USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 284 hydrogens (14 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 NoAdj-H: A 14 ASNHD21 : A 14 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 21 ASN : amide:sc= 2.53 K(o=2.8,f=-6.8!) USER MOD Set 1.2: A 24 THR OG1 : rot -42:sc= 0.286 USER MOD Set 2.1: A 13 SER OG : rot -58:sc= 1.58 USER MOD Set 2.2: A 101 NAG O6 : rot -80:sc= 1.65 USER MOD Single : A 1 LYS N :NH3+ 144:sc= 0.769 (180deg=-0.14) USER MOD Single : A 1 LYS NZ :NH3+ 173:sc= 2.51 (180deg=2.25) USER MOD Single : A 8 LYS NZ :NH3+ -147:sc= 1.12 (180deg=-0.0128) USER MOD Single : A 10 MET CE :methyl -137:sc= 0 (180deg=-0.0178) USER MOD Single : A 16 THR OG1 : rot 60:sc= 1.42 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot -145:sc= 1.12 USER MOD Single : A 22 HIS : no HD1:sc= 0.559 K(o=0.56,f=-5.3!) USER MOD Single : A 25 ASN : amide:sc= 0.161 X(o=0.16,f=-0.046) USER MOD Single : A 27 SER OG : rot 32:sc= 0.277 USER MOD Single : A 28 GLN : amide:sc= 0.982 K(o=0.98,f=-0.22) USER MOD Single : A 33 SER OG : rot 180:sc= 0.445 USER MOD Single : A 101 NAG O3 : rot 5:sc= 1.23 USER MOD Single : A 101 NAG O4 : rot -64:sc= 0.49 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.965 1.136 6.892 1.00 0.00 N ATOM 2 CA LYS A 1 -11.139 0.035 6.360 1.00 0.00 C ATOM 3 C LYS A 1 -11.486 -0.228 4.900 1.00 0.00 C ATOM 4 O LYS A 1 -12.579 -0.707 4.617 1.00 0.00 O ATOM 5 CB LYS A 1 -11.162 -1.233 7.231 1.00 0.00 C ATOM 6 CG LYS A 1 -9.978 -2.153 6.876 1.00 0.00 C ATOM 7 CD LYS A 1 -8.603 -1.569 7.264 1.00 0.00 C ATOM 8 CE LYS A 1 -7.458 -2.037 6.354 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.517 -1.426 5.003 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.204 0.942 7.886 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.435 2.029 6.831 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.840 1.214 6.335 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.099 0.360 6.401 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.114 -0.958 8.285 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.101 -1.766 7.083 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.111 -3.112 7.377 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.990 -2.350 5.804 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.658 -0.481 7.234 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.376 -1.849 8.293 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.504 -1.789 6.820 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.494 -3.122 6.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.661 -1.680 4.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.356 -1.777 4.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.575 -0.391 5.092 1.00 0.00 H new ATOM 25 N LEU A 2 -10.577 0.126 3.989 1.00 0.00 N ATOM 26 CA LEU A 2 -10.633 -0.241 2.568 1.00 0.00 C ATOM 27 C LEU A 2 -10.560 -1.757 2.372 1.00 0.00 C ATOM 28 O LEU A 2 -10.154 -2.443 3.315 1.00 0.00 O ATOM 29 CB LEU A 2 -9.772 0.667 1.701 1.00 0.00 C ATOM 30 CG LEU A 2 -10.450 2.060 1.511 1.00 0.00 C ATOM 31 CD1 LEU A 2 -11.966 2.135 1.280 1.00 0.00 C ATOM 32 CD2 LEU A 2 -10.101 2.983 2.662 1.00 0.00 C ATOM 0 H LEU A 2 -9.760 0.690 4.223 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.620 -0.022 2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.792 0.794 2.161 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.609 0.201 0.729 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.027 2.367 0.555 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.266 3.177 1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.224 1.585 0.375 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.486 1.697 2.132 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.582 3.949 2.512 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.449 2.545 3.598 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.020 3.119 2.705 1.00 0.00 H new ATOM 44 N PRO A 3 -10.888 -2.282 1.169 1.00 0.00 N ATOM 45 CA PRO A 3 -11.101 -3.712 0.988 1.00 0.00 C ATOM 46 C PRO A 3 -10.007 -4.675 1.477 1.00 0.00 C ATOM 47 O PRO A 3 -8.834 -4.288 1.606 1.00 0.00 O ATOM 48 CB PRO A 3 -11.258 -3.846 -0.533 1.00 0.00 C ATOM 49 CG PRO A 3 -11.982 -2.562 -0.923 1.00 0.00 C ATOM 50 CD PRO A 3 -11.184 -1.579 -0.081 1.00 0.00 C ATOM 0 HA PRO A 3 -11.949 -4.012 1.604 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.292 -3.931 -1.032 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.835 -4.731 -0.802 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.920 -2.350 -1.990 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.040 -2.579 -0.662 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.267 -1.281 -0.590 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.755 -0.669 0.106 1.00 0.00 H new ATOM 58 N PRO A 4 -10.402 -5.955 1.696 1.00 0.00 N ATOM 59 CA PRO A 4 -9.582 -6.956 2.360 1.00 0.00 C ATOM 60 C PRO A 4 -8.192 -7.025 1.766 1.00 0.00 C ATOM 61 O PRO A 4 -8.032 -7.291 0.577 1.00 0.00 O ATOM 62 CB PRO A 4 -10.318 -8.290 2.249 1.00 0.00 C ATOM 63 CG PRO A 4 -11.778 -7.862 2.179 1.00 0.00 C ATOM 64 CD PRO A 4 -11.719 -6.534 1.426 1.00 0.00 C ATOM 0 HA PRO A 4 -9.438 -6.694 3.408 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.016 -8.846 1.362 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.125 -8.932 3.109 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.388 -8.596 1.652 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.210 -7.742 3.172 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.862 -6.689 0.357 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -12.512 -5.864 1.760 1.00 0.00 H new ATOM 72 N GLY A 5 -7.209 -6.747 2.617 1.00 0.00 N ATOM 73 CA GLY A 5 -5.808 -6.659 2.253 1.00 0.00 C ATOM 74 C GLY A 5 -5.158 -5.273 2.281 1.00 0.00 C ATOM 75 O GLY A 5 -3.953 -5.270 2.497 1.00 0.00 O ATOM 0 H GLY A 5 -7.376 -6.572 3.608 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.245 -7.309 2.923 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.695 -7.063 1.247 1.00 0.00 H new ATOM 79 N TRP A 6 -5.826 -4.118 2.069 1.00 0.00 N ATOM 80 CA TRP A 6 -5.036 -2.877 1.896 1.00 0.00 C ATOM 81 C TRP A 6 -4.281 -2.383 3.135 1.00 0.00 C ATOM 82 O TRP A 6 -4.909 -2.023 4.136 1.00 0.00 O ATOM 83 CB TRP A 6 -5.878 -1.707 1.427 1.00 0.00 C ATOM 84 CG TRP A 6 -6.372 -1.743 0.029 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.667 -1.765 -0.327 1.00 0.00 C ATOM 86 CD2 TRP A 6 -5.611 -1.572 -1.197 1.00 0.00 C ATOM 87 NE1 TRP A 6 -7.773 -1.519 -1.680 1.00 0.00 N ATOM 88 CE2 TRP A 6 -6.531 -1.447 -2.278 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.240 -1.444 -1.488 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -6.111 -1.225 -3.597 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -3.810 -1.211 -2.804 1.00 0.00 C ATOM 92 CH2 TRP A 6 -4.735 -1.114 -3.858 1.00 0.00 C ATOM 0 H TRP A 6 -6.839 -4.016 2.016 1.00 0.00 H new ATOM 0 HA TRP A 6 -4.310 -3.189 1.146 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.741 -1.626 2.088 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.292 -0.797 1.555 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.495 -1.947 0.342 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.657 -1.405 -2.176 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.513 -1.526 -0.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.831 -1.141 -4.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.755 -1.105 -3.009 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.388 -0.954 -4.868 1.00 0.00 H new ATOM 103 N GLU A 7 -2.957 -2.276 2.983 1.00 0.00 N ATOM 104 CA GLU A 7 -2.011 -1.634 3.909 1.00 0.00 C ATOM 105 C GLU A 7 -0.650 -1.388 3.218 1.00 0.00 C ATOM 106 O GLU A 7 -0.301 -1.994 2.208 1.00 0.00 O ATOM 107 CB GLU A 7 -1.895 -2.408 5.251 1.00 0.00 C ATOM 108 CG GLU A 7 -0.789 -2.025 6.273 1.00 0.00 C ATOM 109 CD GLU A 7 -0.605 -0.529 6.634 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.289 0.340 6.041 1.00 0.00 O ATOM 111 OE2 GLU A 7 0.371 -0.204 7.349 1.00 0.00 O ATOM 0 H GLU A 7 -2.486 -2.657 2.162 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.405 -0.654 4.178 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.854 -2.318 5.761 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.761 -3.462 5.007 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.989 -2.567 7.197 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.162 -2.393 5.887 1.00 0.00 H new ATOM 118 N LYS A 8 0.152 -0.520 3.819 1.00 0.00 N ATOM 119 CA LYS A 8 1.501 -0.083 3.479 1.00 0.00 C ATOM 120 C LYS A 8 2.488 -1.221 3.208 1.00 0.00 C ATOM 121 O LYS A 8 2.436 -2.293 3.813 1.00 0.00 O ATOM 122 CB LYS A 8 1.984 0.753 4.661 1.00 0.00 C ATOM 123 CG LYS A 8 3.179 1.667 4.395 1.00 0.00 C ATOM 124 CD LYS A 8 3.443 2.588 5.604 1.00 0.00 C ATOM 125 CE LYS A 8 3.466 1.915 6.996 1.00 0.00 C ATOM 126 NZ LYS A 8 2.120 1.768 7.624 1.00 0.00 N ATOM 0 H LYS A 8 -0.168 -0.046 4.663 1.00 0.00 H new ATOM 0 HA LYS A 8 1.460 0.475 2.544 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.153 1.367 5.009 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.244 0.077 5.476 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.064 1.065 4.190 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.991 2.270 3.507 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.401 3.085 5.450 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.678 3.365 5.614 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.922 0.929 6.904 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.103 2.500 7.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.207 1.857 8.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.486 2.511 7.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.727 0.834 7.389 1.00 0.00 H new ATOM 140 N ARG A 9 3.394 -0.948 2.272 1.00 0.00 N ATOM 141 CA ARG A 9 4.563 -1.761 1.931 1.00 0.00 C ATOM 142 C ARG A 9 5.748 -0.830 1.619 1.00 0.00 C ATOM 143 O ARG A 9 5.555 0.347 1.314 1.00 0.00 O ATOM 144 CB ARG A 9 4.152 -2.671 0.761 1.00 0.00 C ATOM 145 CG ARG A 9 5.178 -3.721 0.313 1.00 0.00 C ATOM 146 CD ARG A 9 5.511 -4.820 1.336 1.00 0.00 C ATOM 147 NE ARG A 9 4.387 -5.734 1.611 1.00 0.00 N ATOM 148 CZ ARG A 9 3.881 -6.665 0.811 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.294 -6.832 -0.423 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.924 -7.453 1.234 1.00 0.00 N ATOM 0 H ARG A 9 3.330 -0.107 1.698 1.00 0.00 H new ATOM 0 HA ARG A 9 4.895 -2.399 2.750 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.234 -3.189 1.039 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.915 -2.039 -0.095 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.807 -4.198 -0.594 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.102 -3.207 0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.358 -5.400 0.970 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.824 -4.352 2.269 1.00 0.00 H new ATOM 0 HE ARG A 9 3.945 -5.640 2.526 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.030 -6.235 -0.800 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.879 -7.559 -1.006 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.563 -7.353 2.183 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.539 -8.166 0.615 1.00 0.00 H new ATOM 164 N MET A 10 6.976 -1.354 1.698 1.00 0.00 N ATOM 165 CA MET A 10 8.213 -0.589 1.528 1.00 0.00 C ATOM 166 C MET A 10 9.161 -1.307 0.563 1.00 0.00 C ATOM 167 O MET A 10 9.298 -2.532 0.594 1.00 0.00 O ATOM 168 CB MET A 10 8.881 -0.377 2.897 1.00 0.00 C ATOM 169 CG MET A 10 9.998 0.677 2.842 1.00 0.00 C ATOM 170 SD MET A 10 11.127 0.670 4.259 1.00 0.00 S ATOM 171 CE MET A 10 12.135 -0.783 3.857 1.00 0.00 C ATOM 0 H MET A 10 7.139 -2.343 1.886 1.00 0.00 H new ATOM 0 HA MET A 10 7.975 0.384 1.099 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.128 -0.068 3.623 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.293 -1.323 3.248 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.579 0.522 1.933 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.542 1.664 2.765 1.00 0.00 H new ATOM 0 HE1 MET A 10 12.291 -1.378 4.757 1.00 0.00 H new ATOM 0 HE2 MET A 10 11.622 -1.386 3.108 1.00 0.00 H new ATOM 0 HE3 MET A 10 13.099 -0.460 3.464 1.00 0.00 H new ATOM 181 N PHE A 11 9.828 -0.533 -0.289 1.00 0.00 N ATOM 182 CA PHE A 11 10.824 -1.006 -1.234 1.00 0.00 C ATOM 183 C PHE A 11 12.236 -1.073 -0.645 1.00 0.00 C ATOM 184 O PHE A 11 12.985 -0.087 -0.636 1.00 0.00 O ATOM 185 CB PHE A 11 10.819 -0.093 -2.453 1.00 0.00 C ATOM 186 CG PHE A 11 9.579 -0.210 -3.309 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.432 -1.337 -4.138 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.601 0.803 -3.321 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.355 -1.424 -5.030 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.543 0.728 -4.240 1.00 0.00 C ATOM 191 CZ PHE A 11 7.416 -0.385 -5.089 1.00 0.00 C ATOM 0 H PHE A 11 9.682 0.475 -0.339 1.00 0.00 H new ATOM 0 HA PHE A 11 10.554 -2.026 -1.506 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.921 0.940 -2.120 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.692 -0.318 -3.065 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.153 -2.139 -4.087 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.664 1.630 -2.629 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.249 -2.288 -5.669 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.822 1.530 -4.295 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.594 -0.440 -5.787 1.00 0.00 H new ATOM 201 N ARG A 12 12.620 -2.266 -0.175 1.00 0.00 N ATOM 202 CA ARG A 12 14.015 -2.530 0.194 1.00 0.00 C ATOM 203 C ARG A 12 14.898 -2.257 -1.035 1.00 0.00 C ATOM 204 O ARG A 12 14.450 -2.505 -2.160 1.00 0.00 O ATOM 205 CB ARG A 12 14.181 -3.954 0.761 1.00 0.00 C ATOM 206 CG ARG A 12 14.143 -5.143 -0.222 1.00 0.00 C ATOM 207 CD ARG A 12 12.805 -5.405 -0.933 1.00 0.00 C ATOM 208 NE ARG A 12 12.672 -4.653 -2.198 1.00 0.00 N ATOM 209 CZ ARG A 12 11.853 -4.931 -3.206 1.00 0.00 C ATOM 210 NH1 ARG A 12 10.951 -5.883 -3.118 1.00 0.00 N ATOM 211 NH2 ARG A 12 11.910 -4.261 -4.331 1.00 0.00 N ATOM 0 H ARG A 12 11.990 -3.057 -0.042 1.00 0.00 H new ATOM 0 HA ARG A 12 14.331 -1.864 0.997 1.00 0.00 H new ATOM 0 HB2 ARG A 12 15.133 -3.992 1.291 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.397 -4.110 1.502 1.00 0.00 H new ATOM 0 HG2 ARG A 12 14.907 -4.981 -0.982 1.00 0.00 H new ATOM 0 HG3 ARG A 12 14.422 -6.045 0.323 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.710 -6.471 -1.138 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.986 -5.134 -0.267 1.00 0.00 H new ATOM 0 HE ARG A 12 13.272 -3.835 -2.309 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.868 -6.429 -2.260 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.334 -6.076 -3.907 1.00 0.00 H new ATOM 0 HH21 ARG A 12 12.592 -3.511 -4.444 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.272 -4.490 -5.094 1.00 0.00 H new ATOM 225 N SER A 13 16.125 -1.768 -0.823 1.00 0.00 N ATOM 226 CA SER A 13 17.117 -1.220 -1.785 1.00 0.00 C ATOM 227 C SER A 13 17.020 0.296 -2.030 1.00 0.00 C ATOM 228 O SER A 13 18.010 0.861 -2.490 1.00 0.00 O ATOM 229 CB SER A 13 17.161 -1.939 -3.151 1.00 0.00 C ATOM 230 OG SER A 13 15.985 -1.694 -3.896 1.00 0.00 O ATOM 0 H SER A 13 16.498 -1.739 0.126 1.00 0.00 H new ATOM 0 HA SER A 13 18.050 -1.421 -1.258 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.030 -1.600 -3.716 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.280 -3.011 -2.997 1.00 0.00 H new ATOM 0 HG SER A 13 15.205 -1.988 -3.382 1.00 0.00 H new ATOM 236 N ASN A 14 15.915 0.980 -1.683 1.00 0.00 N ATOM 237 CA ASN A 14 15.893 2.457 -1.709 1.00 0.00 C ATOM 238 C ASN A 14 15.065 3.141 -0.598 1.00 0.00 C ATOM 239 O ASN A 14 15.302 4.316 -0.333 1.00 0.00 O ATOM 240 CB ASN A 14 15.520 2.956 -3.124 1.00 0.00 C ATOM 241 CG ASN A 14 14.079 2.682 -3.537 1.00 0.00 C ATOM 242 OD1 ASN A 14 13.187 2.637 -2.697 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.826 2.498 -4.827 1.00 0.00 N ATOM 0 H ASN A 14 15.041 0.546 -1.387 1.00 0.00 H new ATOM 0 HA ASN A 14 16.910 2.770 -1.471 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.700 4.030 -3.175 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.186 2.486 -3.847 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.585 2.540 -5.507 1.00 0.00 H new ATOM 249 N GLY A 15 14.123 2.446 0.060 1.00 0.00 N ATOM 250 CA GLY A 15 13.318 3.010 1.153 1.00 0.00 C ATOM 251 C GLY A 15 12.023 3.703 0.705 1.00 0.00 C ATOM 252 O GLY A 15 11.337 4.300 1.532 1.00 0.00 O ATOM 0 H GLY A 15 13.898 1.474 -0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 15 13.064 2.210 1.849 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.927 3.728 1.701 1.00 0.00 H new ATOM 256 N THR A 16 11.670 3.613 -0.583 1.00 0.00 N ATOM 257 CA THR A 16 10.370 4.041 -1.131 1.00 0.00 C ATOM 258 C THR A 16 9.237 3.280 -0.425 1.00 0.00 C ATOM 259 O THR A 16 9.435 2.182 0.091 1.00 0.00 O ATOM 260 CB THR A 16 10.330 3.809 -2.658 1.00 0.00 C ATOM 261 OG1 THR A 16 11.428 4.427 -3.279 1.00 0.00 O ATOM 262 CG2 THR A 16 9.082 4.273 -3.407 1.00 0.00 C ATOM 0 H THR A 16 12.294 3.231 -1.294 1.00 0.00 H new ATOM 0 HA THR A 16 10.235 5.108 -0.952 1.00 0.00 H new ATOM 0 HB THR A 16 10.341 2.721 -2.726 1.00 0.00 H new ATOM 0 HG1 THR A 16 12.260 4.056 -2.918 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.190 4.048 -4.468 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.208 3.755 -3.013 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.957 5.348 -3.275 1.00 0.00 H new ATOM 270 N VAL A 17 8.024 3.826 -0.450 1.00 0.00 N ATOM 271 CA VAL A 17 6.834 3.303 0.234 1.00 0.00 C ATOM 272 C VAL A 17 5.660 3.346 -0.736 1.00 0.00 C ATOM 273 O VAL A 17 5.598 4.200 -1.621 1.00 0.00 O ATOM 274 CB VAL A 17 6.546 4.092 1.534 1.00 0.00 C ATOM 275 CG1 VAL A 17 5.133 3.899 2.107 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.517 3.654 2.636 1.00 0.00 C ATOM 0 H VAL A 17 7.830 4.683 -0.969 1.00 0.00 H new ATOM 0 HA VAL A 17 7.003 2.270 0.537 1.00 0.00 H new ATOM 0 HB VAL A 17 6.659 5.138 1.248 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.025 4.490 3.016 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.395 4.224 1.373 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.975 2.846 2.338 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.309 4.213 3.548 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.393 2.588 2.828 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.541 3.849 2.317 1.00 0.00 H new ATOM 286 N TYR A 18 4.750 2.391 -0.565 1.00 0.00 N ATOM 287 CA TYR A 18 3.572 2.182 -1.398 1.00 0.00 C ATOM 288 C TYR A 18 2.509 1.434 -0.591 1.00 0.00 C ATOM 289 O TYR A 18 2.697 1.192 0.604 1.00 0.00 O ATOM 290 CB TYR A 18 3.993 1.481 -2.695 1.00 0.00 C ATOM 291 CG TYR A 18 4.475 0.050 -2.599 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.705 -0.254 -1.986 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.738 -0.960 -3.243 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.240 -1.547 -2.078 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.247 -2.271 -3.290 1.00 0.00 C ATOM 296 CZ TYR A 18 5.519 -2.556 -2.750 1.00 0.00 C ATOM 297 OH TYR A 18 6.056 -3.801 -2.877 1.00 0.00 O ATOM 0 H TYR A 18 4.818 1.712 0.193 1.00 0.00 H new ATOM 0 HA TYR A 18 3.116 3.126 -1.696 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.144 1.503 -3.379 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.787 2.072 -3.153 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.239 0.512 -1.443 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.786 -0.731 -3.699 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.200 -1.769 -1.636 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.663 -3.060 -3.740 1.00 0.00 H new ATOM 0 HH TYR A 18 5.432 -4.378 -3.364 1.00 0.00 H new ATOM 307 N TYR A 19 1.384 1.090 -1.216 1.00 0.00 N ATOM 308 CA TYR A 19 0.277 0.396 -0.578 1.00 0.00 C ATOM 309 C TYR A 19 -0.007 -0.874 -1.351 1.00 0.00 C ATOM 310 O TYR A 19 0.057 -0.938 -2.579 1.00 0.00 O ATOM 311 CB TYR A 19 -0.957 1.297 -0.422 1.00 0.00 C ATOM 312 CG TYR A 19 -1.116 1.774 1.010 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.107 2.565 1.589 1.00 0.00 C ATOM 314 CD2 TYR A 19 -2.213 1.356 1.787 1.00 0.00 C ATOM 315 CE1 TYR A 19 -0.158 2.885 2.960 1.00 0.00 C ATOM 316 CE2 TYR A 19 -2.283 1.698 3.150 1.00 0.00 C ATOM 317 CZ TYR A 19 -1.230 2.416 3.752 1.00 0.00 C ATOM 318 OH TYR A 19 -1.217 2.585 5.102 1.00 0.00 O ATOM 0 H TYR A 19 1.218 1.293 -2.202 1.00 0.00 H new ATOM 0 HA TYR A 19 0.553 0.126 0.441 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.868 2.157 -1.086 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.850 0.750 -0.726 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.709 2.928 0.981 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.002 0.772 1.336 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.620 3.487 3.405 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.144 1.410 3.735 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.643 1.814 5.532 1.00 0.00 H new ATOM 328 N PHE A 20 -0.318 -1.900 -0.582 1.00 0.00 N ATOM 329 CA PHE A 20 -0.417 -3.257 -1.055 1.00 0.00 C ATOM 330 C PHE A 20 -1.688 -3.872 -0.517 1.00 0.00 C ATOM 331 O PHE A 20 -2.051 -3.684 0.643 1.00 0.00 O ATOM 332 CB PHE A 20 0.831 -3.987 -0.554 1.00 0.00 C ATOM 333 CG PHE A 20 1.092 -5.352 -1.160 1.00 0.00 C ATOM 334 CD1 PHE A 20 1.838 -5.480 -2.344 1.00 0.00 C ATOM 335 CD2 PHE A 20 0.620 -6.507 -0.515 1.00 0.00 C ATOM 336 CE1 PHE A 20 2.087 -6.751 -2.895 1.00 0.00 C ATOM 337 CE2 PHE A 20 0.885 -7.779 -1.052 1.00 0.00 C ATOM 338 CZ PHE A 20 1.611 -7.898 -2.239 1.00 0.00 C ATOM 0 H PHE A 20 -0.513 -1.804 0.415 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.463 -3.319 -2.142 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.698 -3.355 -0.745 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.751 -4.101 0.527 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.223 -4.598 -2.834 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.051 -6.417 0.398 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.641 -6.844 -3.817 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.527 -8.664 -0.547 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.807 -8.876 -2.654 1.00 0.00 H new ATOM 348 N ASN A 21 -2.390 -4.587 -1.379 1.00 0.00 N ATOM 349 CA ASN A 21 -3.494 -5.406 -0.948 1.00 0.00 C ATOM 350 C ASN A 21 -2.895 -6.758 -0.531 1.00 0.00 C ATOM 351 O ASN A 21 -2.708 -7.642 -1.362 1.00 0.00 O ATOM 352 CB ASN A 21 -4.538 -5.497 -2.055 1.00 0.00 C ATOM 353 CG ASN A 21 -5.716 -6.268 -1.516 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.647 -7.484 -1.386 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.780 -5.602 -1.130 1.00 0.00 N ATOM 0 H ASN A 21 -2.209 -4.612 -2.383 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.027 -4.986 -0.095 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.846 -4.501 -2.372 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.123 -5.996 -2.931 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.568 -6.097 -0.713 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.818 -4.589 -1.247 1.00 0.00 H new ATOM 362 N HIS A 22 -2.563 -6.916 0.754 1.00 0.00 N ATOM 363 CA HIS A 22 -1.860 -8.088 1.293 1.00 0.00 C ATOM 364 C HIS A 22 -2.668 -9.403 1.224 1.00 0.00 C ATOM 365 O HIS A 22 -2.162 -10.428 1.674 1.00 0.00 O ATOM 366 CB HIS A 22 -1.350 -7.800 2.725 1.00 0.00 C ATOM 367 CG HIS A 22 -0.391 -6.636 2.926 1.00 0.00 C ATOM 368 ND1 HIS A 22 0.974 -6.744 3.233 1.00 0.00 N ATOM 369 CD2 HIS A 22 -0.725 -5.312 2.945 1.00 0.00 C ATOM 370 CE1 HIS A 22 1.405 -5.488 3.445 1.00 0.00 C ATOM 371 NE2 HIS A 22 0.419 -4.608 3.232 1.00 0.00 N ATOM 0 H HIS A 22 -2.780 -6.218 1.466 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.005 -8.257 0.639 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -2.219 -7.629 3.360 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.860 -8.702 3.092 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.706 -4.896 2.767 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.408 -5.225 3.746 1.00 0.00 H new ATOM 0 HE2 HIS A 22 0.503 -3.592 3.275 1.00 0.00 H new ATOM 379 N ILE A 23 -3.889 -9.400 0.663 1.00 0.00 N ATOM 380 CA ILE A 23 -4.732 -10.593 0.489 1.00 0.00 C ATOM 381 C ILE A 23 -4.742 -11.051 -0.981 1.00 0.00 C ATOM 382 O ILE A 23 -4.535 -12.228 -1.260 1.00 0.00 O ATOM 383 CB ILE A 23 -6.124 -10.314 1.120 1.00 0.00 C ATOM 384 CG1 ILE A 23 -6.283 -10.974 2.508 1.00 0.00 C ATOM 385 CG2 ILE A 23 -7.326 -10.729 0.264 1.00 0.00 C ATOM 386 CD1 ILE A 23 -5.265 -10.518 3.561 1.00 0.00 C ATOM 0 H ILE A 23 -4.326 -8.549 0.310 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.324 -11.452 1.022 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.135 -9.227 1.202 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.286 -10.766 2.880 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.204 -12.055 2.391 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.249 -10.492 0.793 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.302 -10.189 -0.683 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.283 -11.801 0.072 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.457 -11.036 4.501 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.257 -10.751 3.218 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.357 -9.443 3.714 1.00 0.00 H new ATOM 398 N THR A 24 -4.949 -10.122 -1.920 1.00 0.00 N ATOM 399 CA THR A 24 -4.920 -10.380 -3.374 1.00 0.00 C ATOM 400 C THR A 24 -3.515 -10.307 -3.980 1.00 0.00 C ATOM 401 O THR A 24 -3.253 -11.009 -4.954 1.00 0.00 O ATOM 402 CB THR A 24 -5.791 -9.380 -4.154 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.309 -8.075 -3.950 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.263 -9.397 -3.745 1.00 0.00 C ATOM 0 H THR A 24 -5.146 -9.148 -1.692 1.00 0.00 H new ATOM 0 HA THR A 24 -5.306 -11.395 -3.469 1.00 0.00 H new ATOM 0 HB THR A 24 -5.729 -9.683 -5.199 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.077 -7.956 -3.005 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.814 -8.666 -4.338 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.677 -10.390 -3.917 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.350 -9.146 -2.688 1.00 0.00 H new ATOM 412 N ASN A 25 -2.621 -9.497 -3.389 1.00 0.00 N ATOM 413 CA ASN A 25 -1.267 -9.105 -3.810 1.00 0.00 C ATOM 414 C ASN A 25 -1.207 -7.911 -4.787 1.00 0.00 C ATOM 415 O ASN A 25 -0.144 -7.644 -5.347 1.00 0.00 O ATOM 416 CB ASN A 25 -0.425 -10.301 -4.293 1.00 0.00 C ATOM 417 CG ASN A 25 -0.359 -11.414 -3.263 1.00 0.00 C ATOM 418 OD1 ASN A 25 0.476 -11.408 -2.371 1.00 0.00 O ATOM 419 ND2 ASN A 25 -1.254 -12.376 -3.357 1.00 0.00 N ATOM 0 H ASN A 25 -2.858 -9.051 -2.503 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.804 -8.732 -2.897 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.849 -10.691 -5.219 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.585 -9.962 -4.523 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.259 -13.136 -2.677 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.942 -12.361 -4.110 1.00 0.00 H new ATOM 426 N ALA A 26 -2.309 -7.174 -4.991 1.00 0.00 N ATOM 427 CA ALA A 26 -2.259 -5.910 -5.739 1.00 0.00 C ATOM 428 C ALA A 26 -1.350 -4.861 -5.059 1.00 0.00 C ATOM 429 O ALA A 26 -1.159 -4.889 -3.844 1.00 0.00 O ATOM 430 CB ALA A 26 -3.681 -5.358 -5.910 1.00 0.00 C ATOM 0 H ALA A 26 -3.237 -7.428 -4.652 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.824 -6.118 -6.717 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.643 -4.421 -6.465 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.288 -6.079 -6.457 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.123 -5.182 -4.929 1.00 0.00 H new ATOM 436 N SER A 27 -0.841 -3.890 -5.823 1.00 0.00 N ATOM 437 CA SER A 27 -0.022 -2.775 -5.320 1.00 0.00 C ATOM 438 C SER A 27 -0.289 -1.495 -6.093 1.00 0.00 C ATOM 439 O SER A 27 -0.258 -1.523 -7.322 1.00 0.00 O ATOM 440 CB SER A 27 1.467 -3.068 -5.471 1.00 0.00 C ATOM 441 OG SER A 27 1.773 -3.466 -6.792 1.00 0.00 O ATOM 0 H SER A 27 -0.988 -3.853 -6.832 1.00 0.00 H new ATOM 0 HA SER A 27 -0.292 -2.657 -4.271 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.044 -2.180 -5.212 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.759 -3.853 -4.774 1.00 0.00 H new ATOM 0 HG SER A 27 1.168 -3.015 -7.418 1.00 0.00 H new ATOM 447 N GLN A 28 -0.413 -0.381 -5.374 1.00 0.00 N ATOM 448 CA GLN A 28 -0.460 0.976 -5.919 1.00 0.00 C ATOM 449 C GLN A 28 0.461 1.834 -5.045 1.00 0.00 C ATOM 450 O GLN A 28 0.747 1.455 -3.910 1.00 0.00 O ATOM 451 CB GLN A 28 -1.905 1.506 -5.885 1.00 0.00 C ATOM 452 CG GLN A 28 -2.892 0.820 -6.846 1.00 0.00 C ATOM 453 CD GLN A 28 -2.507 0.864 -8.328 1.00 0.00 C ATOM 454 OE1 GLN A 28 -2.422 -0.156 -8.993 1.00 0.00 O ATOM 455 NE2 GLN A 28 -2.302 2.021 -8.919 1.00 0.00 N ATOM 0 H GLN A 28 -0.486 -0.399 -4.357 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.131 1.001 -6.958 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.286 1.404 -4.869 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.887 2.572 -6.113 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.998 -0.223 -6.547 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.870 1.286 -6.729 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.368 2.886 -8.383 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.077 2.053 -9.913 1.00 0.00 H new ATOM 464 N PHE A 29 0.940 2.986 -5.521 1.00 0.00 N ATOM 465 CA PHE A 29 1.639 3.910 -4.611 1.00 0.00 C ATOM 466 C PHE A 29 0.607 4.787 -3.885 1.00 0.00 C ATOM 467 O PHE A 29 0.847 5.256 -2.774 1.00 0.00 O ATOM 468 CB PHE A 29 2.726 4.699 -5.352 1.00 0.00 C ATOM 469 CG PHE A 29 3.979 3.928 -5.785 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.995 2.524 -5.984 1.00 0.00 C ATOM 471 CD2 PHE A 29 5.162 4.656 -6.035 1.00 0.00 C ATOM 472 CE1 PHE A 29 5.132 1.898 -6.520 1.00 0.00 C ATOM 473 CE2 PHE A 29 6.313 4.018 -6.532 1.00 0.00 C ATOM 474 CZ PHE A 29 6.292 2.640 -6.799 1.00 0.00 C ATOM 0 H PHE A 29 0.865 3.297 -6.489 1.00 0.00 H new ATOM 0 HA PHE A 29 2.174 3.351 -3.843 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.276 5.140 -6.242 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.041 5.523 -4.712 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.129 1.934 -5.722 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.184 5.718 -5.842 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.115 0.837 -6.720 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.213 4.588 -6.708 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.161 2.154 -7.216 1.00 0.00 H new ATOM 484 N GLU A 30 -0.579 4.920 -4.483 1.00 0.00 N ATOM 485 CA GLU A 30 -1.775 5.513 -3.915 1.00 0.00 C ATOM 486 C GLU A 30 -2.341 4.596 -2.817 1.00 0.00 C ATOM 487 O GLU A 30 -2.651 3.423 -3.028 1.00 0.00 O ATOM 488 CB GLU A 30 -2.837 5.757 -5.008 1.00 0.00 C ATOM 489 CG GLU A 30 -2.301 6.214 -6.381 1.00 0.00 C ATOM 490 CD GLU A 30 -1.886 5.015 -7.249 1.00 0.00 C ATOM 491 OE1 GLU A 30 -2.770 4.462 -7.936 1.00 0.00 O ATOM 492 OE2 GLU A 30 -0.713 4.577 -7.160 1.00 0.00 O ATOM 0 H GLU A 30 -0.731 4.593 -5.437 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.512 6.475 -3.476 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.403 4.836 -5.149 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.537 6.509 -4.645 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.067 6.792 -6.898 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.446 6.875 -6.238 1.00 0.00 H new ATOM 499 N ARG A 31 -2.501 5.173 -1.629 1.00 0.00 N ATOM 500 CA ARG A 31 -3.044 4.563 -0.415 1.00 0.00 C ATOM 501 C ARG A 31 -4.570 4.760 -0.344 1.00 0.00 C ATOM 502 O ARG A 31 -4.984 5.926 -0.438 1.00 0.00 O ATOM 503 CB ARG A 31 -2.248 5.233 0.737 1.00 0.00 C ATOM 504 CG ARG A 31 -2.776 5.093 2.178 1.00 0.00 C ATOM 505 CD ARG A 31 -3.287 6.410 2.792 1.00 0.00 C ATOM 506 NE ARG A 31 -4.198 7.099 1.871 1.00 0.00 N ATOM 507 CZ ARG A 31 -5.244 7.865 2.109 1.00 0.00 C ATOM 508 NH1 ARG A 31 -5.464 8.444 3.265 1.00 0.00 N ATOM 509 NH2 ARG A 31 -6.112 8.008 1.140 1.00 0.00 N ATOM 0 H ARG A 31 -2.237 6.146 -1.477 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.926 3.480 -0.369 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.235 4.832 0.716 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.175 6.297 0.513 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.585 4.362 2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.980 4.696 2.808 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.801 6.203 3.731 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.443 7.058 3.027 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.987 6.963 0.882 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.808 8.311 4.035 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.291 9.027 3.394 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.963 7.536 0.248 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.938 8.591 1.277 1.00 0.00 H new ATOM 523 N PRO A 32 -5.435 3.726 -0.179 1.00 0.00 N ATOM 524 CA PRO A 32 -6.831 4.024 0.117 1.00 0.00 C ATOM 525 C PRO A 32 -6.938 4.735 1.491 1.00 0.00 C ATOM 526 O PRO A 32 -6.038 4.609 2.321 1.00 0.00 O ATOM 527 CB PRO A 32 -7.553 2.699 0.166 1.00 0.00 C ATOM 528 CG PRO A 32 -6.590 1.575 -0.089 1.00 0.00 C ATOM 529 CD PRO A 32 -5.207 2.274 -0.172 1.00 0.00 C ATOM 0 HA PRO A 32 -7.264 4.681 -0.637 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -8.025 2.569 1.140 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -8.349 2.682 -0.579 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.617 0.837 0.713 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.827 1.049 -1.014 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.584 1.990 0.676 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.677 1.966 -1.074 1.00 0.00 H new ATOM 537 N SER A 33 -8.036 5.443 1.783 1.00 0.00 N ATOM 538 CA SER A 33 -8.214 6.169 3.061 1.00 0.00 C ATOM 539 C SER A 33 -8.526 5.275 4.280 1.00 0.00 C ATOM 540 O SER A 33 -9.549 5.464 4.934 1.00 0.00 O ATOM 541 CB SER A 33 -9.246 7.295 2.895 1.00 0.00 C ATOM 542 OG SER A 33 -8.771 8.274 1.980 1.00 0.00 O ATOM 0 H SER A 33 -8.828 5.533 1.147 1.00 0.00 H new ATOM 0 HA SER A 33 -7.242 6.603 3.295 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.189 6.882 2.538 1.00 0.00 H new ATOM 0 HB3 SER A 33 -9.446 7.758 3.861 1.00 0.00 H new ATOM 0 HG SER A 33 -9.440 8.984 1.884 1.00 0.00 H new ATOM 548 N GLY A 34 -7.619 4.333 4.589 1.00 0.00 N ATOM 549 CA GLY A 34 -7.655 3.420 5.742 1.00 0.00 C ATOM 550 C GLY A 34 -8.656 2.280 5.606 1.00 0.00 C ATOM 551 O GLY A 34 -8.274 1.176 5.145 1.00 0.00 O ATOM 552 OXT GLY A 34 -9.823 2.483 6.000 1.00 0.00 O ATOM 0 H GLY A 34 -6.795 4.180 4.008 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.660 2.999 5.889 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -7.894 3.993 6.638 1.00 0.00 H new TER 556 GLY A 34 HETATM 557 C1 NAG A 101 12.652 1.758 -5.262 1.00 0.00 C HETATM 558 C2 NAG A 101 11.918 2.388 -6.466 1.00 0.00 C HETATM 559 C3 NAG A 101 10.817 1.402 -6.919 1.00 0.00 C HETATM 560 C4 NAG A 101 11.456 0.060 -7.288 1.00 0.00 C HETATM 561 C5 NAG A 101 12.236 -0.546 -6.121 1.00 0.00 C HETATM 562 C6 NAG A 101 13.001 -1.819 -6.484 1.00 0.00 C HETATM 563 C7 NAG A 101 10.941 4.595 -6.988 1.00 0.00 C HETATM 564 C8 NAG A 101 10.542 5.973 -6.439 1.00 0.00 C HETATM 565 N2 NAG A 101 11.371 3.699 -6.098 1.00 0.00 N HETATM 566 O3 NAG A 101 10.136 1.873 -8.107 1.00 0.00 O HETATM 567 O4 NAG A 101 10.380 -0.815 -7.642 1.00 0.00 O HETATM 568 O5 NAG A 101 13.203 0.452 -5.633 1.00 0.00 O HETATM 569 O6 NAG A 101 13.633 -2.336 -5.296 1.00 0.00 O HETATM 570 O7 NAG A 101 10.840 4.312 -8.179 1.00 0.00 O HETATM 0 HO6 NAG A 101 14.460 -1.840 -5.123 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.813 -0.970 -6.858 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.564 2.695 -8.425 1.00 0.00 H new HETATM 0 HN2 NAG A 101 11.317 3.938 -5.108 1.00 0.00 H new HETATM 0 H83 NAG A 101 9.731 5.857 -5.720 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.400 6.431 -5.948 1.00 0.00 H new HETATM 0 H81 NAG A 101 10.211 6.610 -7.259 1.00 0.00 H new HETATM 0 H62 NAG A 101 12.322 -2.561 -6.903 1.00 0.00 H new HETATM 0 H61 NAG A 101 13.749 -1.605 -7.247 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.503 -0.820 -5.362 1.00 0.00 H new HETATM 0 H4 NAG A 101 12.166 0.202 -8.103 1.00 0.00 H new HETATM 0 H3 NAG A 101 10.110 1.309 -6.095 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.604 2.559 -7.296 1.00 0.00 H new