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= 1.63 K(o=3.7,f=-10!) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 177:sc= 1.12 (180deg=-0.403!) USER MOD Set 1.3: A 35 SER OG : rot -133:sc= 0.923 USER MOD Set 2.1: A 23 ASN : amide:sc= 0.556 K(o=1.2,f=-2.3) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.689 K(o=1.2,f=-2.2!) USER MOD Single : A 8 SER OG : rot -167:sc= 2.07 USER MOD Single : A 10 THR OG1 : rot -21:sc= 1.08 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.815 K(o=0.81,f=-6.6!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -1.15 X(o=-1.2,f=-0.69) USER MOD Single : A 30 LYS NZ :NH3+ -166:sc= 1.72 (180deg=0.974) USER MOD Single : A 33 HIS : no HE2:sc= -0.0935 X(o=-0.093,f=-0.54) USER MOD Single : A 37 ASN : amide:sc= -0.575 K(o=-0.57,f=-1.9) USER MOD Single : A 38 TYR OH : rot -27:sc= 1.28 USER MOD Single : A 43 HIS : no HE2:sc= 0.2 K(o=0.2,f=-2.9!) USER MOD Single : A 44 LYS NZ :NH3+ 150:sc= 2.09 (180deg=0.421) USER MOD Single : A 48 TYR OH : rot -10:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 3.059 2.968 1.877 1.00 1.00 N ATOM 38 CA LEU A 3 2.254 3.938 1.142 1.00 1.00 C ATOM 39 C LEU A 3 2.788 4.119 -0.278 1.00 1.00 C ATOM 40 O LEU A 3 3.989 4.001 -0.527 1.00 1.00 O ATOM 41 CB LEU A 3 2.265 5.301 1.836 1.00 1.00 C ATOM 42 CG LEU A 3 1.725 5.277 3.275 1.00 1.00 C ATOM 43 CD1 LEU A 3 2.880 5.453 4.270 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.702 6.401 3.480 1.00 1.00 C ATOM 0 HA LEU A 3 1.235 3.551 1.111 1.00 1.00 H new ATOM 0 HB2 LEU A 3 3.286 5.682 1.849 1.00 1.00 H new ATOM 0 HB3 LEU A 3 1.671 6.001 1.248 1.00 1.00 H new ATOM 0 HG LEU A 3 1.239 4.317 3.446 1.00 1.00 H new ATOM 0 HD11 LEU A 3 2.490 5.435 5.288 1.00 1.00 H new ATOM 0 HD12 LEU A 3 3.597 4.642 4.142 1.00 1.00 H new ATOM 0 HD13 LEU A 3 3.375 6.407 4.088 1.00 1.00 H new ATOM 0 HD21 LEU A 3 0.329 6.371 4.504 1.00 1.00 H new ATOM 0 HD22 LEU A 3 1.178 7.364 3.295 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.129 6.268 2.787 1.00 1.00 H new ATOM 56 N CYS A 4 1.885 4.378 -1.218 1.00 1.00 N ATOM 57 CA CYS A 4 2.202 4.580 -2.619 1.00 1.00 C ATOM 58 C CYS A 4 2.613 6.035 -2.792 1.00 1.00 C ATOM 59 O CYS A 4 1.812 6.946 -2.574 1.00 1.00 O ATOM 60 CB CYS A 4 1.035 4.165 -3.522 1.00 1.00 C ATOM 61 SG CYS A 4 1.011 2.394 -3.876 1.00 1.00 S ATOM 0 H CYS A 4 0.888 4.454 -1.017 1.00 1.00 H new ATOM 0 HA CYS A 4 3.031 3.942 -2.926 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.096 4.447 -3.046 1.00 1.00 H new ATOM 0 HB3 CYS A 4 1.095 4.717 -4.460 1.00 1.00 H new ATOM 66 N GLU A 5 3.892 6.222 -3.117 1.00 1.00 N ATOM 67 CA GLU A 5 4.585 7.494 -3.186 1.00 1.00 C ATOM 68 C GLU A 5 4.256 8.172 -4.517 1.00 1.00 C ATOM 69 O GLU A 5 5.098 8.242 -5.411 1.00 1.00 O ATOM 70 CB GLU A 5 6.089 7.222 -3.032 1.00 1.00 C ATOM 71 CG GLU A 5 6.402 6.409 -1.766 1.00 1.00 C ATOM 72 CD GLU A 5 6.648 4.925 -2.045 1.00 1.00 C ATOM 73 OE1 GLU A 5 5.795 4.261 -2.642 1.00 1.00 O ATOM 74 OE2 GLU A 5 7.824 4.407 -1.592 1.00 1.00 O ATOM 0 H GLU A 5 4.502 5.439 -3.352 1.00 1.00 H new ATOM 0 HA GLU A 5 4.269 8.168 -2.389 1.00 1.00 H new ATOM 0 HB2 GLU A 5 6.451 6.683 -3.907 1.00 1.00 H new ATOM 0 HB3 GLU A 5 6.627 8.169 -2.996 1.00 1.00 H new ATOM 0 HG2 GLU A 5 7.282 6.831 -1.280 1.00 1.00 H new ATOM 0 HG3 GLU A 5 5.573 6.507 -1.065 1.00 1.00 H new ATOM 82 N ARG A 6 3.016 8.633 -4.668 1.00 1.00 N ATOM 83 CA ARG A 6 2.539 9.170 -5.934 1.00 1.00 C ATOM 84 C ARG A 6 3.182 10.543 -6.165 1.00 1.00 C ATOM 85 O ARG A 6 3.036 11.413 -5.309 1.00 1.00 O ATOM 86 CB ARG A 6 0.999 9.240 -5.951 1.00 1.00 C ATOM 87 CG ARG A 6 0.418 8.876 -7.330 1.00 1.00 C ATOM 88 CD ARG A 6 0.540 9.980 -8.394 1.00 1.00 C ATOM 89 NE ARG A 6 -0.735 10.684 -8.593 1.00 1.00 N ATOM 90 CZ ARG A 6 -1.185 11.764 -7.936 1.00 1.00 C ATOM 91 NH1 ARG A 6 -0.386 12.496 -7.150 1.00 1.00 N ATOM 92 NH2 ARG A 6 -2.467 12.100 -8.075 1.00 1.00 N ATOM 0 H ARG A 6 2.321 8.644 -3.921 1.00 1.00 H new ATOM 0 HA ARG A 6 2.830 8.510 -6.751 1.00 1.00 H new ATOM 0 HB2 ARG A 6 0.597 8.562 -5.198 1.00 1.00 H new ATOM 0 HB3 ARG A 6 0.679 10.245 -5.677 1.00 1.00 H new ATOM 0 HG2 ARG A 6 0.922 7.981 -7.696 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -0.635 8.622 -7.209 1.00 1.00 H new ATOM 0 HD2 ARG A 6 1.307 10.693 -8.092 1.00 1.00 H new ATOM 0 HD3 ARG A 6 0.866 9.542 -9.338 1.00 1.00 H new ATOM 0 HE ARG A 6 -1.349 10.308 -9.315 1.00 1.00 H new ATOM 0 HH11 ARG A 6 0.594 12.238 -7.038 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -0.758 13.312 -6.663 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -3.079 11.541 -8.669 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -2.836 12.916 -7.587 1.00 1.00 H new ATOM 106 N PRO A 7 3.885 10.761 -7.290 1.00 1.00 N ATOM 107 CA PRO A 7 4.514 12.037 -7.597 1.00 1.00 C ATOM 108 C PRO A 7 3.474 13.061 -8.082 1.00 1.00 C ATOM 109 O PRO A 7 2.265 12.898 -7.874 1.00 1.00 O ATOM 110 CB PRO A 7 5.568 11.690 -8.660 1.00 1.00 C ATOM 111 CG PRO A 7 4.905 10.552 -9.432 1.00 1.00 C ATOM 112 CD PRO A 7 4.195 9.779 -8.322 1.00 1.00 C ATOM 0 HA PRO A 7 4.974 12.512 -6.731 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.789 12.541 -9.304 1.00 1.00 H new ATOM 0 HB3 PRO A 7 6.510 11.378 -8.209 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.206 10.922 -10.182 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.636 9.935 -9.955 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.288 9.304 -8.695 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.831 8.986 -7.929 1.00 1.00 H new ATOM 120 N SER A 8 3.950 14.113 -8.756 1.00 1.00 N ATOM 121 CA SER A 8 3.149 15.166 -9.355 1.00 1.00 C ATOM 122 C SER A 8 2.168 14.615 -10.404 1.00 1.00 C ATOM 123 O SER A 8 2.424 14.690 -11.602 1.00 1.00 O ATOM 124 CB SER A 8 4.127 16.165 -9.995 1.00 1.00 C ATOM 125 OG SER A 8 5.181 16.496 -9.105 1.00 1.00 O ATOM 0 H SER A 8 4.950 14.253 -8.901 1.00 1.00 H new ATOM 0 HA SER A 8 2.537 15.648 -8.592 1.00 1.00 H new ATOM 0 HB2 SER A 8 4.540 15.738 -10.909 1.00 1.00 H new ATOM 0 HB3 SER A 8 3.591 17.070 -10.280 1.00 1.00 H new ATOM 0 HG SER A 8 5.663 17.278 -9.445 1.00 1.00 H new ATOM 131 N GLY A 9 1.014 14.128 -9.940 1.00 1.00 N ATOM 132 CA GLY A 9 -0.137 13.737 -10.753 1.00 1.00 C ATOM 133 C GLY A 9 -1.388 14.484 -10.309 1.00 1.00 C ATOM 134 O GLY A 9 -2.506 13.984 -10.433 1.00 1.00 O ATOM 0 H GLY A 9 0.851 13.990 -8.943 1.00 1.00 H new ATOM 0 HA2 GLY A 9 0.065 13.948 -11.803 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -0.300 12.663 -10.669 1.00 1.00 H new ATOM 138 N THR A 10 -1.184 15.643 -9.692 1.00 1.00 N ATOM 139 CA THR A 10 -2.215 16.537 -9.197 1.00 1.00 C ATOM 140 C THR A 10 -1.529 17.893 -9.158 1.00 1.00 C ATOM 141 O THR A 10 -1.928 18.843 -9.826 1.00 1.00 O ATOM 142 CB THR A 10 -2.722 16.057 -7.828 1.00 1.00 C ATOM 143 OG1 THR A 10 -3.068 14.690 -7.901 1.00 1.00 O ATOM 144 CG2 THR A 10 -3.960 16.843 -7.419 1.00 1.00 C ATOM 0 H THR A 10 -0.244 15.999 -9.516 1.00 1.00 H new ATOM 0 HA THR A 10 -3.111 16.576 -9.817 1.00 1.00 H new ATOM 0 HB THR A 10 -1.930 16.209 -7.095 1.00 1.00 H new ATOM 0 HG1 THR A 10 -3.231 14.443 -8.835 1.00 1.00 H new ATOM 0 HG21 THR A 10 -4.309 16.493 -6.447 1.00 1.00 H new ATOM 0 HG22 THR A 10 -3.714 17.903 -7.356 1.00 1.00 H new ATOM 0 HG23 THR A 10 -4.745 16.697 -8.161 1.00 1.00 H new ATOM 152 N TRP A 11 -0.435 17.939 -8.394 1.00 1.00 N ATOM 153 CA TRP A 11 0.494 19.040 -8.461 1.00 1.00 C ATOM 154 C TRP A 11 1.091 18.971 -9.867 1.00 1.00 C ATOM 155 O TRP A 11 1.282 17.867 -10.385 1.00 1.00 O ATOM 156 CB TRP A 11 1.590 18.833 -7.419 1.00 1.00 C ATOM 157 CG TRP A 11 2.638 19.895 -7.416 1.00 1.00 C ATOM 158 CD1 TRP A 11 3.648 20.023 -8.306 1.00 1.00 C ATOM 159 CD2 TRP A 11 2.785 21.005 -6.491 1.00 1.00 C ATOM 160 NE1 TRP A 11 4.344 21.184 -8.056 1.00 1.00 N ATOM 161 CE2 TRP A 11 3.874 21.814 -6.925 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.106 21.410 -5.325 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.270 22.965 -6.233 1.00 1.00 C ATOM 164 CZ3 TRP A 11 2.560 22.504 -4.573 1.00 1.00 C ATOM 165 CH2 TRP A 11 3.648 23.269 -5.014 1.00 1.00 C ATOM 0 H TRP A 11 -0.181 17.215 -7.722 1.00 1.00 H new ATOM 0 HA TRP A 11 0.021 20.003 -8.267 1.00 1.00 H new ATOM 0 HB2 TRP A 11 1.132 18.787 -6.431 1.00 1.00 H new ATOM 0 HB3 TRP A 11 2.066 17.869 -7.595 1.00 1.00 H new ATOM 0 HD1 TRP A 11 3.874 19.320 -9.094 1.00 1.00 H new ATOM 0 HE1 TRP A 11 5.109 21.533 -8.634 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.226 20.872 -5.006 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 5.041 23.607 -6.631 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 2.067 22.759 -3.647 1.00 1.00 H new ATOM 0 HH2 TRP A 11 4.007 24.093 -4.415 1.00 1.00 H new ATOM 176 N SER A 12 1.387 20.119 -10.474 1.00 1.00 N ATOM 177 CA SER A 12 1.919 20.173 -11.824 1.00 1.00 C ATOM 178 C SER A 12 3.438 20.328 -11.807 1.00 1.00 C ATOM 179 O SER A 12 3.956 21.337 -11.336 1.00 1.00 O ATOM 180 CB SER A 12 1.253 21.324 -12.582 1.00 1.00 C ATOM 181 OG SER A 12 -0.145 21.111 -12.630 1.00 1.00 O ATOM 0 H SER A 12 1.263 21.034 -10.040 1.00 1.00 H new ATOM 0 HA SER A 12 1.697 19.236 -12.335 1.00 1.00 H new ATOM 0 HB2 SER A 12 1.470 22.272 -12.090 1.00 1.00 H new ATOM 0 HB3 SER A 12 1.656 21.390 -13.592 1.00 1.00 H new ATOM 0 HG SER A 12 -0.572 21.849 -13.114 1.00 1.00 H new ATOM 187 N GLY A 13 4.149 19.338 -12.352 1.00 1.00 N ATOM 188 CA GLY A 13 5.576 19.437 -12.605 1.00 1.00 C ATOM 189 C GLY A 13 6.407 19.503 -11.323 1.00 1.00 C ATOM 190 O GLY A 13 6.194 18.716 -10.399 1.00 1.00 O ATOM 0 H GLY A 13 3.743 18.444 -12.629 1.00 1.00 H new ATOM 0 HA2 GLY A 13 5.895 18.578 -13.195 1.00 1.00 H new ATOM 0 HA3 GLY A 13 5.772 20.326 -13.205 1.00 1.00 H new ATOM 194 N VAL A 14 7.395 20.401 -11.304 1.00 1.00 N ATOM 195 CA VAL A 14 8.407 20.459 -10.259 1.00 1.00 C ATOM 196 C VAL A 14 7.759 20.869 -8.935 1.00 1.00 C ATOM 197 O VAL A 14 6.906 21.755 -8.913 1.00 1.00 O ATOM 198 CB VAL A 14 9.543 21.416 -10.671 1.00 1.00 C ATOM 199 CG1 VAL A 14 10.656 21.458 -9.614 1.00 1.00 C ATOM 200 CG2 VAL A 14 10.163 20.987 -12.009 1.00 1.00 C ATOM 0 H VAL A 14 7.512 21.114 -12.024 1.00 1.00 H new ATOM 0 HA VAL A 14 8.850 19.473 -10.120 1.00 1.00 H new ATOM 0 HB VAL A 14 9.099 22.407 -10.767 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.440 22.143 -9.938 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.244 21.801 -8.665 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.076 20.460 -9.488 1.00 1.00 H new ATOM 0 HG21 VAL A 14 10.962 21.678 -12.278 1.00 1.00 H new ATOM 0 HG22 VAL A 14 10.570 19.980 -11.915 1.00 1.00 H new ATOM 0 HG23 VAL A 14 9.397 20.998 -12.785 1.00 1.00 H new ATOM 210 N CYS A 15 8.155 20.234 -7.829 1.00 1.00 N ATOM 211 CA CYS A 15 7.451 20.395 -6.556 1.00 1.00 C ATOM 212 C CYS A 15 7.722 21.744 -5.898 1.00 1.00 C ATOM 213 O CYS A 15 6.867 22.257 -5.183 1.00 1.00 O ATOM 214 CB CYS A 15 7.793 19.273 -5.574 1.00 1.00 C ATOM 215 SG CYS A 15 8.830 19.740 -4.168 1.00 1.00 S ATOM 0 H CYS A 15 8.957 19.605 -7.790 1.00 1.00 H new ATOM 0 HA CYS A 15 6.390 20.346 -6.801 1.00 1.00 H new ATOM 0 HB2 CYS A 15 6.862 18.856 -5.191 1.00 1.00 H new ATOM 0 HB3 CYS A 15 8.296 18.477 -6.123 1.00 1.00 H new ATOM 220 N GLY A 16 8.933 22.285 -6.046 1.00 1.00 N ATOM 221 CA GLY A 16 9.314 23.548 -5.429 1.00 1.00 C ATOM 222 C GLY A 16 9.544 23.445 -3.915 1.00 1.00 C ATOM 223 O GLY A 16 10.583 23.884 -3.429 1.00 1.00 O ATOM 0 H GLY A 16 9.675 21.856 -6.599 1.00 1.00 H new ATOM 0 HA2 GLY A 16 10.225 23.915 -5.903 1.00 1.00 H new ATOM 0 HA3 GLY A 16 8.536 24.286 -5.621 1.00 1.00 H new ATOM 227 N ASN A 17 8.584 22.906 -3.154 1.00 1.00 N ATOM 228 CA ASN A 17 8.598 22.954 -1.696 1.00 1.00 C ATOM 229 C ASN A 17 7.758 21.839 -1.062 1.00 1.00 C ATOM 230 O ASN A 17 6.603 21.625 -1.436 1.00 1.00 O ATOM 231 CB ASN A 17 8.081 24.321 -1.232 1.00 1.00 C ATOM 232 CG ASN A 17 7.966 24.366 0.286 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.897 24.133 0.839 1.00 1.00 O ATOM 234 ND2 ASN A 17 9.072 24.624 0.978 1.00 1.00 N ATOM 0 H ASN A 17 7.773 22.422 -3.540 1.00 1.00 H new ATOM 0 HA ASN A 17 9.627 22.803 -1.370 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.756 25.106 -1.574 1.00 1.00 H new ATOM 0 HB3 ASN A 17 7.108 24.519 -1.681 1.00 1.00 H new ATOM 0 HD21 ASN A 17 9.045 24.632 1.998 1.00 1.00 H new ATOM 0 HD22 ASN A 17 9.947 24.814 0.489 1.00 1.00 H new ATOM 241 N ASN A 18 8.339 21.176 -0.054 1.00 1.00 N ATOM 242 CA ASN A 18 7.727 20.140 0.764 1.00 1.00 C ATOM 243 C ASN A 18 6.314 20.486 1.215 1.00 1.00 C ATOM 244 O ASN A 18 5.366 19.770 0.913 1.00 1.00 O ATOM 245 CB ASN A 18 8.605 19.893 1.991 1.00 1.00 C ATOM 246 CG ASN A 18 8.050 18.716 2.775 1.00 1.00 C ATOM 247 OD1 ASN A 18 7.201 18.884 3.648 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.471 17.506 2.435 1.00 1.00 N ATOM 0 H ASN A 18 9.303 21.364 0.222 1.00 1.00 H new ATOM 0 HA ASN A 18 7.650 19.245 0.147 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.631 19.689 1.684 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.631 20.783 2.619 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.089 16.683 2.902 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.177 17.398 1.707 1.00 1.00 H new ATOM 255 N ASN A 19 6.214 21.548 2.009 1.00 1.00 N ATOM 256 CA ASN A 19 4.979 21.961 2.660 1.00 1.00 C ATOM 257 C ASN A 19 3.897 22.330 1.644 1.00 1.00 C ATOM 258 O ASN A 19 2.744 21.936 1.800 1.00 1.00 O ATOM 259 CB ASN A 19 5.226 23.118 3.629 1.00 1.00 C ATOM 260 CG ASN A 19 3.925 23.471 4.344 1.00 1.00 C ATOM 261 OD1 ASN A 19 3.468 22.720 5.199 1.00 1.00 O ATOM 262 ND2 ASN A 19 3.307 24.594 3.990 1.00 1.00 N ATOM 0 H ASN A 19 7.005 22.156 2.221 1.00 1.00 H new ATOM 0 HA ASN A 19 4.617 21.106 3.232 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.989 22.840 4.356 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.602 23.986 3.087 1.00 1.00 H new ATOM 0 HD21 ASN A 19 2.426 24.853 4.433 1.00 1.00 H new ATOM 0 HD22 ASN A 19 3.714 25.197 3.275 1.00 1.00 H new ATOM 269 N ALA A 20 4.259 23.083 0.603 1.00 1.00 N ATOM 270 CA ALA A 20 3.313 23.409 -0.456 1.00 1.00 C ATOM 271 C ALA A 20 2.782 22.123 -1.086 1.00 1.00 C ATOM 272 O ALA A 20 1.568 21.923 -1.148 1.00 1.00 O ATOM 273 CB ALA A 20 3.954 24.314 -1.509 1.00 1.00 C ATOM 0 H ALA A 20 5.193 23.473 0.475 1.00 1.00 H new ATOM 0 HA ALA A 20 2.477 23.958 -0.022 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.225 24.541 -2.287 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.284 25.241 -1.040 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.811 23.806 -1.952 1.00 1.00 H new ATOM 279 N CYS A 21 3.691 21.247 -1.531 1.00 1.00 N ATOM 280 CA CYS A 21 3.314 19.974 -2.135 1.00 1.00 C ATOM 281 C CYS A 21 2.391 19.184 -1.203 1.00 1.00 C ATOM 282 O CYS A 21 1.320 18.742 -1.610 1.00 1.00 O ATOM 283 CB CYS A 21 4.553 19.144 -2.482 1.00 1.00 C ATOM 284 SG CYS A 21 4.180 17.394 -2.764 1.00 1.00 S ATOM 0 H CYS A 21 4.698 21.403 -1.481 1.00 1.00 H new ATOM 0 HA CYS A 21 2.775 20.189 -3.058 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.022 19.558 -3.375 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.278 19.229 -1.673 1.00 1.00 H new ATOM 289 N LYS A 22 2.814 19.026 0.055 1.00 1.00 N ATOM 290 CA LYS A 22 2.075 18.370 1.126 1.00 1.00 C ATOM 291 C LYS A 22 0.644 18.894 1.185 1.00 1.00 C ATOM 292 O LYS A 22 -0.304 18.128 1.002 1.00 1.00 O ATOM 293 CB LYS A 22 2.838 18.615 2.440 1.00 1.00 C ATOM 294 CG LYS A 22 2.109 18.219 3.738 1.00 1.00 C ATOM 295 CD LYS A 22 2.880 18.632 5.010 1.00 1.00 C ATOM 296 CE LYS A 22 3.994 17.675 5.470 1.00 1.00 C ATOM 297 NZ LYS A 22 5.056 17.497 4.463 1.00 1.00 N ATOM 0 H LYS A 22 3.724 19.370 0.363 1.00 1.00 H new ATOM 0 HA LYS A 22 2.002 17.297 0.949 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.779 18.067 2.396 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.088 19.674 2.498 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.123 18.683 3.751 1.00 1.00 H new ATOM 0 HG3 LYS A 22 1.954 17.140 3.747 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.321 19.614 4.840 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.164 18.741 5.825 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.435 18.056 6.391 1.00 1.00 H new ATOM 0 HE3 LYS A 22 3.557 16.704 5.704 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 5.801 16.883 4.849 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 4.655 17.059 3.609 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 5.462 18.423 4.219 1.00 1.00 H new ATOM 311 N ASN A 23 0.503 20.193 1.465 1.00 1.00 N ATOM 312 CA ASN A 23 -0.793 20.844 1.560 1.00 1.00 C ATOM 313 C ASN A 23 -1.591 20.530 0.306 1.00 1.00 C ATOM 314 O ASN A 23 -2.606 19.848 0.380 1.00 1.00 O ATOM 315 CB ASN A 23 -0.621 22.362 1.743 1.00 1.00 C ATOM 316 CG ASN A 23 -1.894 23.167 1.448 1.00 1.00 C ATOM 317 OD1 ASN A 23 -3.019 22.713 1.642 1.00 1.00 O ATOM 318 ND2 ASN A 23 -1.727 24.390 0.952 1.00 1.00 N ATOM 0 H ASN A 23 1.291 20.819 1.632 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.332 20.470 2.430 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.304 22.562 2.767 1.00 1.00 H new ATOM 0 HB3 ASN A 23 0.178 22.710 1.088 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.539 24.965 0.727 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -0.787 24.753 0.796 1.00 1.00 H new ATOM 325 N GLN A 24 -1.120 21.004 -0.847 1.00 1.00 N ATOM 326 CA GLN A 24 -1.879 20.892 -2.079 1.00 1.00 C ATOM 327 C GLN A 24 -2.292 19.446 -2.345 1.00 1.00 C ATOM 328 O GLN A 24 -3.441 19.211 -2.713 1.00 1.00 O ATOM 329 CB GLN A 24 -1.109 21.522 -3.241 1.00 1.00 C ATOM 330 CG GLN A 24 -1.088 23.049 -3.070 1.00 1.00 C ATOM 331 CD GLN A 24 -0.353 23.807 -4.171 1.00 1.00 C ATOM 332 OE1 GLN A 24 0.295 24.813 -3.902 1.00 1.00 O ATOM 333 NE2 GLN A 24 -0.433 23.345 -5.414 1.00 1.00 N ATOM 0 H GLN A 24 -0.217 21.468 -0.947 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.807 21.454 -1.975 1.00 1.00 H new ATOM 0 HB2 GLN A 24 -0.091 21.134 -3.270 1.00 1.00 H new ATOM 0 HB3 GLN A 24 -1.578 21.257 -4.189 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -2.116 23.409 -3.024 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -0.624 23.287 -2.113 1.00 1.00 H new ATOM 0 HE21 GLN A 24 -0.978 22.506 -5.612 1.00 1.00 H new ATOM 0 HE22 GLN A 24 0.051 23.829 -6.170 1.00 1.00 H new ATOM 342 N CYS A 25 -1.407 18.474 -2.107 1.00 1.00 N ATOM 343 CA CYS A 25 -1.787 17.077 -2.221 1.00 1.00 C ATOM 344 C CYS A 25 -2.985 16.746 -1.340 1.00 1.00 C ATOM 345 O CYS A 25 -4.045 16.417 -1.863 1.00 1.00 O ATOM 346 CB CYS A 25 -0.666 16.106 -1.852 1.00 1.00 C ATOM 347 SG CYS A 25 -1.321 14.424 -1.917 1.00 1.00 S ATOM 0 H CYS A 25 -0.436 18.633 -1.838 1.00 1.00 H new ATOM 0 HA CYS A 25 -2.032 16.949 -3.275 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.171 16.214 -2.542 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.287 16.327 -0.854 1.00 1.00 H new ATOM 352 N ILE A 26 -2.807 16.791 -0.016 1.00 1.00 N ATOM 353 CA ILE A 26 -3.812 16.267 0.908 1.00 1.00 C ATOM 354 C ILE A 26 -5.060 17.159 0.943 1.00 1.00 C ATOM 355 O ILE A 26 -6.122 16.756 1.423 1.00 1.00 O ATOM 356 CB ILE A 26 -3.190 16.008 2.295 1.00 1.00 C ATOM 357 CG1 ILE A 26 -3.003 17.301 3.102 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.870 15.235 2.134 1.00 1.00 C ATOM 359 CD1 ILE A 26 -2.261 17.097 4.425 1.00 1.00 C ATOM 0 H ILE A 26 -1.981 17.183 0.436 1.00 1.00 H new ATOM 0 HA ILE A 26 -4.159 15.300 0.544 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.884 15.397 2.871 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.455 18.022 2.495 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.981 17.736 3.307 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.433 15.053 3.116 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -2.064 14.282 1.641 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -1.177 15.821 1.531 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -2.166 18.053 4.940 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -2.819 16.401 5.051 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -1.269 16.692 4.227 1.00 1.00 H new ATOM 371 N ASN A 27 -4.932 18.377 0.416 1.00 1.00 N ATOM 372 CA ASN A 27 -6.004 19.340 0.272 1.00 1.00 C ATOM 373 C ASN A 27 -6.828 19.000 -0.973 1.00 1.00 C ATOM 374 O ASN A 27 -7.997 18.625 -0.841 1.00 1.00 O ATOM 375 CB ASN A 27 -5.355 20.725 0.235 1.00 1.00 C ATOM 376 CG ASN A 27 -6.319 21.894 0.325 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.479 21.800 -0.061 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.822 23.014 0.846 1.00 1.00 N ATOM 0 H ASN A 27 -4.040 18.726 0.066 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.709 19.319 1.103 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.644 20.797 1.058 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.784 20.816 -0.689 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.413 23.840 0.937 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.850 23.046 1.154 1.00 1.00 H new ATOM 385 N LEU A 28 -6.223 19.065 -2.166 1.00 1.00 N ATOM 386 CA LEU A 28 -6.926 18.847 -3.425 1.00 1.00 C ATOM 387 C LEU A 28 -7.291 17.372 -3.590 1.00 1.00 C ATOM 388 O LEU A 28 -8.469 17.052 -3.740 1.00 1.00 O ATOM 389 CB LEU A 28 -6.096 19.344 -4.619 1.00 1.00 C ATOM 390 CG LEU A 28 -6.180 20.861 -4.863 1.00 1.00 C ATOM 391 CD1 LEU A 28 -5.719 21.706 -3.670 1.00 1.00 C ATOM 392 CD2 LEU A 28 -5.324 21.213 -6.084 1.00 1.00 C ATOM 0 H LEU A 28 -5.230 19.271 -2.279 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.849 19.427 -3.400 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -5.053 19.071 -4.460 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -6.428 18.825 -5.518 1.00 1.00 H new ATOM 0 HG LEU A 28 -7.232 21.097 -5.024 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -5.807 22.764 -3.918 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -6.342 21.483 -2.804 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -4.680 21.473 -3.439 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -5.375 22.286 -6.267 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -4.289 20.926 -5.898 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -5.698 20.678 -6.957 1.00 1.00 H new ATOM 404 N GLU A 29 -6.307 16.465 -3.535 1.00 1.00 N ATOM 405 CA GLU A 29 -6.606 15.039 -3.467 1.00 1.00 C ATOM 406 C GLU A 29 -6.730 14.685 -1.984 1.00 1.00 C ATOM 407 O GLU A 29 -6.572 15.551 -1.129 1.00 1.00 O ATOM 408 CB GLU A 29 -5.632 14.195 -4.313 1.00 1.00 C ATOM 409 CG GLU A 29 -4.127 14.381 -4.073 1.00 1.00 C ATOM 410 CD GLU A 29 -3.290 13.637 -5.112 1.00 1.00 C ATOM 411 OE1 GLU A 29 -3.834 12.832 -5.862 1.00 1.00 O ATOM 412 OE2 GLU A 29 -1.952 13.912 -5.161 1.00 1.00 O ATOM 0 H GLU A 29 -5.313 16.694 -3.536 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.557 14.789 -3.938 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -5.870 13.144 -4.148 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.832 14.406 -5.364 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -3.883 15.443 -4.103 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -3.871 14.023 -3.076 1.00 1.00 H new ATOM 420 N LYS A 30 -7.135 13.461 -1.646 1.00 1.00 N ATOM 421 CA LYS A 30 -7.527 13.098 -0.281 1.00 1.00 C ATOM 422 C LYS A 30 -6.529 12.181 0.430 1.00 1.00 C ATOM 423 O LYS A 30 -6.874 11.574 1.445 1.00 1.00 O ATOM 424 CB LYS A 30 -8.993 12.642 -0.259 1.00 1.00 C ATOM 425 CG LYS A 30 -9.954 13.750 -0.752 1.00 1.00 C ATOM 426 CD LYS A 30 -10.519 14.707 0.320 1.00 1.00 C ATOM 427 CE LYS A 30 -9.526 15.509 1.183 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.614 16.384 0.412 1.00 1.00 N ATOM 0 H LYS A 30 -7.201 12.691 -2.311 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.478 13.991 0.342 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -9.107 11.758 -0.887 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -9.266 12.350 0.755 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.430 14.347 -1.499 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.793 13.272 -1.257 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -11.173 15.420 -0.183 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -11.145 14.120 0.993 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.088 16.122 1.888 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -8.930 14.812 1.772 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -7.836 16.701 1.025 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -8.226 15.855 -0.395 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -9.139 17.212 0.064 1.00 1.00 H new ATOM 442 N ALA A 31 -5.322 12.045 -0.130 1.00 1.00 N ATOM 443 CA ALA A 31 -4.161 11.403 0.488 1.00 1.00 C ATOM 444 C ALA A 31 -3.987 11.778 1.969 1.00 1.00 C ATOM 445 O ALA A 31 -4.539 12.777 2.430 1.00 1.00 O ATOM 446 CB ALA A 31 -2.924 11.869 -0.276 1.00 1.00 C ATOM 0 H ALA A 31 -5.121 12.395 -1.067 1.00 1.00 H new ATOM 0 HA ALA A 31 -4.303 10.323 0.444 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -2.035 11.410 0.157 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -3.011 11.576 -1.322 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.842 12.954 -0.208 1.00 1.00 H new ATOM 452 N ARG A 32 -3.218 10.978 2.719 1.00 1.00 N ATOM 453 CA ARG A 32 -3.020 11.198 4.148 1.00 1.00 C ATOM 454 C ARG A 32 -1.933 12.238 4.401 1.00 1.00 C ATOM 455 O ARG A 32 -2.255 13.354 4.796 1.00 1.00 O ATOM 456 CB ARG A 32 -2.727 9.872 4.880 1.00 1.00 C ATOM 457 CG ARG A 32 -3.814 8.789 4.764 1.00 1.00 C ATOM 458 CD ARG A 32 -5.022 8.973 5.703 1.00 1.00 C ATOM 459 NE ARG A 32 -5.742 10.240 5.496 1.00 1.00 N ATOM 460 CZ ARG A 32 -6.335 10.613 4.351 1.00 1.00 C ATOM 461 NH1 ARG A 32 -6.539 9.725 3.375 1.00 1.00 N ATOM 462 NH2 ARG A 32 -6.688 11.884 4.158 1.00 1.00 N ATOM 0 H ARG A 32 -2.721 10.167 2.351 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.948 11.596 4.558 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -1.792 9.465 4.494 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -2.568 10.089 5.936 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -4.173 8.765 3.735 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -3.361 7.818 4.966 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -5.714 8.144 5.558 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -4.679 8.924 6.736 1.00 1.00 H new ATOM 0 HE ARG A 32 -5.794 10.885 6.284 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -6.244 8.756 3.497 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -6.990 10.015 2.508 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -6.508 12.579 4.882 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -7.138 12.161 3.286 1.00 1.00 H new ATOM 476 N HIS A 33 -0.660 11.862 4.254 1.00 1.00 N ATOM 477 CA HIS A 33 0.452 12.800 4.282 1.00 1.00 C ATOM 478 C HIS A 33 1.025 12.984 2.879 1.00 1.00 C ATOM 479 O HIS A 33 0.938 12.095 2.029 1.00 1.00 O ATOM 480 CB HIS A 33 1.503 12.396 5.325 1.00 1.00 C ATOM 481 CG HIS A 33 1.987 10.972 5.247 1.00 1.00 C ATOM 482 ND1 HIS A 33 1.248 9.913 5.750 1.00 1.00 N ATOM 483 CD2 HIS A 33 3.174 10.420 4.828 1.00 1.00 C ATOM 484 CE1 HIS A 33 1.987 8.803 5.600 1.00 1.00 C ATOM 485 NE2 HIS A 33 3.171 9.044 5.034 1.00 1.00 N ATOM 0 H HIS A 33 -0.376 10.893 4.112 1.00 1.00 H new ATOM 0 HA HIS A 33 0.086 13.775 4.602 1.00 1.00 H new ATOM 0 HB2 HIS A 33 2.363 13.059 5.223 1.00 1.00 H new ATOM 0 HB3 HIS A 33 1.086 12.565 6.318 1.00 1.00 H new ATOM 0 HD1 HIS A 33 0.315 9.967 6.159 1.00 1.00 H new ATOM 0 HD2 HIS A 33 3.994 10.976 4.399 1.00 1.00 H new ATOM 0 HE1 HIS A 33 1.659 7.820 5.905 1.00 1.00 H new ATOM 493 N GLY A 34 1.648 14.141 2.659 1.00 1.00 N ATOM 494 CA GLY A 34 2.440 14.430 1.482 1.00 1.00 C ATOM 495 C GLY A 34 3.717 15.103 1.948 1.00 1.00 C ATOM 496 O GLY A 34 3.746 15.645 3.052 1.00 1.00 O ATOM 0 H GLY A 34 1.610 14.919 3.317 1.00 1.00 H new ATOM 0 HA2 GLY A 34 2.666 13.513 0.937 1.00 1.00 H new ATOM 0 HA3 GLY A 34 1.891 15.079 0.800 1.00 1.00 H new ATOM 500 N SER A 35 4.792 15.026 1.167 1.00 1.00 N ATOM 501 CA SER A 35 6.107 15.500 1.574 1.00 1.00 C ATOM 502 C SER A 35 7.043 15.271 0.391 1.00 1.00 C ATOM 503 O SER A 35 7.532 14.160 0.181 1.00 1.00 O ATOM 504 CB SER A 35 6.617 14.767 2.841 1.00 1.00 C ATOM 505 OG SER A 35 6.875 15.671 3.909 1.00 1.00 O ATOM 0 H SER A 35 4.772 14.630 0.227 1.00 1.00 H new ATOM 0 HA SER A 35 6.063 16.557 1.839 1.00 1.00 H new ATOM 0 HB2 SER A 35 5.877 14.032 3.158 1.00 1.00 H new ATOM 0 HB3 SER A 35 7.528 14.219 2.601 1.00 1.00 H new ATOM 0 HG SER A 35 7.748 15.468 4.306 1.00 1.00 H new ATOM 511 N CYS A 36 7.306 16.338 -0.357 1.00 1.00 N ATOM 512 CA CYS A 36 8.241 16.300 -1.462 1.00 1.00 C ATOM 513 C CYS A 36 9.669 16.234 -0.927 1.00 1.00 C ATOM 514 O CYS A 36 9.969 16.793 0.129 1.00 1.00 O ATOM 515 CB CYS A 36 8.064 17.553 -2.311 1.00 1.00 C ATOM 516 SG CYS A 36 9.412 17.896 -3.443 1.00 1.00 S ATOM 0 H CYS A 36 6.874 17.250 -0.209 1.00 1.00 H new ATOM 0 HA CYS A 36 8.051 15.417 -2.072 1.00 1.00 H new ATOM 0 HB2 CYS A 36 7.142 17.458 -2.885 1.00 1.00 H new ATOM 0 HB3 CYS A 36 7.939 18.409 -1.648 1.00 1.00 H new ATOM 521 N ASN A 37 10.517 15.517 -1.667 1.00 1.00 N ATOM 522 CA ASN A 37 11.922 15.275 -1.388 1.00 1.00 C ATOM 523 C ASN A 37 12.724 15.666 -2.632 1.00 1.00 C ATOM 524 O ASN A 37 12.147 15.866 -3.704 1.00 1.00 O ATOM 525 CB ASN A 37 12.097 13.780 -1.073 1.00 1.00 C ATOM 526 CG ASN A 37 13.574 13.409 -0.987 1.00 1.00 C ATOM 527 OD1 ASN A 37 14.335 14.069 -0.287 1.00 1.00 O ATOM 528 ND2 ASN A 37 14.018 12.439 -1.778 1.00 1.00 N ATOM 0 H ASN A 37 10.216 15.064 -2.530 1.00 1.00 H new ATOM 0 HA ASN A 37 12.272 15.860 -0.538 1.00 1.00 H new ATOM 0 HB2 ASN A 37 11.603 13.543 -0.131 1.00 1.00 H new ATOM 0 HB3 ASN A 37 11.613 13.183 -1.846 1.00 1.00 H new ATOM 0 HD21 ASN A 37 15.015 12.227 -1.814 1.00 1.00 H new ATOM 0 HD22 ASN A 37 13.362 11.906 -2.349 1.00 1.00 H new ATOM 535 N TYR A 38 14.051 15.774 -2.520 1.00 1.00 N ATOM 536 CA TYR A 38 14.921 15.921 -3.676 1.00 1.00 C ATOM 537 C TYR A 38 15.051 14.578 -4.397 1.00 1.00 C ATOM 538 O TYR A 38 16.109 13.954 -4.425 1.00 1.00 O ATOM 539 CB TYR A 38 16.280 16.504 -3.260 1.00 1.00 C ATOM 540 CG TYR A 38 17.194 16.781 -4.440 1.00 1.00 C ATOM 541 CD1 TYR A 38 16.824 17.758 -5.383 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.297 15.945 -4.702 1.00 1.00 C ATOM 543 CE1 TYR A 38 17.501 17.847 -6.608 1.00 1.00 C ATOM 544 CE2 TYR A 38 18.970 16.030 -5.933 1.00 1.00 C ATOM 545 CZ TYR A 38 18.540 16.949 -6.904 1.00 1.00 C ATOM 546 OH TYR A 38 19.114 16.949 -8.138 1.00 1.00 O ATOM 0 H TYR A 38 14.544 15.761 -1.627 1.00 1.00 H new ATOM 0 HA TYR A 38 14.482 16.629 -4.379 1.00 1.00 H new ATOM 0 HB2 TYR A 38 16.118 17.430 -2.708 1.00 1.00 H new ATOM 0 HB3 TYR A 38 16.774 15.810 -2.580 1.00 1.00 H new ATOM 0 HD1 TYR A 38 16.017 18.441 -5.163 1.00 1.00 H new ATOM 0 HD2 TYR A 38 18.626 15.237 -3.956 1.00 1.00 H new ATOM 0 HE1 TYR A 38 17.223 18.606 -7.324 1.00 1.00 H new ATOM 0 HE2 TYR A 38 19.817 15.390 -6.132 1.00 1.00 H new ATOM 0 HH TYR A 38 18.468 17.275 -8.799 1.00 1.00 H new ATOM 556 N VAL A 39 13.955 14.127 -5.004 1.00 1.00 N ATOM 557 CA VAL A 39 14.015 12.995 -5.908 1.00 1.00 C ATOM 558 C VAL A 39 14.647 13.529 -7.190 1.00 1.00 C ATOM 559 O VAL A 39 13.958 14.177 -7.973 1.00 1.00 O ATOM 560 CB VAL A 39 12.615 12.407 -6.151 1.00 1.00 C ATOM 561 CG1 VAL A 39 12.710 11.193 -7.086 1.00 1.00 C ATOM 562 CG2 VAL A 39 11.991 11.962 -4.825 1.00 1.00 C ATOM 0 H VAL A 39 13.025 14.528 -4.884 1.00 1.00 H new ATOM 0 HA VAL A 39 14.604 12.175 -5.497 1.00 1.00 H new ATOM 0 HB VAL A 39 11.993 13.177 -6.608 1.00 1.00 H new ATOM 0 HG11 VAL A 39 11.714 10.783 -7.252 1.00 1.00 H new ATOM 0 HG12 VAL A 39 13.140 11.501 -8.039 1.00 1.00 H new ATOM 0 HG13 VAL A 39 13.344 10.432 -6.631 1.00 1.00 H new ATOM 0 HG21 VAL A 39 11.000 11.548 -5.010 1.00 1.00 H new ATOM 0 HG22 VAL A 39 12.622 11.202 -4.363 1.00 1.00 H new ATOM 0 HG23 VAL A 39 11.907 12.819 -4.157 1.00 1.00 H new ATOM 572 N PHE A 40 15.945 13.288 -7.386 1.00 1.00 N ATOM 573 CA PHE A 40 16.729 13.712 -8.546 1.00 1.00 C ATOM 574 C PHE A 40 15.974 13.546 -9.885 1.00 1.00 C ATOM 575 O PHE A 40 15.132 12.653 -10.019 1.00 1.00 O ATOM 576 CB PHE A 40 18.038 12.902 -8.527 1.00 1.00 C ATOM 577 CG PHE A 40 18.960 13.040 -9.724 1.00 1.00 C ATOM 578 CD1 PHE A 40 18.759 12.240 -10.867 1.00 1.00 C ATOM 579 CD2 PHE A 40 20.048 13.933 -9.682 1.00 1.00 C ATOM 580 CE1 PHE A 40 19.609 12.370 -11.978 1.00 1.00 C ATOM 581 CE2 PHE A 40 20.897 14.063 -10.794 1.00 1.00 C ATOM 582 CZ PHE A 40 20.677 13.284 -11.943 1.00 1.00 C ATOM 0 H PHE A 40 16.503 12.768 -6.709 1.00 1.00 H new ATOM 0 HA PHE A 40 16.930 14.781 -8.476 1.00 1.00 H new ATOM 0 HB2 PHE A 40 18.598 13.186 -7.636 1.00 1.00 H new ATOM 0 HB3 PHE A 40 17.781 11.848 -8.419 1.00 1.00 H new ATOM 0 HD1 PHE A 40 17.950 11.525 -10.889 1.00 1.00 H new ATOM 0 HD2 PHE A 40 20.230 14.519 -8.793 1.00 1.00 H new ATOM 0 HE1 PHE A 40 19.442 11.768 -12.859 1.00 1.00 H new ATOM 0 HE2 PHE A 40 21.720 14.762 -10.766 1.00 1.00 H new ATOM 0 HZ PHE A 40 21.328 13.387 -12.799 1.00 1.00 H new ATOM 592 N PRO A 41 16.236 14.378 -10.907 1.00 1.00 N ATOM 593 CA PRO A 41 17.105 15.544 -10.875 1.00 1.00 C ATOM 594 C PRO A 41 16.372 16.777 -10.348 1.00 1.00 C ATOM 595 O PRO A 41 16.972 17.584 -9.643 1.00 1.00 O ATOM 596 CB PRO A 41 17.560 15.740 -12.323 1.00 1.00 C ATOM 597 CG PRO A 41 16.371 15.233 -13.139 1.00 1.00 C ATOM 598 CD PRO A 41 15.806 14.105 -12.272 1.00 1.00 C ATOM 0 HA PRO A 41 17.949 15.400 -10.200 1.00 1.00 H new ATOM 0 HB2 PRO A 41 17.778 16.786 -12.538 1.00 1.00 H new ATOM 0 HB3 PRO A 41 18.466 15.175 -12.540 1.00 1.00 H new ATOM 0 HG2 PRO A 41 15.634 16.019 -13.308 1.00 1.00 H new ATOM 0 HG3 PRO A 41 16.681 14.871 -14.119 1.00 1.00 H new ATOM 0 HD2 PRO A 41 14.718 14.073 -12.337 1.00 1.00 H new ATOM 0 HD3 PRO A 41 16.174 13.136 -12.608 1.00 1.00 H new ATOM 606 N ALA A 42 15.087 16.924 -10.684 1.00 1.00 N ATOM 607 CA ALA A 42 14.227 17.998 -10.207 1.00 1.00 C ATOM 608 C ALA A 42 13.197 17.423 -9.235 1.00 1.00 C ATOM 609 O ALA A 42 12.750 16.285 -9.418 1.00 1.00 O ATOM 610 CB ALA A 42 13.537 18.665 -11.399 1.00 1.00 C ATOM 0 H ALA A 42 14.608 16.279 -11.313 1.00 1.00 H new ATOM 0 HA ALA A 42 14.819 18.750 -9.685 1.00 1.00 H new ATOM 0 HB1 ALA A 42 12.893 19.469 -11.043 1.00 1.00 H new ATOM 0 HB2 ALA A 42 14.290 19.074 -12.073 1.00 1.00 H new ATOM 0 HB3 ALA A 42 12.936 17.927 -11.931 1.00 1.00 H new ATOM 616 N HIS A 43 12.803 18.229 -8.241 1.00 1.00 N ATOM 617 CA HIS A 43 11.929 17.833 -7.146 1.00 1.00 C ATOM 618 C HIS A 43 10.553 17.442 -7.691 1.00 1.00 C ATOM 619 O HIS A 43 10.005 18.150 -8.531 1.00 1.00 O ATOM 620 CB HIS A 43 11.701 19.040 -6.230 1.00 1.00 C ATOM 621 CG HIS A 43 12.784 19.331 -5.231 1.00 1.00 C ATOM 622 ND1 HIS A 43 12.875 18.637 -4.036 1.00 1.00 N ATOM 623 CD2 HIS A 43 13.746 20.308 -5.161 1.00 1.00 C ATOM 624 CE1 HIS A 43 13.842 19.219 -3.309 1.00 1.00 C ATOM 625 NE2 HIS A 43 14.424 20.236 -3.948 1.00 1.00 N ATOM 0 H HIS A 43 13.097 19.204 -8.181 1.00 1.00 H new ATOM 0 HA HIS A 43 12.392 17.000 -6.617 1.00 1.00 H new ATOM 0 HB2 HIS A 43 11.566 19.923 -6.855 1.00 1.00 H new ATOM 0 HB3 HIS A 43 10.768 18.887 -5.688 1.00 1.00 H new ATOM 0 HD1 HIS A 43 12.312 17.833 -3.759 1.00 1.00 H new ATOM 0 HD2 HIS A 43 13.948 21.031 -5.938 1.00 1.00 H new ATOM 0 HE1 HIS A 43 14.119 18.899 -2.315 1.00 1.00 H new ATOM 633 N LYS A 44 9.973 16.357 -7.177 1.00 1.00 N ATOM 634 CA LYS A 44 8.680 15.828 -7.602 1.00 1.00 C ATOM 635 C LYS A 44 7.746 15.842 -6.398 1.00 1.00 C ATOM 636 O LYS A 44 8.186 15.557 -5.283 1.00 1.00 O ATOM 637 CB LYS A 44 8.864 14.395 -8.112 1.00 1.00 C ATOM 638 CG LYS A 44 9.807 14.353 -9.320 1.00 1.00 C ATOM 639 CD LYS A 44 10.258 12.913 -9.590 1.00 1.00 C ATOM 640 CE LYS A 44 11.418 12.857 -10.596 1.00 1.00 C ATOM 641 NZ LYS A 44 12.604 13.609 -10.133 1.00 1.00 N ATOM 0 H LYS A 44 10.403 15.808 -6.433 1.00 1.00 H new ATOM 0 HA LYS A 44 8.259 16.433 -8.405 1.00 1.00 H new ATOM 0 HB2 LYS A 44 9.264 13.771 -7.313 1.00 1.00 H new ATOM 0 HB3 LYS A 44 7.896 13.977 -8.388 1.00 1.00 H new ATOM 0 HG2 LYS A 44 9.302 14.754 -10.199 1.00 1.00 H new ATOM 0 HG3 LYS A 44 10.675 14.985 -9.135 1.00 1.00 H new ATOM 0 HD2 LYS A 44 10.566 12.447 -8.654 1.00 1.00 H new ATOM 0 HD3 LYS A 44 9.417 12.334 -9.972 1.00 1.00 H new ATOM 0 HE2 LYS A 44 11.695 11.817 -10.769 1.00 1.00 H new ATOM 0 HE3 LYS A 44 11.086 13.261 -11.552 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 13.465 13.170 -10.517 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 12.541 14.593 -10.463 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 12.641 13.594 -9.094 1.00 1.00 H new ATOM 655 N CYS A 45 6.474 16.194 -6.596 1.00 1.00 N ATOM 656 CA CYS A 45 5.546 16.324 -5.486 1.00 1.00 C ATOM 657 C CYS A 45 5.154 14.943 -4.971 1.00 1.00 C ATOM 658 O CYS A 45 4.115 14.409 -5.348 1.00 1.00 O ATOM 659 CB CYS A 45 4.329 17.171 -5.872 1.00 1.00 C ATOM 660 SG CYS A 45 3.096 17.350 -4.548 1.00 1.00 S ATOM 0 H CYS A 45 6.071 16.392 -7.512 1.00 1.00 H new ATOM 0 HA CYS A 45 6.041 16.854 -4.672 1.00 1.00 H new ATOM 0 HB2 CYS A 45 4.670 18.162 -6.172 1.00 1.00 H new ATOM 0 HB3 CYS A 45 3.849 16.722 -6.742 1.00 1.00 H new ATOM 665 N ILE A 46 5.993 14.362 -4.109 1.00 1.00 N ATOM 666 CA ILE A 46 5.753 13.021 -3.600 1.00 1.00 C ATOM 667 C ILE A 46 4.689 13.110 -2.511 1.00 1.00 C ATOM 668 O ILE A 46 4.858 13.806 -1.503 1.00 1.00 O ATOM 669 CB ILE A 46 7.024 12.356 -3.039 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.251 12.414 -3.966 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.699 10.893 -2.699 1.00 1.00 C ATOM 672 CD1 ILE A 46 7.960 11.959 -5.402 1.00 1.00 C ATOM 0 H ILE A 46 6.841 14.803 -3.753 1.00 1.00 H new ATOM 0 HA ILE A 46 5.420 12.396 -4.429 1.00 1.00 H new ATOM 0 HB ILE A 46 7.308 12.928 -2.156 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.631 13.435 -3.988 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.041 11.789 -3.549 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.589 10.406 -2.300 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.903 10.861 -1.955 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.374 10.373 -3.601 1.00 1.00 H new ATOM 0 HD11 ILE A 46 8.871 12.027 -5.997 1.00 1.00 H new ATOM 0 HD12 ILE A 46 7.609 10.927 -5.393 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.193 12.599 -5.838 1.00 1.00 H new ATOM 684 N CYS A 47 3.592 12.383 -2.726 1.00 1.00 N ATOM 685 CA CYS A 47 2.509 12.257 -1.777 1.00 1.00 C ATOM 686 C CYS A 47 2.256 10.785 -1.473 1.00 1.00 C ATOM 687 O CYS A 47 2.373 9.949 -2.364 1.00 1.00 O ATOM 688 CB CYS A 47 1.289 12.989 -2.299 1.00 1.00 C ATOM 689 SG CYS A 47 0.088 13.233 -0.991 1.00 1.00 S ATOM 0 H CYS A 47 3.438 11.858 -3.587 1.00 1.00 H new ATOM 0 HA CYS A 47 2.771 12.725 -0.828 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.586 13.953 -2.711 1.00 1.00 H new ATOM 0 HB3 CYS A 47 0.838 12.420 -3.112 1.00 1.00 H new ATOM 694 N TYR A 48 1.959 10.458 -0.212 1.00 1.00 N ATOM 695 CA TYR A 48 1.941 9.086 0.270 1.00 1.00 C ATOM 696 C TYR A 48 0.501 8.619 0.465 1.00 1.00 C ATOM 697 O TYR A 48 -0.156 9.014 1.430 1.00 1.00 O ATOM 698 CB TYR A 48 2.771 9.028 1.562 1.00 1.00 C ATOM 699 CG TYR A 48 4.166 9.611 1.412 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.362 10.992 1.582 1.00 1.00 C ATOM 701 CD2 TYR A 48 5.230 8.812 0.955 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.577 11.583 1.205 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.465 9.401 0.623 1.00 1.00 C ATOM 704 CZ TYR A 48 6.627 10.794 0.715 1.00 1.00 C ATOM 705 OH TYR A 48 7.791 11.382 0.320 1.00 1.00 O ATOM 0 H TYR A 48 1.724 11.147 0.503 1.00 1.00 H new ATOM 0 HA TYR A 48 2.386 8.404 -0.455 1.00 1.00 H new ATOM 0 HB2 TYR A 48 2.243 9.567 2.348 1.00 1.00 H new ATOM 0 HB3 TYR A 48 2.852 7.991 1.886 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.575 11.600 2.004 1.00 1.00 H new ATOM 0 HD2 TYR A 48 5.099 7.744 0.859 1.00 1.00 H new ATOM 0 HE1 TYR A 48 5.704 12.652 1.293 1.00 1.00 H new ATOM 0 HE2 TYR A 48 7.288 8.782 0.298 1.00 1.00 H new ATOM 0 HH TYR A 48 7.674 12.355 0.295 1.00 1.00 H new ATOM 715 N PHE A 49 -0.012 7.797 -0.458 1.00 1.00 N ATOM 716 CA PHE A 49 -1.378 7.304 -0.374 1.00 1.00 C ATOM 717 C PHE A 49 -1.343 5.942 0.318 1.00 1.00 C ATOM 718 O PHE A 49 -0.418 5.172 0.069 1.00 1.00 O ATOM 719 CB PHE A 49 -2.002 7.115 -1.761 1.00 1.00 C ATOM 720 CG PHE A 49 -1.907 8.229 -2.789 1.00 1.00 C ATOM 721 CD1 PHE A 49 -1.522 9.539 -2.442 1.00 1.00 C ATOM 722 CD2 PHE A 49 -2.373 7.968 -4.091 1.00 1.00 C ATOM 723 CE1 PHE A 49 -1.570 10.564 -3.399 1.00 1.00 C ATOM 724 CE2 PHE A 49 -2.459 9.002 -5.036 1.00 1.00 C ATOM 725 CZ PHE A 49 -2.044 10.298 -4.690 1.00 1.00 C ATOM 0 H PHE A 49 0.505 7.463 -1.271 1.00 1.00 H new ATOM 0 HA PHE A 49 -1.975 8.032 0.175 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -1.551 6.226 -2.202 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.060 6.897 -1.615 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -1.189 9.755 -1.437 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -2.666 6.965 -4.365 1.00 1.00 H new ATOM 0 HE1 PHE A 49 -1.241 11.559 -3.140 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -2.843 8.802 -6.025 1.00 1.00 H new ATOM 0 HZ PHE A 49 -2.090 11.092 -5.421 1.00 1.00 H new ATOM 735 N PRO A 50 -2.342 5.594 1.133 1.00 1.00 N ATOM 736 CA PRO A 50 -2.468 4.250 1.653 1.00 1.00 C ATOM 737 C PRO A 50 -2.693 3.310 0.466 1.00 1.00 C ATOM 738 O PRO A 50 -3.495 3.609 -0.418 1.00 1.00 O ATOM 739 CB PRO A 50 -3.672 4.303 2.596 1.00 1.00 C ATOM 740 CG PRO A 50 -4.552 5.395 1.982 1.00 1.00 C ATOM 741 CD PRO A 50 -3.541 6.368 1.368 1.00 1.00 C ATOM 0 HA PRO A 50 -1.591 3.888 2.190 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -4.191 3.345 2.640 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -3.375 4.551 3.615 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -5.227 4.990 1.228 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -5.171 5.882 2.735 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -3.921 6.792 0.439 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -3.342 7.202 2.041 1.00 1.00 H new ATOM 749 N CYS A 51 -1.942 2.212 0.411 1.00 1.00 N ATOM 750 CA CYS A 51 -1.933 1.277 -0.703 1.00 1.00 C ATOM 751 C CYS A 51 -1.204 0.022 -0.227 1.00 1.00 C ATOM 752 O CYS A 51 -0.653 0.055 0.874 1.00 1.00 O ATOM 753 CB CYS A 51 -1.226 1.903 -1.914 1.00 1.00 C ATOM 754 SG CYS A 51 0.545 1.577 -2.025 1.00 1.00 S ATOM 755 OXT CYS A 51 -1.209 -1.058 -1.055 1.00 0.00 O ATOM 0 H CYS A 51 -1.307 1.944 1.163 1.00 1.00 H new ATOM 0 HA CYS A 51 -2.947 1.028 -1.017 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -1.704 1.537 -2.823 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -1.379 2.982 -1.886 1.00 1.00 H new