR A 35 8.588 -12.459 -9.636 1.00 0.00 H new ATOM 0 HA THR A 35 9.329 -14.932 -11.137 1.00 0.00 H new ATOM 0 HB THR A 35 10.948 -13.747 -9.678 1.00 0.00 H new ATOM 0 HG1 THR A 35 10.187 -15.852 -7.973 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.461 -13.421 -7.273 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.275 -12.565 -8.287 1.00 0.00 H new ATOM 0 HG23 THR A 35 8.834 -14.103 -7.509 1.00 0.00 H new ATOM 540 N GLY A 36 6.933 -14.854 -8.977 1.00 0.00 N ATOM 541 CA GLY A 36 5.856 -15.703 -8.394 1.00 0.00 C ATOM 542 C GLY A 36 6.226 -16.090 -6.962 1.00 0.00 C ATOM 543 O GLY A 36 5.399 -16.550 -6.200 1.00 0.00 O ATOM 0 H GLY A 36 6.826 -13.851 -8.824 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.909 -15.163 -8.402 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.718 -16.599 -8.999 1.00 0.00 H new ATOM 547 N THR A 37 7.461 -15.908 -6.588 1.00 0.00 N ATOM 548 CA THR A 37 7.881 -16.268 -5.203 1.00 0.00 C ATOM 549 C THR A 37 7.052 -15.490 -4.181 1.00 0.00 C ATOM 550 O THR A 37 6.513 -14.446 -4.474 1.00 0.00 O ATOM 551 CB THR A 37 9.346 -15.852 -5.109 1.00 0.00 C ATOM 552 OG1 THR A 37 10.007 -16.159 -6.329 1.00 0.00 O ATOM 553 CG2 THR A 37 10.016 -16.598 -3.958 1.00 0.00 C ATOM 0 H THR A 37 8.198 -15.526 -7.180 1.00 0.00 H new ATOM 0 HA THR A 37 7.740 -17.329 -4.997 1.00 0.00 H new ATOM 0 HB THR A 37 9.408 -14.779 -4.927 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.947 -15.890 -6.268 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.062 -16.300 -3.892 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.510 -16.356 -3.024 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.955 -17.672 -4.136 1.00 0.00 H new ATOM 561 N THR A 38 6.956 -15.988 -2.981 1.00 0.00 N ATOM 562 CA THR A 38 6.169 -15.274 -1.935 1.00 0.00 C ATOM 563 C THR A 38 7.071 -14.932 -0.746 1.00 0.00 C ATOM 564 O THR A 38 8.142 -15.485 -0.589 1.00 0.00 O ATOM 565 CB THR A 38 5.073 -16.256 -1.518 1.00 0.00 C ATOM 566 OG1 THR A 38 5.514 -17.585 -1.757 1.00 0.00 O ATOM 567 CG2 THR A 38 3.806 -15.981 -2.330 1.00 0.00 C ATOM 0 H THR A 38 7.389 -16.860 -2.677 1.00 0.00 H new ATOM 0 HA THR A 38 5.750 -14.336 -2.299 1.00 0.00 H new ATOM 0 HB THR A 38 4.856 -16.132 -0.457 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.813 -18.215 -1.489 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.025 -16.681 -2.033 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.469 -14.961 -2.145 1.00 0.00 H new ATOM 0 HG23 THR A 38 4.020 -16.105 -3.392 1.00 0.00 H new ATOM 575 N GLN A 39 6.651 -14.025 0.094 1.00 0.00 N ATOM 576 CA GLN A 39 7.491 -13.654 1.268 1.00 0.00 C ATOM 577 C GLN A 39 6.602 -13.228 2.440 1.00 0.00 C ATOM 578 O GLN A 39 5.451 -13.604 2.525 1.00 0.00 O ATOM 579 CB GLN A 39 8.349 -12.483 0.787 1.00 0.00 C ATOM 580 CG GLN A 39 9.306 -12.968 -0.304 1.00 0.00 C ATOM 581 CD GLN A 39 10.568 -12.103 -0.297 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.753 -11.284 0.581 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.451 -12.252 -1.247 1.00 0.00 N ATOM 0 H GLN A 39 5.765 -13.526 0.018 1.00 0.00 H new ATOM 0 HA GLN A 39 8.101 -14.486 1.620 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.713 -11.687 0.400 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.913 -12.064 1.621 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.567 -14.013 -0.135 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.821 -12.914 -1.279 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.296 -12.940 -1.984 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.296 -11.681 -1.252 1.00 0.00 H new ATOM 592 N TRP A 40 7.127 -12.449 3.346 1.00 0.00 N ATOM 593 CA TRP A 40 6.308 -12.006 4.511 1.00 0.00 C ATOM 594 C TRP A 40 6.659 -10.565 4.895 1.00 0.00 C ATOM 595 O TRP A 40 5.810 -9.795 5.297 1.00 0.00 O ATOM 596 CB TRP A 40 6.676 -12.968 5.641 1.00 0.00 C ATOM 597 CG TRP A 40 6.266 -14.356 5.266 1.00 0.00 C ATOM 598 CD1 TRP A 40 7.101 -15.314 4.800 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.940 -14.958 5.317 1.00 0.00 C ATOM 600 NE1 TRP A 40 6.370 -16.464 4.561 1.00 0.00 N ATOM 601 CE2 TRP A 40 5.035 -16.295 4.865 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.677 -14.478 5.709 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.916 -17.127 4.802 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.549 -15.314 5.647 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.668 -16.636 5.194 1.00 0.00 C ATOM 0 H TRP A 40 8.086 -12.101 3.331 1.00 0.00 H new ATOM 0 HA TRP A 40 5.240 -12.021 4.292 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.749 -12.932 5.829 1.00 0.00 H new ATOM 0 HB3 TRP A 40 6.181 -12.668 6.564 1.00 0.00 H new ATOM 0 HD1 TRP A 40 8.163 -15.199 4.641 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.770 -17.332 4.203 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.574 -13.462 6.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 4.014 -18.144 4.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.584 -14.936 5.950 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.797 -17.273 5.148 1.00 0.00 H new ATOM 616 N GLU A 41 7.906 -10.193 4.776 1.00 0.00 N ATOM 617 CA GLU A 41 8.309 -8.803 5.137 1.00 0.00 C ATOM 618 C GLU A 41 8.241 -7.894 3.906 1.00 0.00 C ATOM 619 O GLU A 41 8.200 -8.366 2.788 1.00 0.00 O ATOM 620 CB GLU A 41 9.750 -8.923 5.636 1.00 0.00 C ATOM 621 CG GLU A 41 9.834 -10.023 6.697 1.00 0.00 C ATOM 622 CD GLU A 41 11.294 -10.437 6.889 1.00 0.00 C ATOM 623 OE1 GLU A 41 12.158 -9.741 6.383 1.00 0.00 O ATOM 624 OE2 GLU A 41 11.523 -11.443 7.539 1.00 0.00 O ATOM 0 H GLU A 41 8.662 -10.792 4.445 1.00 0.00 H new ATOM 0 HA GLU A 41 7.652 -8.367 5.890 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.416 -9.154 4.804 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.081 -7.973 6.055 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.419 -9.666 7.640 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.238 -10.883 6.392 1.00 0.00 H new ATOM 631 N PRO A 42 8.231 -6.613 4.159 1.00 0.00 N ATOM 632 CA PRO A 42 8.168 -5.617 3.061 1.00 0.00 C ATOM 633 C PRO A 42 9.511 -5.537 2.329 1.00 0.00 C ATOM 634 O PRO A 42 10.490 -5.073 2.879 1.00 0.00 O ATOM 635 CB PRO A 42 7.864 -4.308 3.783 1.00 0.00 C ATOM 636 CG PRO A 42 8.375 -4.505 5.176 1.00 0.00 C ATOM 637 CD PRO A 42 8.278 -5.978 5.481 1.00 0.00 C ATOM 0 HA PRO A 42 7.425 -5.864 2.302 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.357 -3.466 3.297 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.795 -4.096 3.781 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.406 -4.162 5.260 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.787 -3.925 5.887 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.135 -6.323 6.059 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.387 -6.207 6.065 1.00 0.00 H new ATOM 645 N PRO A 43 9.509 -5.993 1.106 1.00 0.00 N ATOM 646 CA PRO A 43 10.743 -5.974 0.283 1.00 0.00 C ATOM 647 C PRO A 43 11.060 -4.546 -0.173 1.00 0.00 C ATOM 648 O PRO A 43 10.790 -4.169 -1.295 1.00 0.00 O ATOM 649 CB PRO A 43 10.391 -6.857 -0.911 1.00 0.00 C ATOM 650 CG PRO A 43 8.899 -6.798 -1.011 1.00 0.00 C ATOM 651 CD PRO A 43 8.370 -6.567 0.382 1.00 0.00 C ATOM 0 HA PRO A 43 11.623 -6.324 0.823 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.862 -6.492 -1.824 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.736 -7.880 -0.761 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.589 -5.994 -1.679 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.504 -7.726 -1.424 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.517 -5.888 0.377 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.034 -7.497 0.840 1.00 0.00 H new ATOM 659 N GLY A 44 11.629 -3.750 0.690 1.00 0.00 N ATOM 660 CA GLY A 44 11.960 -2.349 0.304 1.00 0.00 C ATOM 661 C GLY A 44 13.383 -2.015 0.755 1.00 0.00 C ATOM 662 O GLY A 44 13.656 -0.927 1.222 1.00 0.00 O ATOM 0 H GLY A 44 11.879 -4.009 1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 44 11.872 -2.228 -0.776 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.251 -1.658 0.761 1.00 0.00 H new ATOM 666 N ARG A 45 14.292 -2.942 0.623 1.00 0.00 N ATOM 667 CA ARG A 45 15.696 -2.676 1.044 1.00 0.00 C ATOM 668 C ARG A 45 16.567 -2.371 -0.177 1.00 0.00 C ATOM 669 O ARG A 45 17.767 -2.565 -0.160 1.00 0.00 O ATOM 670 CB ARG A 45 16.157 -3.966 1.724 1.00 0.00 C ATOM 671 CG ARG A 45 15.676 -3.980 3.176 1.00 0.00 C ATOM 672 CD ARG A 45 16.021 -5.328 3.815 1.00 0.00 C ATOM 673 NE ARG A 45 15.514 -5.232 5.212 1.00 0.00 N ATOM 674 CZ ARG A 45 14.268 -4.915 5.434 1.00 0.00 C ATOM 675 NH1 ARG A 45 13.340 -5.828 5.361 1.00 0.00 N ATOM 676 NH2 ARG A 45 13.951 -3.684 5.729 1.00 0.00 N ATOM 0 H ARG A 45 14.123 -3.873 0.241 1.00 0.00 H new ATOM 0 HA ARG A 45 15.771 -1.816 1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 45 15.762 -4.831 1.191 1.00 0.00 H new ATOM 0 HB3 ARG A 45 17.244 -4.039 1.690 1.00 0.00 H new ATOM 0 HG2 ARG A 45 16.146 -3.170 3.734 1.00 0.00 H new ATOM 0 HG3 ARG A 45 14.600 -3.812 3.215 1.00 0.00 H new ATOM 0 HD2 ARG A 45 15.549 -6.151 3.279 1.00 0.00 H new ATOM 0 HD3 ARG A 45 17.095 -5.510 3.797 1.00 0.00 H new ATOM 0 HE ARG A 45 16.141 -5.414 5.996 1.00 0.00 H new ATOM 0 HH11 ARG A 45 13.588 -6.790 5.130 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.366 -5.580 5.535 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.677 -2.970 5.786 1.00 0.00 H new ATOM 0 HH22 ARG A 45 12.977 -3.436 5.903 1.00 0.00 H new ATOM 690 N ALA A 46 15.973 -1.899 -1.239 1.00 0.00 N ATOM 691 CA ALA A 46 16.768 -1.585 -2.460 1.00 0.00 C ATOM 692 C ALA A 46 15.987 -0.634 -3.372 1.00 0.00 C ATOM 693 O ALA A 46 16.229 -0.559 -4.560 1.00 0.00 O ATOM 694 CB ALA A 46 16.981 -2.933 -3.150 1.00 0.00 C ATOM 0 H ALA A 46 14.972 -1.717 -1.314 1.00 0.00 H new ATOM 0 HA ALA A 46 17.711 -1.093 -2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 46 17.561 -2.788 -4.062 1.00 0.00 H new ATOM 0 HB2 ALA A 46 17.520 -3.603 -2.480 1.00 0.00 H new ATOM 0 HB3 ALA A 46 16.014 -3.370 -3.401 1.00 0.00 H new ATOM 700 N SER A 47 15.050 0.092 -2.824 1.00 0.00 N ATOM 701 CA SER A 47 14.256 1.036 -3.660 1.00 0.00 C ATOM 702 C SER A 47 13.527 2.049 -2.772 1.00 0.00 C ATOM 703 O SER A 47 12.314 2.063 -2.712 1.00 0.00 O ATOM 704 CB SER A 47 13.251 0.156 -4.403 1.00 0.00 C ATOM 705 OG SER A 47 13.140 0.601 -5.748 1.00 0.00 O ATOM 0 H SER A 47 14.801 0.072 -1.835 1.00 0.00 H new ATOM 0 HA SER A 47 14.883 1.608 -4.344 1.00 0.00 H new ATOM 0 HB2 SER A 47 13.574 -0.885 -4.378 1.00 0.00 H new ATOM 0 HB3 SER A 47 12.279 0.200 -3.912 1.00 0.00 H new ATOM 0 HG SER A 47 12.497 0.037 -6.227 1.00 0.00 H new ATOM 711 N PRO A 48 14.301 2.866 -2.110 1.00 0.00 N ATOM 712 CA PRO A 48 13.726 3.899 -1.212 1.00 0.00 C ATOM 713 C PRO A 48 13.082 5.023 -2.029 1.00 0.00 C ATOM 714 O PRO A 48 12.446 5.906 -1.490 1.00 0.00 O ATOM 715 CB PRO A 48 14.939 4.413 -0.441 1.00 0.00 C ATOM 716 CG PRO A 48 16.111 4.129 -1.326 1.00 0.00 C ATOM 717 CD PRO A 48 15.766 2.906 -2.136 1.00 0.00 C ATOM 0 HA PRO A 48 12.942 3.513 -0.560 1.00 0.00 H new ATOM 0 HB2 PRO A 48 14.851 5.479 -0.233 1.00 0.00 H new ATOM 0 HB3 PRO A 48 15.039 3.908 0.520 1.00 0.00 H new ATOM 0 HG2 PRO A 48 16.316 4.978 -1.978 1.00 0.00 H new ATOM 0 HG3 PRO A 48 17.009 3.958 -0.733 1.00 0.00 H new ATOM 0 HD2 PRO A 48 16.145 2.982 -3.155 1.00 0.00 H new ATOM 0 HD3 PRO A 48 16.198 2.004 -1.702 1.00 0.00 H new ATOM 725 N SER A 49 13.243 4.998 -3.324 1.00 0.00 N ATOM 726 CA SER A 49 12.639 6.066 -4.171 1.00 0.00 C ATOM 727 C SER A 49 11.202 5.695 -4.547 1.00 0.00 C ATOM 728 O SER A 49 10.388 6.547 -4.843 1.00 0.00 O ATOM 729 CB SER A 49 13.522 6.131 -5.416 1.00 0.00 C ATOM 730 OG SER A 49 13.126 7.240 -6.213 1.00 0.00 O ATOM 0 H SER A 49 13.766 4.285 -3.832 1.00 0.00 H new ATOM 0 HA SER A 49 12.592 7.025 -3.655 1.00 0.00 H new ATOM 0 HB2 SER A 49 14.569 6.230 -5.129 1.00 0.00 H new ATOM 0 HB3 SER A 49 13.434 5.207 -5.988 1.00 0.00 H new ATOM 0 HG SER A 49 13.691 7.287 -7.012 1.00 0.00 H new ATOM 736 N GLN A 50 10.883 4.429 -4.537 1.00 0.00 N ATOM 737 CA GLN A 50 9.499 4.006 -4.893 1.00 0.00 C ATOM 738 C GLN A 50 9.412 2.478 -4.959 1.00 0.00 C ATOM 739 O GLN A 50 8.423 1.982 -5.472 1.00 0.00 O ATOM 740 CB GLN A 50 9.238 4.617 -6.270 1.00 0.00 C ATOM 741 CG GLN A 50 8.094 5.627 -6.173 1.00 0.00 C ATOM 742 CD GLN A 50 7.840 6.246 -7.549 1.00 0.00 C ATOM 743 OE1 GLN A 50 8.497 7.193 -7.932 1.00 0.00 O ATOM 744 NE2 GLN A 50 6.907 5.746 -8.313 1.00 0.00 N ATOM 745 OXT GLN A 50 10.337 1.832 -4.495 1.00 0.00 O ATOM 0 H GLN A 50 11.521 3.670 -4.298 1.00 0.00 H new ATOM 0 HA GLN A 50 8.766 4.334 -4.156 1.00 0.00 H new ATOM 0 HB2 GLN A 50 10.139 5.107 -6.639 1.00 0.00 H new ATOM 0 HB3 GLN A 50 8.986 3.834 -6.985 1.00 0.00 H new ATOM 0 HG2 GLN A 50 7.191 5.135 -5.812 1.00 0.00 H new ATOM 0 HG3 GLN A 50 8.343 6.406 -5.453 1.00 0.00 H new ATOM 0 HE21 GLN A 50 6.356 4.951 -7.991 1.00 0.00 H new ATOM 0 HE22 GLN A 50 6.729 6.151 -9.232 1.00 0.00 H new TER 754 GLN A 50