USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=9 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= -0.262 K(o=1.2,f=-11!) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 179:sc= 0.72 (180deg=-0.184) USER MOD Set 1.3: A 35 SER OG : rot 57:sc= 0.762 USER MOD Set 2.1: A 23 ASN : amide:sc= 0.789 K(o=1.5,f=-1.8) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.747 K(o=1.5,f=-1.8!) USER MOD Set 3.1: A 8 SER OG : rot 36:sc= 2.05 USER MOD Set 3.2: A 10 THR OG1 : rot -112:sc= 1.1 USER MOD Single : A 12 SER OG : rot 4:sc= 1.46 USER MOD Single : A 17 ASN : amide:sc= 0.882 K(o=0.88,f=-6.2!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.45 X(o=-0.45,f=-0.18) USER MOD Single : A 30 LYS NZ :NH3+ 144:sc= 2.65 (180deg=0.0547!) USER MOD Single : A 33 HIS : no HD1:sc= -0.774 X(o=-0.77,f=-0.38) USER MOD Single : A 37 ASN : amide:sc= 0.33 K(o=0.33,f=-7.4!) USER MOD Single : A 38 TYR OH : rot -28:sc= 1.19 USER MOD Single : A 43 HIS : no HD1:sc= -0.0515 X(o=-0.052,f=-0.04) USER MOD Single : A 44 LYS NZ :NH3+ 170:sc= 2.61 (180deg=2.33) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 1.872 2.818 2.347 1.00 1.00 N ATOM 38 CA LEU A 3 1.356 3.814 1.424 1.00 1.00 C ATOM 39 C LEU A 3 2.001 3.633 0.052 1.00 1.00 C ATOM 40 O LEU A 3 3.175 3.262 -0.058 1.00 1.00 O ATOM 41 CB LEU A 3 1.594 5.240 1.924 1.00 1.00 C ATOM 42 CG LEU A 3 1.031 5.507 3.330 1.00 1.00 C ATOM 43 CD1 LEU A 3 2.135 5.387 4.389 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.438 6.916 3.407 1.00 1.00 C ATOM 0 HA LEU A 3 0.279 3.666 1.351 1.00 1.00 H new ATOM 0 HB2 LEU A 3 2.666 5.439 1.928 1.00 1.00 H new ATOM 0 HB3 LEU A 3 1.142 5.941 1.223 1.00 1.00 H new ATOM 0 HG LEU A 3 0.256 4.765 3.523 1.00 1.00 H new ATOM 0 HD11 LEU A 3 1.715 5.580 5.376 1.00 1.00 H new ATOM 0 HD12 LEU A 3 2.556 4.382 4.364 1.00 1.00 H new ATOM 0 HD13 LEU A 3 2.920 6.114 4.180 1.00 1.00 H new ATOM 0 HD21 LEU A 3 0.043 7.090 4.408 1.00 1.00 H new ATOM 0 HD22 LEU A 3 1.214 7.650 3.190 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.367 7.012 2.678 1.00 1.00 H new ATOM 56 N CYS A 4 1.243 3.933 -0.998 1.00 1.00 N ATOM 57 CA CYS A 4 1.736 4.015 -2.359 1.00 1.00 C ATOM 58 C CYS A 4 2.177 5.451 -2.592 1.00 1.00 C ATOM 59 O CYS A 4 1.351 6.357 -2.707 1.00 1.00 O ATOM 60 CB CYS A 4 0.688 3.553 -3.376 1.00 1.00 C ATOM 61 SG CYS A 4 0.602 1.760 -3.559 1.00 1.00 S ATOM 0 H CYS A 4 0.245 4.130 -0.919 1.00 1.00 H new ATOM 0 HA CYS A 4 2.581 3.340 -2.499 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -0.290 3.926 -3.073 1.00 1.00 H new ATOM 0 HB3 CYS A 4 0.913 3.999 -4.345 1.00 1.00 H new ATOM 66 N GLU A 5 3.496 5.641 -2.613 1.00 1.00 N ATOM 67 CA GLU A 5 4.146 6.872 -3.021 1.00 1.00 C ATOM 68 C GLU A 5 3.875 7.131 -4.509 1.00 1.00 C ATOM 69 O GLU A 5 4.235 6.305 -5.350 1.00 1.00 O ATOM 70 CB GLU A 5 5.647 6.791 -2.681 1.00 1.00 C ATOM 71 CG GLU A 5 6.508 5.849 -3.547 1.00 1.00 C ATOM 72 CD GLU A 5 5.922 4.448 -3.725 1.00 1.00 C ATOM 73 OE1 GLU A 5 5.674 3.762 -2.730 1.00 1.00 O ATOM 74 OE2 GLU A 5 5.633 4.068 -4.997 1.00 1.00 O ATOM 0 H GLU A 5 4.157 4.915 -2.336 1.00 1.00 H new ATOM 0 HA GLU A 5 3.740 7.724 -2.477 1.00 1.00 H new ATOM 0 HB2 GLU A 5 6.066 7.795 -2.752 1.00 1.00 H new ATOM 0 HB3 GLU A 5 5.743 6.479 -1.641 1.00 1.00 H new ATOM 0 HG2 GLU A 5 6.644 6.301 -4.530 1.00 1.00 H new ATOM 0 HG3 GLU A 5 7.497 5.762 -3.096 1.00 1.00 H new ATOM 82 N ARG A 6 3.241 8.254 -4.840 1.00 1.00 N ATOM 83 CA ARG A 6 3.052 8.725 -6.206 1.00 1.00 C ATOM 84 C ARG A 6 3.376 10.218 -6.199 1.00 1.00 C ATOM 85 O ARG A 6 3.071 10.881 -5.209 1.00 1.00 O ATOM 86 CB ARG A 6 1.581 8.518 -6.635 1.00 1.00 C ATOM 87 CG ARG A 6 1.441 8.068 -8.101 1.00 1.00 C ATOM 88 CD ARG A 6 0.254 8.663 -8.873 1.00 1.00 C ATOM 89 NE ARG A 6 0.406 10.118 -9.041 1.00 1.00 N ATOM 90 CZ ARG A 6 0.074 10.875 -10.100 1.00 1.00 C ATOM 91 NH1 ARG A 6 -0.580 10.358 -11.145 1.00 1.00 N ATOM 92 NH2 ARG A 6 0.408 12.166 -10.089 1.00 1.00 N ATOM 0 H ARG A 6 2.834 8.878 -4.143 1.00 1.00 H new ATOM 0 HA ARG A 6 3.690 8.180 -6.902 1.00 1.00 H new ATOM 0 HB2 ARG A 6 1.120 7.773 -5.986 1.00 1.00 H new ATOM 0 HB3 ARG A 6 1.032 9.449 -6.492 1.00 1.00 H new ATOM 0 HG2 ARG A 6 2.359 8.325 -8.629 1.00 1.00 H new ATOM 0 HG3 ARG A 6 1.355 6.982 -8.121 1.00 1.00 H new ATOM 0 HD2 ARG A 6 0.177 8.187 -9.851 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -0.673 8.450 -8.341 1.00 1.00 H new ATOM 0 HE ARG A 6 0.817 10.616 -8.251 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -0.837 9.371 -11.148 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -0.822 10.951 -11.939 1.00 1.00 H new ATOM 0 HH21 ARG A 6 0.904 12.558 -9.289 1.00 1.00 H new ATOM 0 HH22 ARG A 6 0.167 12.762 -10.881 1.00 1.00 H new ATOM 106 N PRO A 7 3.989 10.787 -7.249 1.00 1.00 N ATOM 107 CA PRO A 7 4.056 12.233 -7.366 1.00 1.00 C ATOM 108 C PRO A 7 2.623 12.762 -7.233 1.00 1.00 C ATOM 109 O PRO A 7 1.711 12.095 -7.720 1.00 1.00 O ATOM 110 CB PRO A 7 4.646 12.502 -8.754 1.00 1.00 C ATOM 111 CG PRO A 7 5.495 11.255 -9.009 1.00 1.00 C ATOM 112 CD PRO A 7 4.686 10.139 -8.344 1.00 1.00 C ATOM 0 HA PRO A 7 4.668 12.721 -6.607 1.00 1.00 H new ATOM 0 HB2 PRO A 7 3.868 12.623 -9.508 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.248 13.411 -8.769 1.00 1.00 H new ATOM 0 HG2 PRO A 7 5.632 11.072 -10.075 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.489 11.348 -8.571 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.986 9.686 -9.046 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.335 9.341 -7.983 1.00 1.00 H new ATOM 120 N SER A 8 2.392 13.883 -6.543 1.00 1.00 N ATOM 121 CA SER A 8 1.042 14.359 -6.226 1.00 1.00 C ATOM 122 C SER A 8 0.078 14.201 -7.407 1.00 1.00 C ATOM 123 O SER A 8 0.425 14.490 -8.554 1.00 1.00 O ATOM 124 CB SER A 8 1.103 15.806 -5.740 1.00 1.00 C ATOM 125 OG SER A 8 -0.159 16.457 -5.772 1.00 1.00 O ATOM 0 H SER A 8 3.135 14.486 -6.189 1.00 1.00 H new ATOM 0 HA SER A 8 0.644 13.736 -5.425 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.489 15.825 -4.721 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.808 16.362 -6.359 1.00 1.00 H new ATOM 0 HG SER A 8 -0.863 15.818 -5.533 1.00 1.00 H new ATOM 131 N GLY A 9 -1.124 13.692 -7.115 1.00 1.00 N ATOM 132 CA GLY A 9 -2.186 13.487 -8.084 1.00 1.00 C ATOM 133 C GLY A 9 -2.438 14.770 -8.866 1.00 1.00 C ATOM 134 O GLY A 9 -2.549 14.741 -10.087 1.00 1.00 O ATOM 0 H GLY A 9 -1.384 13.406 -6.171 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.914 12.683 -8.768 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -3.099 13.178 -7.575 1.00 1.00 H new ATOM 138 N THR A 10 -2.482 15.898 -8.153 1.00 1.00 N ATOM 139 CA THR A 10 -2.628 17.206 -8.761 1.00 1.00 C ATOM 140 C THR A 10 -1.253 17.707 -9.197 1.00 1.00 C ATOM 141 O THR A 10 -1.027 18.003 -10.370 1.00 1.00 O ATOM 142 CB THR A 10 -3.284 18.149 -7.741 1.00 1.00 C ATOM 143 OG1 THR A 10 -2.693 18.008 -6.459 1.00 1.00 O ATOM 144 CG2 THR A 10 -4.766 17.804 -7.594 1.00 1.00 C ATOM 0 H THR A 10 -2.416 15.921 -7.135 1.00 1.00 H new ATOM 0 HA THR A 10 -3.264 17.162 -9.645 1.00 1.00 H new ATOM 0 HB THR A 10 -3.148 19.167 -8.105 1.00 1.00 H new ATOM 0 HG1 THR A 10 -3.340 17.604 -5.843 1.00 1.00 H new ATOM 0 HG21 THR A 10 -5.226 18.476 -6.869 1.00 1.00 H new ATOM 0 HG22 THR A 10 -5.263 17.915 -8.558 1.00 1.00 H new ATOM 0 HG23 THR A 10 -4.868 16.775 -7.250 1.00 1.00 H new ATOM 152 N TRP A 11 -0.320 17.814 -8.251 1.00 1.00 N ATOM 153 CA TRP A 11 0.951 18.474 -8.487 1.00 1.00 C ATOM 154 C TRP A 11 1.938 17.464 -9.071 1.00 1.00 C ATOM 155 O TRP A 11 2.965 17.138 -8.477 1.00 1.00 O ATOM 156 CB TRP A 11 1.400 19.162 -7.193 1.00 1.00 C ATOM 157 CG TRP A 11 2.461 20.210 -7.291 1.00 1.00 C ATOM 158 CD1 TRP A 11 3.444 20.299 -8.215 1.00 1.00 C ATOM 159 CD2 TRP A 11 2.675 21.322 -6.379 1.00 1.00 C ATOM 160 NE1 TRP A 11 4.242 21.388 -7.939 1.00 1.00 N ATOM 161 CE2 TRP A 11 3.811 22.057 -6.814 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.023 21.772 -5.214 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.283 23.183 -6.127 1.00 1.00 C ATOM 164 CZ3 TRP A 11 2.524 22.861 -4.483 1.00 1.00 C ATOM 165 CH2 TRP A 11 3.664 23.549 -4.922 1.00 1.00 C ATOM 0 H TRP A 11 -0.429 17.446 -7.306 1.00 1.00 H new ATOM 0 HA TRP A 11 0.876 19.268 -9.230 1.00 1.00 H new ATOM 0 HB2 TRP A 11 0.522 19.617 -6.734 1.00 1.00 H new ATOM 0 HB3 TRP A 11 1.754 18.390 -6.509 1.00 1.00 H new ATOM 0 HD1 TRP A 11 3.583 19.620 -9.043 1.00 1.00 H new ATOM 0 HE1 TRP A 11 5.050 21.664 -8.497 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.126 21.273 -4.879 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 5.109 23.759 -6.518 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 2.027 23.171 -3.575 1.00 1.00 H new ATOM 0 HH2 TRP A 11 4.066 24.360 -4.333 1.00 1.00 H new ATOM 176 N SER A 12 1.652 17.020 -10.295 1.00 1.00 N ATOM 177 CA SER A 12 2.488 16.067 -11.007 1.00 1.00 C ATOM 178 C SER A 12 3.550 16.866 -11.763 1.00 1.00 C ATOM 179 O SER A 12 3.547 16.909 -12.991 1.00 1.00 O ATOM 180 CB SER A 12 1.609 15.259 -11.972 1.00 1.00 C ATOM 181 OG SER A 12 0.652 14.495 -11.259 1.00 1.00 O ATOM 0 H SER A 12 0.828 17.316 -10.819 1.00 1.00 H new ATOM 0 HA SER A 12 2.974 15.367 -10.327 1.00 1.00 H new ATOM 0 HB2 SER A 12 1.102 15.934 -12.661 1.00 1.00 H new ATOM 0 HB3 SER A 12 2.233 14.599 -12.574 1.00 1.00 H new ATOM 0 HG SER A 12 0.717 14.699 -10.303 1.00 1.00 H new ATOM 187 N GLY A 13 4.442 17.521 -11.015 1.00 1.00 N ATOM 188 CA GLY A 13 5.450 18.409 -11.573 1.00 1.00 C ATOM 189 C GLY A 13 6.527 18.738 -10.543 1.00 1.00 C ATOM 190 O GLY A 13 6.588 18.113 -9.482 1.00 1.00 O ATOM 0 H GLY A 13 4.480 17.445 -9.999 1.00 1.00 H new ATOM 0 HA2 GLY A 13 5.908 17.942 -12.445 1.00 1.00 H new ATOM 0 HA3 GLY A 13 4.978 19.330 -11.916 1.00 1.00 H new ATOM 194 N VAL A 14 7.379 19.718 -10.868 1.00 1.00 N ATOM 195 CA VAL A 14 8.466 20.151 -10.000 1.00 1.00 C ATOM 196 C VAL A 14 7.878 20.596 -8.657 1.00 1.00 C ATOM 197 O VAL A 14 6.846 21.261 -8.643 1.00 1.00 O ATOM 198 CB VAL A 14 9.291 21.264 -10.673 1.00 1.00 C ATOM 199 CG1 VAL A 14 10.453 21.718 -9.777 1.00 1.00 C ATOM 200 CG2 VAL A 14 9.874 20.782 -12.009 1.00 1.00 C ATOM 0 H VAL A 14 7.328 20.232 -11.747 1.00 1.00 H new ATOM 0 HA VAL A 14 9.153 19.324 -9.820 1.00 1.00 H new ATOM 0 HB VAL A 14 8.613 22.100 -10.842 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.015 22.504 -10.281 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.059 22.101 -8.836 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.111 20.872 -9.578 1.00 1.00 H new ATOM 0 HG21 VAL A 14 10.452 21.586 -12.465 1.00 1.00 H new ATOM 0 HG22 VAL A 14 10.522 19.923 -11.835 1.00 1.00 H new ATOM 0 HG23 VAL A 14 9.062 20.495 -12.678 1.00 1.00 H new ATOM 210 N CYS A 15 8.539 20.286 -7.536 1.00 1.00 N ATOM 211 CA CYS A 15 7.902 20.453 -6.228 1.00 1.00 C ATOM 212 C CYS A 15 7.754 21.901 -5.784 1.00 1.00 C ATOM 213 O CYS A 15 6.794 22.206 -5.085 1.00 1.00 O ATOM 214 CB CYS A 15 8.635 19.679 -5.119 1.00 1.00 C ATOM 215 SG CYS A 15 9.626 20.692 -3.983 1.00 1.00 S ATOM 0 H CYS A 15 9.493 19.926 -7.508 1.00 1.00 H new ATOM 0 HA CYS A 15 6.903 20.043 -6.375 1.00 1.00 H new ATOM 0 HB2 CYS A 15 7.897 19.127 -4.537 1.00 1.00 H new ATOM 0 HB3 CYS A 15 9.289 18.942 -5.585 1.00 1.00 H new ATOM 220 N GLY A 16 8.727 22.769 -6.068 1.00 1.00 N ATOM 221 CA GLY A 16 8.729 24.138 -5.564 1.00 1.00 C ATOM 222 C GLY A 16 9.010 24.248 -4.055 1.00 1.00 C ATOM 223 O GLY A 16 9.855 25.042 -3.651 1.00 1.00 O ATOM 0 H GLY A 16 9.532 22.541 -6.652 1.00 1.00 H new ATOM 0 HA2 GLY A 16 9.480 24.713 -6.106 1.00 1.00 H new ATOM 0 HA3 GLY A 16 7.763 24.595 -5.778 1.00 1.00 H new ATOM 227 N ASN A 17 8.299 23.490 -3.212 1.00 1.00 N ATOM 228 CA ASN A 17 8.307 23.637 -1.760 1.00 1.00 C ATOM 229 C ASN A 17 7.550 22.491 -1.076 1.00 1.00 C ATOM 230 O ASN A 17 6.420 22.176 -1.446 1.00 1.00 O ATOM 231 CB ASN A 17 7.665 24.974 -1.362 1.00 1.00 C ATOM 232 CG ASN A 17 7.542 25.082 0.153 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.510 24.743 0.725 1.00 1.00 O ATOM 234 ND2 ASN A 17 8.604 25.514 0.825 1.00 1.00 N ATOM 0 H ASN A 17 7.688 22.739 -3.534 1.00 1.00 H new ATOM 0 HA ASN A 17 9.346 23.611 -1.431 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.266 25.800 -1.743 1.00 1.00 H new ATOM 0 HB3 ASN A 17 6.679 25.060 -1.819 1.00 1.00 H new ATOM 0 HD21 ASN A 17 8.575 25.571 1.843 1.00 1.00 H new ATOM 0 HD22 ASN A 17 9.448 25.789 0.323 1.00 1.00 H new ATOM 241 N ASN A 18 8.165 21.903 -0.042 1.00 1.00 N ATOM 242 CA ASN A 18 7.634 20.811 0.764 1.00 1.00 C ATOM 243 C ASN A 18 6.216 21.056 1.263 1.00 1.00 C ATOM 244 O ASN A 18 5.302 20.290 0.970 1.00 1.00 O ATOM 245 CB ASN A 18 8.572 20.598 1.955 1.00 1.00 C ATOM 246 CG ASN A 18 8.195 19.331 2.706 1.00 1.00 C ATOM 247 OD1 ASN A 18 7.190 19.280 3.410 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.982 18.277 2.540 1.00 1.00 N ATOM 0 H ASN A 18 9.093 22.195 0.266 1.00 1.00 H new ATOM 0 HA ASN A 18 7.581 19.926 0.130 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.603 20.529 1.607 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.519 21.455 2.626 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.759 17.396 3.003 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.811 18.347 1.950 1.00 1.00 H new ATOM 255 N ASN A 19 6.068 22.089 2.085 1.00 1.00 N ATOM 256 CA ASN A 19 4.813 22.425 2.741 1.00 1.00 C ATOM 257 C ASN A 19 3.700 22.652 1.721 1.00 1.00 C ATOM 258 O ASN A 19 2.612 22.098 1.863 1.00 1.00 O ATOM 259 CB ASN A 19 4.982 23.651 3.642 1.00 1.00 C ATOM 260 CG ASN A 19 3.651 24.001 4.300 1.00 1.00 C ATOM 261 OD1 ASN A 19 3.231 23.336 5.239 1.00 1.00 O ATOM 262 ND2 ASN A 19 2.969 25.031 3.806 1.00 1.00 N ATOM 0 H ASN A 19 6.830 22.726 2.317 1.00 1.00 H new ATOM 0 HA ASN A 19 4.526 21.579 3.365 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.733 23.451 4.406 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.341 24.497 3.056 1.00 1.00 H new ATOM 0 HD21 ASN A 19 2.068 25.287 4.210 1.00 1.00 H new ATOM 0 HD22 ASN A 19 3.347 25.565 3.023 1.00 1.00 H new ATOM 269 N ALA A 20 3.967 23.462 0.693 1.00 1.00 N ATOM 270 CA ALA A 20 2.996 23.712 -0.363 1.00 1.00 C ATOM 271 C ALA A 20 2.585 22.395 -1.018 1.00 1.00 C ATOM 272 O ALA A 20 1.395 22.094 -1.094 1.00 1.00 O ATOM 273 CB ALA A 20 3.560 24.692 -1.392 1.00 1.00 C ATOM 0 H ALA A 20 4.852 23.955 0.574 1.00 1.00 H new ATOM 0 HA ALA A 20 2.107 24.168 0.074 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.820 24.866 -2.173 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.800 25.636 -0.902 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.464 24.274 -1.836 1.00 1.00 H new ATOM 279 N CYS A 21 3.573 21.611 -1.470 1.00 1.00 N ATOM 280 CA CYS A 21 3.351 20.306 -2.084 1.00 1.00 C ATOM 281 C CYS A 21 2.436 19.439 -1.212 1.00 1.00 C ATOM 282 O CYS A 21 1.368 19.005 -1.647 1.00 1.00 O ATOM 283 CB CYS A 21 4.694 19.600 -2.305 1.00 1.00 C ATOM 284 SG CYS A 21 4.563 17.804 -2.463 1.00 1.00 S ATOM 0 H CYS A 21 4.557 21.873 -1.416 1.00 1.00 H new ATOM 0 HA CYS A 21 2.861 20.456 -3.046 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.160 20.001 -3.205 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.357 19.834 -1.472 1.00 1.00 H new ATOM 289 N LYS A 22 2.877 19.208 0.028 1.00 1.00 N ATOM 290 CA LYS A 22 2.186 18.448 1.057 1.00 1.00 C ATOM 291 C LYS A 22 0.732 18.901 1.148 1.00 1.00 C ATOM 292 O LYS A 22 -0.190 18.111 0.925 1.00 1.00 O ATOM 293 CB LYS A 22 2.944 18.692 2.374 1.00 1.00 C ATOM 294 CG LYS A 22 2.280 18.120 3.638 1.00 1.00 C ATOM 295 CD LYS A 22 3.047 18.476 4.929 1.00 1.00 C ATOM 296 CE LYS A 22 4.230 17.558 5.287 1.00 1.00 C ATOM 297 NZ LYS A 22 5.306 17.573 4.279 1.00 1.00 N ATOM 0 H LYS A 22 3.775 19.568 0.352 1.00 1.00 H new ATOM 0 HA LYS A 22 2.170 17.382 0.831 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.942 18.263 2.283 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.070 19.767 2.506 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.260 18.499 3.710 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.212 17.036 3.548 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.420 19.496 4.837 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.342 18.468 5.760 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.639 17.863 6.250 1.00 1.00 H new ATOM 0 HE3 LYS A 22 3.866 16.537 5.405 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 6.079 16.949 4.587 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 4.933 17.238 3.368 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 5.666 18.542 4.170 1.00 1.00 H new ATOM 311 N ASN A 23 0.552 20.179 1.503 1.00 1.00 N ATOM 312 CA ASN A 23 -0.756 20.775 1.691 1.00 1.00 C ATOM 313 C ASN A 23 -1.597 20.521 0.455 1.00 1.00 C ATOM 314 O ASN A 23 -2.569 19.783 0.533 1.00 1.00 O ATOM 315 CB ASN A 23 -0.638 22.281 1.973 1.00 1.00 C ATOM 316 CG ASN A 23 -1.970 23.013 1.782 1.00 1.00 C ATOM 317 OD1 ASN A 23 -3.013 22.592 2.274 1.00 1.00 O ATOM 318 ND2 ASN A 23 -1.959 24.116 1.038 1.00 1.00 N ATOM 0 H ASN A 23 1.324 20.826 1.667 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.238 20.319 2.556 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.286 22.431 2.994 1.00 1.00 H new ATOM 0 HB3 ASN A 23 0.111 22.715 1.311 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.826 24.626 0.869 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -1.083 24.452 0.637 1.00 1.00 H new ATOM 325 N GLN A 24 -1.221 21.104 -0.684 1.00 1.00 N ATOM 326 CA GLN A 24 -2.021 21.008 -1.893 1.00 1.00 C ATOM 327 C GLN A 24 -2.384 19.561 -2.196 1.00 1.00 C ATOM 328 O GLN A 24 -3.551 19.287 -2.470 1.00 1.00 O ATOM 329 CB GLN A 24 -1.306 21.679 -3.067 1.00 1.00 C ATOM 330 CG GLN A 24 -1.314 23.205 -2.886 1.00 1.00 C ATOM 331 CD GLN A 24 -0.585 23.957 -3.993 1.00 1.00 C ATOM 332 OE1 GLN A 24 0.102 24.938 -3.729 1.00 1.00 O ATOM 333 NE2 GLN A 24 -0.721 23.519 -5.243 1.00 1.00 N ATOM 0 H GLN A 24 -0.364 21.648 -0.789 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.957 21.543 -1.732 1.00 1.00 H new ATOM 0 HB2 GLN A 24 -0.280 21.318 -3.133 1.00 1.00 H new ATOM 0 HB3 GLN A 24 -1.798 21.413 -4.003 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -2.347 23.551 -2.843 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -0.855 23.451 -1.929 1.00 1.00 H new ATOM 0 HE21 GLN A 24 -1.298 22.701 -5.437 1.00 1.00 H new ATOM 0 HE22 GLN A 24 -0.248 24.002 -6.007 1.00 1.00 H new ATOM 342 N CYS A 25 -1.426 18.631 -2.095 1.00 1.00 N ATOM 343 CA CYS A 25 -1.748 17.236 -2.328 1.00 1.00 C ATOM 344 C CYS A 25 -2.902 16.766 -1.449 1.00 1.00 C ATOM 345 O CYS A 25 -3.951 16.396 -1.968 1.00 1.00 O ATOM 346 CB CYS A 25 -0.574 16.288 -2.104 1.00 1.00 C ATOM 347 SG CYS A 25 -1.116 14.618 -2.526 1.00 1.00 S ATOM 0 H CYS A 25 -0.452 18.820 -1.860 1.00 1.00 H new ATOM 0 HA CYS A 25 -2.028 17.198 -3.381 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.275 16.580 -2.722 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.243 16.330 -1.066 1.00 1.00 H new ATOM 352 N ILE A 26 -2.709 16.761 -0.127 1.00 1.00 N ATOM 353 CA ILE A 26 -3.672 16.109 0.764 1.00 1.00 C ATOM 354 C ILE A 26 -4.924 16.979 0.959 1.00 1.00 C ATOM 355 O ILE A 26 -5.987 16.502 1.368 1.00 1.00 O ATOM 356 CB ILE A 26 -2.972 15.755 2.094 1.00 1.00 C ATOM 357 CG1 ILE A 26 -2.785 16.988 2.997 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.633 15.059 1.803 1.00 1.00 C ATOM 359 CD1 ILE A 26 -1.982 16.702 4.269 1.00 1.00 C ATOM 0 H ILE A 26 -1.912 17.191 0.342 1.00 1.00 H new ATOM 0 HA ILE A 26 -4.023 15.181 0.313 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.614 15.068 2.646 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.283 17.771 2.429 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.765 17.375 3.276 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.141 14.810 2.743 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -1.813 14.146 1.235 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -0.994 15.726 1.224 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -1.891 17.616 4.855 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -2.494 15.942 4.859 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -0.989 16.344 3.999 1.00 1.00 H new ATOM 371 N ASN A 27 -4.814 18.261 0.612 1.00 1.00 N ATOM 372 CA ASN A 27 -5.892 19.225 0.706 1.00 1.00 C ATOM 373 C ASN A 27 -6.837 18.979 -0.461 1.00 1.00 C ATOM 374 O ASN A 27 -8.008 18.672 -0.239 1.00 1.00 O ATOM 375 CB ASN A 27 -5.290 20.632 0.727 1.00 1.00 C ATOM 376 CG ASN A 27 -6.288 21.745 1.001 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.450 21.673 0.617 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.825 22.797 1.670 1.00 1.00 N ATOM 0 H ASN A 27 -3.948 18.660 0.250 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.471 19.121 1.624 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.509 20.667 1.487 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.809 20.821 -0.233 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.444 23.580 1.880 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.851 22.820 1.973 1.00 1.00 H new ATOM 385 N LEU A 28 -6.316 18.999 -1.694 1.00 1.00 N ATOM 386 CA LEU A 28 -7.108 18.707 -2.877 1.00 1.00 C ATOM 387 C LEU A 28 -7.436 17.210 -2.914 1.00 1.00 C ATOM 388 O LEU A 28 -8.573 16.831 -2.623 1.00 1.00 O ATOM 389 CB LEU A 28 -6.399 19.205 -4.145 1.00 1.00 C ATOM 390 CG LEU A 28 -6.604 20.709 -4.413 1.00 1.00 C ATOM 391 CD1 LEU A 28 -6.038 21.610 -3.308 1.00 1.00 C ATOM 392 CD2 LEU A 28 -5.942 21.080 -5.743 1.00 1.00 C ATOM 0 H LEU A 28 -5.339 19.217 -1.891 1.00 1.00 H new ATOM 0 HA LEU A 28 -8.054 19.246 -2.834 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -5.332 19.002 -4.059 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -6.763 18.638 -5.002 1.00 1.00 H new ATOM 0 HG LEU A 28 -7.681 20.877 -4.443 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -6.218 22.655 -3.563 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -6.528 21.378 -2.362 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -4.966 21.439 -3.213 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -6.085 22.143 -5.936 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -4.876 20.860 -5.692 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -6.394 20.501 -6.548 1.00 1.00 H new ATOM 404 N GLU A 29 -6.460 16.329 -3.160 1.00 1.00 N ATOM 405 CA GLU A 29 -6.731 14.898 -3.246 1.00 1.00 C ATOM 406 C GLU A 29 -6.635 14.315 -1.834 1.00 1.00 C ATOM 407 O GLU A 29 -6.212 14.985 -0.901 1.00 1.00 O ATOM 408 CB GLU A 29 -5.866 14.183 -4.308 1.00 1.00 C ATOM 409 CG GLU A 29 -4.340 14.197 -4.131 1.00 1.00 C ATOM 410 CD GLU A 29 -3.638 15.383 -4.792 1.00 1.00 C ATOM 411 OE1 GLU A 29 -2.538 15.204 -5.314 1.00 1.00 O ATOM 412 OE2 GLU A 29 -4.282 16.578 -4.781 1.00 1.00 O ATOM 0 H GLU A 29 -5.483 16.584 -3.302 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.743 14.726 -3.614 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.186 13.142 -4.353 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -6.093 14.628 -5.277 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -4.110 14.202 -3.066 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -3.931 13.274 -4.541 1.00 1.00 H new ATOM 420 N LYS A 30 -7.147 13.107 -1.627 1.00 1.00 N ATOM 421 CA LYS A 30 -7.365 12.516 -0.309 1.00 1.00 C ATOM 422 C LYS A 30 -6.180 11.701 0.220 1.00 1.00 C ATOM 423 O LYS A 30 -6.341 10.951 1.185 1.00 1.00 O ATOM 424 CB LYS A 30 -8.715 11.782 -0.308 1.00 1.00 C ATOM 425 CG LYS A 30 -9.867 12.652 0.236 1.00 1.00 C ATOM 426 CD LYS A 30 -9.953 14.096 -0.304 1.00 1.00 C ATOM 427 CE LYS A 30 -9.449 15.179 0.682 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.478 16.119 0.082 1.00 1.00 N ATOM 0 H LYS A 30 -7.430 12.494 -2.391 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.423 13.317 0.428 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -8.953 11.466 -1.324 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.632 10.878 0.296 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -10.808 12.149 0.016 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -9.777 12.698 1.321 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -9.373 14.162 -1.224 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -10.989 14.313 -0.564 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.303 15.742 1.058 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -8.987 14.691 1.540 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.628 17.071 0.474 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.511 15.804 0.299 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.611 16.144 -0.949 1.00 1.00 H new ATOM 442 N ALA A 31 -5.011 11.819 -0.415 1.00 1.00 N ATOM 443 CA ALA A 31 -3.735 11.291 0.065 1.00 1.00 C ATOM 444 C ALA A 31 -3.499 11.566 1.561 1.00 1.00 C ATOM 445 O ALA A 31 -4.140 12.443 2.139 1.00 1.00 O ATOM 446 CB ALA A 31 -2.628 11.950 -0.751 1.00 1.00 C ATOM 0 H ALA A 31 -4.926 12.302 -1.309 1.00 1.00 H new ATOM 0 HA ALA A 31 -3.742 10.208 -0.056 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.659 11.577 -0.418 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.764 11.714 -1.806 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.668 13.030 -0.613 1.00 1.00 H new ATOM 452 N ARG A 32 -2.596 10.811 2.202 1.00 1.00 N ATOM 453 CA ARG A 32 -2.348 10.937 3.637 1.00 1.00 C ATOM 454 C ARG A 32 -1.372 12.071 3.927 1.00 1.00 C ATOM 455 O ARG A 32 -1.794 13.117 4.411 1.00 1.00 O ATOM 456 CB ARG A 32 -1.874 9.603 4.246 1.00 1.00 C ATOM 457 CG ARG A 32 -2.870 8.436 4.136 1.00 1.00 C ATOM 458 CD ARG A 32 -3.999 8.446 5.185 1.00 1.00 C ATOM 459 NE ARG A 32 -4.861 9.635 5.100 1.00 1.00 N ATOM 460 CZ ARG A 32 -5.583 9.980 4.024 1.00 1.00 C ATOM 461 NH1 ARG A 32 -5.797 9.096 3.047 1.00 1.00 N ATOM 462 NH2 ARG A 32 -6.055 11.221 3.896 1.00 1.00 N ATOM 0 H ARG A 32 -2.024 10.103 1.742 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.293 11.189 4.118 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -0.944 9.311 3.759 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -1.645 9.765 5.299 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -3.317 8.451 3.142 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -2.320 7.499 4.224 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -4.611 7.553 5.059 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -3.560 8.394 6.181 1.00 1.00 H new ATOM 0 HE ARG A 32 -4.913 10.241 5.919 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -5.411 8.155 3.117 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -6.347 9.362 2.230 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -5.867 11.915 4.620 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -6.603 11.476 3.075 1.00 1.00 H new ATOM 476 N HIS A 33 -0.073 11.836 3.732 1.00 1.00 N ATOM 477 CA HIS A 33 0.945 12.877 3.754 1.00 1.00 C ATOM 478 C HIS A 33 1.452 13.138 2.336 1.00 1.00 C ATOM 479 O HIS A 33 1.202 12.353 1.418 1.00 1.00 O ATOM 480 CB HIS A 33 2.054 12.549 4.765 1.00 1.00 C ATOM 481 CG HIS A 33 2.621 11.157 4.677 1.00 1.00 C ATOM 482 ND1 HIS A 33 1.996 10.069 5.265 1.00 1.00 N ATOM 483 CD2 HIS A 33 3.801 10.667 4.171 1.00 1.00 C ATOM 484 CE1 HIS A 33 2.792 9.005 5.083 1.00 1.00 C ATOM 485 NE2 HIS A 33 3.902 9.299 4.404 1.00 1.00 N ATOM 0 H HIS A 33 0.302 10.904 3.553 1.00 1.00 H new ATOM 0 HA HIS A 33 0.508 13.812 4.105 1.00 1.00 H new ATOM 0 HB2 HIS A 33 2.867 13.263 4.630 1.00 1.00 H new ATOM 0 HB3 HIS A 33 1.661 12.699 5.770 1.00 1.00 H new ATOM 0 HD2 HIS A 33 4.546 11.261 3.663 1.00 1.00 H new ATOM 0 HE1 HIS A 33 2.559 8.015 5.447 1.00 1.00 H new ATOM 0 HE2 HIS A 33 4.651 8.667 4.121 1.00 1.00 H new ATOM 493 N GLY A 34 2.206 14.227 2.183 1.00 1.00 N ATOM 494 CA GLY A 34 2.964 14.561 0.994 1.00 1.00 C ATOM 495 C GLY A 34 4.175 15.364 1.434 1.00 1.00 C ATOM 496 O GLY A 34 4.208 15.806 2.584 1.00 1.00 O ATOM 0 H GLY A 34 2.304 14.925 2.920 1.00 1.00 H new ATOM 0 HA2 GLY A 34 3.274 13.657 0.470 1.00 1.00 H new ATOM 0 HA3 GLY A 34 2.353 15.138 0.300 1.00 1.00 H new ATOM 500 N SER A 35 5.192 15.499 0.582 1.00 1.00 N ATOM 501 CA SER A 35 6.442 16.184 0.881 1.00 1.00 C ATOM 502 C SER A 35 7.245 16.328 -0.410 1.00 1.00 C ATOM 503 O SER A 35 7.057 15.583 -1.370 1.00 1.00 O ATOM 504 CB SER A 35 7.265 15.396 1.916 1.00 1.00 C ATOM 505 OG SER A 35 6.739 15.577 3.219 1.00 1.00 O ATOM 0 H SER A 35 5.164 15.121 -0.365 1.00 1.00 H new ATOM 0 HA SER A 35 6.219 17.165 1.299 1.00 1.00 H new ATOM 0 HB2 SER A 35 7.260 14.336 1.661 1.00 1.00 H new ATOM 0 HB3 SER A 35 8.304 15.726 1.889 1.00 1.00 H new ATOM 0 HG SER A 35 5.797 15.307 3.232 1.00 1.00 H new ATOM 511 N CYS A 36 8.160 17.291 -0.406 1.00 1.00 N ATOM 512 CA CYS A 36 9.070 17.517 -1.508 1.00 1.00 C ATOM 513 C CYS A 36 10.310 16.650 -1.331 1.00 1.00 C ATOM 514 O CYS A 36 10.962 16.731 -0.291 1.00 1.00 O ATOM 515 CB CYS A 36 9.473 18.982 -1.539 1.00 1.00 C ATOM 516 SG CYS A 36 10.666 19.319 -2.831 1.00 1.00 S ATOM 0 H CYS A 36 8.287 17.939 0.372 1.00 1.00 H new ATOM 0 HA CYS A 36 8.578 17.256 -2.445 1.00 1.00 H new ATOM 0 HB2 CYS A 36 8.588 19.599 -1.693 1.00 1.00 H new ATOM 0 HB3 CYS A 36 9.894 19.263 -0.574 1.00 1.00 H new ATOM 521 N ASN A 37 10.631 15.839 -2.337 1.00 1.00 N ATOM 522 CA ASN A 37 11.858 15.059 -2.418 1.00 1.00 C ATOM 523 C ASN A 37 12.822 15.748 -3.384 1.00 1.00 C ATOM 524 O ASN A 37 12.371 16.446 -4.292 1.00 1.00 O ATOM 525 CB ASN A 37 11.517 13.659 -2.936 1.00 1.00 C ATOM 526 CG ASN A 37 12.772 12.913 -3.356 1.00 1.00 C ATOM 527 OD1 ASN A 37 13.025 12.746 -4.545 1.00 1.00 O ATOM 528 ND2 ASN A 37 13.609 12.546 -2.390 1.00 1.00 N ATOM 0 H ASN A 37 10.022 15.704 -3.144 1.00 1.00 H new ATOM 0 HA ASN A 37 12.325 14.982 -1.436 1.00 1.00 H new ATOM 0 HB2 ASN A 37 10.998 13.097 -2.160 1.00 1.00 H new ATOM 0 HB3 ASN A 37 10.835 13.737 -3.783 1.00 1.00 H new ATOM 0 HD21 ASN A 37 14.499 12.108 -2.626 1.00 1.00 H new ATOM 0 HD22 ASN A 37 13.361 12.703 -1.413 1.00 1.00 H new ATOM 535 N TYR A 38 14.133 15.527 -3.216 1.00 1.00 N ATOM 536 CA TYR A 38 15.150 16.044 -4.118 1.00 1.00 C ATOM 537 C TYR A 38 16.065 14.972 -4.726 1.00 1.00 C ATOM 538 O TYR A 38 17.284 15.123 -4.740 1.00 1.00 O ATOM 539 CB TYR A 38 15.932 17.178 -3.440 1.00 1.00 C ATOM 540 CG TYR A 38 16.808 17.970 -4.402 1.00 1.00 C ATOM 541 CD1 TYR A 38 16.235 18.499 -5.573 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.211 17.942 -4.277 1.00 1.00 C ATOM 543 CE1 TYR A 38 17.044 18.909 -6.642 1.00 1.00 C ATOM 544 CE2 TYR A 38 19.023 18.352 -5.351 1.00 1.00 C ATOM 545 CZ TYR A 38 18.436 18.773 -6.555 1.00 1.00 C ATOM 546 OH TYR A 38 19.213 19.027 -7.646 1.00 1.00 O ATOM 0 H TYR A 38 14.512 14.980 -2.443 1.00 1.00 H new ATOM 0 HA TYR A 38 14.624 16.453 -4.981 1.00 1.00 H new ATOM 0 HB2 TYR A 38 15.228 17.857 -2.959 1.00 1.00 H new ATOM 0 HB3 TYR A 38 16.558 16.757 -2.653 1.00 1.00 H new ATOM 0 HD1 TYR A 38 15.162 18.590 -5.649 1.00 1.00 H new ATOM 0 HD2 TYR A 38 18.664 17.606 -3.356 1.00 1.00 H new ATOM 0 HE1 TYR A 38 16.596 19.329 -7.530 1.00 1.00 H new ATOM 0 HE2 TYR A 38 20.098 18.343 -5.249 1.00 1.00 H new ATOM 0 HH TYR A 38 18.701 18.845 -8.462 1.00 1.00 H new ATOM 556 N VAL A 39 15.503 13.879 -5.248 1.00 1.00 N ATOM 557 CA VAL A 39 16.307 13.000 -6.093 1.00 1.00 C ATOM 558 C VAL A 39 16.586 13.839 -7.348 1.00 1.00 C ATOM 559 O VAL A 39 15.745 14.655 -7.731 1.00 1.00 O ATOM 560 CB VAL A 39 15.552 11.695 -6.409 1.00 1.00 C ATOM 561 CG1 VAL A 39 16.177 10.917 -7.575 1.00 1.00 C ATOM 562 CG2 VAL A 39 15.560 10.776 -5.183 1.00 1.00 C ATOM 0 H VAL A 39 14.535 13.591 -5.108 1.00 1.00 H new ATOM 0 HA VAL A 39 17.231 12.676 -5.615 1.00 1.00 H new ATOM 0 HB VAL A 39 14.539 11.986 -6.685 1.00 1.00 H new ATOM 0 HG11 VAL A 39 15.604 10.007 -7.754 1.00 1.00 H new ATOM 0 HG12 VAL A 39 16.165 11.535 -8.473 1.00 1.00 H new ATOM 0 HG13 VAL A 39 17.206 10.656 -7.328 1.00 1.00 H new ATOM 0 HG21 VAL A 39 15.024 9.856 -5.415 1.00 1.00 H new ATOM 0 HG22 VAL A 39 16.589 10.539 -4.913 1.00 1.00 H new ATOM 0 HG23 VAL A 39 15.073 11.279 -4.348 1.00 1.00 H new ATOM 572 N PHE A 40 17.741 13.671 -7.989 1.00 1.00 N ATOM 573 CA PHE A 40 18.122 14.471 -9.151 1.00 1.00 C ATOM 574 C PHE A 40 17.076 14.360 -10.284 1.00 1.00 C ATOM 575 O PHE A 40 16.259 13.435 -10.291 1.00 1.00 O ATOM 576 CB PHE A 40 19.517 14.022 -9.620 1.00 1.00 C ATOM 577 CG PHE A 40 19.540 12.666 -10.300 1.00 1.00 C ATOM 578 CD1 PHE A 40 19.695 11.489 -9.542 1.00 1.00 C ATOM 579 CD2 PHE A 40 19.358 12.578 -11.694 1.00 1.00 C ATOM 580 CE1 PHE A 40 19.626 10.234 -10.169 1.00 1.00 C ATOM 581 CE2 PHE A 40 19.291 11.323 -12.320 1.00 1.00 C ATOM 582 CZ PHE A 40 19.417 10.150 -11.556 1.00 1.00 C ATOM 0 H PHE A 40 18.438 12.977 -7.718 1.00 1.00 H new ATOM 0 HA PHE A 40 18.157 15.524 -8.871 1.00 1.00 H new ATOM 0 HB2 PHE A 40 19.913 14.768 -10.309 1.00 1.00 H new ATOM 0 HB3 PHE A 40 20.186 13.995 -8.760 1.00 1.00 H new ATOM 0 HD1 PHE A 40 19.867 11.552 -8.478 1.00 1.00 H new ATOM 0 HD2 PHE A 40 19.270 13.479 -12.283 1.00 1.00 H new ATOM 0 HE1 PHE A 40 19.734 9.332 -9.584 1.00 1.00 H new ATOM 0 HE2 PHE A 40 19.143 11.259 -13.388 1.00 1.00 H new ATOM 0 HZ PHE A 40 19.353 9.184 -12.035 1.00 1.00 H new ATOM 592 N PRO A 41 17.036 15.292 -11.248 1.00 1.00 N ATOM 593 CA PRO A 41 17.743 16.563 -11.272 1.00 1.00 C ATOM 594 C PRO A 41 16.962 17.619 -10.479 1.00 1.00 C ATOM 595 O PRO A 41 17.563 18.400 -9.743 1.00 1.00 O ATOM 596 CB PRO A 41 17.841 16.919 -12.757 1.00 1.00 C ATOM 597 CG PRO A 41 16.575 16.315 -13.367 1.00 1.00 C ATOM 598 CD PRO A 41 16.318 15.080 -12.498 1.00 1.00 C ATOM 0 HA PRO A 41 18.729 16.513 -10.809 1.00 1.00 H new ATOM 0 HB2 PRO A 41 17.881 17.998 -12.907 1.00 1.00 H new ATOM 0 HB3 PRO A 41 18.740 16.501 -13.209 1.00 1.00 H new ATOM 0 HG2 PRO A 41 15.739 17.013 -13.331 1.00 1.00 H new ATOM 0 HG3 PRO A 41 16.721 16.047 -14.413 1.00 1.00 H new ATOM 0 HD2 PRO A 41 15.251 14.951 -12.315 1.00 1.00 H new ATOM 0 HD3 PRO A 41 16.668 14.176 -12.997 1.00 1.00 H new ATOM 606 N ALA A 42 15.633 17.642 -10.637 1.00 1.00 N ATOM 607 CA ALA A 42 14.737 18.641 -10.069 1.00 1.00 C ATOM 608 C ALA A 42 13.874 18.049 -8.951 1.00 1.00 C ATOM 609 O ALA A 42 13.662 16.832 -8.893 1.00 1.00 O ATOM 610 CB ALA A 42 13.852 19.207 -11.184 1.00 1.00 C ATOM 0 H ALA A 42 15.140 16.937 -11.185 1.00 1.00 H new ATOM 0 HA ALA A 42 15.335 19.439 -9.629 1.00 1.00 H new ATOM 0 HB1 ALA A 42 13.178 19.956 -10.769 1.00 1.00 H new ATOM 0 HB2 ALA A 42 14.479 19.667 -11.948 1.00 1.00 H new ATOM 0 HB3 ALA A 42 13.269 18.401 -11.630 1.00 1.00 H new ATOM 616 N HIS A 43 13.359 18.942 -8.096 1.00 1.00 N ATOM 617 CA HIS A 43 12.554 18.640 -6.919 1.00 1.00 C ATOM 618 C HIS A 43 11.229 17.994 -7.311 1.00 1.00 C ATOM 619 O HIS A 43 10.605 18.437 -8.270 1.00 1.00 O ATOM 620 CB HIS A 43 12.262 19.945 -6.169 1.00 1.00 C ATOM 621 CG HIS A 43 13.473 20.650 -5.614 1.00 1.00 C ATOM 622 ND1 HIS A 43 13.846 20.551 -4.280 1.00 1.00 N ATOM 623 CD2 HIS A 43 14.402 21.483 -6.189 1.00 1.00 C ATOM 624 CE1 HIS A 43 14.957 21.289 -4.122 1.00 1.00 C ATOM 625 NE2 HIS A 43 15.348 21.882 -5.251 1.00 1.00 N ATOM 0 H HIS A 43 13.504 19.944 -8.218 1.00 1.00 H new ATOM 0 HA HIS A 43 13.109 17.945 -6.289 1.00 1.00 H new ATOM 0 HB2 HIS A 43 11.743 20.625 -6.844 1.00 1.00 H new ATOM 0 HB3 HIS A 43 11.579 19.728 -5.348 1.00 1.00 H new ATOM 0 HD2 HIS A 43 14.398 21.786 -7.226 1.00 1.00 H new ATOM 0 HE1 HIS A 43 15.478 21.391 -3.182 1.00 1.00 H new ATOM 0 HE2 HIS A 43 16.155 22.489 -5.394 1.00 1.00 H new ATOM 633 N LYS A 44 10.775 16.985 -6.561 1.00 1.00 N ATOM 634 CA LYS A 44 9.604 16.178 -6.886 1.00 1.00 C ATOM 635 C LYS A 44 8.594 16.253 -5.741 1.00 1.00 C ATOM 636 O LYS A 44 8.943 15.944 -4.603 1.00 1.00 O ATOM 637 CB LYS A 44 10.050 14.726 -7.110 1.00 1.00 C ATOM 638 CG LYS A 44 11.112 14.652 -8.211 1.00 1.00 C ATOM 639 CD LYS A 44 11.648 13.226 -8.363 1.00 1.00 C ATOM 640 CE LYS A 44 12.667 13.137 -9.510 1.00 1.00 C ATOM 641 NZ LYS A 44 13.772 14.110 -9.375 1.00 1.00 N ATOM 0 H LYS A 44 11.226 16.703 -5.690 1.00 1.00 H new ATOM 0 HA LYS A 44 9.130 16.555 -7.792 1.00 1.00 H new ATOM 0 HB2 LYS A 44 10.450 14.316 -6.183 1.00 1.00 H new ATOM 0 HB3 LYS A 44 9.191 14.114 -7.384 1.00 1.00 H new ATOM 0 HG2 LYS A 44 10.684 14.986 -9.156 1.00 1.00 H new ATOM 0 HG3 LYS A 44 11.933 15.329 -7.975 1.00 1.00 H new ATOM 0 HD2 LYS A 44 12.116 12.909 -7.431 1.00 1.00 H new ATOM 0 HD3 LYS A 44 10.821 12.542 -8.553 1.00 1.00 H new ATOM 0 HE2 LYS A 44 13.080 12.129 -9.545 1.00 1.00 H new ATOM 0 HE3 LYS A 44 12.155 13.305 -10.458 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 14.511 13.895 -10.074 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 13.410 15.071 -9.538 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 14.173 14.049 -8.417 1.00 1.00 H new ATOM 655 N CYS A 45 7.354 16.663 -6.025 1.00 1.00 N ATOM 656 CA CYS A 45 6.290 16.664 -5.026 1.00 1.00 C ATOM 657 C CYS A 45 5.767 15.242 -4.833 1.00 1.00 C ATOM 658 O CYS A 45 4.878 14.811 -5.568 1.00 1.00 O ATOM 659 CB CYS A 45 5.154 17.604 -5.445 1.00 1.00 C ATOM 660 SG CYS A 45 3.724 17.551 -4.341 1.00 1.00 S ATOM 0 H CYS A 45 7.065 16.999 -6.944 1.00 1.00 H new ATOM 0 HA CYS A 45 6.693 17.026 -4.080 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.534 18.625 -5.484 1.00 1.00 H new ATOM 0 HB3 CYS A 45 4.833 17.345 -6.454 1.00 1.00 H new ATOM 665 N ILE A 46 6.325 14.500 -3.875 1.00 1.00 N ATOM 666 CA ILE A 46 5.885 13.142 -3.585 1.00 1.00 C ATOM 667 C ILE A 46 4.660 13.222 -2.684 1.00 1.00 C ATOM 668 O ILE A 46 4.586 14.072 -1.795 1.00 1.00 O ATOM 669 CB ILE A 46 7.004 12.313 -2.928 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.297 12.320 -3.761 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.539 10.869 -2.658 1.00 1.00 C ATOM 672 CD1 ILE A 46 8.141 11.808 -5.198 1.00 1.00 C ATOM 0 H ILE A 46 7.090 14.825 -3.284 1.00 1.00 H new ATOM 0 HA ILE A 46 5.630 12.635 -4.516 1.00 1.00 H new ATOM 0 HB ILE A 46 7.230 12.788 -1.973 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.686 13.338 -3.793 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.043 11.710 -3.252 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.349 10.307 -2.194 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.678 10.883 -1.990 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.261 10.394 -3.599 1.00 1.00 H new ATOM 0 HD11 ILE A 46 9.104 11.851 -5.706 1.00 1.00 H new ATOM 0 HD12 ILE A 46 7.785 10.778 -5.181 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.422 12.431 -5.730 1.00 1.00 H new ATOM 684 N CYS A 47 3.702 12.324 -2.905 1.00 1.00 N ATOM 685 CA CYS A 47 2.533 12.207 -2.067 1.00 1.00 C ATOM 686 C CYS A 47 2.225 10.738 -1.822 1.00 1.00 C ATOM 687 O CYS A 47 2.568 9.898 -2.650 1.00 1.00 O ATOM 688 CB CYS A 47 1.394 12.988 -2.690 1.00 1.00 C ATOM 689 SG CYS A 47 0.143 13.373 -1.472 1.00 1.00 S ATOM 0 H CYS A 47 3.725 11.658 -3.677 1.00 1.00 H new ATOM 0 HA CYS A 47 2.704 12.644 -1.083 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.777 13.910 -3.128 1.00 1.00 H new ATOM 0 HB3 CYS A 47 0.952 12.409 -3.501 1.00 1.00 H new ATOM 694 N TYR A 48 1.653 10.410 -0.662 1.00 1.00 N ATOM 695 CA TYR A 48 1.533 9.032 -0.213 1.00 1.00 C ATOM 696 C TYR A 48 0.063 8.666 -0.017 1.00 1.00 C ATOM 697 O TYR A 48 -0.619 9.245 0.834 1.00 1.00 O ATOM 698 CB TYR A 48 2.371 8.874 1.060 1.00 1.00 C ATOM 699 CG TYR A 48 3.837 9.235 0.894 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.251 10.578 0.988 1.00 1.00 C ATOM 701 CD2 TYR A 48 4.794 8.229 0.661 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.609 10.912 0.867 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.155 8.563 0.548 1.00 1.00 C ATOM 704 CZ TYR A 48 6.562 9.904 0.659 1.00 1.00 C ATOM 705 OH TYR A 48 7.880 10.236 0.557 1.00 1.00 O ATOM 0 H TYR A 48 1.263 11.094 -0.013 1.00 1.00 H new ATOM 0 HA TYR A 48 1.916 8.337 -0.960 1.00 1.00 H new ATOM 0 HB2 TYR A 48 1.942 9.499 1.843 1.00 1.00 H new ATOM 0 HB3 TYR A 48 2.300 7.841 1.402 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.520 11.355 1.154 1.00 1.00 H new ATOM 0 HD2 TYR A 48 4.482 7.199 0.569 1.00 1.00 H new ATOM 0 HE1 TYR A 48 5.920 11.944 0.934 1.00 1.00 H new ATOM 0 HE2 TYR A 48 6.888 7.789 0.376 1.00 1.00 H new ATOM 0 HH TYR A 48 8.412 9.425 0.415 1.00 1.00 H new ATOM 715 N PHE A 49 -0.442 7.734 -0.835 1.00 1.00 N ATOM 716 CA PHE A 49 -1.841 7.335 -0.829 1.00 1.00 C ATOM 717 C PHE A 49 -1.961 6.024 -0.047 1.00 1.00 C ATOM 718 O PHE A 49 -1.032 5.220 -0.088 1.00 1.00 O ATOM 719 CB PHE A 49 -2.341 7.098 -2.263 1.00 1.00 C ATOM 720 CG PHE A 49 -2.027 8.116 -3.351 1.00 1.00 C ATOM 721 CD1 PHE A 49 -1.619 9.433 -3.060 1.00 1.00 C ATOM 722 CD2 PHE A 49 -2.262 7.751 -4.689 1.00 1.00 C ATOM 723 CE1 PHE A 49 -1.356 10.341 -4.101 1.00 1.00 C ATOM 724 CE2 PHE A 49 -2.042 8.672 -5.726 1.00 1.00 C ATOM 725 CZ PHE A 49 -1.538 9.951 -5.438 1.00 1.00 C ATOM 0 H PHE A 49 0.121 7.235 -1.524 1.00 1.00 H new ATOM 0 HA PHE A 49 -2.439 8.124 -0.372 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -1.944 6.138 -2.592 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.425 6.995 -2.217 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -1.508 9.747 -2.033 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -2.614 6.756 -4.920 1.00 1.00 H new ATOM 0 HE1 PHE A 49 -1.014 11.339 -3.872 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -2.261 8.396 -6.747 1.00 1.00 H new ATOM 0 HZ PHE A 49 -1.292 10.631 -6.240 1.00 1.00 H new ATOM 735 N PRO A 50 -3.087 5.758 0.626 1.00 1.00 N ATOM 736 CA PRO A 50 -3.347 4.451 1.203 1.00 1.00 C ATOM 737 C PRO A 50 -3.483 3.447 0.052 1.00 1.00 C ATOM 738 O PRO A 50 -4.087 3.773 -0.970 1.00 1.00 O ATOM 739 CB PRO A 50 -4.655 4.616 1.980 1.00 1.00 C ATOM 740 CG PRO A 50 -5.399 5.691 1.183 1.00 1.00 C ATOM 741 CD PRO A 50 -4.275 6.586 0.654 1.00 1.00 C ATOM 0 HA PRO A 50 -2.559 4.087 1.863 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -5.218 3.684 2.023 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -4.476 4.928 3.009 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -5.982 5.257 0.371 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -6.093 6.248 1.812 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -4.512 6.963 -0.341 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -4.131 7.454 1.298 1.00 1.00 H new ATOM 749 N CYS A 51 -2.901 2.253 0.184 1.00 1.00 N ATOM 750 CA CYS A 51 -2.918 1.245 -0.869 1.00 1.00 C ATOM 751 C CYS A 51 -2.512 -0.108 -0.288 1.00 1.00 C ATOM 752 O CYS A 51 -2.259 -0.192 0.914 1.00 1.00 O ATOM 753 CB CYS A 51 -1.970 1.649 -2.003 1.00 1.00 C ATOM 754 SG CYS A 51 -0.245 1.178 -1.757 1.00 1.00 S ATOM 755 OXT CYS A 51 -2.453 -1.147 -1.166 1.00 0.00 O ATOM 0 H CYS A 51 -2.405 1.961 1.026 1.00 1.00 H new ATOM 0 HA CYS A 51 -3.926 1.167 -1.277 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -2.325 1.200 -2.931 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -2.021 2.730 -2.132 1.00 1.00 H new