USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 18 ASN : amide:sc= 1.55 K(o=4.1,f=-7!) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 154:sc= 1.94 (180deg=0.481) USER MOD Set 1.3: A 35 SER OG : rot -136:sc= 0.564 USER MOD Set 2.1: A 23 ASN : amide:sc= 0.726 K(o=1.5,f=-2.2) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.748 K(o=1.5,f=-2.2!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.627 USER MOD Single : A 12 SER OG : rot 70:sc= 0.775 USER MOD Single : A 17 ASN : amide:sc= 0.834 K(o=0.83,f=-6.4!) USER MOD Single : A 19 ASN : amide:sc= -0.313! X(o=-0.31!,f=-0.045) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.083 F(o=-0.97,f=-0.083) USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= 2.97 (180deg=2.37) USER MOD Single : A 33 HIS : no HE2:sc= 0.196 K(o=0.2,f=-1.6) USER MOD Single : A 37 ASN : amide:sc= -0.507 K(o=-0.51,f=-1.6) USER MOD Single : A 38 TYR OH : rot -20:sc= 1.18 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 149:sc= 3.23 (180deg=0.709) USER MOD Single : A 48 TYR OH : rot -10:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 2.099 2.805 2.650 1.00 1.00 N ATOM 38 CA LEU A 3 2.035 3.764 1.561 1.00 1.00 C ATOM 39 C LEU A 3 2.596 3.208 0.244 1.00 1.00 C ATOM 40 O LEU A 3 3.352 2.231 0.225 1.00 1.00 O ATOM 41 CB LEU A 3 2.782 5.044 1.951 1.00 1.00 C ATOM 42 CG LEU A 3 2.253 5.739 3.219 1.00 1.00 C ATOM 43 CD1 LEU A 3 3.223 6.855 3.621 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.858 6.338 3.003 1.00 1.00 C ATOM 0 HA LEU A 3 0.981 3.984 1.389 1.00 1.00 H new ATOM 0 HB2 LEU A 3 3.835 4.803 2.098 1.00 1.00 H new ATOM 0 HB3 LEU A 3 2.729 5.747 1.119 1.00 1.00 H new ATOM 0 HG LEU A 3 2.178 4.990 4.007 1.00 1.00 H new ATOM 0 HD11 LEU A 3 2.854 7.352 4.519 1.00 1.00 H new ATOM 0 HD12 LEU A 3 4.206 6.428 3.820 1.00 1.00 H new ATOM 0 HD13 LEU A 3 3.299 7.580 2.811 1.00 1.00 H new ATOM 0 HD21 LEU A 3 0.522 6.819 3.922 1.00 1.00 H new ATOM 0 HD22 LEU A 3 0.899 7.076 2.202 1.00 1.00 H new ATOM 0 HD23 LEU A 3 0.160 5.546 2.732 1.00 1.00 H new ATOM 56 N CYS A 4 2.201 3.848 -0.855 1.00 1.00 N ATOM 57 CA CYS A 4 2.722 3.723 -2.209 1.00 1.00 C ATOM 58 C CYS A 4 2.785 5.152 -2.736 1.00 1.00 C ATOM 59 O CYS A 4 1.897 5.951 -2.424 1.00 1.00 O ATOM 60 CB CYS A 4 1.794 2.918 -3.125 1.00 1.00 C ATOM 61 SG CYS A 4 1.597 1.164 -2.753 1.00 1.00 S ATOM 0 H CYS A 4 1.441 4.527 -0.813 1.00 1.00 H new ATOM 0 HA CYS A 4 3.681 3.205 -2.195 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.808 3.382 -3.101 1.00 1.00 H new ATOM 0 HB3 CYS A 4 2.164 3.008 -4.146 1.00 1.00 H new ATOM 66 N GLU A 5 3.821 5.480 -3.510 1.00 1.00 N ATOM 67 CA GLU A 5 3.952 6.787 -4.131 1.00 1.00 C ATOM 68 C GLU A 5 3.065 6.870 -5.372 1.00 1.00 C ATOM 69 O GLU A 5 2.878 5.870 -6.062 1.00 1.00 O ATOM 70 CB GLU A 5 5.409 7.030 -4.550 1.00 1.00 C ATOM 71 CG GLU A 5 6.344 7.132 -3.340 1.00 1.00 C ATOM 72 CD GLU A 5 7.789 7.417 -3.737 1.00 1.00 C ATOM 73 OE1 GLU A 5 8.060 7.724 -4.894 1.00 1.00 O ATOM 74 OE2 GLU A 5 8.709 7.314 -2.741 1.00 1.00 O ATOM 0 H GLU A 5 4.589 4.843 -3.720 1.00 1.00 H new ATOM 0 HA GLU A 5 3.646 7.543 -3.407 1.00 1.00 H new ATOM 0 HB2 GLU A 5 5.741 6.218 -5.197 1.00 1.00 H new ATOM 0 HB3 GLU A 5 5.470 7.948 -5.134 1.00 1.00 H new ATOM 0 HG2 GLU A 5 5.990 7.922 -2.678 1.00 1.00 H new ATOM 0 HG3 GLU A 5 6.303 6.201 -2.775 1.00 1.00 H new ATOM 82 N ARG A 6 2.563 8.069 -5.675 1.00 1.00 N ATOM 83 CA ARG A 6 1.905 8.374 -6.939 1.00 1.00 C ATOM 84 C ARG A 6 2.526 9.681 -7.445 1.00 1.00 C ATOM 85 O ARG A 6 2.025 10.755 -7.111 1.00 1.00 O ATOM 86 CB ARG A 6 0.377 8.461 -6.764 1.00 1.00 C ATOM 87 CG ARG A 6 -0.366 7.966 -8.005 1.00 1.00 C ATOM 88 CD ARG A 6 -1.861 8.293 -7.944 1.00 1.00 C ATOM 89 NE ARG A 6 -2.095 9.677 -8.377 1.00 1.00 N ATOM 90 CZ ARG A 6 -3.107 10.473 -8.012 1.00 1.00 C ATOM 91 NH1 ARG A 6 -4.079 10.035 -7.209 1.00 1.00 N ATOM 92 NH2 ARG A 6 -3.134 11.736 -8.426 1.00 1.00 N ATOM 0 H ARG A 6 2.605 8.864 -5.037 1.00 1.00 H new ATOM 0 HA ARG A 6 2.058 7.584 -7.674 1.00 1.00 H new ATOM 0 HB2 ARG A 6 0.076 7.869 -5.900 1.00 1.00 H new ATOM 0 HB3 ARG A 6 0.093 9.493 -6.558 1.00 1.00 H new ATOM 0 HG2 ARG A 6 0.069 8.422 -8.894 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -0.234 6.888 -8.102 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -2.417 7.606 -8.581 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -2.230 8.155 -6.928 1.00 1.00 H new ATOM 0 HE ARG A 6 -1.414 10.073 -9.025 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -4.060 9.076 -6.861 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -4.841 10.659 -6.943 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -2.386 12.094 -9.019 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -3.903 12.347 -8.151 1.00 1.00 H new ATOM 106 N PRO A 7 3.641 9.615 -8.196 1.00 1.00 N ATOM 107 CA PRO A 7 4.336 10.789 -8.709 1.00 1.00 C ATOM 108 C PRO A 7 3.381 11.767 -9.392 1.00 1.00 C ATOM 109 O PRO A 7 3.404 12.964 -9.108 1.00 1.00 O ATOM 110 CB PRO A 7 5.405 10.249 -9.665 1.00 1.00 C ATOM 111 CG PRO A 7 5.725 8.881 -9.066 1.00 1.00 C ATOM 112 CD PRO A 7 4.363 8.406 -8.561 1.00 1.00 C ATOM 0 HA PRO A 7 4.788 11.369 -7.904 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.032 10.168 -10.686 1.00 1.00 H new ATOM 0 HB3 PRO A 7 6.284 10.893 -9.697 1.00 1.00 H new ATOM 0 HG2 PRO A 7 6.140 8.201 -9.810 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.453 8.953 -8.258 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.831 7.849 -9.332 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.472 7.740 -7.705 1.00 1.00 H new ATOM 120 N SER A 8 2.509 11.258 -10.266 1.00 1.00 N ATOM 121 CA SER A 8 1.433 12.066 -10.805 1.00 1.00 C ATOM 122 C SER A 8 0.396 12.298 -9.703 1.00 1.00 C ATOM 123 O SER A 8 -0.633 11.618 -9.647 1.00 1.00 O ATOM 124 CB SER A 8 0.832 11.337 -12.014 1.00 1.00 C ATOM 125 OG SER A 8 1.874 10.868 -12.849 1.00 1.00 O ATOM 0 H SER A 8 2.533 10.297 -10.608 1.00 1.00 H new ATOM 0 HA SER A 8 1.794 13.038 -11.140 1.00 1.00 H new ATOM 0 HB2 SER A 8 0.216 10.502 -11.679 1.00 1.00 H new ATOM 0 HB3 SER A 8 0.181 12.010 -12.571 1.00 1.00 H new ATOM 0 HG SER A 8 1.490 10.401 -13.620 1.00 1.00 H new ATOM 131 N GLY A 9 0.642 13.283 -8.840 1.00 1.00 N ATOM 132 CA GLY A 9 -0.262 13.634 -7.767 1.00 1.00 C ATOM 133 C GLY A 9 -1.308 14.575 -8.346 1.00 1.00 C ATOM 134 O GLY A 9 -2.208 14.146 -9.065 1.00 1.00 O ATOM 0 H GLY A 9 1.483 13.859 -8.874 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.734 12.742 -7.355 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.278 14.115 -6.951 1.00 1.00 H new ATOM 138 N THR A 10 -1.164 15.858 -8.036 1.00 1.00 N ATOM 139 CA THR A 10 -1.899 16.955 -8.644 1.00 1.00 C ATOM 140 C THR A 10 -0.827 17.766 -9.365 1.00 1.00 C ATOM 141 O THR A 10 -0.603 17.637 -10.569 1.00 1.00 O ATOM 142 CB THR A 10 -2.591 17.787 -7.544 1.00 1.00 C ATOM 143 OG1 THR A 10 -1.728 17.943 -6.425 1.00 1.00 O ATOM 144 CG2 THR A 10 -3.875 17.131 -7.049 1.00 1.00 C ATOM 0 H THR A 10 -0.504 16.173 -7.325 1.00 1.00 H new ATOM 0 HA THR A 10 -2.685 16.628 -9.325 1.00 1.00 H new ATOM 0 HB THR A 10 -2.830 18.752 -7.992 1.00 1.00 H new ATOM 0 HG1 THR A 10 -2.179 18.474 -5.736 1.00 1.00 H new ATOM 0 HG21 THR A 10 -4.327 17.753 -6.276 1.00 1.00 H new ATOM 0 HG22 THR A 10 -4.572 17.022 -7.880 1.00 1.00 H new ATOM 0 HG23 THR A 10 -3.646 16.148 -6.637 1.00 1.00 H new ATOM 152 N TRP A 11 -0.098 18.519 -8.547 1.00 1.00 N ATOM 153 CA TRP A 11 1.097 19.269 -8.855 1.00 1.00 C ATOM 154 C TRP A 11 2.210 18.297 -9.236 1.00 1.00 C ATOM 155 O TRP A 11 3.158 18.075 -8.487 1.00 1.00 O ATOM 156 CB TRP A 11 1.415 20.050 -7.584 1.00 1.00 C ATOM 157 CG TRP A 11 2.585 20.971 -7.560 1.00 1.00 C ATOM 158 CD1 TRP A 11 3.498 21.204 -8.531 1.00 1.00 C ATOM 159 CD2 TRP A 11 2.977 21.791 -6.435 1.00 1.00 C ATOM 160 NE1 TRP A 11 4.429 22.114 -8.076 1.00 1.00 N ATOM 161 CE2 TRP A 11 4.127 22.541 -6.797 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.462 21.968 -5.138 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.728 23.445 -5.911 1.00 1.00 C ATOM 164 CZ3 TRP A 11 3.071 22.850 -4.236 1.00 1.00 C ATOM 165 CH2 TRP A 11 4.227 23.550 -4.602 1.00 1.00 C ATOM 0 H TRP A 11 -0.359 18.623 -7.567 1.00 1.00 H new ATOM 0 HA TRP A 11 0.980 19.950 -9.698 1.00 1.00 H new ATOM 0 HB2 TRP A 11 0.532 20.638 -7.333 1.00 1.00 H new ATOM 0 HB3 TRP A 11 1.554 19.325 -6.782 1.00 1.00 H new ATOM 0 HD1 TRP A 11 3.498 20.748 -9.510 1.00 1.00 H new ATOM 0 HE1 TRP A 11 5.236 22.431 -8.614 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.585 21.416 -4.833 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 5.563 24.052 -6.229 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 2.647 22.991 -3.253 1.00 1.00 H new ATOM 0 HH2 TRP A 11 4.734 24.171 -3.878 1.00 1.00 H new ATOM 176 N SER A 12 2.117 17.731 -10.432 1.00 1.00 N ATOM 177 CA SER A 12 2.977 16.637 -10.839 1.00 1.00 C ATOM 178 C SER A 12 4.245 17.230 -11.452 1.00 1.00 C ATOM 179 O SER A 12 4.497 17.071 -12.644 1.00 1.00 O ATOM 180 CB SER A 12 2.196 15.776 -11.837 1.00 1.00 C ATOM 181 OG SER A 12 0.961 15.369 -11.264 1.00 1.00 O ATOM 0 H SER A 12 1.444 18.019 -11.143 1.00 1.00 H new ATOM 0 HA SER A 12 3.274 16.006 -10.001 1.00 1.00 H new ATOM 0 HB2 SER A 12 2.014 16.340 -12.752 1.00 1.00 H new ATOM 0 HB3 SER A 12 2.784 14.901 -12.114 1.00 1.00 H new ATOM 0 HG SER A 12 0.370 16.146 -11.175 1.00 1.00 H new ATOM 187 N GLY A 13 5.016 17.959 -10.637 1.00 1.00 N ATOM 188 CA GLY A 13 6.134 18.748 -11.127 1.00 1.00 C ATOM 189 C GLY A 13 7.064 19.238 -10.019 1.00 1.00 C ATOM 190 O GLY A 13 7.052 18.731 -8.893 1.00 1.00 O ATOM 0 H GLY A 13 4.878 18.014 -9.628 1.00 1.00 H new ATOM 0 HA2 GLY A 13 6.708 18.150 -11.835 1.00 1.00 H new ATOM 0 HA3 GLY A 13 5.749 19.608 -11.675 1.00 1.00 H new ATOM 194 N VAL A 14 7.892 20.227 -10.378 1.00 1.00 N ATOM 195 CA VAL A 14 8.853 20.855 -9.486 1.00 1.00 C ATOM 196 C VAL A 14 8.086 21.527 -8.348 1.00 1.00 C ATOM 197 O VAL A 14 7.108 22.231 -8.595 1.00 1.00 O ATOM 198 CB VAL A 14 9.730 21.861 -10.252 1.00 1.00 C ATOM 199 CG1 VAL A 14 10.785 22.495 -9.336 1.00 1.00 C ATOM 200 CG2 VAL A 14 10.450 21.184 -11.429 1.00 1.00 C ATOM 0 H VAL A 14 7.906 20.616 -11.321 1.00 1.00 H new ATOM 0 HA VAL A 14 9.526 20.105 -9.070 1.00 1.00 H new ATOM 0 HB VAL A 14 9.062 22.637 -10.627 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.387 23.200 -9.908 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.290 23.020 -8.519 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.429 21.716 -8.928 1.00 1.00 H new ATOM 0 HG21 VAL A 14 11.062 21.919 -11.952 1.00 1.00 H new ATOM 0 HG22 VAL A 14 11.086 20.382 -11.054 1.00 1.00 H new ATOM 0 HG23 VAL A 14 9.713 20.770 -12.117 1.00 1.00 H new ATOM 210 N CYS A 15 8.523 21.293 -7.111 1.00 1.00 N ATOM 211 CA CYS A 15 7.784 21.662 -5.912 1.00 1.00 C ATOM 212 C CYS A 15 8.264 22.949 -5.252 1.00 1.00 C ATOM 213 O CYS A 15 7.464 23.668 -4.661 1.00 1.00 O ATOM 214 CB CYS A 15 7.859 20.535 -4.887 1.00 1.00 C ATOM 215 SG CYS A 15 9.326 20.557 -3.837 1.00 1.00 S ATOM 0 H CYS A 15 9.413 20.835 -6.915 1.00 1.00 H new ATOM 0 HA CYS A 15 6.760 21.836 -6.243 1.00 1.00 H new ATOM 0 HB2 CYS A 15 6.975 20.583 -4.251 1.00 1.00 H new ATOM 0 HB3 CYS A 15 7.822 19.582 -5.414 1.00 1.00 H new ATOM 220 N GLY A 16 9.574 23.202 -5.225 1.00 1.00 N ATOM 221 CA GLY A 16 10.129 24.277 -4.414 1.00 1.00 C ATOM 222 C GLY A 16 10.100 23.956 -2.908 1.00 1.00 C ATOM 223 O GLY A 16 11.113 24.128 -2.235 1.00 1.00 O ATOM 0 H GLY A 16 10.267 22.675 -5.757 1.00 1.00 H new ATOM 0 HA2 GLY A 16 11.157 24.466 -4.722 1.00 1.00 H new ATOM 0 HA3 GLY A 16 9.568 25.193 -4.598 1.00 1.00 H new ATOM 227 N ASN A 17 8.958 23.508 -2.363 1.00 1.00 N ATOM 228 CA ASN A 17 8.725 23.366 -0.929 1.00 1.00 C ATOM 229 C ASN A 17 7.851 22.151 -0.581 1.00 1.00 C ATOM 230 O ASN A 17 6.759 21.967 -1.123 1.00 1.00 O ATOM 231 CB ASN A 17 8.074 24.646 -0.399 1.00 1.00 C ATOM 232 CG ASN A 17 7.788 24.519 1.092 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.699 24.114 1.484 1.00 1.00 O ATOM 234 ND2 ASN A 17 8.769 24.821 1.936 1.00 1.00 N ATOM 0 H ASN A 17 8.155 23.229 -2.927 1.00 1.00 H new ATOM 0 HA ASN A 17 9.692 23.201 -0.454 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.731 25.497 -0.578 1.00 1.00 H new ATOM 0 HB3 ASN A 17 7.147 24.840 -0.938 1.00 1.00 H new ATOM 0 HD21 ASN A 17 8.627 24.718 2.941 1.00 1.00 H new ATOM 0 HD22 ASN A 17 9.664 25.156 1.579 1.00 1.00 H new ATOM 241 N ASN A 18 8.327 21.349 0.380 1.00 1.00 N ATOM 242 CA ASN A 18 7.673 20.163 0.910 1.00 1.00 C ATOM 243 C ASN A 18 6.264 20.430 1.420 1.00 1.00 C ATOM 244 O ASN A 18 5.311 19.797 0.985 1.00 1.00 O ATOM 245 CB ASN A 18 8.542 19.602 2.038 1.00 1.00 C ATOM 246 CG ASN A 18 8.030 18.243 2.484 1.00 1.00 C ATOM 247 OD1 ASN A 18 7.158 18.144 3.344 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.532 17.170 1.893 1.00 1.00 N ATOM 0 H ASN A 18 9.227 21.526 0.827 1.00 1.00 H new ATOM 0 HA ASN A 18 7.568 19.445 0.096 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.574 19.514 1.699 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.541 20.292 2.882 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.195 16.242 2.150 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.255 17.271 1.181 1.00 1.00 H new ATOM 255 N ASN A 19 6.159 21.331 2.389 1.00 1.00 N ATOM 256 CA ASN A 19 4.908 21.695 3.051 1.00 1.00 C ATOM 257 C ASN A 19 3.829 22.100 2.044 1.00 1.00 C ATOM 258 O ASN A 19 2.675 21.693 2.188 1.00 1.00 O ATOM 259 CB ASN A 19 5.130 22.805 4.086 1.00 1.00 C ATOM 260 CG ASN A 19 4.038 22.866 5.159 1.00 1.00 C ATOM 261 OD1 ASN A 19 4.345 23.087 6.324 1.00 1.00 O ATOM 262 ND2 ASN A 19 2.765 22.663 4.823 1.00 1.00 N ATOM 0 H ASN A 19 6.964 21.845 2.748 1.00 1.00 H new ATOM 0 HA ASN A 19 4.553 20.807 3.575 1.00 1.00 H new ATOM 0 HB2 ASN A 19 6.095 22.653 4.569 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.178 23.765 3.573 1.00 1.00 H new ATOM 0 HD21 ASN A 19 2.038 22.691 5.538 1.00 1.00 H new ATOM 0 HD22 ASN A 19 2.517 22.480 3.851 1.00 1.00 H new ATOM 269 N ALA A 20 4.178 22.923 1.054 1.00 1.00 N ATOM 270 CA ALA A 20 3.223 23.330 0.030 1.00 1.00 C ATOM 271 C ALA A 20 2.734 22.096 -0.724 1.00 1.00 C ATOM 272 O ALA A 20 1.530 21.856 -0.804 1.00 1.00 O ATOM 273 CB ALA A 20 3.844 24.346 -0.930 1.00 1.00 C ATOM 0 H ALA A 20 5.112 23.318 0.942 1.00 1.00 H new ATOM 0 HA ALA A 20 2.374 23.815 0.511 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.109 24.632 -1.683 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.155 25.230 -0.373 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.711 23.902 -1.419 1.00 1.00 H new ATOM 279 N CYS A 21 3.679 21.312 -1.258 1.00 1.00 N ATOM 280 CA CYS A 21 3.372 20.094 -2.001 1.00 1.00 C ATOM 281 C CYS A 21 2.436 19.186 -1.195 1.00 1.00 C ATOM 282 O CYS A 21 1.375 18.783 -1.667 1.00 1.00 O ATOM 283 CB CYS A 21 4.668 19.354 -2.337 1.00 1.00 C ATOM 284 SG CYS A 21 4.441 17.624 -2.810 1.00 1.00 S ATOM 0 H CYS A 21 4.677 21.509 -1.184 1.00 1.00 H new ATOM 0 HA CYS A 21 2.865 20.368 -2.926 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.170 19.877 -3.151 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.331 19.397 -1.473 1.00 1.00 H new ATOM 289 N LYS A 22 2.845 18.901 0.043 1.00 1.00 N ATOM 290 CA LYS A 22 2.125 18.127 1.042 1.00 1.00 C ATOM 291 C LYS A 22 0.684 18.595 1.150 1.00 1.00 C ATOM 292 O LYS A 22 -0.243 17.828 0.875 1.00 1.00 O ATOM 293 CB LYS A 22 2.878 18.265 2.377 1.00 1.00 C ATOM 294 CG LYS A 22 2.185 17.627 3.593 1.00 1.00 C ATOM 295 CD LYS A 22 2.948 17.871 4.912 1.00 1.00 C ATOM 296 CE LYS A 22 4.484 17.873 4.820 1.00 1.00 C ATOM 297 NZ LYS A 22 5.047 16.620 4.280 1.00 1.00 N ATOM 0 H LYS A 22 3.746 19.228 0.391 1.00 1.00 H new ATOM 0 HA LYS A 22 2.085 17.076 0.757 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.865 17.817 2.266 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.030 19.325 2.581 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.176 18.029 3.683 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.087 16.554 3.428 1.00 1.00 H new ATOM 0 HD2 LYS A 22 2.628 18.830 5.320 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.649 17.105 5.627 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.800 18.704 4.190 1.00 1.00 H new ATOM 0 HE3 LYS A 22 4.899 18.049 5.813 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 5.968 16.815 3.839 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 5.171 15.934 5.052 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 4.399 16.227 3.568 1.00 1.00 H new ATOM 311 N ASN A 23 0.524 19.848 1.587 1.00 1.00 N ATOM 312 CA ASN A 23 -0.782 20.444 1.775 1.00 1.00 C ATOM 313 C ASN A 23 -1.585 20.253 0.502 1.00 1.00 C ATOM 314 O ASN A 23 -2.584 19.544 0.512 1.00 1.00 O ATOM 315 CB ASN A 23 -0.641 21.932 2.134 1.00 1.00 C ATOM 316 CG ASN A 23 -1.944 22.723 1.980 1.00 1.00 C ATOM 317 OD1 ASN A 23 -3.042 22.218 2.200 1.00 1.00 O ATOM 318 ND2 ASN A 23 -1.838 23.988 1.586 1.00 1.00 N ATOM 0 H ASN A 23 1.301 20.468 1.817 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.304 19.961 2.601 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.292 22.018 3.163 1.00 1.00 H new ATOM 0 HB3 ASN A 23 0.124 22.380 1.500 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.676 24.555 1.462 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -0.918 24.391 1.408 1.00 1.00 H new ATOM 325 N GLN A 24 -1.124 20.838 -0.604 1.00 1.00 N ATOM 326 CA GLN A 24 -1.872 20.810 -1.846 1.00 1.00 C ATOM 327 C GLN A 24 -2.290 19.391 -2.220 1.00 1.00 C ATOM 328 O GLN A 24 -3.451 19.180 -2.560 1.00 1.00 O ATOM 329 CB GLN A 24 -1.082 21.486 -2.968 1.00 1.00 C ATOM 330 CG GLN A 24 -1.011 23.001 -2.726 1.00 1.00 C ATOM 331 CD GLN A 24 -0.207 23.747 -3.785 1.00 1.00 C ATOM 332 OE1 GLN A 24 -0.302 23.328 -5.043 1.00 1.00 O flip ATOM 333 NE2 GLN A 24 0.497 24.702 -3.474 1.00 1.00 N flip ATOM 0 H GLN A 24 -0.235 21.335 -0.658 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.791 21.378 -1.698 1.00 1.00 H new ATOM 0 HB2 GLN A 24 -0.076 21.070 -3.016 1.00 1.00 H new ATOM 0 HB3 GLN A 24 -1.556 21.285 -3.929 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -2.023 23.405 -2.698 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -0.567 23.185 -1.747 1.00 1.00 H new ATOM 0 HE21 GLN A 24 0.550 25.001 -2.500 1.00 1.00 H new ATOM 0 HE22 GLN A 24 1.029 25.197 -4.189 1.00 1.00 H new ATOM 342 N CYS A 25 -1.387 18.410 -2.128 1.00 1.00 N ATOM 343 CA CYS A 25 -1.762 17.042 -2.446 1.00 1.00 C ATOM 344 C CYS A 25 -2.930 16.562 -1.588 1.00 1.00 C ATOM 345 O CYS A 25 -3.981 16.216 -2.129 1.00 1.00 O ATOM 346 CB CYS A 25 -0.607 16.055 -2.299 1.00 1.00 C ATOM 347 SG CYS A 25 -1.178 14.444 -2.885 1.00 1.00 S ATOM 0 H CYS A 25 -0.416 18.538 -1.843 1.00 1.00 H new ATOM 0 HA CYS A 25 -2.060 17.066 -3.494 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.255 16.388 -2.877 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.289 15.992 -1.258 1.00 1.00 H new ATOM 352 N ILE A 26 -2.746 16.520 -0.260 1.00 1.00 N ATOM 353 CA ILE A 26 -3.731 15.882 0.617 1.00 1.00 C ATOM 354 C ILE A 26 -4.976 16.763 0.796 1.00 1.00 C ATOM 355 O ILE A 26 -6.019 16.307 1.275 1.00 1.00 O ATOM 356 CB ILE A 26 -3.090 15.445 1.950 1.00 1.00 C ATOM 357 CG1 ILE A 26 -2.890 16.611 2.928 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.771 14.707 1.687 1.00 1.00 C ATOM 359 CD1 ILE A 26 -2.144 16.209 4.204 1.00 1.00 C ATOM 0 H ILE A 26 -1.938 16.914 0.221 1.00 1.00 H new ATOM 0 HA ILE A 26 -4.080 14.968 0.136 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.788 14.762 2.434 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.337 17.406 2.427 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.863 17.021 3.198 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.328 14.404 2.636 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -1.963 13.824 1.078 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -1.083 15.368 1.160 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -2.036 17.079 4.852 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -2.707 15.435 4.726 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -1.157 15.826 3.943 1.00 1.00 H new ATOM 371 N ASN A 27 -4.864 18.037 0.414 1.00 1.00 N ATOM 372 CA ASN A 27 -5.940 19.007 0.449 1.00 1.00 C ATOM 373 C ASN A 27 -6.809 18.841 -0.798 1.00 1.00 C ATOM 374 O ASN A 27 -7.994 18.530 -0.667 1.00 1.00 O ATOM 375 CB ASN A 27 -5.314 20.398 0.574 1.00 1.00 C ATOM 376 CG ASN A 27 -6.303 21.519 0.851 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.464 21.459 0.465 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.829 22.557 1.533 1.00 1.00 N ATOM 0 H ASN A 27 -3.990 18.426 0.062 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.598 18.859 1.305 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.575 20.378 1.375 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.778 20.624 -0.348 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.439 23.344 1.754 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.855 22.566 1.836 1.00 1.00 H new ATOM 385 N LEU A 28 -6.225 18.978 -1.994 1.00 1.00 N ATOM 386 CA LEU A 28 -6.968 18.891 -3.245 1.00 1.00 C ATOM 387 C LEU A 28 -7.429 17.453 -3.488 1.00 1.00 C ATOM 388 O LEU A 28 -8.633 17.207 -3.531 1.00 1.00 O ATOM 389 CB LEU A 28 -6.136 19.421 -4.422 1.00 1.00 C ATOM 390 CG LEU A 28 -6.181 20.950 -4.584 1.00 1.00 C ATOM 391 CD1 LEU A 28 -5.719 21.718 -3.341 1.00 1.00 C ATOM 392 CD2 LEU A 28 -5.303 21.348 -5.776 1.00 1.00 C ATOM 0 H LEU A 28 -5.227 19.152 -2.116 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.853 19.523 -3.166 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -5.100 19.111 -4.289 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -6.492 18.958 -5.342 1.00 1.00 H new ATOM 0 HG LEU A 28 -7.225 21.219 -4.744 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -5.779 22.789 -3.532 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -6.360 21.464 -2.497 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -4.689 21.448 -3.108 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -5.327 22.431 -5.900 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -4.277 21.026 -5.596 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -5.679 20.870 -6.681 1.00 1.00 H new ATOM 404 N GLU A 29 -6.500 16.497 -3.631 1.00 1.00 N ATOM 405 CA GLU A 29 -6.890 15.090 -3.645 1.00 1.00 C ATOM 406 C GLU A 29 -6.855 14.590 -2.204 1.00 1.00 C ATOM 407 O GLU A 29 -6.716 15.389 -1.284 1.00 1.00 O ATOM 408 CB GLU A 29 -6.084 14.264 -4.664 1.00 1.00 C ATOM 409 CG GLU A 29 -4.569 14.183 -4.444 1.00 1.00 C ATOM 410 CD GLU A 29 -3.889 13.389 -5.556 1.00 1.00 C ATOM 411 OE1 GLU A 29 -4.522 12.539 -6.189 1.00 1.00 O ATOM 412 OE2 GLU A 29 -2.582 13.681 -5.787 1.00 1.00 O ATOM 0 H GLU A 29 -5.500 16.670 -3.736 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.909 14.966 -4.011 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.481 13.249 -4.669 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -6.262 14.681 -5.655 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -4.151 15.189 -4.404 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -4.364 13.714 -3.482 1.00 1.00 H new ATOM 420 N LYS A 30 -7.077 13.297 -1.977 1.00 1.00 N ATOM 421 CA LYS A 30 -7.283 12.724 -0.647 1.00 1.00 C ATOM 422 C LYS A 30 -6.153 11.778 -0.239 1.00 1.00 C ATOM 423 O LYS A 30 -6.319 10.982 0.683 1.00 1.00 O ATOM 424 CB LYS A 30 -8.700 12.147 -0.528 1.00 1.00 C ATOM 425 CG LYS A 30 -9.729 13.290 -0.451 1.00 1.00 C ATOM 426 CD LYS A 30 -9.739 13.980 0.931 1.00 1.00 C ATOM 427 CE LYS A 30 -9.856 15.514 0.850 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.601 16.169 0.419 1.00 1.00 N ATOM 0 H LYS A 30 -7.120 12.605 -2.725 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.226 13.518 0.097 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -8.915 11.510 -1.386 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.773 11.520 0.361 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.506 14.028 -1.221 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.723 12.896 -0.665 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.571 13.590 1.517 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -8.825 13.721 1.465 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.653 15.776 0.154 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -10.145 15.903 1.826 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.794 17.160 0.171 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.908 16.134 1.193 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.218 15.673 -0.411 1.00 1.00 H new ATOM 442 N ALA A 31 -5.032 11.817 -0.970 1.00 1.00 N ATOM 443 CA ALA A 31 -3.806 11.138 -0.571 1.00 1.00 C ATOM 444 C ALA A 31 -3.513 11.344 0.914 1.00 1.00 C ATOM 445 O ALA A 31 -3.924 12.332 1.522 1.00 1.00 O ATOM 446 CB ALA A 31 -2.627 11.671 -1.370 1.00 1.00 C ATOM 0 H ALA A 31 -4.956 12.321 -1.853 1.00 1.00 H new ATOM 0 HA ALA A 31 -3.947 10.075 -0.764 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.717 11.156 -1.063 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.800 11.499 -2.432 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.518 12.740 -1.188 1.00 1.00 H new ATOM 452 N ARG A 32 -2.774 10.405 1.496 1.00 1.00 N ATOM 453 CA ARG A 32 -2.607 10.334 2.931 1.00 1.00 C ATOM 454 C ARG A 32 -1.412 11.170 3.373 1.00 1.00 C ATOM 455 O ARG A 32 -1.534 11.959 4.317 1.00 1.00 O ATOM 456 CB ARG A 32 -2.523 8.846 3.284 1.00 1.00 C ATOM 457 CG ARG A 32 -2.330 8.414 4.743 1.00 1.00 C ATOM 458 CD ARG A 32 -3.359 8.994 5.724 1.00 1.00 C ATOM 459 NE ARG A 32 -3.144 10.434 5.907 1.00 1.00 N ATOM 460 CZ ARG A 32 -4.086 11.365 6.107 1.00 1.00 C ATOM 461 NH1 ARG A 32 -5.281 11.024 6.598 1.00 1.00 N ATOM 462 NH2 ARG A 32 -3.802 12.629 5.780 1.00 1.00 N ATOM 0 H ARG A 32 -2.278 9.677 0.982 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.445 10.767 3.477 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -3.438 8.375 2.925 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -1.700 8.422 2.709 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -2.372 7.326 4.794 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -1.332 8.710 5.067 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -4.367 8.816 5.349 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -3.281 8.484 6.684 1.00 1.00 H new ATOM 0 HE ARG A 32 -2.178 10.759 5.879 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -5.481 10.049 6.823 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -5.994 11.738 6.748 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -2.889 12.862 5.390 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -4.498 13.361 5.920 1.00 1.00 H new ATOM 476 N HIS A 33 -0.234 10.914 2.808 1.00 1.00 N ATOM 477 CA HIS A 33 0.910 11.797 2.961 1.00 1.00 C ATOM 478 C HIS A 33 1.170 12.502 1.643 1.00 1.00 C ATOM 479 O HIS A 33 0.843 11.992 0.577 1.00 1.00 O ATOM 480 CB HIS A 33 2.141 11.037 3.460 1.00 1.00 C ATOM 481 CG HIS A 33 2.047 10.589 4.892 1.00 1.00 C ATOM 482 ND1 HIS A 33 0.939 10.830 5.692 1.00 1.00 N ATOM 483 CD2 HIS A 33 2.944 9.928 5.695 1.00 1.00 C ATOM 484 CE1 HIS A 33 1.200 10.299 6.899 1.00 1.00 C ATOM 485 NE2 HIS A 33 2.408 9.736 6.964 1.00 1.00 N ATOM 0 H HIS A 33 -0.050 10.091 2.234 1.00 1.00 H new ATOM 0 HA HIS A 33 0.689 12.547 3.721 1.00 1.00 H new ATOM 0 HB2 HIS A 33 2.297 10.164 2.827 1.00 1.00 H new ATOM 0 HB3 HIS A 33 3.018 11.674 3.347 1.00 1.00 H new ATOM 0 HD1 HIS A 33 0.087 11.318 5.416 1.00 1.00 H new ATOM 0 HD2 HIS A 33 3.926 9.603 5.385 1.00 1.00 H new ATOM 0 HE1 HIS A 33 0.507 10.325 7.727 1.00 1.00 H new ATOM 493 N GLY A 34 1.820 13.654 1.723 1.00 1.00 N ATOM 494 CA GLY A 34 2.366 14.359 0.590 1.00 1.00 C ATOM 495 C GLY A 34 3.660 14.958 1.112 1.00 1.00 C ATOM 496 O GLY A 34 3.741 15.255 2.305 1.00 1.00 O ATOM 0 H GLY A 34 1.983 14.132 2.609 1.00 1.00 H new ATOM 0 HA2 GLY A 34 2.548 13.686 -0.248 1.00 1.00 H new ATOM 0 HA3 GLY A 34 1.684 15.132 0.235 1.00 1.00 H new ATOM 500 N SER A 35 4.701 15.041 0.292 1.00 1.00 N ATOM 501 CA SER A 35 6.022 15.421 0.770 1.00 1.00 C ATOM 502 C SER A 35 6.946 15.419 -0.435 1.00 1.00 C ATOM 503 O SER A 35 7.244 14.364 -0.997 1.00 1.00 O ATOM 504 CB SER A 35 6.553 14.444 1.849 1.00 1.00 C ATOM 505 OG SER A 35 6.941 15.142 3.021 1.00 1.00 O ATOM 0 H SER A 35 4.654 14.850 -0.709 1.00 1.00 H new ATOM 0 HA SER A 35 5.974 16.404 1.239 1.00 1.00 H new ATOM 0 HB2 SER A 35 5.782 13.714 2.095 1.00 1.00 H new ATOM 0 HB3 SER A 35 7.403 13.888 1.454 1.00 1.00 H new ATOM 0 HG SER A 35 7.798 14.791 3.342 1.00 1.00 H new ATOM 511 N CYS A 36 7.436 16.601 -0.787 1.00 1.00 N ATOM 512 CA CYS A 36 8.323 16.756 -1.913 1.00 1.00 C ATOM 513 C CYS A 36 9.685 16.189 -1.553 1.00 1.00 C ATOM 514 O CYS A 36 10.145 16.375 -0.423 1.00 1.00 O ATOM 515 CB CYS A 36 8.485 18.233 -2.212 1.00 1.00 C ATOM 516 SG CYS A 36 9.666 18.559 -3.510 1.00 1.00 S ATOM 0 H CYS A 36 7.226 17.470 -0.297 1.00 1.00 H new ATOM 0 HA CYS A 36 7.913 16.235 -2.779 1.00 1.00 H new ATOM 0 HB2 CYS A 36 7.518 18.648 -2.496 1.00 1.00 H new ATOM 0 HB3 CYS A 36 8.799 18.749 -1.305 1.00 1.00 H new ATOM 521 N ASN A 37 10.291 15.490 -2.514 1.00 1.00 N ATOM 522 CA ASN A 37 11.591 14.848 -2.389 1.00 1.00 C ATOM 523 C ASN A 37 12.562 15.534 -3.348 1.00 1.00 C ATOM 524 O ASN A 37 12.121 16.210 -4.279 1.00 1.00 O ATOM 525 CB ASN A 37 11.447 13.360 -2.727 1.00 1.00 C ATOM 526 CG ASN A 37 12.814 12.690 -2.821 1.00 1.00 C ATOM 527 OD1 ASN A 37 13.634 12.820 -1.920 1.00 1.00 O ATOM 528 ND2 ASN A 37 13.112 12.059 -3.950 1.00 1.00 N ATOM 0 H ASN A 37 9.870 15.353 -3.433 1.00 1.00 H new ATOM 0 HA ASN A 37 11.974 14.936 -1.372 1.00 1.00 H new ATOM 0 HB2 ASN A 37 10.847 12.866 -1.963 1.00 1.00 H new ATOM 0 HB3 ASN A 37 10.916 13.247 -3.672 1.00 1.00 H new ATOM 0 HD21 ASN A 37 14.044 11.667 -4.085 1.00 1.00 H new ATOM 0 HD22 ASN A 37 12.409 11.966 -4.683 1.00 1.00 H new ATOM 535 N TYR A 38 13.872 15.366 -3.129 1.00 1.00 N ATOM 536 CA TYR A 38 14.871 15.898 -4.039 1.00 1.00 C ATOM 537 C TYR A 38 15.118 14.959 -5.227 1.00 1.00 C ATOM 538 O TYR A 38 14.207 14.755 -6.029 1.00 1.00 O ATOM 539 CB TYR A 38 16.142 16.354 -3.295 1.00 1.00 C ATOM 540 CG TYR A 38 17.178 17.007 -4.204 1.00 1.00 C ATOM 541 CD1 TYR A 38 16.771 18.004 -5.112 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.453 16.425 -4.354 1.00 1.00 C ATOM 543 CE1 TYR A 38 17.561 18.311 -6.229 1.00 1.00 C ATOM 544 CE2 TYR A 38 19.227 16.707 -5.495 1.00 1.00 C ATOM 545 CZ TYR A 38 18.754 17.611 -6.461 1.00 1.00 C ATOM 546 OH TYR A 38 19.443 17.796 -7.621 1.00 1.00 O ATOM 0 H TYR A 38 14.256 14.865 -2.328 1.00 1.00 H new ATOM 0 HA TYR A 38 14.474 16.809 -4.486 1.00 1.00 H new ATOM 0 HB2 TYR A 38 15.862 17.059 -2.512 1.00 1.00 H new ATOM 0 HB3 TYR A 38 16.594 15.493 -2.802 1.00 1.00 H new ATOM 0 HD1 TYR A 38 15.845 18.535 -4.947 1.00 1.00 H new ATOM 0 HD2 TYR A 38 18.836 15.762 -3.593 1.00 1.00 H new ATOM 0 HE1 TYR A 38 17.250 19.088 -6.912 1.00 1.00 H new ATOM 0 HE2 TYR A 38 20.186 16.228 -5.628 1.00 1.00 H new ATOM 0 HH TYR A 38 18.846 18.175 -8.299 1.00 1.00 H new ATOM 556 N VAL A 39 16.331 14.405 -5.333 1.00 1.00 N ATOM 557 CA VAL A 39 16.903 13.702 -6.481 1.00 1.00 C ATOM 558 C VAL A 39 16.846 14.581 -7.742 1.00 1.00 C ATOM 559 O VAL A 39 16.114 15.569 -7.807 1.00 1.00 O ATOM 560 CB VAL A 39 16.386 12.260 -6.673 1.00 1.00 C ATOM 561 CG1 VAL A 39 16.577 11.447 -5.386 1.00 1.00 C ATOM 562 CG2 VAL A 39 14.948 12.112 -7.183 1.00 1.00 C ATOM 0 H VAL A 39 16.989 14.441 -4.554 1.00 1.00 H new ATOM 0 HA VAL A 39 17.958 13.539 -6.261 1.00 1.00 H new ATOM 0 HB VAL A 39 17.000 11.865 -7.482 1.00 1.00 H new ATOM 0 HG11 VAL A 39 16.207 10.433 -5.538 1.00 1.00 H new ATOM 0 HG12 VAL A 39 17.636 11.413 -5.131 1.00 1.00 H new ATOM 0 HG13 VAL A 39 16.023 11.917 -4.573 1.00 1.00 H new ATOM 0 HG21 VAL A 39 14.702 11.054 -7.277 1.00 1.00 H new ATOM 0 HG22 VAL A 39 14.262 12.583 -6.479 1.00 1.00 H new ATOM 0 HG23 VAL A 39 14.856 12.593 -8.157 1.00 1.00 H new ATOM 572 N PHE A 40 17.657 14.264 -8.751 1.00 1.00 N ATOM 573 CA PHE A 40 17.793 15.133 -9.916 1.00 1.00 C ATOM 574 C PHE A 40 16.436 15.329 -10.619 1.00 1.00 C ATOM 575 O PHE A 40 15.532 14.507 -10.455 1.00 1.00 O ATOM 576 CB PHE A 40 18.855 14.560 -10.872 1.00 1.00 C ATOM 577 CG PHE A 40 18.366 13.414 -11.735 1.00 1.00 C ATOM 578 CD1 PHE A 40 18.360 12.097 -11.237 1.00 1.00 C ATOM 579 CD2 PHE A 40 17.845 13.677 -13.017 1.00 1.00 C ATOM 580 CE1 PHE A 40 17.818 11.055 -12.008 1.00 1.00 C ATOM 581 CE2 PHE A 40 17.303 12.635 -13.787 1.00 1.00 C ATOM 582 CZ PHE A 40 17.284 11.325 -13.280 1.00 1.00 C ATOM 0 H PHE A 40 18.225 13.418 -8.784 1.00 1.00 H new ATOM 0 HA PHE A 40 18.126 16.118 -9.589 1.00 1.00 H new ATOM 0 HB2 PHE A 40 19.213 15.360 -11.520 1.00 1.00 H new ATOM 0 HB3 PHE A 40 19.708 14.219 -10.286 1.00 1.00 H new ATOM 0 HD1 PHE A 40 18.773 11.888 -10.261 1.00 1.00 H new ATOM 0 HD2 PHE A 40 17.862 14.683 -13.409 1.00 1.00 H new ATOM 0 HE1 PHE A 40 17.812 10.046 -11.623 1.00 1.00 H new ATOM 0 HE2 PHE A 40 16.901 12.841 -14.768 1.00 1.00 H new ATOM 0 HZ PHE A 40 16.859 10.525 -13.868 1.00 1.00 H new ATOM 592 N PRO A 41 16.227 16.423 -11.367 1.00 1.00 N ATOM 593 CA PRO A 41 17.081 17.596 -11.435 1.00 1.00 C ATOM 594 C PRO A 41 16.818 18.489 -10.214 1.00 1.00 C ATOM 595 O PRO A 41 17.755 18.867 -9.514 1.00 1.00 O ATOM 596 CB PRO A 41 16.705 18.272 -12.755 1.00 1.00 C ATOM 597 CG PRO A 41 15.238 17.897 -12.978 1.00 1.00 C ATOM 598 CD PRO A 41 15.099 16.541 -12.280 1.00 1.00 C ATOM 0 HA PRO A 41 18.146 17.367 -11.413 1.00 1.00 H new ATOM 0 HB2 PRO A 41 16.833 19.353 -12.697 1.00 1.00 H new ATOM 0 HB3 PRO A 41 17.333 17.920 -13.573 1.00 1.00 H new ATOM 0 HG2 PRO A 41 14.565 18.639 -12.548 1.00 1.00 H new ATOM 0 HG3 PRO A 41 15.000 17.827 -14.039 1.00 1.00 H new ATOM 0 HD2 PRO A 41 14.155 16.479 -11.739 1.00 1.00 H new ATOM 0 HD3 PRO A 41 15.103 15.729 -13.007 1.00 1.00 H new ATOM 606 N ALA A 42 15.543 18.804 -9.961 1.00 1.00 N ATOM 607 CA ALA A 42 15.080 19.725 -8.931 1.00 1.00 C ATOM 608 C ALA A 42 14.147 19.009 -7.948 1.00 1.00 C ATOM 609 O ALA A 42 13.758 17.859 -8.168 1.00 1.00 O ATOM 610 CB ALA A 42 14.361 20.895 -9.610 1.00 1.00 C ATOM 0 H ALA A 42 14.774 18.402 -10.497 1.00 1.00 H new ATOM 0 HA ALA A 42 15.931 20.100 -8.362 1.00 1.00 H new ATOM 0 HB1 ALA A 42 14.008 21.594 -8.852 1.00 1.00 H new ATOM 0 HB2 ALA A 42 15.051 21.406 -10.282 1.00 1.00 H new ATOM 0 HB3 ALA A 42 13.512 20.519 -10.180 1.00 1.00 H new ATOM 616 N HIS A 43 13.752 19.714 -6.884 1.00 1.00 N ATOM 617 CA HIS A 43 12.836 19.212 -5.867 1.00 1.00 C ATOM 618 C HIS A 43 11.473 18.954 -6.513 1.00 1.00 C ATOM 619 O HIS A 43 10.932 19.848 -7.157 1.00 1.00 O ATOM 620 CB HIS A 43 12.734 20.240 -4.736 1.00 1.00 C ATOM 621 CG HIS A 43 14.029 20.441 -3.994 1.00 1.00 C ATOM 622 ND1 HIS A 43 14.347 19.722 -2.851 1.00 1.00 N ATOM 623 CD2 HIS A 43 15.111 21.259 -4.222 1.00 1.00 C ATOM 624 CE1 HIS A 43 15.569 20.118 -2.457 1.00 1.00 C ATOM 625 NE2 HIS A 43 16.093 21.045 -3.260 1.00 1.00 N ATOM 0 H HIS A 43 14.068 20.667 -6.706 1.00 1.00 H new ATOM 0 HA HIS A 43 13.200 18.275 -5.445 1.00 1.00 H new ATOM 0 HB2 HIS A 43 12.409 21.194 -5.150 1.00 1.00 H new ATOM 0 HB3 HIS A 43 11.966 19.920 -4.032 1.00 1.00 H new ATOM 0 HD2 HIS A 43 15.188 21.968 -5.033 1.00 1.00 H new ATOM 0 HE1 HIS A 43 16.072 19.728 -1.585 1.00 1.00 H new ATOM 0 HE2 HIS A 43 17.006 21.495 -3.186 1.00 1.00 H new ATOM 633 N LYS A 44 10.944 17.737 -6.362 1.00 1.00 N ATOM 634 CA LYS A 44 9.774 17.236 -7.080 1.00 1.00 C ATOM 635 C LYS A 44 8.673 16.763 -6.123 1.00 1.00 C ATOM 636 O LYS A 44 8.945 16.053 -5.147 1.00 1.00 O ATOM 637 CB LYS A 44 10.216 16.134 -8.055 1.00 1.00 C ATOM 638 CG LYS A 44 10.902 14.950 -7.353 1.00 1.00 C ATOM 639 CD LYS A 44 11.432 13.904 -8.342 1.00 1.00 C ATOM 640 CE LYS A 44 12.500 14.431 -9.313 1.00 1.00 C ATOM 641 NZ LYS A 44 13.563 15.196 -8.632 1.00 1.00 N ATOM 0 H LYS A 44 11.333 17.052 -5.714 1.00 1.00 H new ATOM 0 HA LYS A 44 9.332 18.051 -7.654 1.00 1.00 H new ATOM 0 HB2 LYS A 44 9.346 15.770 -8.602 1.00 1.00 H new ATOM 0 HB3 LYS A 44 10.900 16.559 -8.790 1.00 1.00 H new ATOM 0 HG2 LYS A 44 11.727 15.321 -6.746 1.00 1.00 H new ATOM 0 HG3 LYS A 44 10.194 14.476 -6.673 1.00 1.00 H new ATOM 0 HD2 LYS A 44 11.850 13.069 -7.779 1.00 1.00 H new ATOM 0 HD3 LYS A 44 10.595 13.512 -8.920 1.00 1.00 H new ATOM 0 HE2 LYS A 44 12.947 13.591 -9.845 1.00 1.00 H new ATOM 0 HE3 LYS A 44 12.024 15.065 -10.061 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 14.458 15.081 -9.148 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 13.304 16.203 -8.607 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 13.676 14.844 -7.660 1.00 1.00 H new ATOM 655 N CYS A 45 7.428 17.175 -6.396 1.00 1.00 N ATOM 656 CA CYS A 45 6.308 16.961 -5.486 1.00 1.00 C ATOM 657 C CYS A 45 5.807 15.517 -5.540 1.00 1.00 C ATOM 658 O CYS A 45 4.879 15.195 -6.278 1.00 1.00 O ATOM 659 CB CYS A 45 5.178 17.955 -5.775 1.00 1.00 C ATOM 660 SG CYS A 45 3.699 17.731 -4.749 1.00 1.00 S ATOM 0 H CYS A 45 7.175 17.665 -7.254 1.00 1.00 H new ATOM 0 HA CYS A 45 6.664 17.139 -4.471 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.556 18.967 -5.630 1.00 1.00 H new ATOM 0 HB3 CYS A 45 4.894 17.868 -6.824 1.00 1.00 H new ATOM 665 N ILE A 46 6.420 14.638 -4.745 1.00 1.00 N ATOM 666 CA ILE A 46 5.941 13.275 -4.557 1.00 1.00 C ATOM 667 C ILE A 46 4.776 13.287 -3.560 1.00 1.00 C ATOM 668 O ILE A 46 4.761 14.071 -2.604 1.00 1.00 O ATOM 669 CB ILE A 46 7.089 12.364 -4.079 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.322 12.418 -5.001 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.623 10.911 -3.901 1.00 1.00 C ATOM 672 CD1 ILE A 46 8.036 12.078 -6.469 1.00 1.00 C ATOM 0 H ILE A 46 7.264 14.855 -4.214 1.00 1.00 H new ATOM 0 HA ILE A 46 5.583 12.873 -5.505 1.00 1.00 H new ATOM 0 HB ILE A 46 7.392 12.756 -3.108 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.754 13.418 -4.951 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.074 11.726 -4.621 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.460 10.299 -3.563 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.824 10.873 -3.161 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.254 10.528 -4.853 1.00 1.00 H new ATOM 0 HD11 ILE A 46 8.960 12.141 -7.044 1.00 1.00 H new ATOM 0 HD12 ILE A 46 7.635 11.067 -6.537 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.310 12.784 -6.871 1.00 1.00 H new ATOM 684 N CYS A 47 3.800 12.399 -3.782 1.00 1.00 N ATOM 685 CA CYS A 47 2.669 12.207 -2.890 1.00 1.00 C ATOM 686 C CYS A 47 2.438 10.715 -2.648 1.00 1.00 C ATOM 687 O CYS A 47 2.760 9.913 -3.527 1.00 1.00 O ATOM 688 CB CYS A 47 1.449 12.949 -3.422 1.00 1.00 C ATOM 689 SG CYS A 47 0.190 13.079 -2.153 1.00 1.00 S ATOM 0 H CYS A 47 3.781 11.789 -4.599 1.00 1.00 H new ATOM 0 HA CYS A 47 2.880 12.640 -1.912 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.739 13.945 -3.758 1.00 1.00 H new ATOM 0 HB3 CYS A 47 1.047 12.425 -4.289 1.00 1.00 H new ATOM 694 N TYR A 48 1.936 10.342 -1.459 1.00 1.00 N ATOM 695 CA TYR A 48 1.894 8.964 -0.976 1.00 1.00 C ATOM 696 C TYR A 48 0.515 8.590 -0.412 1.00 1.00 C ATOM 697 O TYR A 48 -0.085 9.343 0.361 1.00 1.00 O ATOM 698 CB TYR A 48 2.968 8.743 0.106 1.00 1.00 C ATOM 699 CG TYR A 48 4.282 9.498 -0.036 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.314 10.890 0.153 1.00 1.00 C ATOM 701 CD2 TYR A 48 5.489 8.809 -0.260 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.489 11.609 -0.107 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.689 9.526 -0.429 1.00 1.00 C ATOM 704 CZ TYR A 48 6.678 10.931 -0.399 1.00 1.00 C ATOM 705 OH TYR A 48 7.811 11.640 -0.672 1.00 1.00 O ATOM 0 H TYR A 48 1.541 11.010 -0.797 1.00 1.00 H new ATOM 0 HA TYR A 48 2.093 8.319 -1.832 1.00 1.00 H new ATOM 0 HB2 TYR A 48 2.532 9.007 1.070 1.00 1.00 H new ATOM 0 HB3 TYR A 48 3.195 7.678 0.140 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.431 11.407 0.499 1.00 1.00 H new ATOM 0 HD2 TYR A 48 5.495 7.730 -0.302 1.00 1.00 H new ATOM 0 HE1 TYR A 48 5.477 12.689 -0.082 1.00 1.00 H new ATOM 0 HE2 TYR A 48 7.618 8.996 -0.582 1.00 1.00 H new ATOM 0 HH TYR A 48 7.586 12.587 -0.782 1.00 1.00 H new ATOM 715 N PHE A 49 0.022 7.403 -0.774 1.00 1.00 N ATOM 716 CA PHE A 49 -1.308 6.929 -0.455 1.00 1.00 C ATOM 717 C PHE A 49 -1.170 5.489 0.050 1.00 1.00 C ATOM 718 O PHE A 49 -0.324 4.766 -0.472 1.00 1.00 O ATOM 719 CB PHE A 49 -2.186 6.914 -1.716 1.00 1.00 C ATOM 720 CG PHE A 49 -2.129 8.097 -2.681 1.00 1.00 C ATOM 721 CD1 PHE A 49 -0.919 8.480 -3.295 1.00 1.00 C ATOM 722 CD2 PHE A 49 -3.325 8.707 -3.111 1.00 1.00 C ATOM 723 CE1 PHE A 49 -0.874 9.615 -4.115 1.00 1.00 C ATOM 724 CE2 PHE A 49 -3.298 9.714 -4.094 1.00 1.00 C ATOM 725 CZ PHE A 49 -2.067 10.160 -4.609 1.00 1.00 C ATOM 0 H PHE A 49 0.564 6.730 -1.315 1.00 1.00 H new ATOM 0 HA PHE A 49 -1.766 7.580 0.290 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -1.932 6.017 -2.281 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.221 6.804 -1.393 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -0.025 7.897 -3.133 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -4.268 8.400 -2.683 1.00 1.00 H new ATOM 0 HE1 PHE A 49 0.074 10.067 -4.365 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -4.222 10.144 -4.453 1.00 1.00 H new ATOM 0 HZ PHE A 49 -2.042 10.917 -5.379 1.00 1.00 H new ATOM 735 N PRO A 50 -1.985 5.046 1.015 1.00 1.00 N ATOM 736 CA PRO A 50 -2.024 3.666 1.470 1.00 1.00 C ATOM 737 C PRO A 50 -2.419 2.767 0.298 1.00 1.00 C ATOM 738 O PRO A 50 -3.401 3.056 -0.384 1.00 1.00 O ATOM 739 CB PRO A 50 -3.067 3.642 2.590 1.00 1.00 C ATOM 740 CG PRO A 50 -3.999 4.804 2.244 1.00 1.00 C ATOM 741 CD PRO A 50 -3.043 5.821 1.622 1.00 1.00 C ATOM 0 HA PRO A 50 -1.064 3.302 1.836 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -3.603 2.693 2.617 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -2.606 3.776 3.569 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -4.781 4.503 1.547 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -4.496 5.203 3.128 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -3.554 6.435 0.880 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -2.647 6.499 2.378 1.00 1.00 H new ATOM 749 N CYS A 51 -1.646 1.711 0.024 1.00 1.00 N ATOM 750 CA CYS A 51 -1.874 0.895 -1.165 1.00 1.00 C ATOM 751 C CYS A 51 -1.216 -0.477 -1.036 1.00 1.00 C ATOM 752 O CYS A 51 -0.097 -0.575 -0.532 1.00 1.00 O ATOM 753 CB CYS A 51 -1.384 1.656 -2.406 1.00 1.00 C ATOM 754 SG CYS A 51 -0.287 0.767 -3.540 1.00 1.00 S ATOM 755 OXT CYS A 51 -1.938 -1.534 -1.496 1.00 0.00 O ATOM 0 H CYS A 51 -0.865 1.406 0.605 1.00 1.00 H new ATOM 0 HA CYS A 51 -2.943 0.711 -1.272 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -2.258 1.984 -2.969 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -0.866 2.554 -2.069 1.00 1.00 H new