USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 302 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.1 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.036 USER MOD Single : A 3 SER OG : rot -53:sc= 0.113 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -166:sc= 0.0858 (180deg=0.0486) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -104:sc= 1.15 USER MOD Single : A 38 SER OG : rot 180:sc= -0.0423 USER MOD Single : A 41 SER OG : rot -47:sc= 1.15 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.073 -12.562 -11.701 1.00 0.00 N ATOM 2 CA GLY A 1 -15.856 -13.019 -11.058 1.00 0.00 C ATOM 3 C GLY A 1 -15.731 -12.523 -9.632 1.00 0.00 C ATOM 4 O GLY A 1 -16.622 -11.839 -9.125 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.651 -13.383 -11.973 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.610 -11.963 -11.042 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.832 -12.012 -12.550 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.833 -14.109 -11.063 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.995 -12.679 -11.634 1.00 0.00 H new ATOM 8 N SER A 2 -14.624 -12.866 -8.981 1.00 0.00 N ATOM 9 CA SER A 2 -14.389 -12.454 -7.602 1.00 0.00 C ATOM 10 C SER A 2 -13.846 -11.031 -7.545 1.00 0.00 C ATOM 11 O SER A 2 -12.719 -10.801 -7.108 1.00 0.00 O ATOM 12 CB SER A 2 -13.411 -13.413 -6.922 1.00 0.00 C ATOM 13 OG SER A 2 -12.358 -13.777 -7.800 1.00 0.00 O ATOM 0 H SER A 2 -13.876 -13.428 -9.386 1.00 0.00 H new ATOM 0 HA SER A 2 -15.342 -12.481 -7.073 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.998 -12.943 -6.029 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.942 -14.307 -6.595 1.00 0.00 H new ATOM 0 HG SER A 2 -11.746 -14.389 -7.341 1.00 0.00 H new ATOM 19 N SER A 3 -14.658 -10.076 -7.991 1.00 0.00 N ATOM 20 CA SER A 3 -14.258 -8.673 -7.995 1.00 0.00 C ATOM 21 C SER A 3 -15.104 -7.865 -7.017 1.00 0.00 C ATOM 22 O SER A 3 -15.373 -6.686 -7.238 1.00 0.00 O ATOM 23 CB SER A 3 -14.390 -8.089 -9.403 1.00 0.00 C ATOM 24 OG SER A 3 -13.631 -6.898 -9.533 1.00 0.00 O ATOM 0 H SER A 3 -15.596 -10.248 -8.354 1.00 0.00 H new ATOM 0 HA SER A 3 -13.216 -8.616 -7.681 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.053 -8.821 -10.137 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.438 -7.882 -9.618 1.00 0.00 H new ATOM 0 HG SER A 3 -13.873 -6.276 -8.815 1.00 0.00 H new ATOM 30 N GLY A 4 -15.519 -8.510 -5.929 1.00 0.00 N ATOM 31 CA GLY A 4 -16.330 -7.837 -4.932 1.00 0.00 C ATOM 32 C GLY A 4 -15.572 -6.736 -4.217 1.00 0.00 C ATOM 33 O GLY A 4 -16.048 -5.602 -4.128 1.00 0.00 O ATOM 0 H GLY A 4 -15.307 -9.486 -5.722 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.213 -7.414 -5.411 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.682 -8.566 -4.202 1.00 0.00 H new ATOM 37 N SER A 5 -14.393 -7.068 -3.703 1.00 0.00 N ATOM 38 CA SER A 5 -13.571 -6.100 -2.986 1.00 0.00 C ATOM 39 C SER A 5 -12.123 -6.570 -2.907 1.00 0.00 C ATOM 40 O SER A 5 -11.848 -7.711 -2.536 1.00 0.00 O ATOM 41 CB SER A 5 -14.124 -5.873 -1.578 1.00 0.00 C ATOM 42 OG SER A 5 -14.567 -7.090 -1.002 1.00 0.00 O ATOM 0 H SER A 5 -13.985 -8.000 -3.769 1.00 0.00 H new ATOM 0 HA SER A 5 -13.599 -5.159 -3.535 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.353 -5.428 -0.948 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.951 -5.164 -1.619 1.00 0.00 H new ATOM 0 HG SER A 5 -14.914 -6.919 -0.102 1.00 0.00 H new ATOM 48 N SER A 6 -11.198 -5.682 -3.258 1.00 0.00 N ATOM 49 CA SER A 6 -9.777 -6.006 -3.231 1.00 0.00 C ATOM 50 C SER A 6 -9.201 -5.806 -1.834 1.00 0.00 C ATOM 51 O SER A 6 -9.699 -4.994 -1.054 1.00 0.00 O ATOM 52 CB SER A 6 -9.015 -5.141 -4.238 1.00 0.00 C ATOM 53 OG SER A 6 -7.636 -5.466 -4.249 1.00 0.00 O ATOM 0 H SER A 6 -11.408 -4.732 -3.565 1.00 0.00 H new ATOM 0 HA SER A 6 -9.664 -7.055 -3.505 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.433 -5.284 -5.234 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.142 -4.088 -3.987 1.00 0.00 H new ATOM 0 HG SER A 6 -7.172 -4.901 -4.901 1.00 0.00 H new ATOM 59 N GLY A 7 -8.145 -6.553 -1.522 1.00 0.00 N ATOM 60 CA GLY A 7 -7.518 -6.444 -0.218 1.00 0.00 C ATOM 61 C GLY A 7 -6.007 -6.355 -0.307 1.00 0.00 C ATOM 62 O GLY A 7 -5.466 -5.770 -1.248 1.00 0.00 O ATOM 0 H GLY A 7 -7.713 -7.231 -2.150 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.901 -5.561 0.293 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.793 -7.308 0.387 1.00 0.00 H new ATOM 66 N LEU A 8 -5.322 -6.933 0.674 1.00 0.00 N ATOM 67 CA LEU A 8 -3.864 -6.916 0.703 1.00 0.00 C ATOM 68 C LEU A 8 -3.315 -8.208 1.297 1.00 0.00 C ATOM 69 O LEU A 8 -3.998 -8.920 2.036 1.00 0.00 O ATOM 70 CB LEU A 8 -3.366 -5.717 1.513 1.00 0.00 C ATOM 71 CG LEU A 8 -3.405 -4.364 0.801 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.091 -3.238 1.776 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.431 -4.346 -0.368 1.00 0.00 C ATOM 0 H LEU A 8 -5.753 -7.419 1.460 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.506 -6.830 -0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.963 -5.644 2.422 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.339 -5.913 1.821 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.411 -4.210 0.411 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.123 -2.283 1.252 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.828 -3.236 2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.097 -3.388 2.196 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.473 -3.375 -0.862 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.420 -4.523 -0.002 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.701 -5.127 -1.079 1.00 0.00 H new ATOM 85 N PRO A 9 -2.053 -8.521 0.971 1.00 0.00 N ATOM 86 CA PRO A 9 -1.383 -9.728 1.465 1.00 0.00 C ATOM 87 C PRO A 9 -1.084 -9.655 2.958 1.00 0.00 C ATOM 88 O PRO A 9 -1.185 -8.600 3.586 1.00 0.00 O ATOM 89 CB PRO A 9 -0.082 -9.766 0.661 1.00 0.00 C ATOM 90 CG PRO A 9 0.174 -8.347 0.285 1.00 0.00 C ATOM 91 CD PRO A 9 -1.180 -7.719 0.098 1.00 0.00 C ATOM 0 HA PRO A 9 -2.002 -10.617 1.342 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.738 -10.172 1.254 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.181 -10.398 -0.222 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.739 -7.833 1.063 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.763 -8.286 -0.630 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.179 -6.668 0.387 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.503 -7.763 -0.942 1.00 0.00 H new ATOM 99 N PRO A 10 -0.707 -10.803 3.544 1.00 0.00 N ATOM 100 CA PRO A 10 -0.385 -10.894 4.970 1.00 0.00 C ATOM 101 C PRO A 10 0.915 -10.175 5.319 1.00 0.00 C ATOM 102 O PRO A 10 1.999 -10.612 4.936 1.00 0.00 O ATOM 103 CB PRO A 10 -0.241 -12.400 5.205 1.00 0.00 C ATOM 104 CG PRO A 10 0.131 -12.958 3.875 1.00 0.00 C ATOM 105 CD PRO A 10 -0.566 -12.098 2.857 1.00 0.00 C ATOM 0 HA PRO A 10 -1.147 -10.422 5.590 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.524 -12.613 5.951 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.172 -12.834 5.570 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.211 -12.936 3.731 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.181 -13.999 3.787 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.018 -12.006 1.941 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.535 -12.512 2.577 1.00 0.00 H new ATOM 113 N GLY A 11 0.797 -9.069 6.047 1.00 0.00 N ATOM 114 CA GLY A 11 1.970 -8.307 6.433 1.00 0.00 C ATOM 115 C GLY A 11 1.899 -6.863 5.981 1.00 0.00 C ATOM 116 O GLY A 11 2.674 -6.022 6.437 1.00 0.00 O ATOM 0 H GLY A 11 -0.090 -8.687 6.376 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.080 -8.340 7.517 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.859 -8.774 6.008 1.00 0.00 H new ATOM 120 N TRP A 12 0.968 -6.573 5.079 1.00 0.00 N ATOM 121 CA TRP A 12 0.800 -5.219 4.562 1.00 0.00 C ATOM 122 C TRP A 12 -0.428 -4.552 5.171 1.00 0.00 C ATOM 123 O TRP A 12 -1.443 -5.205 5.413 1.00 0.00 O ATOM 124 CB TRP A 12 0.680 -5.244 3.038 1.00 0.00 C ATOM 125 CG TRP A 12 2.001 -5.149 2.336 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.735 -6.184 1.829 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.745 -3.958 2.066 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.890 -5.706 1.259 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.919 -4.343 1.391 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.531 -2.601 2.326 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.876 -3.419 0.976 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.483 -1.686 1.913 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.642 -2.098 1.243 1.00 0.00 C ATOM 0 H TRP A 12 0.318 -7.257 4.691 1.00 0.00 H new ATOM 0 HA TRP A 12 1.680 -4.639 4.840 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.181 -6.165 2.735 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.046 -4.418 2.717 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.449 -7.225 1.870 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.609 -6.274 0.810 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.639 -2.273 2.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.771 -3.735 0.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.330 -0.635 2.111 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.365 -1.359 0.931 1.00 0.00 H new ATOM 144 N GLU A 13 -0.329 -3.250 5.416 1.00 0.00 N ATOM 145 CA GLU A 13 -1.435 -2.496 5.998 1.00 0.00 C ATOM 146 C GLU A 13 -2.068 -1.572 4.961 1.00 0.00 C ATOM 147 O GLU A 13 -1.522 -1.374 3.876 1.00 0.00 O ATOM 148 CB GLU A 13 -0.948 -1.677 7.196 1.00 0.00 C ATOM 149 CG GLU A 13 -2.009 -1.479 8.267 1.00 0.00 C ATOM 150 CD GLU A 13 -2.629 -2.786 8.722 1.00 0.00 C ATOM 151 OE1 GLU A 13 -1.870 -3.742 8.986 1.00 0.00 O ATOM 152 OE2 GLU A 13 -3.872 -2.852 8.814 1.00 0.00 O ATOM 0 H GLU A 13 0.504 -2.695 5.221 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.189 -3.207 6.335 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.085 -2.174 7.639 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.610 -0.702 6.846 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.565 -0.974 9.125 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.791 -0.825 7.882 1.00 0.00 H new ATOM 159 N GLN A 14 -3.223 -1.013 5.304 1.00 0.00 N ATOM 160 CA GLN A 14 -3.932 -0.112 4.402 1.00 0.00 C ATOM 161 C GLN A 14 -4.285 1.194 5.106 1.00 0.00 C ATOM 162 O GLN A 14 -5.012 1.201 6.098 1.00 0.00 O ATOM 163 CB GLN A 14 -5.204 -0.780 3.875 1.00 0.00 C ATOM 164 CG GLN A 14 -5.751 -0.135 2.613 1.00 0.00 C ATOM 165 CD GLN A 14 -7.207 -0.475 2.367 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.654 -1.587 2.655 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.958 0.482 1.834 1.00 0.00 N ATOM 0 H GLN A 14 -3.688 -1.167 6.199 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.274 0.114 3.563 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.996 -1.831 3.675 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.969 -0.748 4.651 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.642 0.947 2.686 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.157 -0.458 1.758 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.547 1.388 1.611 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.946 0.311 1.648 1.00 0.00 H new ATOM 176 N ARG A 15 -3.764 2.301 4.584 1.00 0.00 N ATOM 177 CA ARG A 15 -4.023 3.614 5.162 1.00 0.00 C ATOM 178 C ARG A 15 -4.145 4.675 4.071 1.00 0.00 C ATOM 179 O ARG A 15 -3.883 4.407 2.898 1.00 0.00 O ATOM 180 CB ARG A 15 -2.906 3.996 6.135 1.00 0.00 C ATOM 181 CG ARG A 15 -2.554 2.893 7.122 1.00 0.00 C ATOM 182 CD ARG A 15 -1.595 3.388 8.191 1.00 0.00 C ATOM 183 NE ARG A 15 -1.049 2.293 8.986 1.00 0.00 N ATOM 184 CZ ARG A 15 -0.133 2.457 9.935 1.00 0.00 C ATOM 185 NH1 ARG A 15 0.335 3.668 10.207 1.00 0.00 N ATOM 186 NH2 ARG A 15 0.316 1.410 10.614 1.00 0.00 N ATOM 0 H ARG A 15 -3.160 2.314 3.762 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.967 3.564 5.704 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.015 4.261 5.566 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.207 4.885 6.689 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.464 2.520 7.592 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.105 2.055 6.588 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.779 3.936 7.720 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.113 4.088 8.846 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.389 1.349 8.803 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.008 4.476 9.687 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.038 3.791 10.936 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.042 0.477 10.408 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.019 1.538 11.342 1.00 0.00 H new ATOM 200 N VAL A 16 -4.547 5.878 4.467 1.00 0.00 N ATOM 201 CA VAL A 16 -4.705 6.979 3.523 1.00 0.00 C ATOM 202 C VAL A 16 -4.052 8.253 4.050 1.00 0.00 C ATOM 203 O VAL A 16 -3.981 8.469 5.260 1.00 0.00 O ATOM 204 CB VAL A 16 -6.190 7.261 3.231 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.333 8.281 2.113 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.917 5.971 2.882 1.00 0.00 C ATOM 0 H VAL A 16 -4.769 6.116 5.434 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.212 6.676 2.599 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.645 7.678 4.129 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.390 8.466 1.922 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.849 9.212 2.406 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.863 7.897 1.208 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.966 6.188 2.678 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.461 5.524 1.999 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.846 5.276 3.718 1.00 0.00 H new ATOM 216 N ASP A 17 -3.578 9.090 3.135 1.00 0.00 N ATOM 217 CA ASP A 17 -2.932 10.343 3.507 1.00 0.00 C ATOM 218 C ASP A 17 -3.943 11.486 3.543 1.00 0.00 C ATOM 219 O ASP A 17 -5.130 11.284 3.289 1.00 0.00 O ATOM 220 CB ASP A 17 -1.806 10.673 2.527 1.00 0.00 C ATOM 221 CG ASP A 17 -0.679 11.448 3.178 1.00 0.00 C ATOM 222 OD1 ASP A 17 -0.437 11.242 4.386 1.00 0.00 O ATOM 223 OD2 ASP A 17 -0.038 12.262 2.481 1.00 0.00 O ATOM 0 H ASP A 17 -3.629 8.924 2.130 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.510 10.223 4.505 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.411 9.748 2.107 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.209 11.253 1.697 1.00 0.00 H new ATOM 228 N GLN A 18 -3.464 12.683 3.862 1.00 0.00 N ATOM 229 CA GLN A 18 -4.326 13.857 3.933 1.00 0.00 C ATOM 230 C GLN A 18 -4.661 14.371 2.537 1.00 0.00 C ATOM 231 O GLN A 18 -5.440 15.313 2.381 1.00 0.00 O ATOM 232 CB GLN A 18 -3.653 14.962 4.749 1.00 0.00 C ATOM 233 CG GLN A 18 -2.347 15.454 4.146 1.00 0.00 C ATOM 234 CD GLN A 18 -1.509 16.243 5.132 1.00 0.00 C ATOM 235 OE1 GLN A 18 -0.718 15.676 5.887 1.00 0.00 O ATOM 236 NE2 GLN A 18 -1.680 17.560 5.132 1.00 0.00 N ATOM 0 H GLN A 18 -2.484 12.866 4.076 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.254 13.566 4.426 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.340 15.803 4.842 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.462 14.593 5.757 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.772 14.600 3.788 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.564 16.078 3.279 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.346 17.988 4.489 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.145 18.144 5.775 1.00 0.00 H new ATOM 245 N HIS A 19 -4.070 13.747 1.524 1.00 0.00 N ATOM 246 CA HIS A 19 -4.306 14.142 0.139 1.00 0.00 C ATOM 247 C HIS A 19 -5.412 13.296 -0.485 1.00 0.00 C ATOM 248 O HIS A 19 -6.068 13.717 -1.438 1.00 0.00 O ATOM 249 CB HIS A 19 -3.021 14.008 -0.678 1.00 0.00 C ATOM 250 CG HIS A 19 -1.899 14.860 -0.173 1.00 0.00 C ATOM 251 ND1 HIS A 19 -1.950 16.237 -0.148 1.00 0.00 N ATOM 252 CD2 HIS A 19 -0.690 14.522 0.332 1.00 0.00 C ATOM 253 CE1 HIS A 19 -0.820 16.710 0.347 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.039 15.689 0.647 1.00 0.00 N ATOM 0 H HIS A 19 -3.424 12.966 1.635 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.623 15.185 0.133 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.705 12.965 -0.674 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.230 14.273 -1.714 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.308 13.520 0.463 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.577 17.753 0.483 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.897 15.756 1.048 1.00 0.00 H new ATOM 262 N GLY A 20 -5.612 12.099 0.057 1.00 0.00 N ATOM 263 CA GLY A 20 -6.637 11.212 -0.462 1.00 0.00 C ATOM 264 C GLY A 20 -6.060 10.071 -1.276 1.00 0.00 C ATOM 265 O GLY A 20 -6.793 9.352 -1.955 1.00 0.00 O ATOM 0 H GLY A 20 -5.083 11.727 0.846 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.215 10.806 0.368 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.327 11.784 -1.082 1.00 0.00 H new ATOM 269 N ARG A 21 -4.744 9.906 -1.211 1.00 0.00 N ATOM 270 CA ARG A 21 -4.068 8.847 -1.951 1.00 0.00 C ATOM 271 C ARG A 21 -3.809 7.639 -1.055 1.00 0.00 C ATOM 272 O ARG A 21 -2.965 7.687 -0.159 1.00 0.00 O ATOM 273 CB ARG A 21 -2.749 9.361 -2.528 1.00 0.00 C ATOM 274 CG ARG A 21 -2.926 10.312 -3.702 1.00 0.00 C ATOM 275 CD ARG A 21 -1.707 10.308 -4.610 1.00 0.00 C ATOM 276 NE ARG A 21 -2.023 10.789 -5.952 1.00 0.00 N ATOM 277 CZ ARG A 21 -2.770 10.112 -6.818 1.00 0.00 C ATOM 278 NH1 ARG A 21 -3.274 8.932 -6.484 1.00 0.00 N ATOM 279 NH2 ARG A 21 -3.013 10.616 -8.021 1.00 0.00 N ATOM 0 H ARG A 21 -4.123 10.492 -0.653 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.718 8.538 -2.770 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.191 9.869 -1.741 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.146 8.511 -2.848 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.808 10.025 -4.274 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.101 11.322 -3.331 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.928 10.934 -4.174 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.305 9.297 -4.673 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.650 11.694 -6.240 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.089 8.541 -5.560 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.847 8.415 -7.151 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.626 11.523 -8.281 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.586 10.096 -8.685 1.00 0.00 H new ATOM 293 N VAL A 22 -4.539 6.557 -1.303 1.00 0.00 N ATOM 294 CA VAL A 22 -4.388 5.337 -0.520 1.00 0.00 C ATOM 295 C VAL A 22 -2.973 4.781 -0.637 1.00 0.00 C ATOM 296 O VAL A 22 -2.392 4.755 -1.721 1.00 0.00 O ATOM 297 CB VAL A 22 -5.390 4.255 -0.967 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.125 2.947 -0.236 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.818 4.724 -0.736 1.00 0.00 C ATOM 0 H VAL A 22 -5.241 6.500 -2.040 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.588 5.601 0.518 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.257 4.080 -2.035 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.842 2.195 -0.565 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.114 2.605 -0.457 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.229 3.103 0.838 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.512 3.948 -1.057 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.967 4.928 0.324 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.000 5.633 -1.309 1.00 0.00 H new ATOM 309 N TYR A 23 -2.423 4.337 0.488 1.00 0.00 N ATOM 310 CA TYR A 23 -1.074 3.782 0.514 1.00 0.00 C ATOM 311 C TYR A 23 -0.965 2.662 1.545 1.00 0.00 C ATOM 312 O TYR A 23 -1.582 2.719 2.607 1.00 0.00 O ATOM 313 CB TYR A 23 -0.057 4.880 0.827 1.00 0.00 C ATOM 314 CG TYR A 23 -0.183 5.442 2.224 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.357 4.771 3.316 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.842 6.643 2.455 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.244 5.280 4.594 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.959 7.160 3.731 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.414 6.475 4.797 1.00 0.00 C ATOM 320 OH TYR A 23 -0.529 6.987 6.069 1.00 0.00 O ATOM 0 H TYR A 23 -2.891 4.351 1.394 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.859 3.366 -0.470 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.948 4.481 0.695 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.176 5.690 0.107 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.874 3.835 3.161 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.270 7.182 1.623 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.669 4.745 5.431 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.474 8.095 3.893 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.019 7.835 6.037 1.00 0.00 H new ATOM 330 N TYR A 24 -0.175 1.646 1.220 1.00 0.00 N ATOM 331 CA TYR A 24 0.016 0.510 2.115 1.00 0.00 C ATOM 332 C TYR A 24 1.292 0.672 2.935 1.00 0.00 C ATOM 333 O TYR A 24 2.237 1.337 2.512 1.00 0.00 O ATOM 334 CB TYR A 24 0.072 -0.793 1.316 1.00 0.00 C ATOM 335 CG TYR A 24 -1.009 -0.906 0.266 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.289 -0.418 0.503 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.753 -1.499 -0.964 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.282 -0.520 -0.452 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.739 -1.603 -1.927 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.001 -1.113 -1.667 1.00 0.00 C ATOM 341 OH TYR A 24 -3.986 -1.215 -2.622 1.00 0.00 O ATOM 0 H TYR A 24 0.344 1.585 0.344 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.832 0.472 2.799 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.046 -0.871 0.833 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.011 -1.635 2.003 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.511 0.049 1.451 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.234 -1.886 -1.171 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.272 -0.138 -0.250 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.522 -2.066 -2.878 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.625 -1.656 -3.419 1.00 0.00 H new ATOM 351 N VAL A 25 1.314 0.057 4.112 1.00 0.00 N ATOM 352 CA VAL A 25 2.474 0.129 4.993 1.00 0.00 C ATOM 353 C VAL A 25 2.886 -1.258 5.474 1.00 0.00 C ATOM 354 O VAL A 25 2.111 -1.956 6.128 1.00 0.00 O ATOM 355 CB VAL A 25 2.195 1.023 6.217 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.478 1.282 6.991 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.549 2.329 5.784 1.00 0.00 C ATOM 0 H VAL A 25 0.541 -0.498 4.479 1.00 0.00 H new ATOM 0 HA VAL A 25 3.286 0.565 4.411 1.00 0.00 H new ATOM 0 HB VAL A 25 1.501 0.503 6.877 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.262 1.915 7.852 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.894 0.334 7.333 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.198 1.783 6.344 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.359 2.949 6.660 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.217 2.857 5.104 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.607 2.119 5.277 1.00 0.00 H new ATOM 367 N ASP A 26 4.111 -1.653 5.145 1.00 0.00 N ATOM 368 CA ASP A 26 4.629 -2.955 5.545 1.00 0.00 C ATOM 369 C ASP A 26 5.299 -2.877 6.914 1.00 0.00 C ATOM 370 O ASP A 26 6.256 -2.129 7.105 1.00 0.00 O ATOM 371 CB ASP A 26 5.623 -3.473 4.505 1.00 0.00 C ATOM 372 CG ASP A 26 5.724 -4.987 4.504 1.00 0.00 C ATOM 373 OD1 ASP A 26 5.369 -5.605 5.529 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.159 -5.552 3.479 1.00 0.00 O ATOM 0 H ASP A 26 4.764 -1.089 4.602 1.00 0.00 H new ATOM 0 HA ASP A 26 3.790 -3.648 5.611 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.320 -3.131 3.515 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.606 -3.046 4.702 1.00 0.00 H new ATOM 379 N HIS A 27 4.786 -3.655 7.862 1.00 0.00 N ATOM 380 CA HIS A 27 5.335 -3.675 9.214 1.00 0.00 C ATOM 381 C HIS A 27 6.577 -4.558 9.284 1.00 0.00 C ATOM 382 O HIS A 27 7.243 -4.632 10.317 1.00 0.00 O ATOM 383 CB HIS A 27 4.285 -4.172 10.205 1.00 0.00 C ATOM 384 CG HIS A 27 3.163 -3.204 10.426 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.317 -2.018 11.113 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.865 -3.251 10.045 1.00 0.00 C ATOM 387 CE1 HIS A 27 2.162 -1.378 11.146 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.264 -2.105 10.506 1.00 0.00 N ATOM 0 H HIS A 27 3.992 -4.279 7.720 1.00 0.00 H new ATOM 0 HA HIS A 27 5.620 -2.657 9.479 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.874 -5.115 9.844 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.768 -4.379 11.160 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.390 -4.042 9.483 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.982 -0.423 11.616 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.284 -1.856 10.375 1.00 0.00 H new ATOM 396 N VAL A 28 6.883 -5.228 8.178 1.00 0.00 N ATOM 397 CA VAL A 28 8.046 -6.108 8.113 1.00 0.00 C ATOM 398 C VAL A 28 9.204 -5.435 7.386 1.00 0.00 C ATOM 399 O VAL A 28 10.348 -5.492 7.837 1.00 0.00 O ATOM 400 CB VAL A 28 7.709 -7.432 7.403 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.894 -8.384 7.457 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.474 -8.069 8.022 1.00 0.00 C ATOM 0 H VAL A 28 6.343 -5.179 7.314 1.00 0.00 H new ATOM 0 HA VAL A 28 8.340 -6.320 9.141 1.00 0.00 H new ATOM 0 HB VAL A 28 7.493 -7.218 6.356 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.637 -9.314 6.950 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.751 -7.926 6.963 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.144 -8.595 8.497 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.250 -9.004 7.508 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.659 -8.270 9.077 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.627 -7.390 7.925 1.00 0.00 H new ATOM 412 N GLU A 29 8.900 -4.797 6.262 1.00 0.00 N ATOM 413 CA GLU A 29 9.917 -4.112 5.472 1.00 0.00 C ATOM 414 C GLU A 29 9.997 -2.636 5.851 1.00 0.00 C ATOM 415 O GLU A 29 11.009 -1.975 5.612 1.00 0.00 O ATOM 416 CB GLU A 29 9.614 -4.251 3.979 1.00 0.00 C ATOM 417 CG GLU A 29 9.998 -5.603 3.403 1.00 0.00 C ATOM 418 CD GLU A 29 11.498 -5.762 3.239 1.00 0.00 C ATOM 419 OE1 GLU A 29 12.021 -5.379 2.171 1.00 0.00 O ATOM 420 OE2 GLU A 29 12.147 -6.270 4.175 1.00 0.00 O ATOM 0 H GLU A 29 7.957 -4.739 5.877 1.00 0.00 H new ATOM 0 HA GLU A 29 10.880 -4.577 5.684 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.549 -4.085 3.816 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.145 -3.470 3.435 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.622 -6.392 4.055 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.515 -5.732 2.435 1.00 0.00 H new ATOM 427 N LYS A 30 8.925 -2.125 6.445 1.00 0.00 N ATOM 428 CA LYS A 30 8.873 -0.727 6.859 1.00 0.00 C ATOM 429 C LYS A 30 8.963 0.201 5.654 1.00 0.00 C ATOM 430 O LYS A 30 9.822 1.081 5.598 1.00 0.00 O ATOM 431 CB LYS A 30 10.009 -0.421 7.838 1.00 0.00 C ATOM 432 CG LYS A 30 10.134 -1.436 8.961 1.00 0.00 C ATOM 433 CD LYS A 30 8.859 -1.515 9.785 1.00 0.00 C ATOM 434 CE LYS A 30 9.138 -2.002 11.199 1.00 0.00 C ATOM 435 NZ LYS A 30 7.895 -2.071 12.017 1.00 0.00 N ATOM 0 H LYS A 30 8.080 -2.657 6.651 1.00 0.00 H new ATOM 0 HA LYS A 30 7.918 -0.557 7.356 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.950 -0.381 7.289 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.850 0.567 8.269 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.360 -2.417 8.543 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.969 -1.165 9.607 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.388 -0.533 9.824 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.152 -2.188 9.300 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.602 -2.988 11.159 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.852 -1.333 11.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.145 -2.173 13.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.344 -1.199 11.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.327 -2.889 11.717 1.00 0.00 H new ATOM 449 N ARG A 31 8.069 0.002 4.689 1.00 0.00 N ATOM 450 CA ARG A 31 8.049 0.820 3.484 1.00 0.00 C ATOM 451 C ARG A 31 6.640 1.334 3.200 1.00 0.00 C ATOM 452 O ARG A 31 5.651 0.677 3.528 1.00 0.00 O ATOM 453 CB ARG A 31 8.563 0.019 2.288 1.00 0.00 C ATOM 454 CG ARG A 31 7.976 -1.380 2.193 1.00 0.00 C ATOM 455 CD ARG A 31 8.334 -2.046 0.874 1.00 0.00 C ATOM 456 NE ARG A 31 7.896 -1.256 -0.274 1.00 0.00 N ATOM 457 CZ ARG A 31 8.219 -1.546 -1.530 1.00 0.00 C ATOM 458 NH1 ARG A 31 8.975 -2.600 -1.798 1.00 0.00 N ATOM 459 NH2 ARG A 31 7.781 -0.780 -2.522 1.00 0.00 N ATOM 0 H ARG A 31 7.349 -0.720 4.720 1.00 0.00 H new ATOM 0 HA ARG A 31 8.704 1.676 3.645 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.333 0.563 1.372 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.649 -0.055 2.351 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.344 -1.987 3.020 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.892 -1.328 2.293 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.413 -2.193 0.823 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.876 -3.034 0.830 1.00 0.00 H new ATOM 0 HE ARG A 31 7.311 -0.438 -0.102 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.311 -3.193 -1.039 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.221 -2.819 -2.763 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.197 0.031 -2.320 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.029 -1.003 -3.486 1.00 0.00 H new ATOM 473 N THR A 32 6.557 2.510 2.587 1.00 0.00 N ATOM 474 CA THR A 32 5.270 3.111 2.259 1.00 0.00 C ATOM 475 C THR A 32 5.114 3.291 0.753 1.00 0.00 C ATOM 476 O THR A 32 6.000 3.825 0.085 1.00 0.00 O ATOM 477 CB THR A 32 5.097 4.477 2.947 1.00 0.00 C ATOM 478 OG1 THR A 32 6.336 5.194 2.935 1.00 0.00 O ATOM 479 CG2 THR A 32 4.622 4.304 4.383 1.00 0.00 C ATOM 0 H THR A 32 7.366 3.065 2.307 1.00 0.00 H new ATOM 0 HA THR A 32 4.502 2.429 2.622 1.00 0.00 H new ATOM 0 HB THR A 32 4.345 5.042 2.396 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.216 6.062 3.373 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.507 5.283 4.849 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.664 3.784 4.389 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.355 3.721 4.941 1.00 0.00 H new ATOM 487 N THR A 33 3.981 2.842 0.222 1.00 0.00 N ATOM 488 CA THR A 33 3.710 2.953 -1.206 1.00 0.00 C ATOM 489 C THR A 33 2.229 3.206 -1.466 1.00 0.00 C ATOM 490 O THR A 33 1.366 2.621 -0.811 1.00 0.00 O ATOM 491 CB THR A 33 4.141 1.681 -1.960 1.00 0.00 C ATOM 492 OG1 THR A 33 3.656 1.722 -3.306 1.00 0.00 O ATOM 493 CG2 THR A 33 3.615 0.435 -1.263 1.00 0.00 C ATOM 0 H THR A 33 3.236 2.398 0.759 1.00 0.00 H new ATOM 0 HA THR A 33 4.291 3.799 -1.573 1.00 0.00 H new ATOM 0 HB THR A 33 5.230 1.641 -1.968 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.883 1.126 -3.393 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.932 -0.451 -1.813 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.010 0.392 -0.248 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.526 0.470 -1.228 1.00 0.00 H new ATOM 501 N TRP A 34 1.943 4.081 -2.423 1.00 0.00 N ATOM 502 CA TRP A 34 0.566 4.411 -2.770 1.00 0.00 C ATOM 503 C TRP A 34 -0.091 3.270 -3.539 1.00 0.00 C ATOM 504 O TRP A 34 -1.315 3.136 -3.542 1.00 0.00 O ATOM 505 CB TRP A 34 0.521 5.694 -3.600 1.00 0.00 C ATOM 506 CG TRP A 34 1.342 6.807 -3.020 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.619 7.148 -3.364 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.942 7.721 -1.994 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.038 8.220 -2.612 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.027 8.590 -1.765 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.226 7.891 -1.246 1.00 0.00 C ATOM 512 CZ2 TRP A 34 1.976 9.611 -0.820 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.275 8.906 -0.310 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.819 9.756 -0.104 1.00 0.00 C ATOM 0 H TRP A 34 2.646 4.575 -2.972 1.00 0.00 H new ATOM 0 HA TRP A 34 0.012 4.566 -1.844 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.875 5.478 -4.608 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.514 6.024 -3.689 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.212 6.649 -4.116 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.953 8.667 -2.675 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.075 7.241 -1.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.820 10.265 -0.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.173 9.047 0.273 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.748 10.541 0.634 1.00 0.00 H new ATOM 525 N ASP A 35 0.729 2.452 -4.190 1.00 0.00 N ATOM 526 CA ASP A 35 0.227 1.322 -4.962 1.00 0.00 C ATOM 527 C ASP A 35 0.705 0.001 -4.366 1.00 0.00 C ATOM 528 O ASP A 35 1.460 -0.015 -3.393 1.00 0.00 O ATOM 529 CB ASP A 35 0.678 1.432 -6.419 1.00 0.00 C ATOM 530 CG ASP A 35 0.133 2.670 -7.102 1.00 0.00 C ATOM 531 OD1 ASP A 35 -1.090 2.721 -7.348 1.00 0.00 O ATOM 532 OD2 ASP A 35 0.928 3.588 -7.392 1.00 0.00 O ATOM 0 H ASP A 35 1.744 2.551 -4.198 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.862 1.343 -4.925 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.767 1.448 -6.459 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.352 0.546 -6.965 1.00 0.00 H new ATOM 537 N ARG A 36 0.262 -1.103 -4.956 1.00 0.00 N ATOM 538 CA ARG A 36 0.643 -2.429 -4.483 1.00 0.00 C ATOM 539 C ARG A 36 2.154 -2.624 -4.574 1.00 0.00 C ATOM 540 O ARG A 36 2.850 -1.938 -5.322 1.00 0.00 O ATOM 541 CB ARG A 36 -0.072 -3.510 -5.295 1.00 0.00 C ATOM 542 CG ARG A 36 -1.492 -3.783 -4.828 1.00 0.00 C ATOM 543 CD ARG A 36 -1.510 -4.586 -3.537 1.00 0.00 C ATOM 544 NE ARG A 36 -1.209 -5.997 -3.767 1.00 0.00 N ATOM 545 CZ ARG A 36 -2.042 -6.837 -4.370 1.00 0.00 C ATOM 546 NH1 ARG A 36 -3.221 -6.410 -4.803 1.00 0.00 N ATOM 547 NH2 ARG A 36 -1.698 -8.107 -4.541 1.00 0.00 N ATOM 0 H ARG A 36 -0.362 -1.106 -5.763 1.00 0.00 H new ATOM 0 HA ARG A 36 0.345 -2.514 -3.438 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.094 -3.210 -6.343 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.504 -4.434 -5.240 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.014 -2.838 -4.677 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.033 -4.326 -5.603 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.783 -4.169 -2.840 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.490 -4.496 -3.067 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.310 -6.357 -3.447 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.489 -5.435 -4.673 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.859 -7.057 -5.266 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.793 -8.439 -4.209 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.339 -8.751 -5.004 1.00 0.00 H new ATOM 561 N PRO A 37 2.674 -3.583 -3.792 1.00 0.00 N ATOM 562 CA PRO A 37 4.107 -3.890 -3.766 1.00 0.00 C ATOM 563 C PRO A 37 4.581 -4.549 -5.057 1.00 0.00 C ATOM 564 O PRO A 37 5.781 -4.611 -5.330 1.00 0.00 O ATOM 565 CB PRO A 37 4.241 -4.862 -2.591 1.00 0.00 C ATOM 566 CG PRO A 37 2.896 -5.494 -2.467 1.00 0.00 C ATOM 567 CD PRO A 37 1.905 -4.439 -2.874 1.00 0.00 C ATOM 0 HA PRO A 37 4.714 -2.991 -3.665 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.013 -5.608 -2.780 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.519 -4.340 -1.675 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.817 -6.372 -3.108 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.714 -5.827 -1.445 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.034 -4.874 -3.365 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.539 -3.878 -2.014 1.00 0.00 H new ATOM 575 N SER A 38 3.634 -5.040 -5.849 1.00 0.00 N ATOM 576 CA SER A 38 3.956 -5.697 -7.111 1.00 0.00 C ATOM 577 C SER A 38 2.713 -5.828 -7.987 1.00 0.00 C ATOM 578 O SER A 38 1.591 -5.873 -7.489 1.00 0.00 O ATOM 579 CB SER A 38 4.559 -7.078 -6.851 1.00 0.00 C ATOM 580 OG SER A 38 4.450 -7.907 -7.996 1.00 0.00 O ATOM 0 H SER A 38 2.637 -4.996 -5.639 1.00 0.00 H new ATOM 0 HA SER A 38 4.687 -5.083 -7.637 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.608 -6.974 -6.572 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.051 -7.547 -6.009 1.00 0.00 H new ATOM 0 HG SER A 38 4.844 -8.783 -7.804 1.00 0.00 H new ATOM 586 N GLY A 39 2.926 -5.890 -9.299 1.00 0.00 N ATOM 587 CA GLY A 39 1.817 -6.015 -10.225 1.00 0.00 C ATOM 588 C GLY A 39 2.038 -5.233 -11.504 1.00 0.00 C ATOM 589 O GLY A 39 2.972 -4.440 -11.619 1.00 0.00 O ATOM 0 H GLY A 39 3.847 -5.856 -9.736 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.667 -7.067 -10.468 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.904 -5.666 -9.743 1.00 0.00 H new ATOM 593 N PRO A 40 1.163 -5.453 -12.497 1.00 0.00 N ATOM 594 CA PRO A 40 1.246 -4.774 -13.791 1.00 0.00 C ATOM 595 C PRO A 40 0.908 -3.290 -13.692 1.00 0.00 C ATOM 596 O PRO A 40 1.211 -2.512 -14.596 1.00 0.00 O ATOM 597 CB PRO A 40 0.205 -5.504 -14.644 1.00 0.00 C ATOM 598 CG PRO A 40 -0.772 -6.052 -13.661 1.00 0.00 C ATOM 599 CD PRO A 40 0.023 -6.383 -12.429 1.00 0.00 C ATOM 0 HA PRO A 40 2.254 -4.808 -14.203 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.278 -4.825 -15.346 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.662 -6.299 -15.233 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.552 -5.324 -13.438 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.267 -6.939 -14.056 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.562 -6.235 -11.522 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.352 -7.422 -12.430 1.00 0.00 H new ATOM 607 N SER A 41 0.277 -2.905 -12.586 1.00 0.00 N ATOM 608 CA SER A 41 -0.105 -1.516 -12.370 1.00 0.00 C ATOM 609 C SER A 41 -0.914 -0.985 -13.549 1.00 0.00 C ATOM 610 O SER A 41 -0.883 0.209 -13.850 1.00 0.00 O ATOM 611 CB SER A 41 1.137 -0.649 -12.158 1.00 0.00 C ATOM 612 OG SER A 41 1.663 -0.201 -13.394 1.00 0.00 O ATOM 0 H SER A 41 0.020 -3.536 -11.827 1.00 0.00 H new ATOM 0 HA SER A 41 -0.727 -1.472 -11.476 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.884 0.209 -11.535 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.895 -1.220 -11.622 1.00 0.00 H new ATOM 0 HG SER A 41 1.712 -0.953 -14.021 1.00 0.00 H new ATOM 618 N SER A 42 -1.640 -1.880 -14.212 1.00 0.00 N ATOM 619 CA SER A 42 -2.455 -1.504 -15.361 1.00 0.00 C ATOM 620 C SER A 42 -3.938 -1.539 -15.010 1.00 0.00 C ATOM 621 O SER A 42 -4.700 -0.649 -15.388 1.00 0.00 O ATOM 622 CB SER A 42 -2.176 -2.439 -16.538 1.00 0.00 C ATOM 623 OG SER A 42 -2.647 -1.884 -17.754 1.00 0.00 O ATOM 0 H SER A 42 -1.680 -2.871 -13.973 1.00 0.00 H new ATOM 0 HA SER A 42 -2.191 -0.485 -15.645 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.105 -2.627 -16.611 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.657 -3.401 -16.364 1.00 0.00 H new ATOM 0 HG SER A 42 -2.455 -2.501 -18.491 1.00 0.00 H new ATOM 629 N GLY A 43 -4.343 -2.575 -14.282 1.00 0.00 N ATOM 630 CA GLY A 43 -5.734 -2.709 -13.890 1.00 0.00 C ATOM 631 C GLY A 43 -6.243 -1.498 -13.133 1.00 0.00 C ATOM 632 O GLY A 43 -5.594 -1.073 -12.178 1.00 0.00 O ATOM 0 H GLY A 43 -3.732 -3.324 -13.956 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -6.346 -2.861 -14.779 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -5.849 -3.597 -13.268 1.00 0.00 H new TER 636 GLY A 43