USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 280 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 26 ASN : amide:sc= 0.196 X(o=0.66,f=1) USER MOD Set 1.2: A 28 SER OG : rot -73:sc= 0.459 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0728 USER MOD Single : A 12 LYS NZ :NH3+ 150:sc= 0.861 (180deg=-0.557!) USER MOD Single : A 15 ASN : amide:sc= 0.527 K(o=0.53,f=-2.6!) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.421 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 27:sc= 1.23 USER MOD Single : A 23 ASN : amide:sc= 1.49 K(o=1.5,f=-7.2!) USER MOD Single : A 24 HIS : no HD1:sc= 0.331 K(o=0.33,f=-7.9!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.127 USER MOD Single : A 30 GLN : amide:sc= -3.27! C(o=-3.3!,f=-7.6!) USER MOD Single : A 32 HIS : no HD1:sc= -0.411 K(o=-0.41,f=-0.99) USER MOD Single : A 35 SER OG : rot 80:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.287 -7.716 -18.436 1.00 0.00 N ATOM 2 CA GLY A 1 -7.141 -7.420 -17.260 1.00 0.00 C ATOM 3 C GLY A 1 -8.469 -8.145 -17.320 1.00 0.00 C ATOM 4 O GLY A 1 -9.520 -7.549 -17.093 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.389 -7.198 -18.352 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.095 -8.737 -18.478 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.777 -7.420 -19.304 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.614 -7.705 -16.350 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.318 -6.346 -17.203 1.00 0.00 H new ATOM 10 N SER A 2 -8.429 -9.429 -17.641 1.00 0.00 N ATOM 11 CA SER A 2 -9.641 -10.229 -17.731 1.00 0.00 C ATOM 12 C SER A 2 -10.043 -10.783 -16.351 1.00 0.00 C ATOM 13 O SER A 2 -11.148 -10.506 -15.876 1.00 0.00 O ATOM 14 CB SER A 2 -9.445 -11.347 -18.762 1.00 0.00 C ATOM 15 OG SER A 2 -8.223 -11.168 -19.462 1.00 0.00 O ATOM 0 H SER A 2 -7.570 -9.940 -17.844 1.00 0.00 H new ATOM 0 HA SER A 2 -10.463 -9.596 -18.066 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.446 -12.315 -18.262 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.277 -11.351 -19.466 1.00 0.00 H new ATOM 0 HG SER A 2 -8.111 -11.890 -20.115 1.00 0.00 H new ATOM 21 N PRO A 3 -9.171 -11.561 -15.674 1.00 0.00 N ATOM 22 CA PRO A 3 -9.456 -12.053 -14.336 1.00 0.00 C ATOM 23 C PRO A 3 -9.007 -11.067 -13.256 1.00 0.00 C ATOM 24 O PRO A 3 -8.015 -10.348 -13.425 1.00 0.00 O ATOM 25 CB PRO A 3 -8.645 -13.343 -14.269 1.00 0.00 C ATOM 26 CG PRO A 3 -7.465 -13.111 -15.156 1.00 0.00 C ATOM 27 CD PRO A 3 -7.855 -12.038 -16.146 1.00 0.00 C ATOM 0 HA PRO A 3 -10.522 -12.196 -14.158 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.333 -13.559 -13.247 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.232 -14.195 -14.610 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.600 -12.799 -14.571 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.186 -14.029 -15.673 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.123 -11.230 -16.165 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.917 -12.436 -17.159 1.00 0.00 H new ATOM 35 N PRO A 4 -9.732 -11.015 -12.133 1.00 0.00 N ATOM 36 CA PRO A 4 -9.413 -10.116 -11.023 1.00 0.00 C ATOM 37 C PRO A 4 -8.165 -10.560 -10.272 1.00 0.00 C ATOM 38 O PRO A 4 -7.738 -11.714 -10.382 1.00 0.00 O ATOM 39 CB PRO A 4 -10.644 -10.198 -10.108 1.00 0.00 C ATOM 40 CG PRO A 4 -11.672 -10.963 -10.879 1.00 0.00 C ATOM 41 CD PRO A 4 -10.919 -11.823 -11.847 1.00 0.00 C ATOM 0 HA PRO A 4 -9.202 -9.105 -11.371 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.403 -10.701 -9.172 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.008 -9.203 -9.851 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.284 -11.571 -10.213 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.347 -10.287 -11.403 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.658 -12.788 -11.414 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.499 -12.024 -12.747 1.00 0.00 H new ATOM 49 N LEU A 5 -7.570 -9.639 -9.526 1.00 0.00 N ATOM 50 CA LEU A 5 -6.418 -9.939 -8.719 1.00 0.00 C ATOM 51 C LEU A 5 -6.794 -10.911 -7.595 1.00 0.00 C ATOM 52 O LEU A 5 -7.953 -10.948 -7.172 1.00 0.00 O ATOM 53 CB LEU A 5 -5.844 -8.617 -8.207 1.00 0.00 C ATOM 54 CG LEU A 5 -6.143 -8.223 -6.766 1.00 0.00 C ATOM 55 CD1 LEU A 5 -5.100 -7.227 -6.310 1.00 0.00 C ATOM 56 CD2 LEU A 5 -7.531 -7.616 -6.636 1.00 0.00 C ATOM 0 H LEU A 5 -7.879 -8.669 -9.470 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.647 -10.443 -9.301 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.761 -8.654 -8.326 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.209 -7.820 -8.855 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.113 -9.116 -6.142 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.301 -6.936 -5.279 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.111 -7.681 -6.372 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.135 -6.345 -6.950 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.714 -7.346 -5.596 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.598 -6.725 -7.260 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.277 -8.342 -6.959 1.00 0.00 H new ATOM 68 N PRO A 6 -5.822 -11.713 -7.118 1.00 0.00 N ATOM 69 CA PRO A 6 -6.080 -12.844 -6.208 1.00 0.00 C ATOM 70 C PRO A 6 -6.974 -12.492 -5.021 1.00 0.00 C ATOM 71 O PRO A 6 -6.906 -11.388 -4.474 1.00 0.00 O ATOM 72 CB PRO A 6 -4.682 -13.237 -5.730 1.00 0.00 C ATOM 73 CG PRO A 6 -3.781 -12.827 -6.842 1.00 0.00 C ATOM 74 CD PRO A 6 -4.380 -11.570 -7.406 1.00 0.00 C ATOM 0 HA PRO A 6 -6.622 -13.641 -6.717 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.423 -12.730 -4.801 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.614 -14.308 -5.538 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.768 -12.650 -6.481 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.717 -13.606 -7.602 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.963 -10.680 -6.934 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.192 -11.481 -8.476 1.00 0.00 H new ATOM 82 N PRO A 7 -7.832 -13.440 -4.619 1.00 0.00 N ATOM 83 CA PRO A 7 -8.763 -13.256 -3.504 1.00 0.00 C ATOM 84 C PRO A 7 -8.034 -12.959 -2.201 1.00 0.00 C ATOM 85 O PRO A 7 -7.087 -13.658 -1.828 1.00 0.00 O ATOM 86 CB PRO A 7 -9.497 -14.599 -3.416 1.00 0.00 C ATOM 87 CG PRO A 7 -9.316 -15.220 -4.757 1.00 0.00 C ATOM 88 CD PRO A 7 -7.962 -14.774 -5.223 1.00 0.00 C ATOM 0 HA PRO A 7 -9.431 -12.409 -3.663 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.079 -15.227 -2.629 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.553 -14.458 -3.184 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -9.373 -16.307 -4.697 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.095 -14.898 -5.448 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.176 -15.449 -4.885 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.902 -14.733 -6.311 1.00 0.00 H new ATOM 96 N GLY A 8 -8.470 -11.916 -1.520 1.00 0.00 N ATOM 97 CA GLY A 8 -7.807 -11.499 -0.308 1.00 0.00 C ATOM 98 C GLY A 8 -7.104 -10.179 -0.497 1.00 0.00 C ATOM 99 O GLY A 8 -6.726 -9.522 0.469 1.00 0.00 O ATOM 0 H GLY A 8 -9.275 -11.348 -1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.536 -11.413 0.497 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.086 -12.258 -0.005 1.00 0.00 H new ATOM 103 N TRP A 9 -6.922 -9.790 -1.748 1.00 0.00 N ATOM 104 CA TRP A 9 -6.325 -8.505 -2.060 1.00 0.00 C ATOM 105 C TRP A 9 -7.406 -7.432 -2.092 1.00 0.00 C ATOM 106 O TRP A 9 -8.392 -7.556 -2.819 1.00 0.00 O ATOM 107 CB TRP A 9 -5.586 -8.565 -3.397 1.00 0.00 C ATOM 108 CG TRP A 9 -4.306 -9.340 -3.339 1.00 0.00 C ATOM 109 CD1 TRP A 9 -4.143 -10.682 -3.528 1.00 0.00 C ATOM 110 CD2 TRP A 9 -3.006 -8.814 -3.068 1.00 0.00 C ATOM 111 NE1 TRP A 9 -2.817 -11.019 -3.405 1.00 0.00 N ATOM 112 CE2 TRP A 9 -2.098 -9.888 -3.114 1.00 0.00 C ATOM 113 CE3 TRP A 9 -2.523 -7.535 -2.793 1.00 0.00 C ATOM 114 CZ2 TRP A 9 -0.732 -9.720 -2.893 1.00 0.00 C ATOM 115 CZ3 TRP A 9 -1.170 -7.369 -2.573 1.00 0.00 C ATOM 116 CH2 TRP A 9 -0.287 -8.455 -2.622 1.00 0.00 C ATOM 0 H TRP A 9 -7.180 -10.347 -2.563 1.00 0.00 H new ATOM 0 HA TRP A 9 -5.600 -8.254 -1.286 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -6.240 -9.014 -4.144 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -5.372 -7.550 -3.730 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.941 -11.378 -3.743 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.430 -11.957 -3.512 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -3.195 -6.690 -2.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.051 -10.557 -2.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.785 -6.383 -2.359 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.765 -8.291 -2.442 1.00 0.00 H new ATOM 127 N GLU A 10 -7.229 -6.394 -1.287 1.00 0.00 N ATOM 128 CA GLU A 10 -8.239 -5.359 -1.138 1.00 0.00 C ATOM 129 C GLU A 10 -7.728 -4.018 -1.662 1.00 0.00 C ATOM 130 O GLU A 10 -6.613 -3.605 -1.349 1.00 0.00 O ATOM 131 CB GLU A 10 -8.628 -5.258 0.340 1.00 0.00 C ATOM 132 CG GLU A 10 -9.736 -4.262 0.641 1.00 0.00 C ATOM 133 CD GLU A 10 -9.679 -3.747 2.065 1.00 0.00 C ATOM 134 OE1 GLU A 10 -9.277 -4.514 2.966 1.00 0.00 O ATOM 135 OE2 GLU A 10 -10.027 -2.575 2.298 1.00 0.00 O ATOM 0 H GLU A 10 -6.391 -6.247 -0.725 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.118 -5.622 -1.727 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.940 -6.243 0.687 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.744 -4.982 0.916 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.663 -3.422 -0.049 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.703 -4.735 0.467 1.00 0.00 H new ATOM 142 N GLU A 11 -8.539 -3.357 -2.477 1.00 0.00 N ATOM 143 CA GLU A 11 -8.180 -2.056 -3.025 1.00 0.00 C ATOM 144 C GLU A 11 -8.360 -0.966 -1.973 1.00 0.00 C ATOM 145 O GLU A 11 -9.484 -0.600 -1.626 1.00 0.00 O ATOM 146 CB GLU A 11 -9.034 -1.742 -4.253 1.00 0.00 C ATOM 147 CG GLU A 11 -8.274 -1.036 -5.362 1.00 0.00 C ATOM 148 CD GLU A 11 -9.027 -1.039 -6.675 1.00 0.00 C ATOM 149 OE1 GLU A 11 -10.227 -0.693 -6.678 1.00 0.00 O ATOM 150 OE2 GLU A 11 -8.423 -1.391 -7.711 1.00 0.00 O ATOM 0 H GLU A 11 -9.452 -3.701 -2.774 1.00 0.00 H new ATOM 0 HA GLU A 11 -7.132 -2.086 -3.323 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.448 -2.671 -4.644 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.876 -1.120 -3.949 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -8.075 -0.007 -5.063 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.307 -1.520 -5.500 1.00 0.00 H new ATOM 157 N LYS A 12 -7.251 -0.444 -1.480 1.00 0.00 N ATOM 158 CA LYS A 12 -7.275 0.536 -0.405 1.00 0.00 C ATOM 159 C LYS A 12 -6.452 1.760 -0.772 1.00 0.00 C ATOM 160 O LYS A 12 -5.257 1.654 -1.021 1.00 0.00 O ATOM 161 CB LYS A 12 -6.717 -0.089 0.872 1.00 0.00 C ATOM 162 CG LYS A 12 -7.729 -0.207 1.993 1.00 0.00 C ATOM 163 CD LYS A 12 -7.070 -0.654 3.284 1.00 0.00 C ATOM 164 CE LYS A 12 -8.085 -0.760 4.404 1.00 0.00 C ATOM 165 NZ LYS A 12 -8.632 -2.134 4.534 1.00 0.00 N ATOM 0 H LYS A 12 -6.316 -0.684 -1.809 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.307 0.846 -0.244 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.330 -1.081 0.640 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.874 0.509 1.219 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.219 0.754 2.146 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.505 -0.919 1.712 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.586 -1.619 3.134 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.289 0.054 3.562 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.619 -0.465 5.344 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.901 -0.061 4.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.888 -2.313 5.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.477 -2.229 3.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.914 -2.823 4.232 1.00 0.00 H new ATOM 179 N VAL A 13 -7.089 2.917 -0.815 1.00 0.00 N ATOM 180 CA VAL A 13 -6.373 4.157 -1.067 1.00 0.00 C ATOM 181 C VAL A 13 -5.753 4.669 0.235 1.00 0.00 C ATOM 182 O VAL A 13 -6.307 4.458 1.318 1.00 0.00 O ATOM 183 CB VAL A 13 -7.301 5.230 -1.701 1.00 0.00 C ATOM 184 CG1 VAL A 13 -7.791 6.230 -0.677 1.00 0.00 C ATOM 185 CG2 VAL A 13 -6.595 5.963 -2.823 1.00 0.00 C ATOM 0 H VAL A 13 -8.094 3.025 -0.680 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.577 3.957 -1.784 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.164 4.700 -2.103 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.436 6.962 -1.163 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.352 5.710 0.100 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.938 6.739 -0.229 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.266 6.708 -3.250 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.706 6.457 -2.432 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.304 5.252 -3.596 1.00 0.00 H new ATOM 195 N ASP A 14 -4.593 5.303 0.135 1.00 0.00 N ATOM 196 CA ASP A 14 -3.926 5.855 1.311 1.00 0.00 C ATOM 197 C ASP A 14 -4.335 7.310 1.523 1.00 0.00 C ATOM 198 O ASP A 14 -5.136 7.854 0.757 1.00 0.00 O ATOM 199 CB ASP A 14 -2.400 5.727 1.182 1.00 0.00 C ATOM 200 CG ASP A 14 -1.731 6.980 0.653 1.00 0.00 C ATOM 201 OD1 ASP A 14 -1.911 7.298 -0.537 1.00 0.00 O ATOM 202 OD2 ASP A 14 -1.016 7.649 1.426 1.00 0.00 O ATOM 0 H ASP A 14 -4.094 5.449 -0.743 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.238 5.282 2.184 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.980 5.485 2.158 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.168 4.893 0.519 1.00 0.00 H new ATOM 207 N ASN A 15 -3.793 7.929 2.564 1.00 0.00 N ATOM 208 CA ASN A 15 -4.130 9.304 2.919 1.00 0.00 C ATOM 209 C ASN A 15 -3.709 10.288 1.830 1.00 0.00 C ATOM 210 O ASN A 15 -4.368 11.307 1.624 1.00 0.00 O ATOM 211 CB ASN A 15 -3.479 9.695 4.254 1.00 0.00 C ATOM 212 CG ASN A 15 -2.041 9.224 4.371 1.00 0.00 C ATOM 213 OD1 ASN A 15 -1.771 8.028 4.493 1.00 0.00 O ATOM 214 ND2 ASN A 15 -1.106 10.157 4.344 1.00 0.00 N ATOM 0 H ASN A 15 -3.110 7.495 3.185 1.00 0.00 H new ATOM 0 HA ASN A 15 -5.214 9.354 3.021 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.511 10.779 4.364 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.062 9.274 5.073 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.123 9.897 4.426 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.367 11.138 4.242 1.00 0.00 H new ATOM 221 N LEU A 16 -2.620 9.984 1.134 1.00 0.00 N ATOM 222 CA LEU A 16 -2.132 10.854 0.071 1.00 0.00 C ATOM 223 C LEU A 16 -2.980 10.698 -1.187 1.00 0.00 C ATOM 224 O LEU A 16 -3.256 11.674 -1.889 1.00 0.00 O ATOM 225 CB LEU A 16 -0.667 10.550 -0.244 1.00 0.00 C ATOM 226 CG LEU A 16 0.330 11.646 0.143 1.00 0.00 C ATOM 227 CD1 LEU A 16 -0.221 13.025 -0.194 1.00 0.00 C ATOM 228 CD2 LEU A 16 0.675 11.554 1.621 1.00 0.00 C ATOM 0 H LEU A 16 -2.060 9.145 1.286 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.209 11.885 0.417 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.386 9.630 0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.575 10.360 -1.313 1.00 0.00 H new ATOM 0 HG LEU A 16 1.242 11.496 -0.435 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.505 13.786 0.090 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.413 13.088 -1.265 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.150 13.189 0.351 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.385 12.340 1.879 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.231 11.674 2.214 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.119 10.581 1.831 1.00 0.00 H new ATOM 240 N GLY A 17 -3.381 9.469 -1.477 1.00 0.00 N ATOM 241 CA GLY A 17 -4.272 9.234 -2.596 1.00 0.00 C ATOM 242 C GLY A 17 -3.786 8.144 -3.529 1.00 0.00 C ATOM 243 O GLY A 17 -4.132 8.131 -4.709 1.00 0.00 O ATOM 0 H GLY A 17 -3.107 8.633 -0.960 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.258 8.965 -2.217 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.389 10.160 -3.159 1.00 0.00 H new ATOM 247 N ARG A 18 -2.986 7.224 -3.009 1.00 0.00 N ATOM 248 CA ARG A 18 -2.500 6.109 -3.809 1.00 0.00 C ATOM 249 C ARG A 18 -3.267 4.845 -3.455 1.00 0.00 C ATOM 250 O ARG A 18 -3.103 4.289 -2.367 1.00 0.00 O ATOM 251 CB ARG A 18 -0.990 5.904 -3.614 1.00 0.00 C ATOM 252 CG ARG A 18 -0.228 7.205 -3.433 1.00 0.00 C ATOM 253 CD ARG A 18 1.045 7.011 -2.633 1.00 0.00 C ATOM 254 NE ARG A 18 0.858 7.404 -1.240 1.00 0.00 N ATOM 255 CZ ARG A 18 1.817 7.893 -0.461 1.00 0.00 C ATOM 256 NH1 ARG A 18 3.036 8.088 -0.942 1.00 0.00 N ATOM 257 NH2 ARG A 18 1.548 8.190 0.802 1.00 0.00 N ATOM 0 H ARG A 18 -2.661 7.227 -2.042 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.667 6.339 -4.861 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.826 5.270 -2.743 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.588 5.372 -4.476 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.018 7.620 -4.410 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.866 7.932 -2.929 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.352 5.966 -2.681 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.849 7.600 -3.075 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.073 7.296 -0.837 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.242 7.862 -1.915 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.768 8.464 -0.339 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.609 8.043 1.172 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.280 8.566 1.405 1.00 0.00 H new ATOM 271 N THR A 19 -4.141 4.434 -4.362 1.00 0.00 N ATOM 272 CA THR A 19 -4.942 3.236 -4.182 1.00 0.00 C ATOM 273 C THR A 19 -4.072 1.988 -4.280 1.00 0.00 C ATOM 274 O THR A 19 -3.830 1.469 -5.372 1.00 0.00 O ATOM 275 CB THR A 19 -6.064 3.155 -5.235 1.00 0.00 C ATOM 276 OG1 THR A 19 -6.337 4.457 -5.777 1.00 0.00 O ATOM 277 CG2 THR A 19 -7.332 2.585 -4.626 1.00 0.00 C ATOM 0 H THR A 19 -4.313 4.922 -5.241 1.00 0.00 H new ATOM 0 HA THR A 19 -5.391 3.289 -3.190 1.00 0.00 H new ATOM 0 HB THR A 19 -5.728 2.495 -6.035 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.050 4.390 -6.446 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.111 2.537 -5.387 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.134 1.583 -4.245 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.663 3.225 -3.808 1.00 0.00 H new ATOM 285 N TYR A 20 -3.598 1.520 -3.139 1.00 0.00 N ATOM 286 CA TYR A 20 -2.750 0.345 -3.092 1.00 0.00 C ATOM 287 C TYR A 20 -3.593 -0.908 -2.893 1.00 0.00 C ATOM 288 O TYR A 20 -4.815 -0.834 -2.756 1.00 0.00 O ATOM 289 CB TYR A 20 -1.703 0.479 -1.975 1.00 0.00 C ATOM 290 CG TYR A 20 -2.270 0.623 -0.575 1.00 0.00 C ATOM 291 CD1 TYR A 20 -2.649 -0.492 0.160 1.00 0.00 C ATOM 292 CD2 TYR A 20 -2.418 1.874 0.016 1.00 0.00 C ATOM 293 CE1 TYR A 20 -3.163 -0.365 1.435 1.00 0.00 C ATOM 294 CE2 TYR A 20 -2.929 2.006 1.293 1.00 0.00 C ATOM 295 CZ TYR A 20 -3.299 0.884 1.996 1.00 0.00 C ATOM 296 OH TYR A 20 -3.807 1.008 3.271 1.00 0.00 O ATOM 0 H TYR A 20 -3.788 1.939 -2.229 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.223 0.259 -4.042 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.055 -0.397 -1.999 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.077 1.345 -2.187 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.540 -1.475 -0.273 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.128 2.758 -0.533 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.457 -1.243 1.990 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.037 2.985 1.736 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.837 1.955 3.520 1.00 0.00 H new ATOM 306 N TYR A 21 -2.941 -2.056 -2.876 1.00 0.00 N ATOM 307 CA TYR A 21 -3.631 -3.316 -2.690 1.00 0.00 C ATOM 308 C TYR A 21 -3.157 -3.988 -1.413 1.00 0.00 C ATOM 309 O TYR A 21 -2.000 -4.392 -1.305 1.00 0.00 O ATOM 310 CB TYR A 21 -3.404 -4.228 -3.901 1.00 0.00 C ATOM 311 CG TYR A 21 -4.103 -3.744 -5.150 1.00 0.00 C ATOM 312 CD1 TYR A 21 -5.474 -3.909 -5.306 1.00 0.00 C ATOM 313 CD2 TYR A 21 -3.399 -3.112 -6.167 1.00 0.00 C ATOM 314 CE1 TYR A 21 -6.121 -3.458 -6.439 1.00 0.00 C ATOM 315 CE2 TYR A 21 -4.039 -2.658 -7.303 1.00 0.00 C ATOM 316 CZ TYR A 21 -5.399 -2.831 -7.434 1.00 0.00 C ATOM 317 OH TYR A 21 -6.043 -2.375 -8.563 1.00 0.00 O ATOM 0 H TYR A 21 -1.931 -2.140 -2.989 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.700 -3.125 -2.601 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.334 -4.302 -4.097 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.754 -5.232 -3.662 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.042 -4.398 -4.529 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.333 -2.973 -6.067 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -7.187 -3.595 -6.546 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.476 -2.170 -8.085 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.977 -2.173 -8.347 1.00 0.00 H new ATOM 327 N VAL A 22 -4.046 -4.085 -0.440 1.00 0.00 N ATOM 328 CA VAL A 22 -3.710 -4.713 0.822 1.00 0.00 C ATOM 329 C VAL A 22 -4.102 -6.185 0.809 1.00 0.00 C ATOM 330 O VAL A 22 -5.285 -6.536 0.826 1.00 0.00 O ATOM 331 CB VAL A 22 -4.354 -3.994 2.042 1.00 0.00 C ATOM 332 CG1 VAL A 22 -5.842 -3.732 1.836 1.00 0.00 C ATOM 333 CG2 VAL A 22 -4.129 -4.790 3.321 1.00 0.00 C ATOM 0 H VAL A 22 -5.003 -3.737 -0.501 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.629 -4.628 0.936 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.861 -3.026 2.137 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.248 -3.229 2.714 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.982 -3.101 0.958 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.361 -4.679 1.689 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.588 -4.268 4.160 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.578 -5.778 3.219 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.059 -4.895 3.501 1.00 0.00 H new ATOM 343 N ASN A 23 -3.099 -7.041 0.732 1.00 0.00 N ATOM 344 CA ASN A 23 -3.314 -8.473 0.832 1.00 0.00 C ATOM 345 C ASN A 23 -3.760 -8.818 2.249 1.00 0.00 C ATOM 346 O ASN A 23 -3.082 -8.488 3.203 1.00 0.00 O ATOM 347 CB ASN A 23 -2.026 -9.223 0.484 1.00 0.00 C ATOM 348 CG ASN A 23 -2.137 -10.715 0.714 1.00 0.00 C ATOM 349 OD1 ASN A 23 -1.742 -11.218 1.757 1.00 0.00 O ATOM 350 ND2 ASN A 23 -2.675 -11.433 -0.259 1.00 0.00 N ATOM 0 H ASN A 23 -2.125 -6.768 0.600 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.090 -8.774 0.128 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.774 -9.039 -0.560 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.207 -8.827 1.084 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.772 -12.443 -0.154 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.993 -10.976 -1.114 1.00 0.00 H new ATOM 357 N HIS A 24 -4.904 -9.459 2.390 1.00 0.00 N ATOM 358 CA HIS A 24 -5.454 -9.740 3.716 1.00 0.00 C ATOM 359 C HIS A 24 -4.683 -10.845 4.429 1.00 0.00 C ATOM 360 O HIS A 24 -4.690 -10.922 5.657 1.00 0.00 O ATOM 361 CB HIS A 24 -6.926 -10.137 3.613 1.00 0.00 C ATOM 362 CG HIS A 24 -7.852 -8.988 3.358 1.00 0.00 C ATOM 363 ND1 HIS A 24 -9.207 -9.150 3.187 1.00 0.00 N ATOM 364 CD2 HIS A 24 -7.616 -7.658 3.236 1.00 0.00 C ATOM 365 CE1 HIS A 24 -9.767 -7.976 2.971 1.00 0.00 C ATOM 366 NE2 HIS A 24 -8.823 -7.057 2.997 1.00 0.00 N ATOM 0 H HIS A 24 -5.473 -9.796 1.613 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.360 -8.825 4.300 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.039 -10.866 2.811 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.224 -10.631 4.538 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.658 -7.166 3.313 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.819 -7.798 2.802 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.968 -6.057 2.861 1.00 0.00 H new ATOM 375 N ASN A 25 -4.019 -11.693 3.658 1.00 0.00 N ATOM 376 CA ASN A 25 -3.337 -12.858 4.206 1.00 0.00 C ATOM 377 C ASN A 25 -2.071 -12.459 4.974 1.00 0.00 C ATOM 378 O ASN A 25 -1.885 -12.843 6.129 1.00 0.00 O ATOM 379 CB ASN A 25 -2.971 -13.810 3.068 1.00 0.00 C ATOM 380 CG ASN A 25 -3.679 -15.141 3.177 1.00 0.00 C ATOM 381 OD1 ASN A 25 -3.387 -15.951 4.055 1.00 0.00 O ATOM 382 ND2 ASN A 25 -4.617 -15.373 2.274 1.00 0.00 N ATOM 0 H ASN A 25 -3.937 -11.596 2.646 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.011 -13.351 4.906 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.223 -13.345 2.115 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.893 -13.974 3.068 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.132 -16.253 2.288 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.826 -14.671 1.564 1.00 0.00 H new ATOM 389 N ASN A 26 -1.205 -11.691 4.316 1.00 0.00 N ATOM 390 CA ASN A 26 0.080 -11.293 4.897 1.00 0.00 C ATOM 391 C ASN A 26 0.126 -9.786 5.170 1.00 0.00 C ATOM 392 O ASN A 26 1.051 -9.282 5.807 1.00 0.00 O ATOM 393 CB ASN A 26 1.213 -11.700 3.945 1.00 0.00 C ATOM 394 CG ASN A 26 2.591 -11.299 4.440 1.00 0.00 C ATOM 395 OD1 ASN A 26 3.256 -10.457 3.833 1.00 0.00 O ATOM 396 ND2 ASN A 26 3.028 -11.896 5.540 1.00 0.00 N ATOM 0 H ASN A 26 -1.369 -11.330 3.376 1.00 0.00 H new ATOM 0 HA ASN A 26 0.204 -11.802 5.853 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.187 -12.780 3.802 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.039 -11.245 2.970 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.948 -11.664 5.915 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.445 -12.587 6.011 1.00 0.00 H new ATOM 403 N ARG A 27 -0.898 -9.082 4.693 1.00 0.00 N ATOM 404 CA ARG A 27 -1.017 -7.625 4.832 1.00 0.00 C ATOM 405 C ARG A 27 0.115 -6.897 4.116 1.00 0.00 C ATOM 406 O ARG A 27 0.617 -5.874 4.585 1.00 0.00 O ATOM 407 CB ARG A 27 -1.103 -7.191 6.303 1.00 0.00 C ATOM 408 CG ARG A 27 -2.079 -8.007 7.137 1.00 0.00 C ATOM 409 CD ARG A 27 -3.459 -8.060 6.498 1.00 0.00 C ATOM 410 NE ARG A 27 -4.432 -7.232 7.207 1.00 0.00 N ATOM 411 CZ ARG A 27 -5.359 -7.715 8.033 1.00 0.00 C ATOM 412 NH1 ARG A 27 -5.392 -9.011 8.324 1.00 0.00 N ATOM 413 NH2 ARG A 27 -6.238 -6.894 8.592 1.00 0.00 N ATOM 0 H ARG A 27 -1.679 -9.508 4.193 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.954 -7.342 4.352 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.112 -7.263 6.750 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.396 -6.142 6.344 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.695 -9.020 7.259 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.156 -7.574 8.134 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.390 -7.728 5.462 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.809 -9.092 6.480 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.400 -6.223 7.061 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.705 -9.643 7.914 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.105 -9.374 8.957 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.203 -5.895 8.389 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.949 -7.262 9.225 1.00 0.00 H new ATOM 427 N SER A 28 0.502 -7.425 2.964 1.00 0.00 N ATOM 428 CA SER A 28 1.502 -6.786 2.127 1.00 0.00 C ATOM 429 C SER A 28 0.881 -5.594 1.396 1.00 0.00 C ATOM 430 O SER A 28 0.267 -5.747 0.340 1.00 0.00 O ATOM 431 CB SER A 28 2.068 -7.805 1.136 1.00 0.00 C ATOM 432 OG SER A 28 1.816 -9.132 1.585 1.00 0.00 O ATOM 0 H SER A 28 0.135 -8.299 2.588 1.00 0.00 H new ATOM 0 HA SER A 28 2.319 -6.417 2.747 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.618 -7.655 0.155 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.141 -7.652 1.021 1.00 0.00 H new ATOM 0 HG SER A 28 2.402 -9.338 2.343 1.00 0.00 H new ATOM 438 N THR A 29 1.025 -4.416 1.985 1.00 0.00 N ATOM 439 CA THR A 29 0.404 -3.208 1.467 1.00 0.00 C ATOM 440 C THR A 29 1.265 -2.536 0.390 1.00 0.00 C ATOM 441 O THR A 29 1.989 -1.581 0.667 1.00 0.00 O ATOM 442 CB THR A 29 0.159 -2.225 2.621 1.00 0.00 C ATOM 443 OG1 THR A 29 1.130 -2.444 3.653 1.00 0.00 O ATOM 444 CG2 THR A 29 -1.234 -2.404 3.201 1.00 0.00 C ATOM 0 H THR A 29 1.574 -4.272 2.833 1.00 0.00 H new ATOM 0 HA THR A 29 -0.542 -3.490 1.004 1.00 0.00 H new ATOM 0 HB THR A 29 0.248 -1.211 2.231 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.974 -1.815 4.388 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.382 -1.696 4.017 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.977 -2.224 2.424 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.343 -3.421 3.579 1.00 0.00 H new ATOM 452 N GLN A 30 1.191 -3.050 -0.831 1.00 0.00 N ATOM 453 CA GLN A 30 1.959 -2.497 -1.948 1.00 0.00 C ATOM 454 C GLN A 30 1.048 -1.714 -2.894 1.00 0.00 C ATOM 455 O GLN A 30 -0.139 -2.020 -3.004 1.00 0.00 O ATOM 456 CB GLN A 30 2.686 -3.613 -2.715 1.00 0.00 C ATOM 457 CG GLN A 30 1.838 -4.849 -2.982 1.00 0.00 C ATOM 458 CD GLN A 30 1.347 -4.915 -4.409 1.00 0.00 C ATOM 459 OE1 GLN A 30 0.533 -4.100 -4.836 1.00 0.00 O ATOM 460 NE2 GLN A 30 1.842 -5.881 -5.164 1.00 0.00 N ATOM 0 H GLN A 30 0.608 -3.850 -1.077 1.00 0.00 H new ATOM 0 HA GLN A 30 2.705 -1.815 -1.539 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.035 -3.214 -3.667 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.570 -3.909 -2.150 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.423 -5.742 -2.760 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.983 -4.852 -2.306 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.516 -6.539 -4.773 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.550 -5.968 -6.137 1.00 0.00 H new ATOM 469 N TRP A 31 1.594 -0.707 -3.577 1.00 0.00 N ATOM 470 CA TRP A 31 0.810 0.056 -4.546 1.00 0.00 C ATOM 471 C TRP A 31 1.273 -0.203 -5.980 1.00 0.00 C ATOM 472 O TRP A 31 1.186 0.683 -6.828 1.00 0.00 O ATOM 473 CB TRP A 31 0.864 1.576 -4.295 1.00 0.00 C ATOM 474 CG TRP A 31 1.725 2.041 -3.158 1.00 0.00 C ATOM 475 CD1 TRP A 31 3.055 1.811 -2.979 1.00 0.00 C ATOM 476 CD2 TRP A 31 1.317 2.874 -2.072 1.00 0.00 C ATOM 477 NE1 TRP A 31 3.492 2.419 -1.829 1.00 0.00 N ATOM 478 CE2 TRP A 31 2.443 3.086 -1.258 1.00 0.00 C ATOM 479 CE3 TRP A 31 0.106 3.453 -1.705 1.00 0.00 C ATOM 480 CZ2 TRP A 31 2.391 3.856 -0.101 1.00 0.00 C ATOM 481 CZ3 TRP A 31 0.055 4.220 -0.563 1.00 0.00 C ATOM 482 CH2 TRP A 31 1.191 4.415 0.229 1.00 0.00 C ATOM 0 H TRP A 31 2.563 -0.404 -3.479 1.00 0.00 H new ATOM 0 HA TRP A 31 -0.215 -0.289 -4.415 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.215 2.059 -5.207 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.152 1.928 -4.118 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.677 1.233 -3.646 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.442 2.380 -1.461 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.779 3.303 -2.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 3.267 4.006 0.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -0.879 4.679 -0.274 1.00 0.00 H new ATOM 0 HH2 TRP A 31 1.117 5.021 1.120 1.00 0.00 H new ATOM 493 N HIS A 32 1.768 -1.403 -6.269 1.00 0.00 N ATOM 494 CA HIS A 32 2.203 -1.708 -7.637 1.00 0.00 C ATOM 495 C HIS A 32 1.441 -2.893 -8.213 1.00 0.00 C ATOM 496 O HIS A 32 1.726 -3.338 -9.323 1.00 0.00 O ATOM 497 CB HIS A 32 3.722 -1.949 -7.729 1.00 0.00 C ATOM 498 CG HIS A 32 4.306 -2.778 -6.625 1.00 0.00 C ATOM 499 ND1 HIS A 32 4.310 -4.155 -6.629 1.00 0.00 N ATOM 500 CD2 HIS A 32 4.923 -2.407 -5.481 1.00 0.00 C ATOM 501 CE1 HIS A 32 4.897 -4.593 -5.530 1.00 0.00 C ATOM 502 NE2 HIS A 32 5.279 -3.552 -4.821 1.00 0.00 N ATOM 0 H HIS A 32 1.878 -2.164 -5.599 1.00 0.00 H new ATOM 0 HA HIS A 32 1.974 -0.827 -8.236 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.939 -2.435 -8.680 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.227 -0.983 -7.742 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.102 -1.395 -5.149 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.039 -5.629 -5.259 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.763 -3.592 -3.924 1.00 0.00 H new ATOM 511 N ARG A 33 0.469 -3.382 -7.442 1.00 0.00 N ATOM 512 CA ARG A 33 -0.384 -4.507 -7.833 1.00 0.00 C ATOM 513 C ARG A 33 0.401 -5.816 -7.911 1.00 0.00 C ATOM 514 O ARG A 33 1.508 -5.864 -8.439 1.00 0.00 O ATOM 515 CB ARG A 33 -1.089 -4.233 -9.170 1.00 0.00 C ATOM 516 CG ARG A 33 -2.358 -5.050 -9.361 1.00 0.00 C ATOM 517 CD ARG A 33 -3.167 -4.570 -10.555 1.00 0.00 C ATOM 518 NE ARG A 33 -2.426 -4.684 -11.811 1.00 0.00 N ATOM 519 CZ ARG A 33 -2.612 -3.880 -12.862 1.00 0.00 C ATOM 520 NH1 ARG A 33 -3.575 -2.963 -12.834 1.00 0.00 N ATOM 521 NH2 ARG A 33 -1.869 -4.022 -13.951 1.00 0.00 N ATOM 0 H ARG A 33 0.249 -3.005 -6.520 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.141 -4.614 -7.056 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.335 -3.173 -9.232 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.400 -4.449 -9.987 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.097 -6.099 -9.498 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.969 -4.988 -8.460 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.087 -5.151 -10.625 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.457 -3.531 -10.400 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.725 -5.421 -11.889 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.171 -2.874 -12.011 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.718 -2.349 -13.636 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.152 -4.747 -13.989 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.014 -3.406 -14.751 1.00 0.00 H new ATOM 535 N PRO A 34 -0.153 -6.898 -7.345 1.00 0.00 N ATOM 536 CA PRO A 34 0.451 -8.232 -7.426 1.00 0.00 C ATOM 537 C PRO A 34 0.289 -8.849 -8.814 1.00 0.00 C ATOM 538 O PRO A 34 -0.228 -9.959 -8.964 1.00 0.00 O ATOM 539 CB PRO A 34 -0.325 -9.035 -6.381 1.00 0.00 C ATOM 540 CG PRO A 34 -1.648 -8.358 -6.289 1.00 0.00 C ATOM 541 CD PRO A 34 -1.399 -6.901 -6.556 1.00 0.00 C ATOM 0 HA PRO A 34 1.526 -8.212 -7.248 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.434 -10.077 -6.683 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.188 -9.034 -5.419 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.347 -8.772 -7.016 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.090 -8.502 -5.303 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.223 -6.448 -7.107 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.288 -6.337 -5.630 1.00 0.00 H new ATOM 549 N SER A 35 0.730 -8.113 -9.822 1.00 0.00 N ATOM 550 CA SER A 35 0.626 -8.542 -11.202 1.00 0.00 C ATOM 551 C SER A 35 1.379 -7.571 -12.094 1.00 0.00 C ATOM 552 O SER A 35 1.934 -6.579 -11.615 1.00 0.00 O ATOM 553 CB SER A 35 -0.846 -8.603 -11.631 1.00 0.00 C ATOM 554 OG SER A 35 -1.339 -7.310 -11.957 1.00 0.00 O ATOM 0 H SER A 35 1.170 -7.201 -9.703 1.00 0.00 H new ATOM 0 HA SER A 35 1.061 -9.537 -11.297 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.950 -9.263 -12.492 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.445 -9.032 -10.827 1.00 0.00 H new ATOM 0 HG SER A 35 -1.046 -7.066 -12.860 1.00 0.00 H new ATOM 560 N LEU A 36 1.393 -7.859 -13.380 1.00 0.00 N ATOM 561 CA LEU A 36 1.923 -6.933 -14.360 1.00 0.00 C ATOM 562 C LEU A 36 0.763 -6.230 -15.050 1.00 0.00 C ATOM 563 O LEU A 36 0.891 -5.870 -16.238 1.00 0.00 O ATOM 564 CB LEU A 36 2.796 -7.667 -15.383 1.00 0.00 C ATOM 565 CG LEU A 36 4.198 -7.083 -15.608 1.00 0.00 C ATOM 566 CD1 LEU A 36 4.362 -6.641 -17.053 1.00 0.00 C ATOM 567 CD2 LEU A 36 4.473 -5.917 -14.665 1.00 0.00 C ATOM 568 OXT LEU A 36 -0.294 -6.067 -14.401 1.00 0.00 O ATOM 0 H LEU A 36 1.041 -8.732 -13.772 1.00 0.00 H new ATOM 0 HA LEU A 36 2.551 -6.195 -13.860 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.902 -8.704 -15.064 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.271 -7.679 -16.338 1.00 0.00 H new ATOM 0 HG LEU A 36 4.924 -7.867 -15.392 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.361 -6.229 -17.196 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.224 -7.497 -17.713 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.619 -5.879 -17.287 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.474 -5.527 -14.851 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.739 -5.130 -14.836 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.403 -6.260 -13.633 1.00 0.00 H new TER 580 LEU A 36