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 32 HIS :FLIP no HD1:sc= -7.73! C(o=-12!,f=-11!) USER MOD Set 1.2: A 35 THR OG1 : rot 113:sc= -3.22! USER MOD Set 1.3: A 37 THR OG1 : rot 180:sc=-0.00209 USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 30:sc= 0.522 USER MOD Single : A 5 ASN :FLIP amide:sc= 1.12 F(o=-0.26,f=1.1) USER MOD Single : A 7 ASN : amide:sc= -1.61! C(o=-1.6!,f=-2.4!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0571 USER MOD Single : A 13 SER OG : rot 180:sc= 0.123 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc=-0.00373 X(o=-0.0037,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -1.95! USER MOD Single : A 29 TYR OH : rot -30:sc= -1.45! USER MOD Single : A 30 TYR OH : rot -150:sc= 0.078 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00743 USER MOD Single : A 39 GLN : amide:sc=-0.00867 X(o=-0.0087,f=0.39) 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= -0.268 X(o=-0.27,f=-0.0034) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 4.950 -1.754 13.030 1.00 0.00 N ATOM 2 CA ASP A 1 5.947 -1.885 14.133 1.00 0.00 C ATOM 3 C ASP A 1 5.452 -1.153 15.383 1.00 0.00 C ATOM 4 O ASP A 1 6.076 -0.226 15.858 1.00 0.00 O ATOM 5 CB ASP A 1 7.220 -1.232 13.596 1.00 0.00 C ATOM 6 CG ASP A 1 8.183 -2.316 13.105 1.00 0.00 C ATOM 7 OD1 ASP A 1 7.810 -3.477 13.154 1.00 0.00 O ATOM 8 OD2 ASP A 1 9.275 -1.967 12.689 1.00 0.00 O ATOM 0 H1 ASP A 1 5.297 -2.255 12.187 1.00 0.00 H new ATOM 0 H2 ASP A 1 4.044 -2.168 13.330 1.00 0.00 H new ATOM 0 H3 ASP A 1 4.813 -0.748 12.803 1.00 0.00 H new ATOM 0 HA ASP A 1 6.113 -2.924 14.419 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.976 -0.551 12.780 1.00 0.00 H new ATOM 0 HB3 ASP A 1 7.693 -0.637 14.377 1.00 0.00 H new ATOM 13 N SER A 2 4.335 -1.562 15.918 1.00 0.00 N ATOM 14 CA SER A 2 3.800 -0.889 17.136 1.00 0.00 C ATOM 15 C SER A 2 2.937 -1.860 17.944 1.00 0.00 C ATOM 16 O SER A 2 2.833 -3.028 17.623 1.00 0.00 O ATOM 17 CB SER A 2 2.953 0.269 16.608 1.00 0.00 C ATOM 18 OG SER A 2 3.772 1.422 16.464 1.00 0.00 O ATOM 0 H SER A 2 3.769 -2.333 15.565 1.00 0.00 H new ATOM 0 HA SER A 2 4.594 -0.545 17.799 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.509 0.002 15.649 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.131 0.476 17.293 1.00 0.00 H new ATOM 0 HG SER A 2 4.690 1.148 16.257 1.00 0.00 H new ATOM 24 N PHE A 3 2.317 -1.388 18.990 1.00 0.00 N ATOM 25 CA PHE A 3 1.462 -2.285 19.820 1.00 0.00 C ATOM 26 C PHE A 3 0.029 -1.748 19.869 1.00 0.00 C ATOM 27 O PHE A 3 -0.911 -2.478 20.116 1.00 0.00 O ATOM 28 CB PHE A 3 2.094 -2.256 21.211 1.00 0.00 C ATOM 29 CG PHE A 3 2.332 -0.824 21.624 1.00 0.00 C ATOM 30 CD1 PHE A 3 1.337 -0.121 22.315 1.00 0.00 C ATOM 31 CD2 PHE A 3 3.547 -0.200 21.318 1.00 0.00 C ATOM 32 CE1 PHE A 3 1.558 1.208 22.697 1.00 0.00 C ATOM 33 CE2 PHE A 3 3.767 1.129 21.700 1.00 0.00 C ATOM 34 CZ PHE A 3 2.773 1.832 22.390 1.00 0.00 C ATOM 0 H PHE A 3 2.365 -0.420 19.307 1.00 0.00 H new ATOM 0 HA PHE A 3 1.409 -3.297 19.418 1.00 0.00 H new ATOM 0 HB2 PHE A 3 1.440 -2.749 21.930 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.035 -2.806 21.206 1.00 0.00 H new ATOM 0 HD1 PHE A 3 0.400 -0.603 22.553 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.315 -0.744 20.787 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.791 1.752 23.229 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.704 1.611 21.462 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.943 2.857 22.686 1.00 0.00 H new ATOM 44 N TRP A 4 -0.143 -0.476 19.638 1.00 0.00 N ATOM 45 CA TRP A 4 -1.515 0.110 19.673 1.00 0.00 C ATOM 46 C TRP A 4 -2.503 -0.809 18.952 1.00 0.00 C ATOM 47 O TRP A 4 -3.132 -1.657 19.554 1.00 0.00 O ATOM 48 CB TRP A 4 -1.391 1.446 18.940 1.00 0.00 C ATOM 49 CG TRP A 4 -1.065 2.525 19.922 1.00 0.00 C ATOM 50 CD1 TRP A 4 0.076 3.253 19.927 1.00 0.00 C ATOM 51 CD2 TRP A 4 -1.864 3.010 21.039 1.00 0.00 C ATOM 52 NE1 TRP A 4 0.027 4.153 20.975 1.00 0.00 N ATOM 53 CE2 TRP A 4 -1.149 4.042 21.690 1.00 0.00 C ATOM 54 CE3 TRP A 4 -3.128 2.657 21.546 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -1.668 4.702 22.805 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -3.654 3.319 22.668 1.00 0.00 C ATOM 57 CH2 TRP A 4 -2.925 4.339 23.296 1.00 0.00 C ATOM 0 H TRP A 4 0.606 0.184 19.427 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.885 0.235 20.690 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.613 1.385 18.179 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.323 1.678 18.425 1.00 0.00 H new ATOM 0 HD1 TRP A 4 0.891 3.148 19.227 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.769 4.818 21.193 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.697 1.872 21.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -1.102 5.487 23.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.625 3.041 23.049 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.335 4.844 24.158 1.00 0.00 H new ATOM 68 N ASN A 5 -2.647 -0.648 17.664 1.00 0.00 N ATOM 69 CA ASN A 5 -3.596 -1.513 16.906 1.00 0.00 C ATOM 70 C ASN A 5 -3.333 -1.394 15.402 1.00 0.00 C ATOM 71 O ASN A 5 -3.768 -0.455 14.767 1.00 0.00 O ATOM 72 CB ASN A 5 -4.984 -0.972 17.250 1.00 0.00 C ATOM 73 CG ASN A 5 -5.833 -2.090 17.856 1.00 0.00 C ATOM 74 OD1 ASN A 5 -6.958 -2.422 17.283 1.00 0.00 O flip ATOM 75 ND2 ASN A 5 -5.469 -2.669 18.860 1.00 0.00 N flip ATOM 0 H ASN A 5 -2.149 0.044 17.105 1.00 0.00 H new ATOM 0 HA ASN A 5 -3.492 -2.567 17.165 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.899 -0.144 17.954 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.466 -0.581 16.354 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.590 -2.410 19.308 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -6.042 -3.414 19.255 1.00 0.00 H new ATOM 82 N PRO A 6 -2.623 -2.359 14.883 1.00 0.00 N ATOM 83 CA PRO A 6 -2.294 -2.370 13.440 1.00 0.00 C ATOM 84 C PRO A 6 -3.516 -2.795 12.619 1.00 0.00 C ATOM 85 O PRO A 6 -4.640 -2.693 13.067 1.00 0.00 O ATOM 86 CB PRO A 6 -1.178 -3.407 13.338 1.00 0.00 C ATOM 87 CG PRO A 6 -1.372 -4.314 14.512 1.00 0.00 C ATOM 88 CD PRO A 6 -2.070 -3.519 15.589 1.00 0.00 C ATOM 0 HA PRO A 6 -1.997 -1.394 13.057 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.239 -3.959 12.400 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -0.197 -2.933 13.365 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.967 -5.183 14.231 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.413 -4.687 14.871 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.855 -4.103 16.069 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -1.375 -3.214 16.372 1.00 0.00 H new ATOM 96 N ASN A 7 -3.304 -3.269 11.423 1.00 0.00 N ATOM 97 CA ASN A 7 -4.452 -3.699 10.574 1.00 0.00 C ATOM 98 C ASN A 7 -5.432 -2.538 10.379 1.00 0.00 C ATOM 99 O ASN A 7 -6.632 -2.726 10.341 1.00 0.00 O ATOM 100 CB ASN A 7 -5.116 -4.836 11.352 1.00 0.00 C ATOM 101 CG ASN A 7 -6.293 -5.386 10.545 1.00 0.00 C ATOM 102 OD1 ASN A 7 -7.410 -4.930 10.689 1.00 0.00 O ATOM 103 ND2 ASN A 7 -6.089 -6.354 9.696 1.00 0.00 N ATOM 0 H ASN A 7 -2.384 -3.378 10.995 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.134 -4.015 9.581 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.393 -5.628 11.547 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -5.462 -4.475 12.320 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.867 -6.728 9.153 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.151 -6.737 9.575 1.00 0.00 H new ATOM 110 N ALA A 8 -4.930 -1.341 10.254 1.00 0.00 N ATOM 111 CA ALA A 8 -5.832 -0.170 10.060 1.00 0.00 C ATOM 112 C ALA A 8 -5.016 1.125 10.028 1.00 0.00 C ATOM 113 O ALA A 8 -5.444 2.153 10.514 1.00 0.00 O ATOM 114 CB ALA A 8 -6.769 -0.185 11.267 1.00 0.00 C ATOM 0 H ALA A 8 -3.934 -1.122 10.278 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.381 -0.223 9.120 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.466 0.650 11.197 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.326 -1.122 11.284 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.185 -0.094 12.183 1.00 0.00 H new ATOM 120 N PHE A 9 -3.843 1.084 9.458 1.00 0.00 N ATOM 121 CA PHE A 9 -3.000 2.312 9.395 1.00 0.00 C ATOM 122 C PHE A 9 -2.661 2.646 7.940 1.00 0.00 C ATOM 123 O PHE A 9 -1.550 2.447 7.490 1.00 0.00 O ATOM 124 CB PHE A 9 -1.732 1.963 10.175 1.00 0.00 C ATOM 125 CG PHE A 9 -1.655 2.812 11.420 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.496 4.200 11.313 1.00 0.00 C ATOM 127 CD2 PHE A 9 -1.744 2.213 12.682 1.00 0.00 C ATOM 128 CE1 PHE A 9 -1.425 4.987 12.468 1.00 0.00 C ATOM 129 CE2 PHE A 9 -1.672 3.001 13.837 1.00 0.00 C ATOM 130 CZ PHE A 9 -1.513 4.387 13.731 1.00 0.00 C ATOM 0 H PHE A 9 -3.432 0.253 9.033 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.507 3.183 9.811 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.737 0.906 10.443 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.853 2.130 9.553 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.428 4.662 10.339 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.868 1.143 12.765 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.302 6.057 12.386 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.739 2.539 14.811 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.458 4.994 14.622 1.00 0.00 H new ATOM 140 N GLU A 10 -3.610 3.152 7.201 1.00 0.00 N ATOM 141 CA GLU A 10 -3.341 3.497 5.776 1.00 0.00 C ATOM 142 C GLU A 10 -2.759 2.286 5.041 1.00 0.00 C ATOM 143 O GLU A 10 -2.478 1.264 5.635 1.00 0.00 O ATOM 144 CB GLU A 10 -2.320 4.633 5.829 1.00 0.00 C ATOM 145 CG GLU A 10 -2.048 5.143 4.413 1.00 0.00 C ATOM 146 CD GLU A 10 -1.351 6.502 4.484 1.00 0.00 C ATOM 147 OE1 GLU A 10 -1.312 7.069 5.563 1.00 0.00 O ATOM 148 OE2 GLU A 10 -0.870 6.953 3.459 1.00 0.00 O ATOM 0 H GLU A 10 -4.559 3.341 7.522 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.246 3.788 5.243 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.695 5.444 6.453 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.394 4.283 6.285 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.425 4.431 3.872 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.984 5.231 3.861 1.00 0.00 H new ATOM 155 N THR A 11 -2.580 2.391 3.752 1.00 0.00 N ATOM 156 CA THR A 11 -2.018 1.243 2.984 1.00 0.00 C ATOM 157 C THR A 11 -0.564 0.993 3.395 1.00 0.00 C ATOM 158 O THR A 11 -0.096 1.500 4.395 1.00 0.00 O ATOM 159 CB THR A 11 -2.095 1.671 1.517 1.00 0.00 C ATOM 160 OG1 THR A 11 -3.260 2.461 1.317 1.00 0.00 O ATOM 161 CG2 THR A 11 -2.158 0.430 0.625 1.00 0.00 C ATOM 0 H THR A 11 -2.798 3.220 3.199 1.00 0.00 H new ATOM 0 HA THR A 11 -2.563 0.317 3.167 1.00 0.00 H new ATOM 0 HB THR A 11 -1.211 2.255 1.261 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.310 2.738 0.378 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.213 0.735 -0.420 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.265 -0.175 0.780 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.041 -0.156 0.879 1.00 0.00 H new ATOM 169 N ASP A 12 0.153 0.215 2.632 1.00 0.00 N ATOM 170 CA ASP A 12 1.575 -0.066 2.980 1.00 0.00 C ATOM 171 C ASP A 12 2.453 1.141 2.641 1.00 0.00 C ATOM 172 O ASP A 12 1.964 2.204 2.314 1.00 0.00 O ATOM 173 CB ASP A 12 1.962 -1.270 2.121 1.00 0.00 C ATOM 174 CG ASP A 12 1.611 -2.562 2.862 1.00 0.00 C ATOM 175 OD1 ASP A 12 1.164 -2.469 3.994 1.00 0.00 O ATOM 176 OD2 ASP A 12 1.794 -3.621 2.286 1.00 0.00 O ATOM 0 H ASP A 12 -0.184 -0.238 1.783 1.00 0.00 H new ATOM 0 HA ASP A 12 1.708 -0.264 4.044 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.437 -1.232 1.166 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.029 -1.244 1.900 1.00 0.00 H new ATOM 181 N SER A 13 3.746 0.985 2.717 1.00 0.00 N ATOM 182 CA SER A 13 4.655 2.125 2.398 1.00 0.00 C ATOM 183 C SER A 13 4.953 2.160 0.897 1.00 0.00 C ATOM 184 O SER A 13 6.058 2.443 0.481 1.00 0.00 O ATOM 185 CB SER A 13 5.931 1.846 3.191 1.00 0.00 C ATOM 186 OG SER A 13 6.204 0.451 3.167 1.00 0.00 O ATOM 0 H SER A 13 4.213 0.119 2.986 1.00 0.00 H new ATOM 0 HA SER A 13 4.216 3.089 2.657 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.767 2.399 2.763 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.816 2.188 4.220 1.00 0.00 H new ATOM 0 HG SER A 13 7.023 0.269 3.674 1.00 0.00 H new ATOM 192 N ASP A 14 3.975 1.873 0.082 1.00 0.00 N ATOM 193 CA ASP A 14 4.203 1.889 -1.391 1.00 0.00 C ATOM 194 C ASP A 14 5.307 0.897 -1.768 1.00 0.00 C ATOM 195 O ASP A 14 6.461 1.257 -1.897 1.00 0.00 O ATOM 196 CB ASP A 14 4.636 3.322 -1.710 1.00 0.00 C ATOM 197 CG ASP A 14 3.766 3.879 -2.838 1.00 0.00 C ATOM 198 OD1 ASP A 14 3.720 3.257 -3.886 1.00 0.00 O ATOM 199 OD2 ASP A 14 3.162 4.919 -2.635 1.00 0.00 O ATOM 0 H ASP A 14 3.028 1.628 0.372 1.00 0.00 H new ATOM 0 HA ASP A 14 3.313 1.599 -1.949 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.543 3.947 -0.822 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.686 3.339 -2.004 1.00 0.00 H new ATOM 204 N LEU A 15 4.963 -0.350 -1.946 1.00 0.00 N ATOM 205 CA LEU A 15 5.994 -1.361 -2.316 1.00 0.00 C ATOM 206 C LEU A 15 6.531 -1.070 -3.719 1.00 0.00 C ATOM 207 O LEU A 15 5.977 -0.263 -4.439 1.00 0.00 O ATOM 208 CB LEU A 15 5.258 -2.704 -2.295 1.00 0.00 C ATOM 209 CG LEU A 15 5.173 -3.219 -0.857 1.00 0.00 C ATOM 210 CD1 LEU A 15 6.585 -3.384 -0.289 1.00 0.00 C ATOM 211 CD2 LEU A 15 4.395 -2.215 -0.001 1.00 0.00 C ATOM 0 H LEU A 15 4.014 -0.712 -1.851 1.00 0.00 H new ATOM 0 HA LEU A 15 6.846 -1.352 -1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.257 -2.588 -2.710 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.781 -3.427 -2.921 1.00 0.00 H new ATOM 0 HG LEU A 15 4.662 -4.181 -0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.524 -3.751 0.736 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.141 -4.097 -0.898 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.096 -2.421 -0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.334 -2.581 1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.907 -1.253 -0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.389 -2.095 -0.404 1.00 0.00 H new ATOM 223 N PRO A 16 7.595 -1.742 -4.065 1.00 0.00 N ATOM 224 CA PRO A 16 8.210 -1.554 -5.401 1.00 0.00 C ATOM 225 C PRO A 16 7.304 -2.142 -6.485 1.00 0.00 C ATOM 226 O PRO A 16 6.152 -2.447 -6.245 1.00 0.00 O ATOM 227 CB PRO A 16 9.526 -2.322 -5.301 1.00 0.00 C ATOM 228 CG PRO A 16 9.296 -3.338 -4.229 1.00 0.00 C ATOM 229 CD PRO A 16 8.317 -2.731 -3.257 1.00 0.00 C ATOM 0 HA PRO A 16 8.360 -0.508 -5.667 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.779 -2.797 -6.249 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.353 -1.659 -5.046 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.900 -4.262 -4.651 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.231 -3.591 -3.729 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.642 -3.482 -2.846 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.826 -2.265 -2.414 1.00 0.00 H new ATOM 237 N ALA A 17 7.807 -2.299 -7.678 1.00 0.00 N ATOM 238 CA ALA A 17 6.964 -2.863 -8.771 1.00 0.00 C ATOM 239 C ALA A 17 7.146 -4.380 -8.861 1.00 0.00 C ATOM 240 O ALA A 17 8.238 -4.874 -9.060 1.00 0.00 O ATOM 241 CB ALA A 17 7.465 -2.186 -10.047 1.00 0.00 C ATOM 0 H ALA A 17 8.763 -2.062 -7.944 1.00 0.00 H new ATOM 0 HA ALA A 17 5.902 -2.684 -8.603 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.893 -2.549 -10.900 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.340 -1.107 -9.959 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.520 -2.419 -10.192 1.00 0.00 H new ATOM 247 N GLY A 18 6.081 -5.122 -8.721 1.00 0.00 N ATOM 248 CA GLY A 18 6.190 -6.605 -8.806 1.00 0.00 C ATOM 249 C GLY A 18 5.853 -7.234 -7.454 1.00 0.00 C ATOM 250 O GLY A 18 5.914 -8.434 -7.290 1.00 0.00 O ATOM 0 H GLY A 18 5.141 -4.765 -8.552 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.513 -6.984 -9.571 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.199 -6.887 -9.106 1.00 0.00 H new ATOM 254 N TRP A 19 5.500 -6.443 -6.479 1.00 0.00 N ATOM 255 CA TRP A 19 5.162 -7.016 -5.149 1.00 0.00 C ATOM 256 C TRP A 19 3.726 -6.644 -4.766 1.00 0.00 C ATOM 257 O TRP A 19 3.297 -5.522 -4.945 1.00 0.00 O ATOM 258 CB TRP A 19 6.163 -6.388 -4.187 1.00 0.00 C ATOM 259 CG TRP A 19 7.474 -7.096 -4.308 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.518 -6.675 -5.058 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.898 -8.341 -3.679 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.557 -7.579 -4.927 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.223 -8.624 -4.089 1.00 0.00 C ATOM 264 CE3 TRP A 19 7.268 -9.242 -2.802 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.899 -9.761 -3.642 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.945 -10.387 -2.352 1.00 0.00 C ATOM 267 CH2 TRP A 19 9.258 -10.646 -2.771 1.00 0.00 C ATOM 0 H TRP A 19 5.431 -5.428 -6.547 1.00 0.00 H new ATOM 0 HA TRP A 19 5.218 -8.104 -5.135 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.286 -5.329 -4.412 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.793 -6.455 -3.164 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.537 -5.779 -5.661 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.460 -7.485 -5.393 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.257 -9.052 -2.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.910 -9.955 -3.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 7.451 -11.072 -1.679 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.773 -11.528 -2.421 1.00 0.00 H new ATOM 278 N MET A 20 2.977 -7.579 -4.246 1.00 0.00 N ATOM 279 CA MET A 20 1.568 -7.277 -3.860 1.00 0.00 C ATOM 280 C MET A 20 1.350 -7.530 -2.375 1.00 0.00 C ATOM 281 O MET A 20 2.207 -8.035 -1.678 1.00 0.00 O ATOM 282 CB MET A 20 0.714 -8.241 -4.685 1.00 0.00 C ATOM 283 CG MET A 20 -0.775 -7.921 -4.521 1.00 0.00 C ATOM 284 SD MET A 20 -1.065 -6.163 -4.843 1.00 0.00 S ATOM 285 CE MET A 20 -2.734 -6.326 -5.523 1.00 0.00 C ATOM 0 H MET A 20 3.279 -8.538 -4.072 1.00 0.00 H new ATOM 0 HA MET A 20 1.314 -6.233 -4.045 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.992 -8.172 -5.737 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.908 -9.267 -4.370 1.00 0.00 H new ATOM 0 HG2 MET A 20 -1.364 -8.528 -5.208 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.102 -8.174 -3.512 1.00 0.00 H new ATOM 0 HE1 MET A 20 -3.114 -5.341 -5.794 1.00 0.00 H new ATOM 0 HE2 MET A 20 -2.706 -6.961 -6.409 1.00 0.00 H new ATOM 0 HE3 MET A 20 -3.389 -6.774 -4.776 1.00 0.00 H new ATOM 295 N ARG A 21 0.193 -7.190 -1.900 1.00 0.00 N ATOM 296 CA ARG A 21 -0.133 -7.413 -0.463 1.00 0.00 C ATOM 297 C ARG A 21 -1.362 -8.319 -0.348 1.00 0.00 C ATOM 298 O ARG A 21 -2.476 -7.896 -0.581 1.00 0.00 O ATOM 299 CB ARG A 21 -0.431 -6.024 0.101 1.00 0.00 C ATOM 300 CG ARG A 21 -0.506 -6.099 1.627 1.00 0.00 C ATOM 301 CD ARG A 21 -1.325 -4.920 2.157 1.00 0.00 C ATOM 302 NE ARG A 21 -2.430 -5.541 2.938 1.00 0.00 N ATOM 303 CZ ARG A 21 -2.818 -5.003 4.061 1.00 0.00 C ATOM 304 NH1 ARG A 21 -2.546 -3.751 4.313 1.00 0.00 N ATOM 305 NH2 ARG A 21 -3.475 -5.716 4.934 1.00 0.00 N ATOM 0 H ARG A 21 -0.553 -6.762 -2.448 1.00 0.00 H new ATOM 0 HA ARG A 21 0.678 -7.899 0.079 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.346 -5.322 -0.202 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.372 -5.650 -0.302 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.963 -7.040 1.933 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.497 -6.079 2.052 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.717 -4.267 2.783 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.712 -4.310 1.341 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.884 -6.388 2.595 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.030 -3.194 3.632 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.849 -3.330 5.191 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.685 -6.695 4.738 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.778 -5.295 5.812 1.00 0.00 H new ATOM 319 N VAL A 22 -1.171 -9.562 0.000 1.00 0.00 N ATOM 320 CA VAL A 22 -2.336 -10.485 0.116 1.00 0.00 C ATOM 321 C VAL A 22 -2.645 -10.777 1.586 1.00 0.00 C ATOM 322 O VAL A 22 -1.875 -10.458 2.471 1.00 0.00 O ATOM 323 CB VAL A 22 -1.903 -11.765 -0.594 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.059 -12.766 -0.598 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.504 -11.440 -2.035 1.00 0.00 C ATOM 0 H VAL A 22 -0.263 -9.977 0.208 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.238 -10.056 -0.321 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.051 -12.198 -0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.748 -13.679 -1.105 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.342 -13.000 0.428 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.913 -12.334 -1.120 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.195 -12.354 -2.542 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.355 -11.005 -2.559 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.678 -10.729 -2.032 1.00 0.00 H new ATOM 335 N GLN A 23 -3.766 -11.387 1.846 1.00 0.00 N ATOM 336 CA GLN A 23 -4.134 -11.710 3.254 1.00 0.00 C ATOM 337 C GLN A 23 -4.320 -13.221 3.416 1.00 0.00 C ATOM 338 O GLN A 23 -5.416 -13.735 3.310 1.00 0.00 O ATOM 339 CB GLN A 23 -5.455 -10.979 3.497 1.00 0.00 C ATOM 340 CG GLN A 23 -5.206 -9.752 4.377 1.00 0.00 C ATOM 341 CD GLN A 23 -5.611 -8.489 3.616 1.00 0.00 C ATOM 342 OE1 GLN A 23 -6.597 -7.859 3.942 1.00 0.00 O ATOM 343 NE2 GLN A 23 -4.885 -8.089 2.608 1.00 0.00 N ATOM 0 H GLN A 23 -4.446 -11.677 1.143 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.364 -11.405 3.963 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.895 -10.675 2.547 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.169 -11.647 3.979 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.778 -9.832 5.301 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.154 -9.699 4.657 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.057 -8.618 2.334 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.146 -7.247 2.094 1.00 0.00 H new ATOM 352 N ASP A 24 -3.261 -13.937 3.671 1.00 0.00 N ATOM 353 CA ASP A 24 -3.385 -15.413 3.839 1.00 0.00 C ATOM 354 C ASP A 24 -4.024 -15.737 5.191 1.00 0.00 C ATOM 355 O ASP A 24 -3.911 -14.985 6.139 1.00 0.00 O ATOM 356 CB ASP A 24 -1.955 -15.940 3.781 1.00 0.00 C ATOM 357 CG ASP A 24 -1.823 -16.931 2.624 1.00 0.00 C ATOM 358 OD1 ASP A 24 -2.643 -16.873 1.723 1.00 0.00 O ATOM 359 OD2 ASP A 24 -0.904 -17.733 2.660 1.00 0.00 O ATOM 0 H ASP A 24 -2.316 -13.566 3.770 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.015 -15.865 3.073 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.257 -15.114 3.647 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.697 -16.426 4.722 1.00 0.00 H new ATOM 364 N THR A 25 -4.699 -16.849 5.287 1.00 0.00 N ATOM 365 CA THR A 25 -5.348 -17.218 6.579 1.00 0.00 C ATOM 366 C THR A 25 -4.349 -17.081 7.731 1.00 0.00 C ATOM 367 O THR A 25 -4.725 -16.935 8.877 1.00 0.00 O ATOM 368 CB THR A 25 -5.774 -18.676 6.406 1.00 0.00 C ATOM 369 OG1 THR A 25 -6.193 -19.197 7.660 1.00 0.00 O ATOM 370 CG2 THR A 25 -4.594 -19.494 5.879 1.00 0.00 C ATOM 0 H THR A 25 -4.830 -17.518 4.528 1.00 0.00 H new ATOM 0 HA THR A 25 -6.194 -16.573 6.816 1.00 0.00 H new ATOM 0 HB THR A 25 -6.599 -18.733 5.695 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.468 -20.131 7.551 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.898 -20.533 5.756 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.274 -19.093 4.917 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.768 -19.439 6.588 1.00 0.00 H new ATOM 378 N SER A 26 -3.077 -17.127 7.438 1.00 0.00 N ATOM 379 CA SER A 26 -2.059 -16.999 8.521 1.00 0.00 C ATOM 380 C SER A 26 -1.751 -15.524 8.786 1.00 0.00 C ATOM 381 O SER A 26 -1.521 -15.119 9.908 1.00 0.00 O ATOM 382 CB SER A 26 -0.819 -17.717 7.988 1.00 0.00 C ATOM 383 OG SER A 26 -0.662 -18.952 8.674 1.00 0.00 O ATOM 0 H SER A 26 -2.699 -17.247 6.498 1.00 0.00 H new ATOM 0 HA SER A 26 -2.404 -17.426 9.463 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.918 -17.893 6.917 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.065 -17.095 8.128 1.00 0.00 H new ATOM 0 HG SER A 26 0.131 -19.417 8.334 1.00 0.00 H new ATOM 389 N GLY A 27 -1.749 -14.719 7.761 1.00 0.00 N ATOM 390 CA GLY A 27 -1.457 -13.269 7.952 1.00 0.00 C ATOM 391 C GLY A 27 -1.286 -12.601 6.587 1.00 0.00 C ATOM 392 O GLY A 27 -1.343 -13.244 5.558 1.00 0.00 O ATOM 0 H GLY A 27 -1.937 -15.001 6.799 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.268 -12.793 8.503 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.552 -13.144 8.546 1.00 0.00 H new ATOM 396 N THR A 28 -1.079 -11.313 6.569 1.00 0.00 N ATOM 397 CA THR A 28 -0.906 -10.603 5.269 1.00 0.00 C ATOM 398 C THR A 28 0.547 -10.704 4.797 1.00 0.00 C ATOM 399 O THR A 28 1.455 -10.215 5.441 1.00 0.00 O ATOM 400 CB THR A 28 -1.275 -9.148 5.562 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.639 -9.076 5.950 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.053 -8.301 4.307 1.00 0.00 C ATOM 0 H THR A 28 -1.022 -10.721 7.398 1.00 0.00 H new ATOM 0 HA THR A 28 -1.524 -11.031 4.480 1.00 0.00 H new ATOM 0 HB THR A 28 -0.648 -8.769 6.369 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.876 -8.144 6.140 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.316 -7.264 4.517 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.005 -8.357 4.011 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.679 -8.678 3.498 1.00 0.00 H new ATOM 410 N TYR A 29 0.775 -11.331 3.675 1.00 0.00 N ATOM 411 CA TYR A 29 2.172 -11.457 3.163 1.00 0.00 C ATOM 412 C TYR A 29 2.323 -10.682 1.852 1.00 0.00 C ATOM 413 O TYR A 29 1.605 -9.737 1.593 1.00 0.00 O ATOM 414 CB TYR A 29 2.387 -12.954 2.936 1.00 0.00 C ATOM 415 CG TYR A 29 1.515 -13.430 1.799 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.180 -13.773 2.039 1.00 0.00 C ATOM 417 CD2 TYR A 29 2.044 -13.533 0.506 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.628 -14.219 0.986 1.00 0.00 C ATOM 419 CE2 TYR A 29 1.236 -13.978 -0.547 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.100 -14.321 -0.307 1.00 0.00 C ATOM 421 OH TYR A 29 -0.897 -14.761 -1.345 1.00 0.00 O ATOM 0 H TYR A 29 0.057 -11.761 3.091 1.00 0.00 H new ATOM 0 HA TYR A 29 2.904 -11.049 3.859 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.435 -13.150 2.709 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.149 -13.507 3.845 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.227 -13.694 3.036 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.075 -13.269 0.322 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.658 -14.484 1.171 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.643 -14.057 -1.544 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.572 -15.381 -0.999 1.00 0.00 H new ATOM 431 N TYR A 30 3.252 -11.073 1.023 1.00 0.00 N ATOM 432 CA TYR A 30 3.444 -10.352 -0.268 1.00 0.00 C ATOM 433 C TYR A 30 3.541 -11.348 -1.428 1.00 0.00 C ATOM 434 O TYR A 30 4.109 -12.414 -1.301 1.00 0.00 O ATOM 435 CB TYR A 30 4.758 -9.588 -0.103 1.00 0.00 C ATOM 436 CG TYR A 30 4.571 -8.481 0.906 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.757 -8.738 2.270 1.00 0.00 C ATOM 438 CD2 TYR A 30 4.214 -7.197 0.478 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.583 -7.712 3.205 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.041 -6.171 1.414 1.00 0.00 C ATOM 441 CZ TYR A 30 4.226 -6.428 2.777 1.00 0.00 C ATOM 442 OH TYR A 30 4.055 -5.416 3.700 1.00 0.00 O ATOM 0 H TYR A 30 3.884 -11.857 1.182 1.00 0.00 H new ATOM 0 HA TYR A 30 2.611 -9.687 -0.495 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.546 -10.265 0.226 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.073 -9.173 -1.060 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.035 -9.728 2.600 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.072 -6.998 -0.574 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.724 -7.911 4.257 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.765 -5.180 1.084 1.00 0.00 H new ATOM 0 HH TYR A 30 3.387 -4.780 3.368 1.00 0.00 H new ATOM 452 N TRP A 31 2.987 -11.002 -2.558 1.00 0.00 N ATOM 453 CA TRP A 31 3.040 -11.920 -3.733 1.00 0.00 C ATOM 454 C TRP A 31 3.925 -11.319 -4.829 1.00 0.00 C ATOM 455 O TRP A 31 3.774 -10.175 -5.204 1.00 0.00 O ATOM 456 CB TRP A 31 1.586 -12.032 -4.200 1.00 0.00 C ATOM 457 CG TRP A 31 1.531 -12.478 -5.627 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.454 -13.255 -6.238 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.515 -12.183 -6.627 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.068 -13.457 -7.552 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.878 -12.816 -7.839 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.674 -11.434 -6.599 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.088 -12.709 -8.984 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.473 -11.326 -7.749 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.092 -11.961 -8.939 1.00 0.00 C ATOM 0 H TRP A 31 2.499 -10.121 -2.719 1.00 0.00 H new ATOM 0 HA TRP A 31 3.464 -12.894 -3.490 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.048 -12.740 -3.570 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.088 -11.068 -4.094 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.346 -13.653 -5.777 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.597 -14.011 -8.226 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.975 -10.939 -5.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.386 -13.200 -9.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.386 -10.750 -7.716 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.710 -11.872 -9.821 1.00 0.00 H new ATOM 476 N HIS A 32 4.846 -12.080 -5.343 1.00 0.00 N ATOM 477 CA HIS A 32 5.739 -11.546 -6.409 1.00 0.00 C ATOM 478 C HIS A 32 5.088 -11.729 -7.786 1.00 0.00 C ATOM 479 O HIS A 32 5.105 -12.796 -8.362 1.00 0.00 O ATOM 480 CB HIS A 32 7.022 -12.368 -6.292 1.00 0.00 C ATOM 481 CG HIS A 32 8.171 -11.604 -6.889 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.327 -12.020 -7.501 1.00 0.00 N flip ATOM 483 CD2 HIS A 32 8.222 -10.218 -6.889 1.00 0.00 C flip ATOM 484 CE1 HIS A 32 10.085 -10.915 -7.876 1.00 0.00 C flip ATOM 485 NE2 HIS A 32 9.374 -9.855 -7.483 1.00 0.00 N flip ATOM 0 H HIS A 32 5.021 -13.048 -5.073 1.00 0.00 H new ATOM 0 HA HIS A 32 5.933 -10.479 -6.298 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.227 -12.592 -5.245 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.902 -13.322 -6.805 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.474 -9.552 -6.486 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.042 -10.915 -8.377 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.668 -8.888 -7.617 1.00 0.00 H new ATOM 493 N ILE A 33 4.505 -10.684 -8.306 1.00 0.00 N ATOM 494 CA ILE A 33 3.832 -10.758 -9.634 1.00 0.00 C ATOM 495 C ILE A 33 4.778 -11.243 -10.750 1.00 0.00 C ATOM 496 O ILE A 33 4.370 -12.019 -11.592 1.00 0.00 O ATOM 497 CB ILE A 33 3.381 -9.325 -9.911 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.220 -8.970 -8.978 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.920 -9.206 -11.365 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.806 -7.515 -9.204 1.00 0.00 C ATOM 0 H ILE A 33 4.466 -9.768 -7.860 1.00 0.00 H new ATOM 0 HA ILE A 33 3.011 -11.475 -9.619 1.00 0.00 H new ATOM 0 HB ILE A 33 4.212 -8.642 -9.737 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.375 -9.632 -9.165 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.517 -9.117 -7.940 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.598 -8.183 -11.562 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.745 -9.462 -12.030 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.088 -9.888 -11.540 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.980 -7.264 -8.539 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.651 -6.860 -8.995 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.492 -7.383 -10.239 1.00 0.00 H new ATOM 512 N PRO A 34 5.997 -10.757 -10.756 1.00 0.00 N ATOM 513 CA PRO A 34 6.953 -11.148 -11.826 1.00 0.00 C ATOM 514 C PRO A 34 7.377 -12.618 -11.705 1.00 0.00 C ATOM 515 O PRO A 34 7.074 -13.426 -12.558 1.00 0.00 O ATOM 516 CB PRO A 34 8.138 -10.210 -11.614 1.00 0.00 C ATOM 517 CG PRO A 34 8.062 -9.812 -10.177 1.00 0.00 C ATOM 518 CD PRO A 34 6.605 -9.820 -9.796 1.00 0.00 C ATOM 0 HA PRO A 34 6.518 -11.063 -12.822 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.081 -10.709 -11.836 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.075 -9.341 -12.268 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.628 -10.505 -9.554 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.495 -8.823 -10.027 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.462 -10.152 -8.768 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.165 -8.826 -9.874 1.00 0.00 H new ATOM 526 N THR A 35 8.082 -12.974 -10.667 1.00 0.00 N ATOM 527 CA THR A 35 8.524 -14.393 -10.527 1.00 0.00 C ATOM 528 C THR A 35 7.441 -15.231 -9.841 1.00 0.00 C ATOM 529 O THR A 35 7.216 -16.373 -10.190 1.00 0.00 O ATOM 530 CB THR A 35 9.785 -14.339 -9.671 1.00 0.00 C ATOM 531 OG1 THR A 35 10.293 -13.012 -9.659 1.00 0.00 O ATOM 532 CG2 THR A 35 10.838 -15.284 -10.250 1.00 0.00 C ATOM 0 H THR A 35 8.370 -12.350 -9.914 1.00 0.00 H new ATOM 0 HA THR A 35 8.711 -14.857 -11.495 1.00 0.00 H new ATOM 0 HB THR A 35 9.545 -14.645 -8.653 1.00 0.00 H new ATOM 0 HG1 THR A 35 10.210 -12.638 -8.757 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.739 -15.244 -9.637 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.449 -16.302 -10.257 1.00 0.00 H new ATOM 0 HG23 THR A 35 11.079 -14.980 -11.269 1.00 0.00 H new ATOM 540 N GLY A 36 6.765 -14.678 -8.873 1.00 0.00 N ATOM 541 CA GLY A 36 5.698 -15.452 -8.178 1.00 0.00 C ATOM 542 C GLY A 36 6.175 -15.858 -6.783 1.00 0.00 C ATOM 543 O GLY A 36 5.458 -16.491 -6.033 1.00 0.00 O ATOM 0 H GLY A 36 6.904 -13.726 -8.533 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.792 -14.851 -8.101 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.444 -16.339 -8.758 1.00 0.00 H new ATOM 547 N THR A 37 7.379 -15.502 -6.424 1.00 0.00 N ATOM 548 CA THR A 37 7.886 -15.875 -5.071 1.00 0.00 C ATOM 549 C THR A 37 7.008 -15.238 -3.992 1.00 0.00 C ATOM 550 O THR A 37 6.442 -14.183 -4.183 1.00 0.00 O ATOM 551 CB THR A 37 9.307 -15.318 -4.993 1.00 0.00 C ATOM 552 OG1 THR A 37 9.868 -15.251 -6.298 1.00 0.00 O ATOM 553 CG2 THR A 37 10.166 -16.227 -4.114 1.00 0.00 C ATOM 0 H THR A 37 8.030 -14.973 -7.004 1.00 0.00 H new ATOM 0 HA THR A 37 7.869 -16.953 -4.914 1.00 0.00 H new ATOM 0 HB THR A 37 9.278 -14.318 -4.561 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.778 -14.892 -6.245 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.179 -15.829 -4.059 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.740 -16.273 -3.112 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.193 -17.229 -4.543 1.00 0.00 H new ATOM 561 N THR A 38 6.894 -15.868 -2.859 1.00 0.00 N ATOM 562 CA THR A 38 6.053 -15.292 -1.771 1.00 0.00 C ATOM 563 C THR A 38 6.898 -15.051 -0.518 1.00 0.00 C ATOM 564 O THR A 38 7.878 -15.729 -0.279 1.00 0.00 O ATOM 565 CB THR A 38 4.974 -16.343 -1.500 1.00 0.00 C ATOM 566 OG1 THR A 38 5.362 -17.581 -2.082 1.00 0.00 O ATOM 567 CG2 THR A 38 3.648 -15.882 -2.109 1.00 0.00 C ATOM 0 H THR A 38 7.345 -16.756 -2.637 1.00 0.00 H new ATOM 0 HA THR A 38 5.621 -14.331 -2.050 1.00 0.00 H new ATOM 0 HB THR A 38 4.852 -16.471 -0.424 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.672 -18.255 -1.907 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.879 -16.630 -1.916 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.352 -14.934 -1.661 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.767 -15.753 -3.185 1.00 0.00 H new ATOM 575 N GLN A 39 6.525 -14.092 0.285 1.00 0.00 N ATOM 576 CA GLN A 39 7.306 -13.809 1.524 1.00 0.00 C ATOM 577 C GLN A 39 6.356 -13.444 2.670 1.00 0.00 C ATOM 578 O GLN A 39 5.312 -14.041 2.834 1.00 0.00 O ATOM 579 CB GLN A 39 8.203 -12.624 1.163 1.00 0.00 C ATOM 580 CG GLN A 39 9.110 -13.008 -0.008 1.00 0.00 C ATOM 581 CD GLN A 39 10.506 -12.424 0.215 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.757 -11.279 -0.107 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.432 -13.167 0.756 1.00 0.00 N ATOM 0 H GLN A 39 5.713 -13.492 0.137 1.00 0.00 H new ATOM 0 HA GLN A 39 7.888 -14.669 1.857 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.593 -11.761 0.897 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.806 -12.335 2.024 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.168 -14.093 -0.096 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.693 -12.634 -0.943 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.222 -14.128 1.026 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.366 -12.787 0.909 1.00 0.00 H new ATOM 592 N TRP A 40 6.709 -12.469 3.464 1.00 0.00 N ATOM 593 CA TRP A 40 5.821 -12.073 4.595 1.00 0.00 C ATOM 594 C TRP A 40 5.999 -10.586 4.908 1.00 0.00 C ATOM 595 O TRP A 40 5.047 -9.881 5.180 1.00 0.00 O ATOM 596 CB TRP A 40 6.277 -12.931 5.776 1.00 0.00 C ATOM 597 CG TRP A 40 5.816 -14.339 5.576 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.579 -15.344 5.089 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.504 -14.913 5.845 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.819 -16.499 5.043 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.533 -16.285 5.498 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.303 -14.383 6.350 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.412 -17.101 5.648 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.173 -15.201 6.503 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.227 -16.558 6.153 1.00 0.00 C ATOM 0 H TRP A 40 7.571 -11.931 3.379 1.00 0.00 H new ATOM 0 HA TRP A 40 4.766 -12.225 4.367 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.363 -12.901 5.863 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.872 -12.533 6.706 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.612 -15.259 4.786 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.166 -17.399 4.713 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.250 -13.339 6.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.459 -18.145 5.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.256 -14.783 6.893 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.354 -17.183 6.273 1.00 0.00 H new ATOM 616 N GLU A 41 7.210 -10.103 4.868 1.00 0.00 N ATOM 617 CA GLU A 41 7.448 -8.660 5.159 1.00 0.00 C ATOM 618 C GLU A 41 7.702 -7.896 3.857 1.00 0.00 C ATOM 619 O GLU A 41 7.903 -8.491 2.817 1.00 0.00 O ATOM 620 CB GLU A 41 8.693 -8.637 6.047 1.00 0.00 C ATOM 621 CG GLU A 41 8.294 -8.932 7.494 1.00 0.00 C ATOM 622 CD GLU A 41 8.576 -7.704 8.362 1.00 0.00 C ATOM 623 OE1 GLU A 41 9.723 -7.292 8.415 1.00 0.00 O ATOM 624 OE2 GLU A 41 7.641 -7.198 8.959 1.00 0.00 O ATOM 0 H GLU A 41 8.045 -10.645 4.646 1.00 0.00 H new ATOM 0 HA GLU A 41 6.593 -8.188 5.643 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.414 -9.377 5.700 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.180 -7.664 5.984 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.237 -9.191 7.545 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.851 -9.791 7.868 1.00 0.00 H new ATOM 631 N PRO A 42 7.686 -6.595 3.962 1.00 0.00 N ATOM 632 CA PRO A 42 7.918 -5.733 2.777 1.00 0.00 C ATOM 633 C PRO A 42 9.390 -5.796 2.354 1.00 0.00 C ATOM 634 O PRO A 42 10.277 -5.607 3.163 1.00 0.00 O ATOM 635 CB PRO A 42 7.553 -4.337 3.274 1.00 0.00 C ATOM 636 CG PRO A 42 7.739 -4.394 4.757 1.00 0.00 C ATOM 637 CD PRO A 42 7.451 -5.812 5.180 1.00 0.00 C ATOM 0 HA PRO A 42 7.337 -6.034 1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.193 -3.578 2.825 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.526 -4.082 3.014 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.755 -4.108 5.030 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.066 -3.697 5.258 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.106 -6.128 5.992 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.427 -5.923 5.536 1.00 0.00 H new ATOM 645 N PRO A 43 9.599 -6.062 1.092 1.00 0.00 N ATOM 646 CA PRO A 43 10.977 -6.153 0.552 1.00 0.00 C ATOM 647 C PRO A 43 11.599 -4.758 0.442 1.00 0.00 C ATOM 648 O PRO A 43 10.906 -3.766 0.332 1.00 0.00 O ATOM 649 CB PRO A 43 10.781 -6.774 -0.828 1.00 0.00 C ATOM 650 CG PRO A 43 9.378 -6.427 -1.214 1.00 0.00 C ATOM 651 CD PRO A 43 8.584 -6.303 0.061 1.00 0.00 C ATOM 0 HA PRO A 43 11.648 -6.736 1.183 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.498 -6.375 -1.546 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.927 -7.854 -0.799 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.353 -5.493 -1.775 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.954 -7.197 -1.858 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.868 -5.483 0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.015 -7.210 0.266 1.00 0.00 H new ATOM 659 N GLY A 44 12.901 -4.675 0.472 1.00 0.00 N ATOM 660 CA GLY A 44 13.565 -3.344 0.370 1.00 0.00 C ATOM 661 C GLY A 44 14.501 -3.148 1.563 1.00 0.00 C ATOM 662 O GLY A 44 14.435 -3.866 2.542 1.00 0.00 O ATOM 0 H GLY A 44 13.533 -5.470 0.563 1.00 0.00 H new ATOM 0 HA2 GLY A 44 14.127 -3.277 -0.562 1.00 0.00 H new ATOM 0 HA3 GLY A 44 12.816 -2.553 0.348 1.00 0.00 H new ATOM 666 N ARG A 45 15.375 -2.181 1.492 1.00 0.00 N ATOM 667 CA ARG A 45 16.316 -1.943 2.623 1.00 0.00 C ATOM 668 C ARG A 45 17.176 -0.707 2.345 1.00 0.00 C ATOM 669 O ARG A 45 18.373 -0.801 2.156 1.00 0.00 O ATOM 670 CB ARG A 45 17.188 -3.198 2.684 1.00 0.00 C ATOM 671 CG ARG A 45 17.995 -3.198 3.984 1.00 0.00 C ATOM 672 CD ARG A 45 18.226 -4.640 4.441 1.00 0.00 C ATOM 673 NE ARG A 45 19.239 -4.539 5.529 1.00 0.00 N ATOM 674 CZ ARG A 45 20.096 -5.505 5.715 1.00 0.00 C ATOM 675 NH1 ARG A 45 19.801 -6.721 5.343 1.00 0.00 N ATOM 676 NH2 ARG A 45 21.250 -5.255 6.270 1.00 0.00 N ATOM 0 H ARG A 45 15.478 -1.546 0.700 1.00 0.00 H new ATOM 0 HA ARG A 45 15.794 -1.762 3.563 1.00 0.00 H new ATOM 0 HB2 ARG A 45 16.564 -4.090 2.631 1.00 0.00 H new ATOM 0 HB3 ARG A 45 17.860 -3.228 1.827 1.00 0.00 H new ATOM 0 HG2 ARG A 45 18.950 -2.696 3.831 1.00 0.00 H new ATOM 0 HG3 ARG A 45 17.462 -2.642 4.755 1.00 0.00 H new ATOM 0 HD2 ARG A 45 17.303 -5.093 4.802 1.00 0.00 H new ATOM 0 HD3 ARG A 45 18.587 -5.261 3.621 1.00 0.00 H new ATOM 0 HE ARG A 45 19.262 -3.714 6.129 1.00 0.00 H new ATOM 0 HH11 ARG A 45 18.900 -6.916 4.907 1.00 0.00 H new ATOM 0 HH12 ARG A 45 20.471 -7.476 5.489 1.00 0.00 H new ATOM 0 HH21 ARG A 45 21.482 -4.305 6.558 1.00 0.00 H new ATOM 0 HH22 ARG A 45 21.920 -6.010 6.416 1.00 0.00 H new ATOM 690 N ALA A 46 16.576 0.451 2.316 1.00 0.00 N ATOM 691 CA ALA A 46 17.360 1.690 2.049 1.00 0.00 C ATOM 692 C ALA A 46 16.857 2.836 2.931 1.00 0.00 C ATOM 693 O ALA A 46 15.718 3.250 2.837 1.00 0.00 O ATOM 694 CB ALA A 46 17.117 2.002 0.572 1.00 0.00 C ATOM 0 H ALA A 46 15.577 0.593 2.466 1.00 0.00 H new ATOM 0 HA ALA A 46 18.420 1.563 2.269 1.00 0.00 H new ATOM 0 HB1 ALA A 46 17.663 2.904 0.296 1.00 0.00 H new ATOM 0 HB2 ALA A 46 17.464 1.168 -0.038 1.00 0.00 H new ATOM 0 HB3 ALA A 46 16.051 2.157 0.403 1.00 0.00 H new ATOM 700 N SER A 47 17.696 3.350 3.787 1.00 0.00 N ATOM 701 CA SER A 47 17.264 4.469 4.674 1.00 0.00 C ATOM 702 C SER A 47 18.476 5.086 5.376 1.00 0.00 C ATOM 703 O SER A 47 19.028 4.504 6.289 1.00 0.00 O ATOM 704 CB SER A 47 16.325 3.825 5.693 1.00 0.00 C ATOM 705 OG SER A 47 15.628 4.844 6.398 1.00 0.00 O ATOM 0 H SER A 47 18.661 3.045 3.911 1.00 0.00 H new ATOM 0 HA SER A 47 16.777 5.271 4.120 1.00 0.00 H new ATOM 0 HB2 SER A 47 15.618 3.167 5.188 1.00 0.00 H new ATOM 0 HB3 SER A 47 16.893 3.208 6.389 1.00 0.00 H new ATOM 0 HG SER A 47 15.023 4.435 7.052 1.00 0.00 H new ATOM 711 N PRO A 48 18.848 6.251 4.922 1.00 0.00 N ATOM 712 CA PRO A 48 20.008 6.963 5.512 1.00 0.00 C ATOM 713 C PRO A 48 19.642 7.523 6.890 1.00 0.00 C ATOM 714 O PRO A 48 19.170 8.636 7.013 1.00 0.00 O ATOM 715 CB PRO A 48 20.278 8.090 4.520 1.00 0.00 C ATOM 716 CG PRO A 48 18.971 8.320 3.828 1.00 0.00 C ATOM 717 CD PRO A 48 18.230 7.008 3.828 1.00 0.00 C ATOM 0 HA PRO A 48 20.876 6.321 5.665 1.00 0.00 H new ATOM 0 HB2 PRO A 48 20.618 8.991 5.030 1.00 0.00 H new ATOM 0 HB3 PRO A 48 21.057 7.812 3.810 1.00 0.00 H new ATOM 0 HG2 PRO A 48 18.393 9.088 4.342 1.00 0.00 H new ATOM 0 HG3 PRO A 48 19.132 8.671 2.809 1.00 0.00 H new ATOM 0 HD2 PRO A 48 17.163 7.152 3.996 1.00 0.00 H new ATOM 0 HD3 PRO A 48 18.336 6.490 2.875 1.00 0.00 H new ATOM 725 N SER A 49 19.857 6.760 7.926 1.00 0.00 N ATOM 726 CA SER A 49 19.520 7.248 9.295 1.00 0.00 C ATOM 727 C SER A 49 20.728 7.949 9.921 1.00 0.00 C ATOM 728 O SER A 49 21.751 8.128 9.289 1.00 0.00 O ATOM 729 CB SER A 49 19.161 5.991 10.086 1.00 0.00 C ATOM 730 OG SER A 49 17.829 6.106 10.570 1.00 0.00 O ATOM 0 H SER A 49 20.251 5.820 7.885 1.00 0.00 H new ATOM 0 HA SER A 49 18.704 7.971 9.285 1.00 0.00 H new ATOM 0 HB2 SER A 49 19.255 5.109 9.452 1.00 0.00 H new ATOM 0 HB3 SER A 49 19.853 5.861 10.918 1.00 0.00 H new ATOM 0 HG SER A 49 17.594 5.301 11.077 1.00 0.00 H new ATOM 736 N GLN A 50 20.619 8.345 11.159 1.00 0.00 N ATOM 737 CA GLN A 50 21.761 9.034 11.828 1.00 0.00 C ATOM 738 C GLN A 50 22.182 10.265 11.021 1.00 0.00 C ATOM 739 O GLN A 50 21.679 11.338 11.309 1.00 0.00 O ATOM 740 CB GLN A 50 22.886 7.999 11.856 1.00 0.00 C ATOM 741 CG GLN A 50 22.395 6.727 12.552 1.00 0.00 C ATOM 742 CD GLN A 50 23.392 5.594 12.310 1.00 0.00 C ATOM 743 OE1 GLN A 50 23.847 4.960 13.241 1.00 0.00 O ATOM 744 NE2 GLN A 50 23.755 5.309 11.089 1.00 0.00 N ATOM 745 OXT GLN A 50 22.999 10.113 10.128 1.00 0.00 O ATOM 0 H GLN A 50 19.788 8.222 11.738 1.00 0.00 H new ATOM 0 HA GLN A 50 21.505 9.384 12.828 1.00 0.00 H new ATOM 0 HB2 GLN A 50 23.208 7.769 10.840 1.00 0.00 H new ATOM 0 HB3 GLN A 50 23.752 8.402 12.381 1.00 0.00 H new ATOM 0 HG2 GLN A 50 22.284 6.905 13.622 1.00 0.00 H new ATOM 0 HG3 GLN A 50 21.412 6.448 12.171 1.00 0.00 H new ATOM 0 HE21 GLN A 50 23.374 5.841 10.306 1.00 0.00 H new ATOM 0 HE22 GLN A 50 24.420 4.555 10.918 1.00 0.00 H new TER 754 GLN A 50