USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=12 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -52:sc= 0.16 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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=-0.32) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.06) 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+ -157:sc= -0.0902 (180deg=-0.616) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -101:sc= 0.617 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 71:sc= 0.18 USER MOD Single : A 42 SER OG : rot 42:sc= 0.00564 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.777 -15.995 -11.195 1.00 0.00 N ATOM 2 CA GLY A 1 -11.373 -16.338 -11.335 1.00 0.00 C ATOM 3 C GLY A 1 -10.461 -15.325 -10.673 1.00 0.00 C ATOM 4 O GLY A 1 -9.634 -14.699 -11.335 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.359 -16.718 -11.664 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.025 -15.952 -10.186 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.954 -15.069 -11.635 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.197 -17.321 -10.898 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.123 -16.410 -12.394 1.00 0.00 H new ATOM 8 N SER A 2 -10.611 -15.163 -9.362 1.00 0.00 N ATOM 9 CA SER A 2 -9.797 -14.215 -8.610 1.00 0.00 C ATOM 10 C SER A 2 -10.007 -12.793 -9.122 1.00 0.00 C ATOM 11 O SER A 2 -9.092 -11.971 -9.096 1.00 0.00 O ATOM 12 CB SER A 2 -8.317 -14.591 -8.709 1.00 0.00 C ATOM 13 OG SER A 2 -7.560 -13.948 -7.699 1.00 0.00 O ATOM 0 H SER A 2 -11.289 -15.676 -8.799 1.00 0.00 H new ATOM 0 HA SER A 2 -10.106 -14.256 -7.566 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.206 -15.672 -8.619 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.932 -14.312 -9.690 1.00 0.00 H new ATOM 0 HG SER A 2 -7.739 -12.985 -7.720 1.00 0.00 H new ATOM 19 N SER A 3 -11.221 -12.512 -9.588 1.00 0.00 N ATOM 20 CA SER A 3 -11.552 -11.192 -10.109 1.00 0.00 C ATOM 21 C SER A 3 -11.809 -10.208 -8.972 1.00 0.00 C ATOM 22 O SER A 3 -12.264 -10.592 -7.896 1.00 0.00 O ATOM 23 CB SER A 3 -12.780 -11.272 -11.018 1.00 0.00 C ATOM 24 OG SER A 3 -12.413 -11.620 -12.342 1.00 0.00 O ATOM 0 H SER A 3 -11.990 -13.181 -9.615 1.00 0.00 H new ATOM 0 HA SER A 3 -10.702 -10.834 -10.690 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.479 -12.010 -10.625 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.297 -10.313 -11.021 1.00 0.00 H new ATOM 0 HG SER A 3 -13.216 -11.666 -12.902 1.00 0.00 H new ATOM 30 N GLY A 4 -11.515 -8.935 -9.221 1.00 0.00 N ATOM 31 CA GLY A 4 -11.721 -7.915 -8.210 1.00 0.00 C ATOM 32 C GLY A 4 -10.461 -7.615 -7.422 1.00 0.00 C ATOM 33 O GLY A 4 -9.367 -7.565 -7.985 1.00 0.00 O ATOM 0 H GLY A 4 -11.138 -8.593 -10.105 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.073 -7.001 -8.688 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.505 -8.240 -7.526 1.00 0.00 H new ATOM 37 N SER A 5 -10.613 -7.415 -6.118 1.00 0.00 N ATOM 38 CA SER A 5 -9.479 -7.114 -5.253 1.00 0.00 C ATOM 39 C SER A 5 -9.557 -7.914 -3.956 1.00 0.00 C ATOM 40 O SER A 5 -10.574 -7.898 -3.264 1.00 0.00 O ATOM 41 CB SER A 5 -9.434 -5.617 -4.939 1.00 0.00 C ATOM 42 OG SER A 5 -9.587 -4.844 -6.117 1.00 0.00 O ATOM 0 H SER A 5 -11.511 -7.456 -5.636 1.00 0.00 H new ATOM 0 HA SER A 5 -8.567 -7.396 -5.780 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.224 -5.367 -4.231 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.487 -5.371 -4.459 1.00 0.00 H new ATOM 0 HG SER A 5 -9.556 -3.891 -5.889 1.00 0.00 H new ATOM 48 N SER A 6 -8.474 -8.615 -3.636 1.00 0.00 N ATOM 49 CA SER A 6 -8.420 -9.425 -2.424 1.00 0.00 C ATOM 50 C SER A 6 -7.759 -8.656 -1.285 1.00 0.00 C ATOM 51 O SER A 6 -7.003 -9.221 -0.496 1.00 0.00 O ATOM 52 CB SER A 6 -7.656 -10.725 -2.689 1.00 0.00 C ATOM 53 OG SER A 6 -8.352 -11.549 -3.606 1.00 0.00 O ATOM 0 H SER A 6 -7.623 -8.639 -4.198 1.00 0.00 H new ATOM 0 HA SER A 6 -9.442 -9.665 -2.131 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.666 -10.495 -3.082 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.510 -11.262 -1.752 1.00 0.00 H new ATOM 0 HG SER A 6 -7.842 -12.372 -3.759 1.00 0.00 H new ATOM 59 N GLY A 7 -8.051 -7.362 -1.205 1.00 0.00 N ATOM 60 CA GLY A 7 -7.477 -6.533 -0.160 1.00 0.00 C ATOM 61 C GLY A 7 -5.967 -6.442 -0.256 1.00 0.00 C ATOM 62 O GLY A 7 -5.431 -5.840 -1.187 1.00 0.00 O ATOM 0 H GLY A 7 -8.675 -6.872 -1.846 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.903 -5.531 -0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.752 -6.939 0.814 1.00 0.00 H new ATOM 66 N LEU A 8 -5.278 -7.041 0.708 1.00 0.00 N ATOM 67 CA LEU A 8 -3.819 -7.024 0.731 1.00 0.00 C ATOM 68 C LEU A 8 -3.268 -8.303 1.354 1.00 0.00 C ATOM 69 O LEU A 8 -3.947 -8.996 2.111 1.00 0.00 O ATOM 70 CB LEU A 8 -3.316 -5.807 1.507 1.00 0.00 C ATOM 71 CG LEU A 8 -3.361 -4.471 0.766 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.024 -3.325 1.707 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.405 -4.487 -0.420 1.00 0.00 C ATOM 0 H LEU A 8 -5.706 -7.545 1.485 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.465 -6.963 -0.298 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.906 -5.714 2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.287 -5.996 1.812 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.373 -4.320 0.391 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.061 -2.383 1.161 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.746 -3.300 2.523 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.023 -3.470 2.113 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.450 -3.528 -0.936 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.389 -4.661 -0.066 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.691 -5.283 -1.107 1.00 0.00 H new ATOM 85 N PRO A 9 -2.005 -8.623 1.031 1.00 0.00 N ATOM 86 CA PRO A 9 -1.336 -9.819 1.550 1.00 0.00 C ATOM 87 C PRO A 9 -1.030 -9.710 3.041 1.00 0.00 C ATOM 88 O PRO A 9 -1.135 -8.643 3.644 1.00 0.00 O ATOM 89 CB PRO A 9 -0.037 -9.876 0.742 1.00 0.00 C ATOM 90 CG PRO A 9 0.217 -8.466 0.332 1.00 0.00 C ATOM 91 CD PRO A 9 -1.136 -7.843 0.134 1.00 0.00 C ATOM 0 HA PRO A 9 -1.957 -10.710 1.450 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.785 -10.268 1.341 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.139 -10.528 -0.125 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.784 -7.934 1.096 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.803 -8.426 -0.586 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.134 -6.785 0.397 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.463 -7.913 -0.903 1.00 0.00 H new ATOM 99 N PRO A 10 -0.644 -10.842 3.650 1.00 0.00 N ATOM 100 CA PRO A 10 -0.315 -10.899 5.077 1.00 0.00 C ATOM 101 C PRO A 10 0.981 -10.164 5.404 1.00 0.00 C ATOM 102 O PRO A 10 2.066 -10.601 5.022 1.00 0.00 O ATOM 103 CB PRO A 10 -0.162 -12.399 5.345 1.00 0.00 C ATOM 104 CG PRO A 10 0.207 -12.984 4.026 1.00 0.00 C ATOM 105 CD PRO A 10 -0.497 -12.150 2.991 1.00 0.00 C ATOM 0 HA PRO A 10 -1.076 -10.417 5.691 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.608 -12.591 6.092 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.089 -12.830 5.724 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.287 -12.961 3.877 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.101 -14.027 3.962 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.085 -12.074 2.072 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.464 -12.575 2.722 1.00 0.00 H new ATOM 113 N GLY A 11 0.859 -9.046 6.113 1.00 0.00 N ATOM 114 CA GLY A 11 2.029 -8.269 6.478 1.00 0.00 C ATOM 115 C GLY A 11 1.944 -6.834 6.000 1.00 0.00 C ATOM 116 O GLY A 11 2.719 -5.981 6.434 1.00 0.00 O ATOM 0 H GLY A 11 -0.028 -8.665 6.441 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.146 -8.281 7.562 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.918 -8.737 6.056 1.00 0.00 H new ATOM 120 N TRP A 12 1.006 -6.566 5.100 1.00 0.00 N ATOM 121 CA TRP A 12 0.824 -5.224 4.560 1.00 0.00 C ATOM 122 C TRP A 12 -0.412 -4.559 5.155 1.00 0.00 C ATOM 123 O TRP A 12 -1.434 -5.209 5.370 1.00 0.00 O ATOM 124 CB TRP A 12 0.705 -5.277 3.035 1.00 0.00 C ATOM 125 CG TRP A 12 2.027 -5.196 2.334 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.761 -6.239 1.845 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.772 -4.007 2.043 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.918 -5.771 1.270 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.947 -4.406 1.376 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.558 -2.647 2.280 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.904 -3.490 0.946 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.509 -1.740 1.851 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.670 -2.165 1.191 1.00 0.00 C ATOM 0 H TRP A 12 0.359 -7.261 4.728 1.00 0.00 H new ATOM 0 HA TRP A 12 1.698 -4.630 4.830 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.206 -6.203 2.748 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.072 -4.456 2.698 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.474 -7.279 1.902 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.639 -6.347 0.835 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.667 -2.311 2.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.799 -3.815 0.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.355 -0.686 2.027 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.394 -1.431 0.869 1.00 0.00 H new ATOM 144 N GLU A 13 -0.311 -3.260 5.420 1.00 0.00 N ATOM 145 CA GLU A 13 -1.424 -2.509 5.990 1.00 0.00 C ATOM 146 C GLU A 13 -2.035 -1.570 4.955 1.00 0.00 C ATOM 147 O GLU A 13 -1.470 -1.363 3.882 1.00 0.00 O ATOM 148 CB GLU A 13 -0.954 -1.709 7.208 1.00 0.00 C ATOM 149 CG GLU A 13 -2.029 -1.524 8.265 1.00 0.00 C ATOM 150 CD GLU A 13 -2.663 -2.836 8.689 1.00 0.00 C ATOM 151 OE1 GLU A 13 -2.123 -3.484 9.610 1.00 0.00 O ATOM 152 OE2 GLU A 13 -3.697 -3.212 8.100 1.00 0.00 O ATOM 0 H GLU A 13 0.529 -2.707 5.249 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.188 -3.221 6.303 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.099 -2.214 7.656 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.608 -0.729 6.878 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.595 -1.036 9.138 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.802 -0.859 7.879 1.00 0.00 H new ATOM 159 N GLN A 14 -3.190 -1.003 5.287 1.00 0.00 N ATOM 160 CA GLN A 14 -3.878 -0.087 4.386 1.00 0.00 C ATOM 161 C GLN A 14 -4.228 1.216 5.097 1.00 0.00 C ATOM 162 O GLN A 14 -4.933 1.213 6.107 1.00 0.00 O ATOM 163 CB GLN A 14 -5.149 -0.738 3.836 1.00 0.00 C ATOM 164 CG GLN A 14 -5.684 -0.064 2.583 1.00 0.00 C ATOM 165 CD GLN A 14 -7.103 -0.482 2.256 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.533 -1.584 2.601 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.841 0.394 1.585 1.00 0.00 N ATOM 0 H GLN A 14 -3.669 -1.162 6.173 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.207 0.141 3.558 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.945 -1.786 3.616 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.920 -0.719 4.606 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.649 1.018 2.714 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.035 -0.304 1.741 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.446 1.296 1.319 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.803 0.165 1.336 1.00 0.00 H new ATOM 176 N ARG A 15 -3.730 2.327 4.565 1.00 0.00 N ATOM 177 CA ARG A 15 -3.989 3.636 5.150 1.00 0.00 C ATOM 178 C ARG A 15 -4.122 4.701 4.064 1.00 0.00 C ATOM 179 O ARG A 15 -3.863 4.439 2.890 1.00 0.00 O ATOM 180 CB ARG A 15 -2.866 4.017 6.117 1.00 0.00 C ATOM 181 CG ARG A 15 -2.558 2.941 7.146 1.00 0.00 C ATOM 182 CD ARG A 15 -1.601 3.449 8.213 1.00 0.00 C ATOM 183 NE ARG A 15 -1.167 2.384 9.111 1.00 0.00 N ATOM 184 CZ ARG A 15 -0.123 2.488 9.927 1.00 0.00 C ATOM 185 NH1 ARG A 15 0.588 3.606 9.957 1.00 0.00 N ATOM 186 NH2 ARG A 15 0.210 1.473 10.714 1.00 0.00 N ATOM 0 H ARG A 15 -3.145 2.346 3.730 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.929 3.581 5.698 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.963 4.231 5.546 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.140 4.936 6.635 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.484 2.608 7.615 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.123 2.074 6.649 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.730 3.897 7.735 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.087 4.235 8.791 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.694 1.511 9.113 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.334 4.388 9.353 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.389 3.684 10.584 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.335 0.611 10.693 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.011 1.554 11.340 1.00 0.00 H new ATOM 200 N VAL A 16 -4.528 5.902 4.466 1.00 0.00 N ATOM 201 CA VAL A 16 -4.695 7.005 3.528 1.00 0.00 C ATOM 202 C VAL A 16 -4.040 8.277 4.053 1.00 0.00 C ATOM 203 O VAL A 16 -3.952 8.488 5.264 1.00 0.00 O ATOM 204 CB VAL A 16 -6.183 7.285 3.249 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.335 8.313 2.138 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.910 5.996 2.898 1.00 0.00 C ATOM 0 H VAL A 16 -4.747 6.135 5.435 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.209 6.706 2.599 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.633 7.695 4.153 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.394 8.498 1.955 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.850 9.243 2.434 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.870 7.936 1.227 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.961 6.212 2.704 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.460 5.555 2.009 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.831 5.296 3.730 1.00 0.00 H new ATOM 216 N ASP A 17 -3.581 9.122 3.137 1.00 0.00 N ATOM 217 CA ASP A 17 -2.936 10.375 3.508 1.00 0.00 C ATOM 218 C ASP A 17 -3.945 11.518 3.543 1.00 0.00 C ATOM 219 O ASP A 17 -5.132 11.317 3.286 1.00 0.00 O ATOM 220 CB ASP A 17 -1.809 10.703 2.526 1.00 0.00 C ATOM 221 CG ASP A 17 -0.681 11.480 3.178 1.00 0.00 C ATOM 222 OD1 ASP A 17 -0.104 10.975 4.162 1.00 0.00 O ATOM 223 OD2 ASP A 17 -0.377 12.594 2.701 1.00 0.00 O ATOM 0 H ASP A 17 -3.644 8.962 2.132 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.515 10.256 4.507 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.414 9.777 2.108 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.212 11.282 1.695 1.00 0.00 H new ATOM 228 N GLN A 18 -3.464 12.715 3.863 1.00 0.00 N ATOM 229 CA GLN A 18 -4.327 13.890 3.933 1.00 0.00 C ATOM 230 C GLN A 18 -4.670 14.398 2.536 1.00 0.00 C ATOM 231 O GLN A 18 -5.454 15.334 2.381 1.00 0.00 O ATOM 232 CB GLN A 18 -3.651 14.998 4.741 1.00 0.00 C ATOM 233 CG GLN A 18 -2.445 15.610 4.043 1.00 0.00 C ATOM 234 CD GLN A 18 -1.590 16.442 4.978 1.00 0.00 C ATOM 235 OE1 GLN A 18 -1.987 16.734 6.106 1.00 0.00 O ATOM 236 NE2 GLN A 18 -0.408 16.830 4.512 1.00 0.00 N ATOM 0 H GLN A 18 -2.484 12.897 4.078 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.252 13.601 4.431 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.379 15.783 4.946 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.337 14.595 5.704 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.837 14.815 3.612 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.786 16.234 3.217 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.119 16.565 3.570 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.211 17.393 5.096 1.00 0.00 H new ATOM 245 N HIS A 19 -4.077 13.774 1.524 1.00 0.00 N ATOM 246 CA HIS A 19 -4.319 14.164 0.138 1.00 0.00 C ATOM 247 C HIS A 19 -5.427 13.316 -0.478 1.00 0.00 C ATOM 248 O HIS A 19 -6.062 13.718 -1.451 1.00 0.00 O ATOM 249 CB HIS A 19 -3.037 14.026 -0.683 1.00 0.00 C ATOM 250 CG HIS A 19 -2.015 15.081 -0.382 1.00 0.00 C ATOM 251 ND1 HIS A 19 -2.262 16.429 -0.528 1.00 0.00 N ATOM 252 CD2 HIS A 19 -0.742 14.976 0.061 1.00 0.00 C ATOM 253 CE1 HIS A 19 -1.181 17.111 -0.188 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.245 16.252 0.172 1.00 0.00 N ATOM 0 H HIS A 19 -3.426 12.997 1.636 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.636 15.207 0.128 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.600 13.045 -0.497 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.288 14.067 -1.743 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.215 14.061 0.286 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.081 18.186 -0.202 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.695 16.496 0.482 1.00 0.00 H new ATOM 262 N GLY A 20 -5.652 12.137 0.095 1.00 0.00 N ATOM 263 CA GLY A 20 -6.683 11.251 -0.413 1.00 0.00 C ATOM 264 C GLY A 20 -6.111 10.096 -1.214 1.00 0.00 C ATOM 265 O GLY A 20 -6.852 9.353 -1.857 1.00 0.00 O ATOM 0 H GLY A 20 -5.139 11.780 0.901 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.264 10.858 0.421 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.370 11.819 -1.040 1.00 0.00 H new ATOM 269 N ARG A 21 -4.792 9.948 -1.176 1.00 0.00 N ATOM 270 CA ARG A 21 -4.122 8.879 -1.906 1.00 0.00 C ATOM 271 C ARG A 21 -3.889 7.670 -1.006 1.00 0.00 C ATOM 272 O ARG A 21 -3.178 7.755 -0.006 1.00 0.00 O ATOM 273 CB ARG A 21 -2.789 9.375 -2.469 1.00 0.00 C ATOM 274 CG ARG A 21 -2.939 10.319 -3.651 1.00 0.00 C ATOM 275 CD ARG A 21 -1.774 10.187 -4.620 1.00 0.00 C ATOM 276 NE ARG A 21 -2.037 9.196 -5.660 1.00 0.00 N ATOM 277 CZ ARG A 21 -1.090 8.671 -6.430 1.00 0.00 C ATOM 278 NH1 ARG A 21 0.175 9.040 -6.278 1.00 0.00 N ATOM 279 NH2 ARG A 21 -1.407 7.774 -7.356 1.00 0.00 N ATOM 0 H ARG A 21 -4.165 10.555 -0.647 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.767 8.577 -2.731 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.237 9.882 -1.678 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.192 8.516 -2.775 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.873 10.107 -4.172 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.001 11.346 -3.292 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.576 11.154 -5.082 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.875 9.906 -4.071 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.000 8.890 -5.803 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.423 9.729 -5.568 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.899 8.635 -6.871 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.378 7.487 -7.477 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.679 7.372 -7.947 1.00 0.00 H new ATOM 293 N VAL A 22 -4.494 6.543 -1.372 1.00 0.00 N ATOM 294 CA VAL A 22 -4.352 5.315 -0.598 1.00 0.00 C ATOM 295 C VAL A 22 -2.932 4.766 -0.694 1.00 0.00 C ATOM 296 O VAL A 22 -2.339 4.736 -1.771 1.00 0.00 O ATOM 297 CB VAL A 22 -5.340 4.234 -1.073 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.080 2.919 -0.357 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.775 4.693 -0.855 1.00 0.00 C ATOM 0 H VAL A 22 -5.086 6.456 -2.198 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.572 5.568 0.439 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.190 4.074 -2.141 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.789 2.168 -0.707 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.064 2.585 -0.567 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.201 3.059 0.717 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.461 3.917 -1.196 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.939 4.882 0.206 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.954 5.609 -1.419 1.00 0.00 H new ATOM 309 N TYR A 23 -2.394 4.332 0.441 1.00 0.00 N ATOM 310 CA TYR A 23 -1.043 3.785 0.485 1.00 0.00 C ATOM 311 C TYR A 23 -0.946 2.657 1.507 1.00 0.00 C ATOM 312 O TYR A 23 -1.568 2.708 2.568 1.00 0.00 O ATOM 313 CB TYR A 23 -0.036 4.886 0.827 1.00 0.00 C ATOM 314 CG TYR A 23 -0.183 5.425 2.232 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.366 4.755 3.317 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.872 6.608 2.473 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.233 5.244 4.602 1.00 0.00 C ATOM 318 CE2 TYR A 23 -1.009 7.107 3.754 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.455 6.421 4.815 1.00 0.00 C ATOM 320 OH TYR A 23 -0.587 6.913 6.094 1.00 0.00 O ATOM 0 H TYR A 23 -2.872 4.348 1.342 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.809 3.380 -0.500 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.974 4.495 0.700 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.152 5.706 0.118 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.907 3.835 3.153 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.308 7.146 1.644 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.665 4.709 5.435 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.546 8.028 3.924 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.097 7.749 6.072 1.00 0.00 H new ATOM 330 N TYR A 24 -0.160 1.636 1.179 1.00 0.00 N ATOM 331 CA TYR A 24 0.018 0.493 2.066 1.00 0.00 C ATOM 332 C TYR A 24 1.294 0.636 2.890 1.00 0.00 C ATOM 333 O TYR A 24 2.251 1.283 2.465 1.00 0.00 O ATOM 334 CB TYR A 24 0.063 -0.804 1.257 1.00 0.00 C ATOM 335 CG TYR A 24 -1.061 -0.931 0.252 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.321 -0.411 0.521 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.863 -1.571 -0.964 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.351 -0.524 -0.392 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.886 -1.688 -1.885 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.128 -1.163 -1.595 1.00 0.00 C ATOM 341 OH TYR A 24 -4.151 -1.278 -2.508 1.00 0.00 O ATOM 0 H TYR A 24 0.363 1.577 0.305 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.831 0.459 2.748 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.017 -0.862 0.732 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.024 -1.651 1.942 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.498 0.091 1.461 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.108 -1.985 -1.194 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.325 -0.115 -0.166 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.714 -2.188 -2.827 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.829 -1.753 -3.302 1.00 0.00 H new ATOM 351 N VAL A 25 1.300 0.026 4.070 1.00 0.00 N ATOM 352 CA VAL A 25 2.458 0.082 4.954 1.00 0.00 C ATOM 353 C VAL A 25 2.856 -1.311 5.428 1.00 0.00 C ATOM 354 O VAL A 25 2.069 -2.008 6.070 1.00 0.00 O ATOM 355 CB VAL A 25 2.183 0.971 6.182 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.465 1.212 6.964 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.553 2.288 5.755 1.00 0.00 C ATOM 0 H VAL A 25 0.516 -0.513 4.437 1.00 0.00 H new ATOM 0 HA VAL A 25 3.276 0.513 4.377 1.00 0.00 H new ATOM 0 HB VAL A 25 1.480 0.453 6.834 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.251 1.842 7.828 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.870 0.258 7.302 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.194 1.709 6.324 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.365 2.904 6.635 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.230 2.814 5.082 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.611 2.092 5.242 1.00 0.00 H new ATOM 367 N ASP A 26 4.082 -1.711 5.109 1.00 0.00 N ATOM 368 CA ASP A 26 4.586 -3.020 5.503 1.00 0.00 C ATOM 369 C ASP A 26 5.241 -2.960 6.880 1.00 0.00 C ATOM 370 O ASP A 26 6.214 -2.232 7.084 1.00 0.00 O ATOM 371 CB ASP A 26 5.589 -3.536 4.470 1.00 0.00 C ATOM 372 CG ASP A 26 5.632 -5.051 4.412 1.00 0.00 C ATOM 373 OD1 ASP A 26 4.552 -5.676 4.457 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.744 -5.610 4.319 1.00 0.00 O ATOM 0 H ASP A 26 4.745 -1.146 4.578 1.00 0.00 H new ATOM 0 HA ASP A 26 3.741 -3.707 5.553 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.327 -3.145 3.487 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.582 -3.156 4.710 1.00 0.00 H new ATOM 379 N HIS A 27 4.700 -3.725 7.821 1.00 0.00 N ATOM 380 CA HIS A 27 5.233 -3.758 9.180 1.00 0.00 C ATOM 381 C HIS A 27 6.485 -4.626 9.252 1.00 0.00 C ATOM 382 O HIS A 27 7.123 -4.726 10.299 1.00 0.00 O ATOM 383 CB HIS A 27 4.175 -4.283 10.151 1.00 0.00 C ATOM 384 CG HIS A 27 3.029 -3.341 10.357 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.146 -2.149 11.039 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.736 -3.421 9.961 1.00 0.00 C ATOM 387 CE1 HIS A 27 1.975 -1.537 11.057 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.103 -2.289 10.409 1.00 0.00 N ATOM 0 H HIS A 27 3.893 -4.331 7.669 1.00 0.00 H new ATOM 0 HA HIS A 27 5.503 -2.741 9.464 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.791 -5.233 9.778 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.646 -4.485 11.113 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.287 -4.226 9.398 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.766 -0.585 11.522 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.119 -2.064 10.265 1.00 0.00 H new ATOM 396 N VAL A 28 6.830 -5.253 8.132 1.00 0.00 N ATOM 397 CA VAL A 28 8.005 -6.113 8.068 1.00 0.00 C ATOM 398 C VAL A 28 9.169 -5.402 7.388 1.00 0.00 C ATOM 399 O VAL A 28 10.284 -5.377 7.909 1.00 0.00 O ATOM 400 CB VAL A 28 7.704 -7.421 7.315 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.880 -8.379 7.416 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.433 -8.064 7.849 1.00 0.00 C ATOM 0 H VAL A 28 6.312 -5.181 7.256 1.00 0.00 H new ATOM 0 HA VAL A 28 8.279 -6.351 9.096 1.00 0.00 H new ATOM 0 HB VAL A 28 7.549 -7.185 6.262 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.648 -9.298 6.877 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.765 -7.916 6.979 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.071 -8.611 8.464 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.236 -8.988 7.305 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.555 -8.287 8.909 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.595 -7.379 7.716 1.00 0.00 H new ATOM 412 N GLU A 29 8.903 -4.824 6.220 1.00 0.00 N ATOM 413 CA GLU A 29 9.929 -4.113 5.467 1.00 0.00 C ATOM 414 C GLU A 29 9.976 -2.642 5.868 1.00 0.00 C ATOM 415 O GLU A 29 10.983 -1.964 5.665 1.00 0.00 O ATOM 416 CB GLU A 29 9.670 -4.238 3.965 1.00 0.00 C ATOM 417 CG GLU A 29 10.319 -5.457 3.334 1.00 0.00 C ATOM 418 CD GLU A 29 10.336 -5.389 1.819 1.00 0.00 C ATOM 419 OE1 GLU A 29 9.405 -4.791 1.241 1.00 0.00 O ATOM 420 OE2 GLU A 29 11.282 -5.933 1.210 1.00 0.00 O ATOM 0 H GLU A 29 7.985 -4.835 5.775 1.00 0.00 H new ATOM 0 HA GLU A 29 10.893 -4.565 5.699 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.594 -4.280 3.793 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.038 -3.342 3.466 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.341 -5.551 3.701 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.783 -6.353 3.648 1.00 0.00 H new ATOM 427 N LYS A 30 8.879 -2.155 6.437 1.00 0.00 N ATOM 428 CA LYS A 30 8.792 -0.765 6.867 1.00 0.00 C ATOM 429 C LYS A 30 8.895 0.181 5.674 1.00 0.00 C ATOM 430 O LYS A 30 9.744 1.072 5.649 1.00 0.00 O ATOM 431 CB LYS A 30 9.899 -0.451 7.877 1.00 0.00 C ATOM 432 CG LYS A 30 10.019 -1.481 8.985 1.00 0.00 C ATOM 433 CD LYS A 30 8.804 -1.464 9.898 1.00 0.00 C ATOM 434 CE LYS A 30 8.808 -0.246 10.808 1.00 0.00 C ATOM 435 NZ LYS A 30 10.023 -0.200 11.668 1.00 0.00 N ATOM 0 H LYS A 30 8.037 -2.703 6.611 1.00 0.00 H new ATOM 0 HA LYS A 30 7.822 -0.618 7.343 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.851 -0.383 7.351 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.709 0.527 8.320 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.134 -2.473 8.549 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.917 -1.284 9.570 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.895 -1.467 9.296 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.789 -2.371 10.502 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.757 0.659 10.203 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.918 -0.260 11.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.830 0.378 12.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.278 -1.165 11.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.811 0.220 11.134 1.00 0.00 H new ATOM 449 N ARG A 31 8.025 -0.019 4.691 1.00 0.00 N ATOM 450 CA ARG A 31 8.019 0.816 3.495 1.00 0.00 C ATOM 451 C ARG A 31 6.616 1.343 3.206 1.00 0.00 C ATOM 452 O ARG A 31 5.620 0.689 3.520 1.00 0.00 O ATOM 453 CB ARG A 31 8.537 0.027 2.292 1.00 0.00 C ATOM 454 CG ARG A 31 7.952 -1.372 2.183 1.00 0.00 C ATOM 455 CD ARG A 31 8.317 -2.027 0.861 1.00 0.00 C ATOM 456 NE ARG A 31 7.906 -1.216 -0.282 1.00 0.00 N ATOM 457 CZ ARG A 31 8.394 -1.373 -1.508 1.00 0.00 C ATOM 458 NH1 ARG A 31 9.306 -2.305 -1.748 1.00 0.00 N ATOM 459 NH2 ARG A 31 7.971 -0.598 -2.498 1.00 0.00 N ATOM 0 H ARG A 31 7.315 -0.751 4.698 1.00 0.00 H new ATOM 0 HA ARG A 31 8.678 1.666 3.674 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.308 0.579 1.380 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.623 -0.046 2.357 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.317 -1.985 3.007 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.867 -1.322 2.278 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.394 -2.190 0.822 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.844 -3.007 0.799 1.00 0.00 H new ATOM 0 HE ARG A 31 7.206 -0.489 -0.131 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.635 -2.904 -0.991 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.679 -2.423 -2.690 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.270 0.121 -2.319 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.347 -0.721 -3.438 1.00 0.00 H new ATOM 473 N THR A 32 6.544 2.526 2.606 1.00 0.00 N ATOM 474 CA THR A 32 5.265 3.139 2.277 1.00 0.00 C ATOM 475 C THR A 32 5.119 3.334 0.771 1.00 0.00 C ATOM 476 O THR A 32 6.007 3.879 0.116 1.00 0.00 O ATOM 477 CB THR A 32 5.097 4.502 2.976 1.00 0.00 C ATOM 478 OG1 THR A 32 6.341 5.212 2.970 1.00 0.00 O ATOM 479 CG2 THR A 32 4.619 4.319 4.409 1.00 0.00 C ATOM 0 H THR A 32 7.358 3.079 2.338 1.00 0.00 H new ATOM 0 HA THR A 32 4.490 2.459 2.631 1.00 0.00 H new ATOM 0 HB THR A 32 4.349 5.076 2.430 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.226 6.078 3.414 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.507 5.294 4.883 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.659 3.804 4.409 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.348 3.728 4.963 1.00 0.00 H new ATOM 487 N THR A 33 3.992 2.883 0.228 1.00 0.00 N ATOM 488 CA THR A 33 3.731 3.007 -1.202 1.00 0.00 C ATOM 489 C THR A 33 2.250 3.255 -1.470 1.00 0.00 C ATOM 490 O THR A 33 1.386 2.668 -0.820 1.00 0.00 O ATOM 491 CB THR A 33 4.175 1.745 -1.964 1.00 0.00 C ATOM 492 OG1 THR A 33 3.717 1.805 -3.320 1.00 0.00 O ATOM 493 CG2 THR A 33 3.634 0.490 -1.297 1.00 0.00 C ATOM 0 H THR A 33 3.246 2.429 0.756 1.00 0.00 H new ATOM 0 HA THR A 33 4.310 3.860 -1.558 1.00 0.00 H new ATOM 0 HB THR A 33 5.264 1.704 -1.949 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.917 1.248 -3.420 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.961 -0.388 -1.854 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.008 0.431 -0.275 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.545 0.526 -1.284 1.00 0.00 H new ATOM 501 N TRP A 34 1.966 4.126 -2.430 1.00 0.00 N ATOM 502 CA TRP A 34 0.589 4.452 -2.785 1.00 0.00 C ATOM 503 C TRP A 34 -0.056 3.310 -3.564 1.00 0.00 C ATOM 504 O TRP A 34 -1.269 3.110 -3.497 1.00 0.00 O ATOM 505 CB TRP A 34 0.544 5.738 -3.609 1.00 0.00 C ATOM 506 CG TRP A 34 1.343 6.856 -3.011 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.615 7.226 -3.345 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.922 7.749 -1.974 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.010 8.295 -2.577 1.00 0.00 N ATOM 510 CE2 TRP A 34 1.990 8.635 -1.728 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.251 7.887 -1.228 1.00 0.00 C ATOM 512 CZ2 TRP A 34 1.917 9.642 -0.769 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.323 8.888 -0.278 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.755 9.754 -0.055 1.00 0.00 C ATOM 0 H TRP A 34 2.671 4.620 -2.977 1.00 0.00 H new ATOM 0 HA TRP A 34 0.027 4.601 -1.863 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.917 5.531 -4.612 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.493 6.058 -3.714 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.221 6.749 -4.101 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.916 8.760 -2.630 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.087 7.223 -1.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.747 10.310 -0.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.226 9.005 0.303 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.667 10.526 0.696 1.00 0.00 H new ATOM 525 N ASP A 35 0.762 2.565 -4.298 1.00 0.00 N ATOM 526 CA ASP A 35 0.270 1.443 -5.090 1.00 0.00 C ATOM 527 C ASP A 35 0.658 0.115 -4.448 1.00 0.00 C ATOM 528 O ASP A 35 1.327 0.085 -3.414 1.00 0.00 O ATOM 529 CB ASP A 35 0.820 1.515 -6.515 1.00 0.00 C ATOM 530 CG ASP A 35 -0.126 0.909 -7.531 1.00 0.00 C ATOM 531 OD1 ASP A 35 -1.248 1.437 -7.688 1.00 0.00 O ATOM 532 OD2 ASP A 35 0.253 -0.096 -8.171 1.00 0.00 O ATOM 0 H ASP A 35 1.769 2.717 -4.362 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.818 1.505 -5.127 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.010 2.556 -6.776 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.777 0.995 -6.559 1.00 0.00 H new ATOM 537 N ARG A 36 0.235 -0.982 -5.067 1.00 0.00 N ATOM 538 CA ARG A 36 0.537 -2.313 -4.554 1.00 0.00 C ATOM 539 C ARG A 36 2.043 -2.544 -4.495 1.00 0.00 C ATOM 540 O ARG A 36 2.826 -1.881 -5.177 1.00 0.00 O ATOM 541 CB ARG A 36 -0.118 -3.382 -5.433 1.00 0.00 C ATOM 542 CG ARG A 36 -1.591 -3.601 -5.127 1.00 0.00 C ATOM 543 CD ARG A 36 -1.786 -4.679 -4.072 1.00 0.00 C ATOM 544 NE ARG A 36 -3.130 -5.247 -4.112 1.00 0.00 N ATOM 545 CZ ARG A 36 -3.443 -6.435 -3.604 1.00 0.00 C ATOM 546 NH1 ARG A 36 -2.511 -7.174 -3.019 1.00 0.00 N ATOM 547 NH2 ARG A 36 -4.689 -6.883 -3.680 1.00 0.00 N ATOM 0 H ARG A 36 -0.318 -0.976 -5.924 1.00 0.00 H new ATOM 0 HA ARG A 36 0.135 -2.385 -3.543 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.011 -3.096 -6.479 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.415 -4.324 -5.304 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.035 -2.667 -4.781 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.115 -3.884 -6.040 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.053 -5.471 -4.224 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.600 -4.257 -3.084 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.870 -4.702 -4.554 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.552 -6.831 -2.958 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.753 -8.085 -2.630 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.408 -6.316 -4.129 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.928 -7.795 -3.290 1.00 0.00 H new ATOM 561 N PRO A 37 2.463 -3.506 -3.659 1.00 0.00 N ATOM 562 CA PRO A 37 3.878 -3.846 -3.490 1.00 0.00 C ATOM 563 C PRO A 37 4.463 -4.528 -4.723 1.00 0.00 C ATOM 564 O PRO A 37 4.546 -5.754 -4.786 1.00 0.00 O ATOM 565 CB PRO A 37 3.873 -4.809 -2.300 1.00 0.00 C ATOM 566 CG PRO A 37 2.508 -5.409 -2.305 1.00 0.00 C ATOM 567 CD PRO A 37 1.587 -4.336 -2.815 1.00 0.00 C ATOM 0 HA PRO A 37 4.493 -2.959 -3.336 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.642 -5.574 -2.406 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.072 -4.285 -1.365 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.472 -6.291 -2.944 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.218 -5.729 -1.304 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.759 -4.756 -3.386 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.151 -3.759 -1.999 1.00 0.00 H new ATOM 575 N SER A 38 4.867 -3.723 -5.702 1.00 0.00 N ATOM 576 CA SER A 38 5.441 -4.249 -6.935 1.00 0.00 C ATOM 577 C SER A 38 6.784 -3.590 -7.233 1.00 0.00 C ATOM 578 O SER A 38 6.899 -2.365 -7.244 1.00 0.00 O ATOM 579 CB SER A 38 4.479 -4.028 -8.104 1.00 0.00 C ATOM 580 OG SER A 38 3.806 -2.786 -7.984 1.00 0.00 O ATOM 0 H SER A 38 4.807 -2.705 -5.665 1.00 0.00 H new ATOM 0 HA SER A 38 5.603 -5.319 -6.805 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.031 -4.057 -9.043 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.750 -4.838 -8.137 1.00 0.00 H new ATOM 0 HG SER A 38 3.199 -2.668 -8.744 1.00 0.00 H new ATOM 586 N GLY A 39 7.799 -4.413 -7.476 1.00 0.00 N ATOM 587 CA GLY A 39 9.121 -3.893 -7.772 1.00 0.00 C ATOM 588 C GLY A 39 10.197 -4.517 -6.905 1.00 0.00 C ATOM 589 O GLY A 39 9.967 -5.505 -6.208 1.00 0.00 O ATOM 0 H GLY A 39 7.730 -5.431 -7.473 1.00 0.00 H new ATOM 0 HA2 GLY A 39 9.353 -4.075 -8.821 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.124 -2.813 -7.628 1.00 0.00 H new ATOM 593 N PRO A 40 11.405 -3.935 -6.944 1.00 0.00 N ATOM 594 CA PRO A 40 12.545 -4.425 -6.163 1.00 0.00 C ATOM 595 C PRO A 40 12.368 -4.185 -4.667 1.00 0.00 C ATOM 596 O PRO A 40 11.312 -3.738 -4.221 1.00 0.00 O ATOM 597 CB PRO A 40 13.721 -3.607 -6.700 1.00 0.00 C ATOM 598 CG PRO A 40 13.104 -2.358 -7.229 1.00 0.00 C ATOM 599 CD PRO A 40 11.750 -2.754 -7.752 1.00 0.00 C ATOM 0 HA PRO A 40 12.676 -5.502 -6.265 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.444 -3.389 -5.913 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.254 -4.147 -7.482 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.015 -1.605 -6.446 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.716 -1.925 -8.020 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.021 -1.954 -7.626 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.783 -2.990 -8.816 1.00 0.00 H new ATOM 607 N SER A 41 13.410 -4.482 -3.897 1.00 0.00 N ATOM 608 CA SER A 41 13.368 -4.303 -2.450 1.00 0.00 C ATOM 609 C SER A 41 14.032 -2.989 -2.048 1.00 0.00 C ATOM 610 O SER A 41 13.492 -2.230 -1.245 1.00 0.00 O ATOM 611 CB SER A 41 14.062 -5.473 -1.749 1.00 0.00 C ATOM 612 OG SER A 41 13.892 -5.397 -0.345 1.00 0.00 O ATOM 0 H SER A 41 14.294 -4.848 -4.251 1.00 0.00 H new ATOM 0 HA SER A 41 12.323 -4.273 -2.142 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.656 -6.415 -2.118 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.125 -5.468 -1.991 1.00 0.00 H new ATOM 0 HG SER A 41 12.960 -5.598 -0.117 1.00 0.00 H new ATOM 618 N SER A 42 15.206 -2.729 -2.614 1.00 0.00 N ATOM 619 CA SER A 42 15.945 -1.509 -2.310 1.00 0.00 C ATOM 620 C SER A 42 15.123 -0.273 -2.664 1.00 0.00 C ATOM 621 O SER A 42 14.578 -0.169 -3.762 1.00 0.00 O ATOM 622 CB SER A 42 17.270 -1.488 -3.075 1.00 0.00 C ATOM 623 OG SER A 42 17.090 -1.890 -4.422 1.00 0.00 O ATOM 0 H SER A 42 15.665 -3.345 -3.284 1.00 0.00 H new ATOM 0 HA SER A 42 16.149 -1.494 -1.239 1.00 0.00 H new ATOM 0 HB2 SER A 42 17.694 -0.484 -3.046 1.00 0.00 H new ATOM 0 HB3 SER A 42 17.985 -2.150 -2.587 1.00 0.00 H new ATOM 0 HG SER A 42 16.270 -1.487 -4.777 1.00 0.00 H new ATOM 629 N GLY A 43 15.037 0.663 -1.723 1.00 0.00 N ATOM 630 CA GLY A 43 14.279 1.879 -1.952 1.00 0.00 C ATOM 631 C GLY A 43 14.847 2.710 -3.087 1.00 0.00 C ATOM 632 O GLY A 43 14.927 3.931 -2.953 1.00 0.00 O ATOM 0 H GLY A 43 15.479 0.600 -0.806 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.244 1.622 -2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 43 14.269 2.475 -1.039 1.00 0.00 H new TER 636 GLY A 43