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 Set 1.1: A 41 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 42 SER OG : rot 30:sc= 0.75 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.159 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=-0.41) 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=-0.019) 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 HE2:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -105:sc= 0.906 USER MOD Single : A 38 SER OG : rot -59:sc= 0.0607 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.423 -1.348 -11.313 1.00 0.00 N ATOM 2 CA GLY A 1 -8.835 -1.175 -11.031 1.00 0.00 C ATOM 3 C GLY A 1 -9.676 -2.318 -11.564 1.00 0.00 C ATOM 4 O GLY A 1 -10.028 -2.340 -12.743 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.891 -0.541 -10.929 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.086 -2.227 -10.871 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.278 -1.400 -12.342 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.980 -1.093 -9.954 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.178 -0.239 -11.471 1.00 0.00 H new ATOM 8 N SER A 2 -9.998 -3.271 -10.695 1.00 0.00 N ATOM 9 CA SER A 2 -10.798 -4.425 -11.086 1.00 0.00 C ATOM 10 C SER A 2 -12.042 -4.545 -10.213 1.00 0.00 C ATOM 11 O SER A 2 -11.997 -4.289 -9.010 1.00 0.00 O ATOM 12 CB SER A 2 -9.966 -5.706 -10.988 1.00 0.00 C ATOM 13 OG SER A 2 -10.754 -6.848 -11.283 1.00 0.00 O ATOM 0 H SER A 2 -9.717 -3.266 -9.715 1.00 0.00 H new ATOM 0 HA SER A 2 -11.114 -4.283 -12.120 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.125 -5.652 -11.679 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.549 -5.797 -9.985 1.00 0.00 H new ATOM 0 HG SER A 2 -10.200 -7.654 -11.216 1.00 0.00 H new ATOM 19 N SER A 3 -13.155 -4.937 -10.827 1.00 0.00 N ATOM 20 CA SER A 3 -14.413 -5.087 -10.107 1.00 0.00 C ATOM 21 C SER A 3 -14.298 -6.161 -9.029 1.00 0.00 C ATOM 22 O SER A 3 -13.354 -6.950 -9.022 1.00 0.00 O ATOM 23 CB SER A 3 -15.541 -5.444 -11.078 1.00 0.00 C ATOM 24 OG SER A 3 -16.780 -5.562 -10.399 1.00 0.00 O ATOM 0 H SER A 3 -13.210 -5.156 -11.822 1.00 0.00 H new ATOM 0 HA SER A 3 -14.643 -4.136 -9.626 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.617 -4.678 -11.850 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.308 -6.382 -11.582 1.00 0.00 H new ATOM 0 HG SER A 3 -17.485 -5.789 -11.041 1.00 0.00 H new ATOM 30 N GLY A 4 -15.266 -6.183 -8.118 1.00 0.00 N ATOM 31 CA GLY A 4 -15.255 -7.161 -7.047 1.00 0.00 C ATOM 32 C GLY A 4 -14.494 -6.679 -5.827 1.00 0.00 C ATOM 33 O GLY A 4 -13.918 -5.591 -5.837 1.00 0.00 O ATOM 0 H GLY A 4 -16.058 -5.540 -8.103 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.281 -7.394 -6.762 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.806 -8.086 -7.409 1.00 0.00 H new ATOM 37 N SER A 5 -14.494 -7.489 -4.772 1.00 0.00 N ATOM 38 CA SER A 5 -13.804 -7.135 -3.538 1.00 0.00 C ATOM 39 C SER A 5 -12.303 -7.376 -3.668 1.00 0.00 C ATOM 40 O SER A 5 -11.844 -8.008 -4.618 1.00 0.00 O ATOM 41 CB SER A 5 -14.364 -7.945 -2.367 1.00 0.00 C ATOM 42 OG SER A 5 -15.721 -7.618 -2.124 1.00 0.00 O ATOM 0 H SER A 5 -14.964 -8.394 -4.748 1.00 0.00 H new ATOM 0 HA SER A 5 -13.969 -6.074 -3.348 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.276 -9.010 -2.582 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.774 -7.751 -1.471 1.00 0.00 H new ATOM 0 HG SER A 5 -16.056 -8.150 -1.372 1.00 0.00 H new ATOM 48 N SER A 6 -11.543 -6.866 -2.703 1.00 0.00 N ATOM 49 CA SER A 6 -10.093 -7.022 -2.708 1.00 0.00 C ATOM 50 C SER A 6 -9.514 -6.767 -1.320 1.00 0.00 C ATOM 51 O SER A 6 -10.249 -6.550 -0.359 1.00 0.00 O ATOM 52 CB SER A 6 -9.461 -6.065 -3.720 1.00 0.00 C ATOM 53 OG SER A 6 -9.961 -4.748 -3.559 1.00 0.00 O ATOM 0 H SER A 6 -11.908 -6.341 -1.908 1.00 0.00 H new ATOM 0 HA SER A 6 -9.863 -8.048 -2.995 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.378 -6.064 -3.597 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.666 -6.414 -4.732 1.00 0.00 H new ATOM 0 HG SER A 6 -9.540 -4.156 -4.216 1.00 0.00 H new ATOM 59 N GLY A 7 -8.188 -6.798 -1.225 1.00 0.00 N ATOM 60 CA GLY A 7 -7.530 -6.569 0.049 1.00 0.00 C ATOM 61 C GLY A 7 -6.025 -6.454 -0.088 1.00 0.00 C ATOM 62 O GLY A 7 -5.525 -5.825 -1.022 1.00 0.00 O ATOM 0 H GLY A 7 -7.558 -6.977 -2.007 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.922 -5.656 0.498 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.768 -7.386 0.730 1.00 0.00 H new ATOM 66 N LEU A 8 -5.300 -7.061 0.845 1.00 0.00 N ATOM 67 CA LEU A 8 -3.842 -7.023 0.825 1.00 0.00 C ATOM 68 C LEU A 8 -3.256 -8.297 1.425 1.00 0.00 C ATOM 69 O LEU A 8 -3.907 -9.010 2.188 1.00 0.00 O ATOM 70 CB LEU A 8 -3.334 -5.802 1.596 1.00 0.00 C ATOM 71 CG LEU A 8 -3.384 -4.469 0.849 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.082 -3.317 1.795 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.409 -4.473 -0.317 1.00 0.00 C ATOM 0 H LEU A 8 -5.698 -7.585 1.624 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.519 -6.950 -0.213 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.919 -5.705 2.511 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.303 -5.989 1.896 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.390 -4.334 0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.122 -2.376 1.247 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.820 -3.301 2.597 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.087 -3.447 2.221 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.459 -3.516 -0.836 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.397 -4.631 0.056 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.671 -5.275 -1.008 1.00 0.00 H new ATOM 85 N PRO A 9 -1.996 -8.591 1.072 1.00 0.00 N ATOM 86 CA PRO A 9 -1.293 -9.779 1.566 1.00 0.00 C ATOM 87 C PRO A 9 -0.958 -9.679 3.052 1.00 0.00 C ATOM 88 O PRO A 9 -1.077 -8.622 3.669 1.00 0.00 O ATOM 89 CB PRO A 9 -0.011 -9.806 0.730 1.00 0.00 C ATOM 90 CG PRO A 9 0.210 -8.388 0.330 1.00 0.00 C ATOM 91 CD PRO A 9 -1.159 -7.787 0.166 1.00 0.00 C ATOM 0 HA PRO A 9 -1.899 -10.680 1.471 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.830 -10.190 1.307 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.120 -10.451 -0.142 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.783 -7.853 1.088 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.777 -8.328 -0.599 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.170 -6.732 0.439 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.506 -7.853 -0.865 1.00 0.00 H new ATOM 99 N PRO A 10 -0.530 -10.806 3.639 1.00 0.00 N ATOM 100 CA PRO A 10 -0.168 -10.871 5.058 1.00 0.00 C ATOM 101 C PRO A 10 1.114 -10.106 5.365 1.00 0.00 C ATOM 102 O PRO A 10 2.203 -10.510 4.956 1.00 0.00 O ATOM 103 CB PRO A 10 0.030 -12.368 5.306 1.00 0.00 C ATOM 104 CG PRO A 10 0.386 -12.928 3.973 1.00 0.00 C ATOM 105 CD PRO A 10 -0.363 -12.104 2.962 1.00 0.00 C ATOM 0 HA PRO A 10 -0.928 -10.417 5.693 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.820 -12.548 6.035 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.877 -12.828 5.699 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.461 -12.873 3.801 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.106 -13.979 3.904 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.196 -12.003 2.032 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.324 -12.553 2.710 1.00 0.00 H new ATOM 113 N GLY A 11 0.979 -8.999 6.089 1.00 0.00 N ATOM 114 CA GLY A 11 2.136 -8.195 6.438 1.00 0.00 C ATOM 115 C GLY A 11 2.029 -6.773 5.928 1.00 0.00 C ATOM 116 O GLY A 11 2.842 -5.916 6.279 1.00 0.00 O ATOM 0 H GLY A 11 0.089 -8.645 6.440 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.251 -8.181 7.522 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.033 -8.658 6.028 1.00 0.00 H new ATOM 120 N TRP A 12 1.027 -6.517 5.094 1.00 0.00 N ATOM 121 CA TRP A 12 0.817 -5.188 4.533 1.00 0.00 C ATOM 122 C TRP A 12 -0.437 -4.543 5.112 1.00 0.00 C ATOM 123 O TRP A 12 -1.447 -5.212 5.323 1.00 0.00 O ATOM 124 CB TRP A 12 0.709 -5.266 3.009 1.00 0.00 C ATOM 125 CG TRP A 12 2.031 -5.146 2.312 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.780 -6.162 1.793 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.760 -3.939 2.061 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.931 -5.661 1.233 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.942 -4.300 1.386 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.528 -2.590 2.340 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.887 -3.358 0.986 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.467 -1.657 1.943 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.635 -2.044 1.271 1.00 0.00 C ATOM 0 H TRP A 12 0.347 -7.214 4.791 1.00 0.00 H new ATOM 0 HA TRP A 12 1.675 -4.570 4.798 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.246 -6.213 2.733 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.048 -4.474 2.658 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.508 -7.207 1.819 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.658 -6.213 0.778 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.631 -2.282 2.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.787 -3.655 0.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.298 -0.611 2.154 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.349 -1.291 0.973 1.00 0.00 H new ATOM 144 N GLU A 13 -0.364 -3.240 5.365 1.00 0.00 N ATOM 145 CA GLU A 13 -1.496 -2.507 5.919 1.00 0.00 C ATOM 146 C GLU A 13 -2.116 -1.589 4.870 1.00 0.00 C ATOM 147 O GLU A 13 -1.602 -1.463 3.759 1.00 0.00 O ATOM 148 CB GLU A 13 -1.055 -1.688 7.133 1.00 0.00 C ATOM 149 CG GLU A 13 -2.089 -1.641 8.246 1.00 0.00 C ATOM 150 CD GLU A 13 -1.900 -2.747 9.266 1.00 0.00 C ATOM 151 OE1 GLU A 13 -1.131 -3.691 8.981 1.00 0.00 O ATOM 152 OE2 GLU A 13 -2.518 -2.671 10.347 1.00 0.00 O ATOM 0 H GLU A 13 0.466 -2.671 5.195 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.248 -3.232 6.232 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.129 -2.108 7.527 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.833 -0.670 6.812 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.033 -0.675 8.748 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.087 -1.718 7.813 1.00 0.00 H new ATOM 159 N GLN A 14 -3.224 -0.949 5.233 1.00 0.00 N ATOM 160 CA GLN A 14 -3.915 -0.044 4.323 1.00 0.00 C ATOM 161 C GLN A 14 -4.296 1.253 5.030 1.00 0.00 C ATOM 162 O GLN A 14 -5.066 1.243 5.991 1.00 0.00 O ATOM 163 CB GLN A 14 -5.166 -0.716 3.754 1.00 0.00 C ATOM 164 CG GLN A 14 -5.670 -0.074 2.470 1.00 0.00 C ATOM 165 CD GLN A 14 -7.075 -0.517 2.112 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.518 -1.598 2.502 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.785 0.319 1.362 1.00 0.00 N ATOM 0 H GLN A 14 -3.661 -1.041 6.150 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.236 0.196 3.504 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.949 -1.767 3.564 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.958 -0.684 4.502 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.651 1.010 2.578 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.994 -0.325 1.653 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.379 1.205 1.061 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.737 0.075 1.087 1.00 0.00 H new ATOM 176 N ARG A 15 -3.754 2.367 4.548 1.00 0.00 N ATOM 177 CA ARG A 15 -4.036 3.670 5.136 1.00 0.00 C ATOM 178 C ARG A 15 -4.133 4.743 4.055 1.00 0.00 C ATOM 179 O ARG A 15 -3.820 4.496 2.890 1.00 0.00 O ATOM 180 CB ARG A 15 -2.949 4.045 6.145 1.00 0.00 C ATOM 181 CG ARG A 15 -2.695 2.973 7.192 1.00 0.00 C ATOM 182 CD ARG A 15 -1.742 3.462 8.270 1.00 0.00 C ATOM 183 NE ARG A 15 -1.314 2.381 9.154 1.00 0.00 N ATOM 184 CZ ARG A 15 -2.099 1.821 10.065 1.00 0.00 C ATOM 185 NH1 ARG A 15 -3.351 2.236 10.212 1.00 0.00 N ATOM 186 NH2 ARG A 15 -1.637 0.840 10.831 1.00 0.00 N ATOM 0 H ARG A 15 -3.117 2.393 3.752 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.994 3.609 5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.021 4.245 5.609 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.234 4.970 6.646 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.640 2.677 7.647 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.280 2.086 6.713 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.868 3.915 7.803 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.229 4.240 8.858 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.358 2.037 9.066 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.712 2.987 9.624 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.953 1.804 10.913 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.676 0.515 10.720 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.243 0.411 11.531 1.00 0.00 H new ATOM 200 N VAL A 16 -4.569 5.936 4.449 1.00 0.00 N ATOM 201 CA VAL A 16 -4.708 7.047 3.515 1.00 0.00 C ATOM 202 C VAL A 16 -4.114 8.327 4.093 1.00 0.00 C ATOM 203 O VAL A 16 -4.104 8.525 5.308 1.00 0.00 O ATOM 204 CB VAL A 16 -6.184 7.295 3.155 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.295 8.326 2.040 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.863 5.994 2.758 1.00 0.00 C ATOM 0 H VAL A 16 -4.832 6.157 5.409 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.163 6.773 2.612 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.693 7.689 4.035 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.345 8.489 1.798 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.848 9.265 2.367 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.771 7.963 1.156 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.906 6.190 2.507 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.355 5.568 1.893 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.816 5.290 3.589 1.00 0.00 H new ATOM 216 N ASP A 17 -3.619 9.190 3.214 1.00 0.00 N ATOM 217 CA ASP A 17 -3.024 10.454 3.636 1.00 0.00 C ATOM 218 C ASP A 17 -4.053 11.579 3.598 1.00 0.00 C ATOM 219 O ASP A 17 -5.221 11.353 3.286 1.00 0.00 O ATOM 220 CB ASP A 17 -1.833 10.804 2.742 1.00 0.00 C ATOM 221 CG ASP A 17 -0.524 10.263 3.283 1.00 0.00 C ATOM 222 OD1 ASP A 17 -0.168 10.608 4.430 1.00 0.00 O ATOM 223 OD2 ASP A 17 0.146 9.495 2.559 1.00 0.00 O ATOM 0 H ASP A 17 -3.617 9.039 2.205 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.677 10.339 4.663 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.003 10.404 1.742 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.762 11.887 2.644 1.00 0.00 H new ATOM 228 N GLN A 18 -3.609 12.790 3.916 1.00 0.00 N ATOM 229 CA GLN A 18 -4.493 13.951 3.920 1.00 0.00 C ATOM 230 C GLN A 18 -4.752 14.443 2.499 1.00 0.00 C ATOM 231 O GLN A 18 -5.513 15.386 2.288 1.00 0.00 O ATOM 232 CB GLN A 18 -3.887 15.076 4.759 1.00 0.00 C ATOM 233 CG GLN A 18 -2.621 15.668 4.162 1.00 0.00 C ATOM 234 CD GLN A 18 -1.934 16.644 5.097 1.00 0.00 C ATOM 235 OE1 GLN A 18 -2.564 17.562 5.625 1.00 0.00 O ATOM 236 NE2 GLN A 18 -0.638 16.452 5.306 1.00 0.00 N ATOM 0 H GLN A 18 -2.643 12.994 4.174 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.444 13.651 4.360 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.627 15.868 4.878 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.665 14.695 5.756 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.930 14.862 3.913 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.867 16.176 3.230 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.157 15.678 4.848 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.123 17.078 5.925 1.00 0.00 H new ATOM 245 N HIS A 19 -4.112 13.797 1.529 1.00 0.00 N ATOM 246 CA HIS A 19 -4.273 14.168 0.128 1.00 0.00 C ATOM 247 C HIS A 19 -5.358 13.325 -0.536 1.00 0.00 C ATOM 248 O HIS A 19 -5.955 13.735 -1.531 1.00 0.00 O ATOM 249 CB HIS A 19 -2.951 14.001 -0.621 1.00 0.00 C ATOM 250 CG HIS A 19 -1.962 15.090 -0.340 1.00 0.00 C ATOM 251 ND1 HIS A 19 -2.159 16.402 -0.720 1.00 0.00 N ATOM 252 CD2 HIS A 19 -0.763 15.057 0.288 1.00 0.00 C ATOM 253 CE1 HIS A 19 -1.124 17.127 -0.339 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.262 16.336 0.276 1.00 0.00 N ATOM 0 H HIS A 19 -3.477 13.014 1.688 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.575 15.215 0.087 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.509 13.042 -0.352 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.151 13.971 -1.692 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.289 14.187 0.718 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.002 18.188 -0.502 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.630 16.628 0.676 1.00 0.00 H new ATOM 262 N GLY A 20 -5.607 12.144 0.021 1.00 0.00 N ATOM 263 CA GLY A 20 -6.618 11.263 -0.531 1.00 0.00 C ATOM 264 C GLY A 20 -6.021 10.133 -1.348 1.00 0.00 C ATOM 265 O GLY A 20 -6.732 9.444 -2.079 1.00 0.00 O ATOM 0 H GLY A 20 -5.126 11.782 0.845 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.213 10.845 0.281 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.296 11.842 -1.158 1.00 0.00 H new ATOM 269 N ARG A 21 -4.711 9.944 -1.224 1.00 0.00 N ATOM 270 CA ARG A 21 -4.018 8.895 -1.959 1.00 0.00 C ATOM 271 C ARG A 21 -3.774 7.678 -1.069 1.00 0.00 C ATOM 272 O ARG A 21 -2.927 7.710 -0.175 1.00 0.00 O ATOM 273 CB ARG A 21 -2.687 9.416 -2.503 1.00 0.00 C ATOM 274 CG ARG A 21 -2.842 10.394 -3.657 1.00 0.00 C ATOM 275 CD ARG A 21 -1.558 10.515 -4.461 1.00 0.00 C ATOM 276 NE ARG A 21 -1.637 11.573 -5.465 1.00 0.00 N ATOM 277 CZ ARG A 21 -0.624 11.918 -6.250 1.00 0.00 C ATOM 278 NH1 ARG A 21 0.541 11.293 -6.149 1.00 0.00 N ATOM 279 NH2 ARG A 21 -0.774 12.892 -7.140 1.00 0.00 N ATOM 0 H ARG A 21 -4.109 10.505 -0.621 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.650 8.594 -2.794 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.140 9.903 -1.696 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.083 8.571 -2.833 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.651 10.064 -4.309 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.124 11.373 -3.270 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.726 10.717 -3.787 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.347 9.565 -4.952 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.519 12.074 -5.568 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.661 10.545 -5.466 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.317 11.561 -6.754 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.668 13.376 -7.221 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.005 13.156 -7.743 1.00 0.00 H new ATOM 293 N VAL A 22 -4.522 6.609 -1.319 1.00 0.00 N ATOM 294 CA VAL A 22 -4.387 5.383 -0.541 1.00 0.00 C ATOM 295 C VAL A 22 -2.977 4.814 -0.651 1.00 0.00 C ATOM 296 O VAL A 22 -2.372 4.829 -1.725 1.00 0.00 O ATOM 297 CB VAL A 22 -5.397 4.314 -1.000 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.165 3.007 -0.258 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.822 4.807 -0.796 1.00 0.00 C ATOM 0 H VAL A 22 -5.228 6.567 -2.054 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.590 5.643 0.498 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.248 4.131 -2.064 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.888 2.264 -0.595 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.155 2.649 -0.459 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.285 3.170 0.813 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.523 4.040 -1.125 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.986 5.019 0.261 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.979 5.716 -1.377 1.00 0.00 H new ATOM 309 N TYR A 23 -2.458 4.313 0.463 1.00 0.00 N ATOM 310 CA TYR A 23 -1.117 3.742 0.493 1.00 0.00 C ATOM 311 C TYR A 23 -1.024 2.624 1.527 1.00 0.00 C ATOM 312 O TYR A 23 -1.681 2.669 2.568 1.00 0.00 O ATOM 313 CB TYR A 23 -0.084 4.826 0.803 1.00 0.00 C ATOM 314 CG TYR A 23 -0.202 5.391 2.201 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.373 4.740 3.287 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.886 6.577 2.436 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.268 5.254 4.564 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.996 7.098 3.710 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.418 6.432 4.772 1.00 0.00 C ATOM 320 OH TYR A 23 -0.523 6.947 6.043 1.00 0.00 O ATOM 0 H TYR A 23 -2.946 4.290 1.359 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.907 3.321 -0.490 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.916 4.412 0.670 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.192 5.636 0.082 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.911 3.817 3.129 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.340 7.101 1.608 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.721 4.736 5.396 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.531 8.021 3.875 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.036 7.781 6.016 1.00 0.00 H new ATOM 330 N TYR A 24 -0.204 1.621 1.233 1.00 0.00 N ATOM 331 CA TYR A 24 -0.026 0.490 2.135 1.00 0.00 C ATOM 332 C TYR A 24 1.236 0.657 2.975 1.00 0.00 C ATOM 333 O TYR A 24 2.176 1.344 2.576 1.00 0.00 O ATOM 334 CB TYR A 24 0.046 -0.816 1.342 1.00 0.00 C ATOM 335 CG TYR A 24 -1.033 -0.946 0.291 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.319 -0.476 0.525 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.766 -1.538 -0.938 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.308 -0.593 -0.432 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.749 -1.659 -1.901 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.017 -1.185 -1.644 1.00 0.00 C ATOM 341 OH TYR A 24 -4.000 -1.302 -2.601 1.00 0.00 O ATOM 0 H TYR A 24 0.348 1.568 0.377 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.885 0.454 2.805 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.021 -0.885 0.860 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.029 -1.656 2.033 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.550 -0.011 1.472 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.227 -1.910 -1.144 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.303 -0.223 -0.233 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.525 -2.123 -2.850 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.632 -1.740 -3.396 1.00 0.00 H new ATOM 351 N VAL A 25 1.251 0.022 4.144 1.00 0.00 N ATOM 352 CA VAL A 25 2.397 0.097 5.041 1.00 0.00 C ATOM 353 C VAL A 25 2.825 -1.290 5.506 1.00 0.00 C ATOM 354 O VAL A 25 2.051 -2.010 6.135 1.00 0.00 O ATOM 355 CB VAL A 25 2.088 0.967 6.275 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.352 1.225 7.077 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.436 2.276 5.854 1.00 0.00 C ATOM 0 H VAL A 25 0.481 -0.550 4.491 1.00 0.00 H new ATOM 0 HA VAL A 25 3.210 0.554 4.477 1.00 0.00 H new ATOM 0 HB VAL A 25 1.387 0.427 6.912 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.113 1.841 7.944 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.771 0.276 7.410 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.079 1.744 6.453 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.225 2.878 6.738 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.110 2.823 5.195 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.505 2.066 5.327 1.00 0.00 H new ATOM 367 N ASP A 26 4.061 -1.658 5.191 1.00 0.00 N ATOM 368 CA ASP A 26 4.594 -2.959 5.577 1.00 0.00 C ATOM 369 C ASP A 26 5.286 -2.881 6.933 1.00 0.00 C ATOM 370 O ASP A 26 6.188 -2.067 7.138 1.00 0.00 O ATOM 371 CB ASP A 26 5.574 -3.468 4.518 1.00 0.00 C ATOM 372 CG ASP A 26 5.598 -4.981 4.432 1.00 0.00 C ATOM 373 OD1 ASP A 26 4.533 -5.577 4.165 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.681 -5.569 4.631 1.00 0.00 O ATOM 0 H ASP A 26 4.714 -1.073 4.669 1.00 0.00 H new ATOM 0 HA ASP A 26 3.761 -3.657 5.654 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.301 -3.056 3.546 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.575 -3.104 4.749 1.00 0.00 H new ATOM 379 N HIS A 27 4.860 -3.734 7.860 1.00 0.00 N ATOM 380 CA HIS A 27 5.438 -3.763 9.198 1.00 0.00 C ATOM 381 C HIS A 27 6.682 -4.645 9.233 1.00 0.00 C ATOM 382 O HIS A 27 7.452 -4.613 10.194 1.00 0.00 O ATOM 383 CB HIS A 27 4.412 -4.269 10.211 1.00 0.00 C ATOM 384 CG HIS A 27 3.267 -3.327 10.427 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.394 -2.132 11.105 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.970 -3.407 10.048 1.00 0.00 C ATOM 387 CE1 HIS A 27 2.223 -1.520 11.135 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.343 -2.272 10.500 1.00 0.00 N ATOM 0 H HIS A 27 4.116 -4.415 7.708 1.00 0.00 H new ATOM 0 HA HIS A 27 5.727 -2.746 9.463 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.023 -5.229 9.872 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.911 -4.445 11.164 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.256 -1.777 11.518 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.513 -4.213 9.493 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.020 -0.567 11.600 1.00 0.00 H new ATOM 396 N VAL A 28 6.874 -5.432 8.180 1.00 0.00 N ATOM 397 CA VAL A 28 8.024 -6.324 8.089 1.00 0.00 C ATOM 398 C VAL A 28 9.121 -5.718 7.220 1.00 0.00 C ATOM 399 O VAL A 28 10.297 -6.049 7.369 1.00 0.00 O ATOM 400 CB VAL A 28 7.628 -7.696 7.516 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.796 -8.668 7.597 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.413 -8.248 8.246 1.00 0.00 C ATOM 0 H VAL A 28 6.247 -5.470 7.376 1.00 0.00 H new ATOM 0 HA VAL A 28 8.400 -6.459 9.103 1.00 0.00 H new ATOM 0 HB VAL A 28 7.366 -7.568 6.466 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.496 -9.632 7.187 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.636 -8.276 7.024 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.094 -8.793 8.638 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.147 -9.219 7.828 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.645 -8.361 9.305 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.575 -7.561 8.129 1.00 0.00 H new ATOM 412 N GLU A 29 8.727 -4.831 6.312 1.00 0.00 N ATOM 413 CA GLU A 29 9.677 -4.180 5.418 1.00 0.00 C ATOM 414 C GLU A 29 9.859 -2.712 5.792 1.00 0.00 C ATOM 415 O GLU A 29 10.894 -2.109 5.506 1.00 0.00 O ATOM 416 CB GLU A 29 9.205 -4.294 3.966 1.00 0.00 C ATOM 417 CG GLU A 29 9.305 -5.701 3.404 1.00 0.00 C ATOM 418 CD GLU A 29 10.739 -6.176 3.268 1.00 0.00 C ATOM 419 OE1 GLU A 29 11.447 -5.675 2.370 1.00 0.00 O ATOM 420 OE2 GLU A 29 11.154 -7.047 4.060 1.00 0.00 O ATOM 0 H GLU A 29 7.757 -4.547 6.176 1.00 0.00 H new ATOM 0 HA GLU A 29 10.638 -4.684 5.521 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.170 -3.959 3.902 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.797 -3.621 3.346 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.759 -6.387 4.052 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.822 -5.733 2.428 1.00 0.00 H new ATOM 427 N LYS A 30 8.843 -2.141 6.432 1.00 0.00 N ATOM 428 CA LYS A 30 8.889 -0.743 6.846 1.00 0.00 C ATOM 429 C LYS A 30 8.980 0.180 5.637 1.00 0.00 C ATOM 430 O LYS A 30 9.837 1.064 5.583 1.00 0.00 O ATOM 431 CB LYS A 30 10.080 -0.505 7.777 1.00 0.00 C ATOM 432 CG LYS A 30 9.935 0.733 8.646 1.00 0.00 C ATOM 433 CD LYS A 30 8.958 0.502 9.786 1.00 0.00 C ATOM 434 CE LYS A 30 9.495 -0.514 10.782 1.00 0.00 C ATOM 435 NZ LYS A 30 8.859 -0.368 12.121 1.00 0.00 N ATOM 0 H LYS A 30 7.978 -2.625 6.675 1.00 0.00 H new ATOM 0 HA LYS A 30 7.967 -0.518 7.382 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.208 -1.376 8.419 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.986 -0.414 7.178 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.908 1.011 9.050 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.593 1.569 8.036 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.763 1.445 10.296 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.006 0.153 9.386 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.319 -1.521 10.404 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.574 -0.394 10.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.252 -1.078 12.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.048 0.584 12.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.832 -0.508 12.035 1.00 0.00 H new ATOM 449 N ARG A 31 8.094 -0.029 4.669 1.00 0.00 N ATOM 450 CA ARG A 31 8.077 0.786 3.461 1.00 0.00 C ATOM 451 C ARG A 31 6.669 1.304 3.174 1.00 0.00 C ATOM 452 O ARG A 31 5.679 0.636 3.470 1.00 0.00 O ATOM 453 CB ARG A 31 8.585 -0.024 2.267 1.00 0.00 C ATOM 454 CG ARG A 31 7.973 -1.410 2.164 1.00 0.00 C ATOM 455 CD ARG A 31 8.223 -2.030 0.798 1.00 0.00 C ATOM 456 NE ARG A 31 7.480 -1.348 -0.257 1.00 0.00 N ATOM 457 CZ ARG A 31 7.549 -1.685 -1.540 1.00 0.00 C ATOM 458 NH1 ARG A 31 8.323 -2.691 -1.925 1.00 0.00 N ATOM 459 NH2 ARG A 31 6.843 -1.017 -2.442 1.00 0.00 N ATOM 0 H ARG A 31 7.379 -0.756 4.698 1.00 0.00 H new ATOM 0 HA ARG A 31 8.735 1.640 3.620 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.373 0.526 1.350 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.668 -0.119 2.339 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.392 -2.052 2.938 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.900 -1.350 2.346 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.289 -1.993 0.573 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.938 -3.082 0.820 1.00 0.00 H new ATOM 0 HE ARG A 31 6.875 -0.570 0.005 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.868 -3.209 -1.235 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.374 -2.947 -2.911 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.246 -0.243 -2.151 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.897 -1.277 -3.427 1.00 0.00 H new ATOM 473 N THR A 32 6.589 2.498 2.597 1.00 0.00 N ATOM 474 CA THR A 32 5.305 3.106 2.272 1.00 0.00 C ATOM 475 C THR A 32 5.138 3.268 0.766 1.00 0.00 C ATOM 476 O THR A 32 6.016 3.803 0.087 1.00 0.00 O ATOM 477 CB THR A 32 5.149 4.483 2.947 1.00 0.00 C ATOM 478 OG1 THR A 32 6.399 5.181 2.928 1.00 0.00 O ATOM 479 CG2 THR A 32 4.667 4.331 4.382 1.00 0.00 C ATOM 0 H THR A 32 7.399 3.064 2.345 1.00 0.00 H new ATOM 0 HA THR A 32 4.533 2.435 2.649 1.00 0.00 H new ATOM 0 HB THR A 32 4.406 5.055 2.391 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.292 6.056 3.357 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.564 5.316 4.838 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.701 3.825 4.390 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.389 3.743 4.948 1.00 0.00 H new ATOM 487 N THR A 33 4.006 2.803 0.247 1.00 0.00 N ATOM 488 CA THR A 33 3.726 2.897 -1.181 1.00 0.00 C ATOM 489 C THR A 33 2.241 3.134 -1.434 1.00 0.00 C ATOM 490 O THR A 33 1.386 2.523 -0.794 1.00 0.00 O ATOM 491 CB THR A 33 4.163 1.621 -1.924 1.00 0.00 C ATOM 492 OG1 THR A 33 3.741 1.681 -3.291 1.00 0.00 O ATOM 493 CG2 THR A 33 3.580 0.381 -1.262 1.00 0.00 C ATOM 0 H THR A 33 3.269 2.358 0.793 1.00 0.00 H new ATOM 0 HA THR A 33 4.298 3.744 -1.561 1.00 0.00 H new ATOM 0 HB THR A 33 5.250 1.558 -1.882 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.970 1.090 -3.422 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.903 -0.507 -1.805 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.927 0.322 -0.230 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.492 0.439 -1.276 1.00 0.00 H new ATOM 501 N TRP A 34 1.942 4.026 -2.372 1.00 0.00 N ATOM 502 CA TRP A 34 0.559 4.344 -2.710 1.00 0.00 C ATOM 503 C TRP A 34 -0.103 3.183 -3.441 1.00 0.00 C ATOM 504 O TRP A 34 -1.325 3.037 -3.415 1.00 0.00 O ATOM 505 CB TRP A 34 0.500 5.606 -3.572 1.00 0.00 C ATOM 506 CG TRP A 34 1.351 6.724 -3.048 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.623 7.037 -3.435 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.991 7.674 -2.039 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.075 8.124 -2.728 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.094 8.535 -1.866 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.154 7.884 -1.268 1.00 0.00 C ATOM 512 CZ2 TRP A 34 2.081 9.586 -0.951 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.166 8.926 -0.360 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.945 9.767 -0.210 1.00 0.00 C ATOM 0 H TRP A 34 2.638 4.541 -2.911 1.00 0.00 H new ATOM 0 HA TRP A 34 0.016 4.521 -1.782 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.819 5.361 -4.585 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.534 5.945 -3.636 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.190 6.507 -4.186 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.994 8.556 -2.829 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.016 7.243 -1.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.937 10.234 -0.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.046 9.095 0.244 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.904 10.575 0.505 1.00 0.00 H new ATOM 525 N ASP A 35 0.710 2.359 -4.094 1.00 0.00 N ATOM 526 CA ASP A 35 0.203 1.210 -4.833 1.00 0.00 C ATOM 527 C ASP A 35 0.725 -0.094 -4.236 1.00 0.00 C ATOM 528 O ASP A 35 1.501 -0.083 -3.281 1.00 0.00 O ATOM 529 CB ASP A 35 0.600 1.306 -6.306 1.00 0.00 C ATOM 530 CG ASP A 35 -0.408 0.642 -7.224 1.00 0.00 C ATOM 531 OD1 ASP A 35 -1.595 0.561 -6.841 1.00 0.00 O ATOM 532 OD2 ASP A 35 -0.011 0.204 -8.323 1.00 0.00 O ATOM 0 H ASP A 35 1.724 2.466 -4.126 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.884 1.214 -4.758 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.703 2.355 -6.583 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.576 0.841 -6.447 1.00 0.00 H new ATOM 537 N ARG A 36 0.294 -1.213 -4.806 1.00 0.00 N ATOM 538 CA ARG A 36 0.718 -2.524 -4.329 1.00 0.00 C ATOM 539 C ARG A 36 2.233 -2.674 -4.421 1.00 0.00 C ATOM 540 O ARG A 36 2.909 -1.950 -5.152 1.00 0.00 O ATOM 541 CB ARG A 36 0.037 -3.630 -5.139 1.00 0.00 C ATOM 542 CG ARG A 36 -1.326 -4.031 -4.596 1.00 0.00 C ATOM 543 CD ARG A 36 -2.018 -5.029 -5.512 1.00 0.00 C ATOM 544 NE ARG A 36 -1.262 -6.273 -5.639 1.00 0.00 N ATOM 545 CZ ARG A 36 -1.716 -7.347 -6.274 1.00 0.00 C ATOM 546 NH1 ARG A 36 -2.917 -7.331 -6.837 1.00 0.00 N ATOM 547 NH2 ARG A 36 -0.969 -8.440 -6.347 1.00 0.00 N ATOM 0 H ARG A 36 -0.348 -1.239 -5.598 1.00 0.00 H new ATOM 0 HA ARG A 36 0.424 -2.613 -3.283 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.076 -3.296 -6.171 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.684 -4.507 -5.157 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.210 -4.466 -3.603 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.950 -3.144 -4.484 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.013 -5.248 -5.124 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.151 -4.584 -6.498 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.335 -6.319 -5.217 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.495 -6.492 -6.783 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.263 -8.158 -7.324 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.045 -8.456 -5.915 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.318 -9.265 -6.835 1.00 0.00 H new ATOM 561 N PRO A 37 2.782 -3.632 -3.659 1.00 0.00 N ATOM 562 CA PRO A 37 4.222 -3.899 -3.636 1.00 0.00 C ATOM 563 C PRO A 37 4.718 -4.514 -4.940 1.00 0.00 C ATOM 564 O PRO A 37 3.948 -4.703 -5.882 1.00 0.00 O ATOM 565 CB PRO A 37 4.382 -4.891 -2.481 1.00 0.00 C ATOM 566 CG PRO A 37 3.057 -5.565 -2.375 1.00 0.00 C ATOM 567 CD PRO A 37 2.034 -4.531 -2.761 1.00 0.00 C ATOM 0 HA PRO A 37 4.804 -2.985 -3.514 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.177 -5.609 -2.683 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.642 -4.381 -1.554 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.005 -6.430 -3.036 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.883 -5.927 -1.362 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.178 -4.981 -3.264 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.650 -4.001 -1.890 1.00 0.00 H new ATOM 575 N SER A 38 6.010 -4.825 -4.988 1.00 0.00 N ATOM 576 CA SER A 38 6.611 -5.415 -6.178 1.00 0.00 C ATOM 577 C SER A 38 6.462 -4.487 -7.380 1.00 0.00 C ATOM 578 O SER A 38 6.046 -4.910 -8.457 1.00 0.00 O ATOM 579 CB SER A 38 5.965 -6.769 -6.483 1.00 0.00 C ATOM 580 OG SER A 38 6.750 -7.515 -7.396 1.00 0.00 O ATOM 0 H SER A 38 6.660 -4.678 -4.216 1.00 0.00 H new ATOM 0 HA SER A 38 7.673 -5.561 -5.983 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.842 -7.333 -5.559 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.968 -6.615 -6.897 1.00 0.00 H new ATOM 0 HG SER A 38 6.853 -7.008 -8.229 1.00 0.00 H new ATOM 586 N GLY A 39 6.806 -3.217 -7.186 1.00 0.00 N ATOM 587 CA GLY A 39 6.705 -2.248 -8.260 1.00 0.00 C ATOM 588 C GLY A 39 5.267 -1.945 -8.634 1.00 0.00 C ATOM 589 O GLY A 39 4.339 -2.643 -8.228 1.00 0.00 O ATOM 0 H GLY A 39 7.153 -2.843 -6.303 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.202 -1.325 -7.960 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.233 -2.624 -9.136 1.00 0.00 H new ATOM 593 N PRO A 40 5.069 -0.880 -9.423 1.00 0.00 N ATOM 594 CA PRO A 40 3.736 -0.460 -9.868 1.00 0.00 C ATOM 595 C PRO A 40 3.124 -1.437 -10.866 1.00 0.00 C ATOM 596 O PRO A 40 3.714 -1.726 -11.907 1.00 0.00 O ATOM 597 CB PRO A 40 3.993 0.894 -10.533 1.00 0.00 C ATOM 598 CG PRO A 40 5.416 0.837 -10.969 1.00 0.00 C ATOM 599 CD PRO A 40 6.130 -0.001 -9.944 1.00 0.00 C ATOM 0 HA PRO A 40 3.026 -0.416 -9.042 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.325 1.052 -11.380 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.825 1.716 -9.837 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.502 0.396 -11.962 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.847 1.836 -11.025 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.944 -0.574 -10.389 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.566 0.613 -9.156 1.00 0.00 H new ATOM 607 N SER A 41 1.938 -1.941 -10.543 1.00 0.00 N ATOM 608 CA SER A 41 1.247 -2.888 -11.409 1.00 0.00 C ATOM 609 C SER A 41 0.520 -2.161 -12.538 1.00 0.00 C ATOM 610 O SER A 41 0.303 -2.719 -13.612 1.00 0.00 O ATOM 611 CB SER A 41 0.252 -3.722 -10.600 1.00 0.00 C ATOM 612 OG SER A 41 -0.950 -3.005 -10.375 1.00 0.00 O ATOM 0 H SER A 41 1.435 -1.709 -9.687 1.00 0.00 H new ATOM 0 HA SER A 41 1.992 -3.551 -11.847 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.033 -4.648 -11.131 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.698 -4.000 -9.645 1.00 0.00 H new ATOM 0 HG SER A 41 -1.570 -3.560 -9.857 1.00 0.00 H new ATOM 618 N SER A 42 0.146 -0.910 -12.282 1.00 0.00 N ATOM 619 CA SER A 42 -0.561 -0.107 -13.274 1.00 0.00 C ATOM 620 C SER A 42 -0.724 1.331 -12.790 1.00 0.00 C ATOM 621 O SER A 42 -1.425 1.593 -11.814 1.00 0.00 O ATOM 622 CB SER A 42 -1.933 -0.717 -13.571 1.00 0.00 C ATOM 623 OG SER A 42 -2.746 -0.732 -12.411 1.00 0.00 O ATOM 0 H SER A 42 0.321 -0.432 -11.398 1.00 0.00 H new ATOM 0 HA SER A 42 0.030 -0.100 -14.190 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.426 -0.145 -14.357 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.809 -1.733 -13.945 1.00 0.00 H new ATOM 0 HG SER A 42 -2.508 0.025 -11.835 1.00 0.00 H new ATOM 629 N GLY A 43 -0.071 2.258 -13.483 1.00 0.00 N ATOM 630 CA GLY A 43 -0.156 3.659 -13.110 1.00 0.00 C ATOM 631 C GLY A 43 -0.500 4.552 -14.286 1.00 0.00 C ATOM 632 O GLY A 43 -1.083 4.068 -15.254 1.00 0.00 O ATOM 0 H GLY A 43 0.515 2.065 -14.295 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.911 3.780 -12.333 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.795 3.976 -12.683 1.00 0.00 H new TER 636 GLY A 43