USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 426 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 25 TYR OH : rot 180:sc= -0.298 USER MOD Set 1.2: A 29 THR OG1 : rot 140:sc= 1.02 USER MOD Set 1.3: A 31 THR OG1 : rot 80:sc= 1.2 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -162:sc= 0.934 (180deg=0.405) USER MOD Single : A 6 TYR OH : rot 180:sc= -0.564 USER MOD Single : A 8 ASN : amide:sc= -0.0581 K(o=-0.058,f=-3.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 172:sc=-0.00497 (180deg=-0.097) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -1.37 F(o=-5.2!,f=-1.4) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 110:sc= 0 USER MOD Single : A 43 THR OG1 : rot -120:sc= -0.209 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.295 F(o=-3.5!,f=-0.29) USER MOD Single : A 48 LYS NZ :NH3+ -162:sc= -0.088 (180deg=-0.457) USER MOD Single : A 51 LYS NZ :NH3+ 170:sc= -0.0267 (180deg=-0.159) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HD1:sc= -0.0594 X(o=-0.059,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 10.523 5.032 10.026 1.00 0.00 N ATOM 2 CA ARG A 1 9.365 4.660 9.175 1.00 0.00 C ATOM 3 C ARG A 1 9.855 3.995 7.883 1.00 0.00 C ATOM 4 O ARG A 1 10.429 2.910 7.938 1.00 0.00 O ATOM 5 CB ARG A 1 8.544 5.932 8.892 1.00 0.00 C ATOM 6 CG ARG A 1 7.143 5.666 8.351 1.00 0.00 C ATOM 7 CD ARG A 1 6.234 6.871 8.538 1.00 0.00 C ATOM 8 NE ARG A 1 4.862 6.598 8.109 1.00 0.00 N ATOM 9 CZ ARG A 1 3.900 7.522 8.097 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.168 8.770 8.461 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.682 7.215 7.699 1.00 0.00 N ATOM 0 H1 ARG A 1 10.182 5.482 10.899 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.066 4.178 10.266 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.134 5.697 9.510 1.00 0.00 H new ATOM 0 HA ARG A 1 8.728 3.937 9.684 1.00 0.00 H new ATOM 0 HB2 ARG A 1 8.462 6.510 9.813 1.00 0.00 H new ATOM 0 HB3 ARG A 1 9.087 6.549 8.176 1.00 0.00 H new ATOM 0 HG2 ARG A 1 7.203 5.415 7.292 1.00 0.00 H new ATOM 0 HG3 ARG A 1 6.714 4.803 8.859 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.233 7.165 9.588 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.629 7.714 7.972 1.00 0.00 H new ATOM 0 HE ARG A 1 4.629 5.653 7.804 1.00 0.00 H new ATOM 0 HH11 ARG A 1 5.112 9.025 8.751 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.430 9.474 8.451 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.469 6.264 7.397 1.00 0.00 H new ATOM 0 HH22 ARG A 1 1.953 7.928 7.693 1.00 0.00 H new ATOM 27 N ILE A 2 9.618 4.655 6.734 1.00 0.00 N ATOM 28 CA ILE A 2 10.019 4.156 5.390 1.00 0.00 C ATOM 29 C ILE A 2 9.790 2.633 5.221 1.00 0.00 C ATOM 30 O ILE A 2 10.709 1.867 4.925 1.00 0.00 O ATOM 31 CB ILE A 2 11.502 4.539 5.040 1.00 0.00 C ATOM 32 CG1 ILE A 2 11.854 4.125 3.604 1.00 0.00 C ATOM 33 CG2 ILE A 2 12.488 3.927 6.029 1.00 0.00 C ATOM 34 CD1 ILE A 2 13.289 4.433 3.223 1.00 0.00 C ATOM 0 H ILE A 2 9.140 5.556 6.704 1.00 0.00 H new ATOM 0 HA ILE A 2 9.363 4.659 4.679 1.00 0.00 H new ATOM 0 HB ILE A 2 11.583 5.623 5.116 1.00 0.00 H new ATOM 0 HG12 ILE A 2 11.677 3.056 3.488 1.00 0.00 H new ATOM 0 HG13 ILE A 2 11.184 4.636 2.912 1.00 0.00 H new ATOM 0 HG21 ILE A 2 13.503 4.214 5.755 1.00 0.00 H new ATOM 0 HG22 ILE A 2 12.267 4.288 7.033 1.00 0.00 H new ATOM 0 HG23 ILE A 2 12.399 2.841 6.007 1.00 0.00 H new ATOM 0 HD11 ILE A 2 13.469 4.115 2.196 1.00 0.00 H new ATOM 0 HD12 ILE A 2 13.466 5.505 3.307 1.00 0.00 H new ATOM 0 HD13 ILE A 2 13.965 3.901 3.892 1.00 0.00 H new ATOM 46 N PRO A 3 8.550 2.155 5.428 1.00 0.00 N ATOM 47 CA PRO A 3 8.214 0.742 5.314 1.00 0.00 C ATOM 48 C PRO A 3 7.751 0.364 3.907 1.00 0.00 C ATOM 49 O PRO A 3 6.853 -0.461 3.738 1.00 0.00 O ATOM 50 CB PRO A 3 7.061 0.584 6.323 1.00 0.00 C ATOM 51 CG PRO A 3 6.779 1.970 6.838 1.00 0.00 C ATOM 52 CD PRO A 3 7.372 2.911 5.826 1.00 0.00 C ATOM 0 HA PRO A 3 9.070 0.096 5.509 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.179 0.156 5.846 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.341 -0.086 7.136 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.707 2.137 6.946 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.226 2.120 7.821 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.698 3.101 4.990 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.626 3.879 6.257 1.00 0.00 H new ATOM 60 N VAL A 4 8.364 0.978 2.902 1.00 0.00 N ATOM 61 CA VAL A 4 8.017 0.713 1.511 1.00 0.00 C ATOM 62 C VAL A 4 9.289 0.493 0.701 1.00 0.00 C ATOM 63 O VAL A 4 10.315 1.126 0.963 1.00 0.00 O ATOM 64 CB VAL A 4 7.209 1.890 0.885 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.780 1.572 -0.540 1.00 0.00 C ATOM 66 CG2 VAL A 4 5.990 2.237 1.730 1.00 0.00 C ATOM 0 H VAL A 4 9.107 1.666 3.025 1.00 0.00 H new ATOM 0 HA VAL A 4 7.392 -0.180 1.487 1.00 0.00 H new ATOM 0 HB VAL A 4 7.872 2.755 0.862 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.219 2.413 -0.947 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.662 1.393 -1.154 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.151 0.682 -0.541 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.448 3.061 1.266 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.337 1.367 1.800 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.312 2.531 2.729 1.00 0.00 H new ATOM 76 N LYS A 5 9.226 -0.395 -0.285 1.00 0.00 N ATOM 77 CA LYS A 5 10.387 -0.669 -1.123 1.00 0.00 C ATOM 78 C LYS A 5 9.971 -0.879 -2.571 1.00 0.00 C ATOM 79 O LYS A 5 10.201 -0.021 -3.420 1.00 0.00 O ATOM 80 CB LYS A 5 11.148 -1.907 -0.623 1.00 0.00 C ATOM 81 CG LYS A 5 12.651 -1.843 -0.873 1.00 0.00 C ATOM 82 CD LYS A 5 12.987 -1.699 -2.350 1.00 0.00 C ATOM 83 CE LYS A 5 14.355 -1.063 -2.540 1.00 0.00 C ATOM 84 NZ LYS A 5 14.411 0.321 -1.982 1.00 0.00 N ATOM 0 H LYS A 5 8.392 -0.933 -0.522 1.00 0.00 H new ATOM 0 HA LYS A 5 11.046 0.197 -1.064 1.00 0.00 H new ATOM 0 HB2 LYS A 5 10.971 -2.025 0.446 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.744 -2.793 -1.112 1.00 0.00 H new ATOM 0 HG2 LYS A 5 13.073 -1.001 -0.323 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.120 -2.746 -0.483 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.968 -2.679 -2.828 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.228 -1.090 -2.841 1.00 0.00 H new ATOM 0 HE2 LYS A 5 15.112 -1.680 -2.056 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.598 -1.036 -3.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.226 0.826 -2.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.536 0.828 -2.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.511 0.275 -0.948 1.00 0.00 H new ATOM 98 N TYR A 6 9.393 -2.038 -2.846 1.00 0.00 N ATOM 99 CA TYR A 6 8.980 -2.378 -4.198 1.00 0.00 C ATOM 100 C TYR A 6 7.799 -1.527 -4.643 1.00 0.00 C ATOM 101 O TYR A 6 6.901 -1.228 -3.859 1.00 0.00 O ATOM 102 CB TYR A 6 8.664 -3.870 -4.297 1.00 0.00 C ATOM 103 CG TYR A 6 9.809 -4.744 -3.817 1.00 0.00 C ATOM 104 CD1 TYR A 6 10.010 -4.990 -2.462 1.00 0.00 C ATOM 105 CD2 TYR A 6 10.710 -5.293 -4.719 1.00 0.00 C ATOM 106 CE1 TYR A 6 11.068 -5.762 -2.026 1.00 0.00 C ATOM 107 CE2 TYR A 6 11.767 -6.068 -4.289 1.00 0.00 C ATOM 108 CZ TYR A 6 11.943 -6.299 -2.942 1.00 0.00 C ATOM 109 OH TYR A 6 12.997 -7.065 -2.508 1.00 0.00 O ATOM 0 H TYR A 6 9.199 -2.759 -2.151 1.00 0.00 H new ATOM 0 HA TYR A 6 9.806 -2.161 -4.875 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.774 -4.089 -3.708 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.431 -4.120 -5.332 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.326 -4.570 -1.739 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.581 -5.110 -5.776 1.00 0.00 H new ATOM 0 HE1 TYR A 6 11.208 -5.944 -0.971 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.454 -6.492 -5.006 1.00 0.00 H new ATOM 0 HH TYR A 6 13.519 -7.370 -3.279 1.00 0.00 H new ATOM 119 N GLY A 7 7.846 -1.119 -5.901 1.00 0.00 N ATOM 120 CA GLY A 7 6.827 -0.266 -6.486 1.00 0.00 C ATOM 121 C GLY A 7 7.383 1.102 -6.734 1.00 0.00 C ATOM 122 O GLY A 7 8.484 1.420 -6.281 1.00 0.00 O ATOM 0 H GLY A 7 8.595 -1.371 -6.546 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.473 -0.698 -7.422 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.968 -0.202 -5.819 1.00 0.00 H new ATOM 126 N ASN A 8 6.647 1.901 -7.474 1.00 0.00 N ATOM 127 CA ASN A 8 7.106 3.255 -7.809 1.00 0.00 C ATOM 128 C ASN A 8 7.408 4.127 -6.585 1.00 0.00 C ATOM 129 O ASN A 8 8.209 5.061 -6.667 1.00 0.00 O ATOM 130 CB ASN A 8 6.197 3.982 -8.817 1.00 0.00 C ATOM 131 CG ASN A 8 4.774 4.211 -8.343 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.274 3.527 -7.448 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.096 5.159 -8.982 1.00 0.00 N ATOM 0 H ASN A 8 5.735 1.652 -7.858 1.00 0.00 H new ATOM 0 HA ASN A 8 8.060 3.094 -8.312 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.644 4.946 -9.058 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.168 3.404 -9.741 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.123 5.343 -8.737 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.549 5.702 -9.717 1.00 0.00 H new ATOM 140 N ALA A 9 6.785 3.808 -5.455 1.00 0.00 N ATOM 141 CA ALA A 9 6.986 4.537 -4.193 1.00 0.00 C ATOM 142 C ALA A 9 8.314 4.149 -3.525 1.00 0.00 C ATOM 143 O ALA A 9 8.353 3.925 -2.314 1.00 0.00 O ATOM 144 CB ALA A 9 5.877 4.200 -3.224 1.00 0.00 C ATOM 0 H ALA A 9 6.123 3.035 -5.381 1.00 0.00 H new ATOM 0 HA ALA A 9 6.993 5.600 -4.432 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.031 4.743 -2.291 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.918 4.485 -3.656 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.881 3.128 -3.025 1.00 0.00 H new ATOM 150 N ASP A 10 9.381 4.038 -4.304 1.00 0.00 N ATOM 151 CA ASP A 10 10.682 3.642 -3.761 1.00 0.00 C ATOM 152 C ASP A 10 11.237 4.701 -2.813 1.00 0.00 C ATOM 153 O ASP A 10 11.644 5.784 -3.244 1.00 0.00 O ATOM 154 CB ASP A 10 11.686 3.387 -4.887 1.00 0.00 C ATOM 155 CG ASP A 10 12.877 2.575 -4.421 1.00 0.00 C ATOM 156 OD1 ASP A 10 12.877 2.125 -3.257 1.00 0.00 O ATOM 157 OD2 ASP A 10 13.801 2.363 -5.228 1.00 0.00 O ATOM 0 H ASP A 10 9.377 4.214 -5.309 1.00 0.00 H new ATOM 0 HA ASP A 10 10.530 2.720 -3.200 1.00 0.00 H new ATOM 0 HB2 ASP A 10 11.188 2.863 -5.703 1.00 0.00 H new ATOM 0 HB3 ASP A 10 12.032 4.341 -5.285 1.00 0.00 H new ATOM 162 N GLY A 11 11.260 4.376 -1.525 1.00 0.00 N ATOM 163 CA GLY A 11 11.784 5.297 -0.531 1.00 0.00 C ATOM 164 C GLY A 11 10.703 6.008 0.258 1.00 0.00 C ATOM 165 O GLY A 11 11.006 6.802 1.149 1.00 0.00 O ATOM 0 H GLY A 11 10.924 3.489 -1.150 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.426 4.749 0.159 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.409 6.039 -1.028 1.00 0.00 H new ATOM 169 N GLU A 12 9.446 5.735 -0.066 1.00 0.00 N ATOM 170 CA GLU A 12 8.332 6.368 0.623 1.00 0.00 C ATOM 171 C GLU A 12 7.881 5.543 1.823 1.00 0.00 C ATOM 172 O GLU A 12 8.498 4.537 2.173 1.00 0.00 O ATOM 173 CB GLU A 12 7.160 6.574 -0.336 1.00 0.00 C ATOM 174 CG GLU A 12 7.477 7.494 -1.507 1.00 0.00 C ATOM 175 CD GLU A 12 7.942 8.861 -1.059 1.00 0.00 C ATOM 176 OE1 GLU A 12 7.174 9.554 -0.363 1.00 0.00 O ATOM 177 OE2 GLU A 12 9.082 9.242 -1.394 1.00 0.00 O ATOM 0 H GLU A 12 9.174 5.081 -0.800 1.00 0.00 H new ATOM 0 HA GLU A 12 8.674 7.338 0.985 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.845 5.605 -0.723 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.317 6.985 0.219 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.248 7.036 -2.126 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.590 7.602 -2.131 1.00 0.00 H new ATOM 184 N TYR A 13 6.801 5.989 2.450 1.00 0.00 N ATOM 185 CA TYR A 13 6.249 5.329 3.605 1.00 0.00 C ATOM 186 C TYR A 13 4.764 5.027 3.405 1.00 0.00 C ATOM 187 O TYR A 13 4.125 5.589 2.515 1.00 0.00 O ATOM 188 CB TYR A 13 6.473 6.187 4.830 1.00 0.00 C ATOM 189 CG TYR A 13 6.102 7.628 4.644 1.00 0.00 C ATOM 190 CD1 TYR A 13 6.973 8.510 4.035 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.883 8.102 5.088 1.00 0.00 C ATOM 192 CE1 TYR A 13 6.638 9.833 3.864 1.00 0.00 C ATOM 193 CE2 TYR A 13 4.533 9.425 4.922 1.00 0.00 C ATOM 194 CZ TYR A 13 5.418 10.289 4.315 1.00 0.00 C ATOM 195 OH TYR A 13 5.081 11.610 4.148 1.00 0.00 O ATOM 0 H TYR A 13 6.288 6.823 2.164 1.00 0.00 H new ATOM 0 HA TYR A 13 6.756 4.375 3.746 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.894 5.778 5.658 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.523 6.127 5.115 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.932 8.155 3.688 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.194 7.426 5.572 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.326 10.510 3.380 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.573 9.781 5.265 1.00 0.00 H new ATOM 0 HH TYR A 13 4.188 11.769 4.519 1.00 0.00 H new ATOM 205 N CYS A 14 4.222 4.129 4.223 1.00 0.00 N ATOM 206 CA CYS A 14 2.819 3.744 4.124 1.00 0.00 C ATOM 207 C CYS A 14 1.904 4.799 4.727 1.00 0.00 C ATOM 208 O CYS A 14 2.139 5.279 5.835 1.00 0.00 O ATOM 209 CB CYS A 14 2.578 2.411 4.828 1.00 0.00 C ATOM 210 SG CYS A 14 3.398 0.979 4.054 1.00 0.00 S ATOM 0 H CYS A 14 4.736 3.653 4.964 1.00 0.00 H new ATOM 0 HA CYS A 14 2.587 3.647 3.063 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.920 2.494 5.860 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.505 2.223 4.862 1.00 0.00 H new ATOM 215 N LYS A 15 0.846 5.137 4.001 1.00 0.00 N ATOM 216 CA LYS A 15 -0.125 6.119 4.469 1.00 0.00 C ATOM 217 C LYS A 15 -1.206 5.418 5.278 1.00 0.00 C ATOM 218 O LYS A 15 -2.002 4.656 4.731 1.00 0.00 O ATOM 219 CB LYS A 15 -0.751 6.866 3.286 1.00 0.00 C ATOM 220 CG LYS A 15 -1.682 8.007 3.694 1.00 0.00 C ATOM 221 CD LYS A 15 -0.943 9.075 4.485 1.00 0.00 C ATOM 222 CE LYS A 15 -1.805 10.310 4.693 1.00 0.00 C ATOM 223 NZ LYS A 15 -3.090 9.990 5.375 1.00 0.00 N ATOM 0 H LYS A 15 0.638 4.744 3.083 1.00 0.00 H new ATOM 0 HA LYS A 15 0.385 6.847 5.100 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.046 7.267 2.660 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.309 6.156 2.675 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.124 8.453 2.803 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.502 7.612 4.293 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.644 8.671 5.452 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.029 9.352 3.959 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.254 11.041 5.285 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.013 10.773 3.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.584 10.873 5.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.688 9.422 4.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.897 9.451 6.244 1.00 0.00 H new ATOM 237 N PHE A 16 -1.220 5.656 6.581 1.00 0.00 N ATOM 238 CA PHE A 16 -2.197 5.021 7.452 1.00 0.00 C ATOM 239 C PHE A 16 -3.105 6.058 8.100 1.00 0.00 C ATOM 240 O PHE A 16 -2.639 6.929 8.835 1.00 0.00 O ATOM 241 CB PHE A 16 -1.484 4.199 8.532 1.00 0.00 C ATOM 242 CG PHE A 16 -0.738 2.999 8.006 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.046 2.456 6.770 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.267 2.412 8.756 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.367 1.353 6.289 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.950 1.308 8.285 1.00 0.00 C ATOM 247 CZ PHE A 16 0.636 0.773 7.044 1.00 0.00 C ATOM 0 H PHE A 16 -0.569 6.281 7.057 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.814 4.358 6.846 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.783 4.845 9.060 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.220 3.863 9.262 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.828 2.901 6.173 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.520 2.823 9.722 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.620 0.943 5.322 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.730 0.860 8.884 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.170 -0.088 6.671 1.00 0.00 H new ATOM 257 N PRO A 17 -4.417 5.990 7.830 1.00 0.00 N ATOM 258 CA PRO A 17 -5.014 4.979 6.963 1.00 0.00 C ATOM 259 C PRO A 17 -5.176 5.457 5.518 1.00 0.00 C ATOM 260 O PRO A 17 -5.469 6.630 5.274 1.00 0.00 O ATOM 261 CB PRO A 17 -6.391 4.767 7.602 1.00 0.00 C ATOM 262 CG PRO A 17 -6.650 5.978 8.475 1.00 0.00 C ATOM 263 CD PRO A 17 -5.445 6.888 8.362 1.00 0.00 C ATOM 0 HA PRO A 17 -4.398 4.082 6.894 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.162 4.667 6.838 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.408 3.852 8.193 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.553 6.496 8.153 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.807 5.677 9.511 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.633 7.729 7.695 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.159 7.305 9.328 1.00 0.00 H new ATOM 271 N PHE A 18 -5.011 4.553 4.560 1.00 0.00 N ATOM 272 CA PHE A 18 -5.173 4.924 3.161 1.00 0.00 C ATOM 273 C PHE A 18 -6.553 4.512 2.674 1.00 0.00 C ATOM 274 O PHE A 18 -7.203 3.665 3.285 1.00 0.00 O ATOM 275 CB PHE A 18 -4.081 4.316 2.269 1.00 0.00 C ATOM 276 CG PHE A 18 -4.063 2.813 2.215 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.477 2.071 3.226 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.624 2.144 1.141 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.448 0.692 3.168 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.601 0.765 1.074 1.00 0.00 C ATOM 281 CZ PHE A 18 -4.013 0.032 2.087 1.00 0.00 C ATOM 0 H PHE A 18 -4.770 3.575 4.722 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.073 6.007 3.091 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.206 4.699 1.256 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.110 4.663 2.623 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.036 2.578 4.072 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.086 2.708 0.344 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.986 0.127 3.964 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.043 0.259 0.229 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.994 -1.047 2.037 1.00 0.00 H new ATOM 291 N LEU A 19 -7.003 5.125 1.588 1.00 0.00 N ATOM 292 CA LEU A 19 -8.317 4.829 1.038 1.00 0.00 C ATOM 293 C LEU A 19 -8.221 3.868 -0.143 1.00 0.00 C ATOM 294 O LEU A 19 -7.619 4.189 -1.173 1.00 0.00 O ATOM 295 CB LEU A 19 -8.998 6.126 0.591 1.00 0.00 C ATOM 296 CG LEU A 19 -10.482 6.002 0.249 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.296 5.769 1.510 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.968 7.239 -0.492 1.00 0.00 C ATOM 0 H LEU A 19 -6.477 5.830 1.071 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.909 4.352 1.819 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.885 6.867 1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.472 6.510 -0.283 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.616 5.143 -0.409 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.351 5.683 1.251 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.964 4.850 1.992 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.157 6.607 2.193 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.027 7.130 -0.726 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.823 8.119 0.135 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.402 7.355 -1.416 1.00 0.00 H new ATOM 310 N PHE A 20 -8.835 2.700 0.010 1.00 0.00 N ATOM 311 CA PHE A 20 -8.856 1.687 -1.037 1.00 0.00 C ATOM 312 C PHE A 20 -10.298 1.333 -1.366 1.00 0.00 C ATOM 313 O PHE A 20 -10.960 0.648 -0.582 1.00 0.00 O ATOM 314 CB PHE A 20 -8.152 0.415 -0.582 1.00 0.00 C ATOM 315 CG PHE A 20 -7.807 -0.528 -1.694 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.677 -0.095 -3.007 1.00 0.00 C ATOM 317 CD2 PHE A 20 -7.615 -1.862 -1.410 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.363 -0.996 -4.008 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.305 -2.762 -2.403 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.176 -2.328 -3.705 1.00 0.00 C ATOM 0 H PHE A 20 -9.330 2.430 0.860 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.343 2.092 -1.909 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.238 0.688 -0.055 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.790 -0.103 0.134 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.821 0.948 -3.247 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.709 -2.207 -0.391 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.264 -0.656 -5.028 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -7.163 -3.805 -2.163 1.00 0.00 H new ATOM 0 HZ PHE A 20 -6.929 -3.031 -4.487 1.00 0.00 H new ATOM 330 N ASN A 21 -10.780 1.800 -2.514 1.00 0.00 N ATOM 331 CA ASN A 21 -12.155 1.533 -2.954 1.00 0.00 C ATOM 332 C ASN A 21 -13.179 1.999 -1.920 1.00 0.00 C ATOM 333 O ASN A 21 -14.288 1.469 -1.851 1.00 0.00 O ATOM 334 CB ASN A 21 -12.355 0.040 -3.229 1.00 0.00 C ATOM 335 CG ASN A 21 -11.490 -0.465 -4.363 1.00 0.00 C ATOM 336 OD1 ASN A 21 -11.529 0.063 -5.475 1.00 0.00 O ATOM 337 ND2 ASN A 21 -10.702 -1.497 -4.093 1.00 0.00 N ATOM 0 H ASN A 21 -10.238 2.370 -3.164 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.312 2.097 -3.874 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.129 -0.525 -2.325 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.403 -0.145 -3.466 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.099 -1.882 -4.820 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.699 -1.906 -3.159 1.00 0.00 H new ATOM 344 N GLY A 22 -12.805 2.989 -1.121 1.00 0.00 N ATOM 345 CA GLY A 22 -13.706 3.504 -0.108 1.00 0.00 C ATOM 346 C GLY A 22 -13.504 2.877 1.265 1.00 0.00 C ATOM 347 O GLY A 22 -14.363 3.004 2.138 1.00 0.00 O ATOM 0 H GLY A 22 -11.893 3.445 -1.156 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.571 4.583 -0.029 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.734 3.334 -0.428 1.00 0.00 H new ATOM 351 N LYS A 23 -12.381 2.195 1.466 1.00 0.00 N ATOM 352 CA LYS A 23 -12.099 1.556 2.746 1.00 0.00 C ATOM 353 C LYS A 23 -10.728 1.984 3.249 1.00 0.00 C ATOM 354 O LYS A 23 -9.757 1.969 2.495 1.00 0.00 O ATOM 355 CB LYS A 23 -12.164 0.033 2.596 1.00 0.00 C ATOM 356 CG LYS A 23 -12.000 -0.733 3.904 1.00 0.00 C ATOM 357 CD LYS A 23 -12.215 -2.225 3.708 1.00 0.00 C ATOM 358 CE LYS A 23 -13.645 -2.522 3.276 1.00 0.00 C ATOM 359 NZ LYS A 23 -13.842 -3.952 2.926 1.00 0.00 N ATOM 0 H LYS A 23 -11.654 2.071 0.762 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.849 1.866 3.474 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.121 -0.236 2.148 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.386 -0.286 1.902 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.002 -0.558 4.306 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.711 -0.356 4.639 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.520 -2.600 2.957 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.996 -2.752 4.637 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.329 -2.249 4.080 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.899 -1.901 2.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.829 -4.106 2.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.209 -4.208 2.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.626 -4.545 3.753 1.00 0.00 H new ATOM 373 N GLU A 24 -10.657 2.372 4.514 1.00 0.00 N ATOM 374 CA GLU A 24 -9.402 2.815 5.108 1.00 0.00 C ATOM 375 C GLU A 24 -8.687 1.672 5.815 1.00 0.00 C ATOM 376 O GLU A 24 -9.256 1.017 6.688 1.00 0.00 O ATOM 377 CB GLU A 24 -9.646 3.954 6.100 1.00 0.00 C ATOM 378 CG GLU A 24 -10.162 5.224 5.459 1.00 0.00 C ATOM 379 CD GLU A 24 -10.208 6.373 6.438 1.00 0.00 C ATOM 380 OE1 GLU A 24 -9.917 6.150 7.629 1.00 0.00 O ATOM 381 OE2 GLU A 24 -10.525 7.499 6.019 1.00 0.00 O ATOM 0 H GLU A 24 -11.454 2.389 5.150 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.768 3.172 4.296 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.362 3.621 6.852 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.715 4.174 6.622 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.523 5.491 4.617 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.161 5.048 5.059 1.00 0.00 H new ATOM 388 N TYR A 25 -7.432 1.447 5.451 1.00 0.00 N ATOM 389 CA TYR A 25 -6.638 0.393 6.073 1.00 0.00 C ATOM 390 C TYR A 25 -5.585 1.008 6.980 1.00 0.00 C ATOM 391 O TYR A 25 -4.831 1.888 6.567 1.00 0.00 O ATOM 392 CB TYR A 25 -5.972 -0.503 5.024 1.00 0.00 C ATOM 393 CG TYR A 25 -6.944 -1.257 4.144 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.605 -0.607 3.116 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.201 -2.608 4.342 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.493 -1.279 2.298 1.00 0.00 C ATOM 397 CE2 TYR A 25 -8.092 -3.289 3.526 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.733 -2.615 2.508 1.00 0.00 C ATOM 399 OH TYR A 25 -9.613 -3.280 1.687 1.00 0.00 O ATOM 0 H TYR A 25 -6.942 1.977 4.731 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.309 -0.230 6.664 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.330 0.111 4.393 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.328 -1.221 5.532 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.423 0.445 2.950 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.701 -3.134 5.141 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.996 -0.756 1.498 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.282 -4.340 3.687 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.674 -4.218 1.964 1.00 0.00 H new ATOM 409 N ASN A 26 -5.540 0.541 8.218 1.00 0.00 N ATOM 410 CA ASN A 26 -4.574 1.042 9.195 1.00 0.00 C ATOM 411 C ASN A 26 -3.267 0.282 9.079 1.00 0.00 C ATOM 412 O ASN A 26 -2.313 0.550 9.805 1.00 0.00 O ATOM 413 CB ASN A 26 -5.107 0.901 10.622 1.00 0.00 C ATOM 414 CG ASN A 26 -6.272 1.826 10.921 1.00 0.00 C ATOM 415 OD1 ASN A 26 -6.708 2.585 9.929 1.00 0.00 O flip ATOM 416 ND2 ASN A 26 -6.784 1.850 12.039 1.00 0.00 N flip ATOM 0 H ASN A 26 -6.161 -0.186 8.575 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.408 2.098 8.983 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.420 -0.130 10.786 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.300 1.105 11.326 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.420 1.250 12.779 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.572 2.470 12.226 1.00 0.00 H new ATOM 423 N SER A 27 -3.243 -0.667 8.162 1.00 0.00 N ATOM 424 CA SER A 27 -2.074 -1.486 7.924 1.00 0.00 C ATOM 425 C SER A 27 -2.008 -1.860 6.451 1.00 0.00 C ATOM 426 O SER A 27 -2.807 -1.381 5.643 1.00 0.00 O ATOM 427 CB SER A 27 -2.136 -2.750 8.786 1.00 0.00 C ATOM 428 OG SER A 27 -3.385 -3.412 8.634 1.00 0.00 O ATOM 0 H SER A 27 -4.036 -0.890 7.561 1.00 0.00 H new ATOM 0 HA SER A 27 -1.179 -0.924 8.192 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.327 -3.425 8.506 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.985 -2.488 9.833 1.00 0.00 H new ATOM 0 HG SER A 27 -3.399 -4.217 9.193 1.00 0.00 H new ATOM 434 N CYS A 28 -1.079 -2.729 6.103 1.00 0.00 N ATOM 435 CA CYS A 28 -0.949 -3.176 4.730 1.00 0.00 C ATOM 436 C CYS A 28 -1.951 -4.294 4.466 1.00 0.00 C ATOM 437 O CYS A 28 -2.298 -5.046 5.375 1.00 0.00 O ATOM 438 CB CYS A 28 0.474 -3.662 4.462 1.00 0.00 C ATOM 439 SG CYS A 28 1.764 -2.410 4.766 1.00 0.00 S ATOM 0 H CYS A 28 -0.405 -3.139 6.750 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.156 -2.342 4.059 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.673 -4.531 5.089 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.543 -3.994 3.426 1.00 0.00 H new ATOM 444 N THR A 29 -2.422 -4.403 3.235 1.00 0.00 N ATOM 445 CA THR A 29 -3.386 -5.427 2.885 1.00 0.00 C ATOM 446 C THR A 29 -2.979 -6.126 1.597 1.00 0.00 C ATOM 447 O THR A 29 -2.162 -5.605 0.844 1.00 0.00 O ATOM 448 CB THR A 29 -4.785 -4.804 2.753 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.769 -5.808 2.594 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.932 -3.830 1.593 1.00 0.00 C ATOM 0 H THR A 29 -2.151 -3.794 2.463 1.00 0.00 H new ATOM 0 HA THR A 29 -3.412 -6.175 3.678 1.00 0.00 H new ATOM 0 HB THR A 29 -4.924 -4.246 3.679 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.566 -5.570 3.113 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.949 -3.438 1.574 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.228 -3.007 1.717 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.724 -4.346 0.656 1.00 0.00 H new ATOM 458 N ASP A 30 -3.558 -7.296 1.338 1.00 0.00 N ATOM 459 CA ASP A 30 -3.253 -8.034 0.118 1.00 0.00 C ATOM 460 C ASP A 30 -4.409 -7.901 -0.851 1.00 0.00 C ATOM 461 O ASP A 30 -4.421 -8.517 -1.917 1.00 0.00 O ATOM 462 CB ASP A 30 -2.977 -9.506 0.377 1.00 0.00 C ATOM 463 CG ASP A 30 -2.789 -9.856 1.836 1.00 0.00 C ATOM 464 OD1 ASP A 30 -1.825 -9.364 2.451 1.00 0.00 O ATOM 465 OD2 ASP A 30 -3.614 -10.625 2.367 1.00 0.00 O ATOM 0 H ASP A 30 -4.235 -7.749 1.952 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.345 -7.604 -0.304 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.803 -10.094 -0.022 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.082 -9.798 -0.173 1.00 0.00 H new ATOM 470 N THR A 31 -5.387 -7.095 -0.453 1.00 0.00 N ATOM 471 CA THR A 31 -6.582 -6.851 -1.251 1.00 0.00 C ATOM 472 C THR A 31 -6.200 -6.233 -2.591 1.00 0.00 C ATOM 473 O THR A 31 -5.260 -5.438 -2.674 1.00 0.00 O ATOM 474 CB THR A 31 -7.521 -5.928 -0.471 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.728 -6.433 0.840 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.884 -5.743 -1.097 1.00 0.00 C ATOM 0 H THR A 31 -5.373 -6.592 0.434 1.00 0.00 H new ATOM 0 HA THR A 31 -7.094 -7.793 -1.450 1.00 0.00 H new ATOM 0 HB THR A 31 -7.019 -4.961 -0.470 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.964 -6.195 1.406 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.481 -5.075 -0.477 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.772 -5.312 -2.092 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.383 -6.709 -1.174 1.00 0.00 H new ATOM 484 N GLY A 32 -6.908 -6.616 -3.640 1.00 0.00 N ATOM 485 CA GLY A 32 -6.610 -6.112 -4.961 1.00 0.00 C ATOM 486 C GLY A 32 -5.554 -6.956 -5.641 1.00 0.00 C ATOM 487 O GLY A 32 -5.668 -7.277 -6.826 1.00 0.00 O ATOM 0 H GLY A 32 -7.689 -7.271 -3.599 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.518 -6.105 -5.564 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.266 -5.080 -4.891 1.00 0.00 H new ATOM 491 N ARG A 33 -4.535 -7.340 -4.874 1.00 0.00 N ATOM 492 CA ARG A 33 -3.461 -8.180 -5.381 1.00 0.00 C ATOM 493 C ARG A 33 -3.963 -9.610 -5.528 1.00 0.00 C ATOM 494 O ARG A 33 -4.517 -10.179 -4.589 1.00 0.00 O ATOM 495 CB ARG A 33 -2.259 -8.159 -4.425 1.00 0.00 C ATOM 496 CG ARG A 33 -1.566 -6.809 -4.306 1.00 0.00 C ATOM 497 CD ARG A 33 -0.864 -6.393 -5.595 1.00 0.00 C ATOM 498 NE ARG A 33 0.176 -7.335 -5.999 1.00 0.00 N ATOM 499 CZ ARG A 33 1.093 -7.074 -6.932 1.00 0.00 C ATOM 500 NH1 ARG A 33 1.135 -5.884 -7.519 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.970 -8.007 -7.271 1.00 0.00 N ATOM 0 H ARG A 33 -4.434 -7.079 -3.893 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.145 -7.794 -6.350 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.594 -8.469 -3.435 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.531 -8.898 -4.761 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.301 -6.050 -4.036 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.837 -6.849 -3.497 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.601 -6.307 -6.394 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.422 -5.406 -5.461 1.00 0.00 H new ATOM 0 HE ARG A 33 0.203 -8.246 -5.541 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.463 -5.162 -7.257 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.839 -5.691 -8.232 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.943 -8.921 -6.819 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.673 -7.811 -7.984 1.00 0.00 H new ATOM 515 N SER A 34 -3.774 -10.189 -6.700 1.00 0.00 N ATOM 516 CA SER A 34 -4.216 -11.550 -6.954 1.00 0.00 C ATOM 517 C SER A 34 -3.234 -12.553 -6.342 1.00 0.00 C ATOM 518 O SER A 34 -3.555 -13.730 -6.176 1.00 0.00 O ATOM 519 CB SER A 34 -4.341 -11.778 -8.463 1.00 0.00 C ATOM 520 OG SER A 34 -5.079 -10.730 -9.078 1.00 0.00 O ATOM 0 H SER A 34 -3.317 -9.738 -7.492 1.00 0.00 H new ATOM 0 HA SER A 34 -5.191 -11.700 -6.490 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.348 -11.838 -8.909 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.833 -12.732 -8.651 1.00 0.00 H new ATOM 0 HG SER A 34 -5.144 -10.897 -10.041 1.00 0.00 H new ATOM 526 N ASP A 35 -2.032 -12.077 -6.022 1.00 0.00 N ATOM 527 CA ASP A 35 -0.996 -12.918 -5.447 1.00 0.00 C ATOM 528 C ASP A 35 -0.981 -12.851 -3.930 1.00 0.00 C ATOM 529 O ASP A 35 -0.136 -13.471 -3.283 1.00 0.00 O ATOM 530 CB ASP A 35 0.367 -12.502 -5.978 1.00 0.00 C ATOM 531 CG ASP A 35 0.287 -11.646 -7.222 1.00 0.00 C ATOM 532 OD1 ASP A 35 -0.123 -12.165 -8.275 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.619 -10.448 -7.142 1.00 0.00 O ATOM 0 H ASP A 35 -1.755 -11.104 -6.155 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.217 -13.945 -5.738 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.900 -11.954 -5.201 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.952 -13.395 -6.197 1.00 0.00 H new ATOM 538 N GLY A 36 -1.915 -12.101 -3.374 1.00 0.00 N ATOM 539 CA GLY A 36 -2.001 -11.956 -1.936 1.00 0.00 C ATOM 540 C GLY A 36 -0.739 -11.373 -1.329 1.00 0.00 C ATOM 541 O GLY A 36 -0.286 -11.825 -0.279 1.00 0.00 O ATOM 0 H GLY A 36 -2.622 -11.585 -3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.847 -11.315 -1.690 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.198 -12.930 -1.488 1.00 0.00 H new ATOM 545 N PHE A 37 -0.166 -10.366 -1.977 1.00 0.00 N ATOM 546 CA PHE A 37 1.042 -9.745 -1.456 1.00 0.00 C ATOM 547 C PHE A 37 0.669 -8.535 -0.612 1.00 0.00 C ATOM 548 O PHE A 37 -0.325 -7.860 -0.888 1.00 0.00 O ATOM 549 CB PHE A 37 1.998 -9.349 -2.578 1.00 0.00 C ATOM 550 CG PHE A 37 3.437 -9.298 -2.133 1.00 0.00 C ATOM 551 CD1 PHE A 37 4.029 -10.398 -1.525 1.00 0.00 C ATOM 552 CD2 PHE A 37 4.195 -8.156 -2.319 1.00 0.00 C ATOM 553 CE1 PHE A 37 5.343 -10.355 -1.112 1.00 0.00 C ATOM 554 CE2 PHE A 37 5.517 -8.113 -1.908 1.00 0.00 C ATOM 555 CZ PHE A 37 6.088 -9.209 -1.306 1.00 0.00 C ATOM 0 H PHE A 37 -0.512 -9.968 -2.850 1.00 0.00 H new ATOM 0 HA PHE A 37 1.562 -10.472 -0.832 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.902 -10.060 -3.398 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.709 -8.373 -2.967 1.00 0.00 H new ATOM 0 HD1 PHE A 37 3.452 -11.298 -1.374 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.752 -7.290 -2.789 1.00 0.00 H new ATOM 0 HE1 PHE A 37 5.789 -11.216 -0.637 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.100 -7.217 -2.061 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.119 -9.174 -0.985 1.00 0.00 H new ATOM 565 N LEU A 38 1.453 -8.292 0.427 1.00 0.00 N ATOM 566 CA LEU A 38 1.196 -7.194 1.352 1.00 0.00 C ATOM 567 C LEU A 38 1.645 -5.851 0.780 1.00 0.00 C ATOM 568 O LEU A 38 2.836 -5.633 0.537 1.00 0.00 O ATOM 569 CB LEU A 38 1.929 -7.465 2.668 1.00 0.00 C ATOM 570 CG LEU A 38 1.409 -6.697 3.879 1.00 0.00 C ATOM 571 CD1 LEU A 38 0.036 -7.208 4.289 1.00 0.00 C ATOM 572 CD2 LEU A 38 2.390 -6.796 5.036 1.00 0.00 C ATOM 0 H LEU A 38 2.280 -8.845 0.654 1.00 0.00 H new ATOM 0 HA LEU A 38 0.121 -7.137 1.521 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.870 -8.532 2.883 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.984 -7.225 2.533 1.00 0.00 H new ATOM 0 HG LEU A 38 1.312 -5.647 3.604 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.317 -6.647 5.154 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.662 -7.078 3.462 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.103 -8.266 4.544 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.002 -6.242 5.891 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.523 -7.842 5.312 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.350 -6.375 4.736 1.00 0.00 H new ATOM 584 N TRP A 39 0.693 -4.939 0.589 1.00 0.00 N ATOM 585 CA TRP A 39 1.008 -3.613 0.067 1.00 0.00 C ATOM 586 C TRP A 39 0.284 -2.521 0.839 1.00 0.00 C ATOM 587 O TRP A 39 -0.634 -2.786 1.613 1.00 0.00 O ATOM 588 CB TRP A 39 0.652 -3.492 -1.426 1.00 0.00 C ATOM 589 CG TRP A 39 -0.821 -3.551 -1.721 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.594 -4.670 -1.827 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.703 -2.441 -1.939 1.00 0.00 C ATOM 592 NE1 TRP A 39 -2.891 -4.323 -2.101 1.00 0.00 N ATOM 593 CE2 TRP A 39 -2.984 -2.964 -2.173 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.535 -1.053 -1.957 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.084 -2.149 -2.425 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.630 -0.248 -2.210 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.887 -0.799 -2.441 1.00 0.00 C ATOM 0 H TRP A 39 -0.296 -5.093 0.787 1.00 0.00 H new ATOM 0 HA TRP A 39 2.083 -3.483 0.189 1.00 0.00 H new ATOM 0 HB2 TRP A 39 1.049 -2.551 -1.806 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.152 -4.292 -1.972 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.236 -5.682 -1.712 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.663 -4.976 -2.230 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.564 -0.616 -1.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.062 -2.572 -2.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.508 0.825 -2.229 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.724 -0.145 -2.637 1.00 0.00 H new ATOM 608 N CYS A 40 0.701 -1.288 0.605 1.00 0.00 N ATOM 609 CA CYS A 40 0.100 -0.130 1.246 1.00 0.00 C ATOM 610 C CYS A 40 0.144 1.038 0.279 1.00 0.00 C ATOM 611 O CYS A 40 1.018 1.095 -0.588 1.00 0.00 O ATOM 612 CB CYS A 40 0.865 0.232 2.522 1.00 0.00 C ATOM 613 SG CYS A 40 2.553 0.853 2.213 1.00 0.00 S ATOM 0 H CYS A 40 1.464 -1.062 -0.033 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.931 -0.360 1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.303 0.989 3.070 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.923 -0.648 3.163 1.00 0.00 H new ATOM 618 N SER A 41 -0.777 1.976 0.415 1.00 0.00 N ATOM 619 CA SER A 41 -0.779 3.128 -0.465 1.00 0.00 C ATOM 620 C SER A 41 0.182 4.173 0.079 1.00 0.00 C ATOM 621 O SER A 41 0.510 4.172 1.270 1.00 0.00 O ATOM 622 CB SER A 41 -2.181 3.723 -0.604 1.00 0.00 C ATOM 623 OG SER A 41 -2.218 4.762 -1.569 1.00 0.00 O ATOM 0 H SER A 41 -1.520 1.964 1.114 1.00 0.00 H new ATOM 0 HA SER A 41 -0.458 2.808 -1.456 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.883 2.938 -0.887 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.509 4.111 0.361 1.00 0.00 H new ATOM 0 HG SER A 41 -3.129 5.117 -1.632 1.00 0.00 H new ATOM 629 N THR A 42 0.623 5.059 -0.786 1.00 0.00 N ATOM 630 CA THR A 42 1.539 6.116 -0.396 1.00 0.00 C ATOM 631 C THR A 42 0.775 7.429 -0.286 1.00 0.00 C ATOM 632 O THR A 42 1.201 8.369 0.389 1.00 0.00 O ATOM 633 CB THR A 42 2.656 6.238 -1.432 1.00 0.00 C ATOM 634 OG1 THR A 42 3.115 4.959 -1.823 1.00 0.00 O ATOM 635 CG2 THR A 42 3.856 7.022 -0.943 1.00 0.00 C ATOM 0 H THR A 42 0.362 5.071 -1.772 1.00 0.00 H new ATOM 0 HA THR A 42 1.983 5.879 0.571 1.00 0.00 H new ATOM 0 HB THR A 42 2.210 6.777 -2.268 1.00 0.00 H new ATOM 0 HG1 THR A 42 2.839 4.780 -2.746 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.607 7.067 -1.731 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.547 8.033 -0.679 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.279 6.531 -0.066 1.00 0.00 H new ATOM 643 N THR A 43 -0.354 7.480 -0.970 1.00 0.00 N ATOM 644 CA THR A 43 -1.189 8.663 -0.984 1.00 0.00 C ATOM 645 C THR A 43 -2.510 8.423 -0.259 1.00 0.00 C ATOM 646 O THR A 43 -2.662 7.444 0.473 1.00 0.00 O ATOM 647 CB THR A 43 -1.445 9.061 -2.429 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.856 7.932 -3.181 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.234 9.655 -3.108 1.00 0.00 C ATOM 0 H THR A 43 -0.715 6.706 -1.528 1.00 0.00 H new ATOM 0 HA THR A 43 -0.673 9.467 -0.459 1.00 0.00 H new ATOM 0 HB THR A 43 -2.224 9.822 -2.395 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.222 7.778 -3.912 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.485 9.917 -4.136 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.081 10.550 -2.572 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.577 8.927 -3.107 1.00 0.00 H new ATOM 657 N TYR A 44 -3.457 9.328 -0.473 1.00 0.00 N ATOM 658 CA TYR A 44 -4.767 9.236 0.148 1.00 0.00 C ATOM 659 C TYR A 44 -5.640 8.210 -0.575 1.00 0.00 C ATOM 660 O TYR A 44 -5.948 7.154 -0.031 1.00 0.00 O ATOM 661 CB TYR A 44 -5.439 10.608 0.133 1.00 0.00 C ATOM 662 CG TYR A 44 -6.472 10.796 1.228 1.00 0.00 C ATOM 663 CD1 TYR A 44 -7.623 10.019 1.284 1.00 0.00 C ATOM 664 CD2 TYR A 44 -6.283 11.755 2.217 1.00 0.00 C ATOM 665 CE1 TYR A 44 -8.554 10.193 2.291 1.00 0.00 C ATOM 666 CE2 TYR A 44 -7.211 11.935 3.224 1.00 0.00 C ATOM 667 CZ TYR A 44 -8.344 11.153 3.256 1.00 0.00 C ATOM 668 OH TYR A 44 -9.269 11.328 4.258 1.00 0.00 O ATOM 0 H TYR A 44 -3.337 10.140 -1.078 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.643 8.907 1.180 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.674 11.378 0.232 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.918 10.757 -0.835 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -7.793 9.267 0.528 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.395 12.370 2.197 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -9.442 9.579 2.321 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -7.049 12.686 3.983 1.00 0.00 H new ATOM 0 HH TYR A 44 -8.970 12.043 4.857 1.00 0.00 H new ATOM 678 N ASN A 45 -6.037 8.531 -1.803 1.00 0.00 N ATOM 679 CA ASN A 45 -6.876 7.635 -2.595 1.00 0.00 C ATOM 680 C ASN A 45 -6.023 6.920 -3.640 1.00 0.00 C ATOM 681 O ASN A 45 -5.631 7.514 -4.641 1.00 0.00 O ATOM 682 CB ASN A 45 -8.003 8.436 -3.269 1.00 0.00 C ATOM 683 CG ASN A 45 -9.086 7.604 -3.890 1.00 0.00 C ATOM 684 OD1 ASN A 45 -8.827 6.353 -4.163 1.00 0.00 O flip ATOM 685 ND2 ASN A 45 -10.168 8.114 -4.167 1.00 0.00 N flip ATOM 0 H ASN A 45 -5.792 9.403 -2.271 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.326 6.887 -1.943 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.453 9.097 -2.528 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.566 9.072 -4.039 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.343 9.093 -3.942 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.892 7.558 -4.622 1.00 0.00 H new ATOM 692 N PHE A 46 -5.733 5.650 -3.388 1.00 0.00 N ATOM 693 CA PHE A 46 -4.903 4.842 -4.283 1.00 0.00 C ATOM 694 C PHE A 46 -5.430 4.790 -5.723 1.00 0.00 C ATOM 695 O PHE A 46 -4.644 4.796 -6.670 1.00 0.00 O ATOM 696 CB PHE A 46 -4.770 3.418 -3.735 1.00 0.00 C ATOM 697 CG PHE A 46 -4.001 2.500 -4.658 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.698 2.805 -5.044 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.588 1.352 -5.167 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.008 1.986 -5.909 1.00 0.00 C ATOM 701 CE2 PHE A 46 -3.893 0.529 -6.031 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.606 0.847 -6.404 1.00 0.00 C ATOM 0 H PHE A 46 -6.063 5.150 -2.563 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.929 5.329 -4.319 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.271 3.452 -2.767 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.765 3.005 -3.566 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.223 3.695 -4.660 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.599 1.099 -4.885 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -0.998 2.236 -6.200 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.360 -0.366 -6.415 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.066 0.205 -7.084 1.00 0.00 H new ATOM 712 N GLU A 47 -6.746 4.712 -5.887 1.00 0.00 N ATOM 713 CA GLU A 47 -7.357 4.625 -7.213 1.00 0.00 C ATOM 714 C GLU A 47 -6.952 5.780 -8.129 1.00 0.00 C ATOM 715 O GLU A 47 -6.480 5.562 -9.247 1.00 0.00 O ATOM 716 CB GLU A 47 -8.886 4.591 -7.097 1.00 0.00 C ATOM 717 CG GLU A 47 -9.582 4.310 -8.415 1.00 0.00 C ATOM 718 CD GLU A 47 -11.085 4.298 -8.294 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.602 4.702 -7.235 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.751 3.897 -9.266 1.00 0.00 O ATOM 0 H GLU A 47 -7.414 4.707 -5.116 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.991 3.701 -7.660 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.172 3.828 -6.373 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.235 5.547 -6.706 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.287 5.065 -9.144 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.246 3.347 -8.800 1.00 0.00 H new ATOM 727 N LYS A 48 -7.181 7.004 -7.678 1.00 0.00 N ATOM 728 CA LYS A 48 -6.884 8.176 -8.497 1.00 0.00 C ATOM 729 C LYS A 48 -5.403 8.579 -8.484 1.00 0.00 C ATOM 730 O LYS A 48 -4.928 9.198 -9.439 1.00 0.00 O ATOM 731 CB LYS A 48 -7.791 9.351 -8.097 1.00 0.00 C ATOM 732 CG LYS A 48 -7.603 9.863 -6.676 1.00 0.00 C ATOM 733 CD LYS A 48 -6.538 10.944 -6.609 1.00 0.00 C ATOM 734 CE LYS A 48 -6.487 11.598 -5.237 1.00 0.00 C ATOM 735 NZ LYS A 48 -7.769 12.266 -4.884 1.00 0.00 N ATOM 0 H LYS A 48 -7.568 7.214 -6.758 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.097 7.897 -9.529 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.616 10.175 -8.789 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -8.830 9.045 -8.221 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -8.548 10.258 -6.303 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -7.324 9.035 -6.024 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -5.565 10.512 -6.843 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.740 11.702 -7.366 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.253 10.844 -4.485 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.680 12.330 -5.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.607 12.941 -4.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -8.136 12.773 -5.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -8.461 11.551 -4.581 1.00 0.00 H new ATOM 749 N ASP A 49 -4.672 8.243 -7.423 1.00 0.00 N ATOM 750 CA ASP A 49 -3.253 8.600 -7.344 1.00 0.00 C ATOM 751 C ASP A 49 -2.385 7.582 -8.077 1.00 0.00 C ATOM 752 O ASP A 49 -1.657 7.934 -9.008 1.00 0.00 O ATOM 753 CB ASP A 49 -2.798 8.738 -5.893 1.00 0.00 C ATOM 754 CG ASP A 49 -3.383 9.961 -5.225 1.00 0.00 C ATOM 755 OD1 ASP A 49 -3.195 11.073 -5.754 1.00 0.00 O ATOM 756 OD2 ASP A 49 -4.021 9.817 -4.165 1.00 0.00 O ATOM 0 H ASP A 49 -5.030 7.732 -6.616 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.134 9.566 -7.834 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.090 7.847 -5.336 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.710 8.793 -5.859 1.00 0.00 H new ATOM 761 N GLY A 50 -2.478 6.321 -7.670 1.00 0.00 N ATOM 762 CA GLY A 50 -1.716 5.273 -8.318 1.00 0.00 C ATOM 763 C GLY A 50 -0.408 4.925 -7.625 1.00 0.00 C ATOM 764 O GLY A 50 0.255 3.962 -8.014 1.00 0.00 O ATOM 0 H GLY A 50 -3.069 6.007 -6.901 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.332 4.376 -8.376 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.500 5.578 -9.342 1.00 0.00 H new ATOM 768 N LYS A 51 -0.013 5.699 -6.620 1.00 0.00 N ATOM 769 CA LYS A 51 1.236 5.442 -5.912 1.00 0.00 C ATOM 770 C LYS A 51 1.082 4.305 -4.909 1.00 0.00 C ATOM 771 O LYS A 51 0.254 4.379 -3.999 1.00 0.00 O ATOM 772 CB LYS A 51 1.690 6.703 -5.216 1.00 0.00 C ATOM 773 CG LYS A 51 2.021 7.808 -6.188 1.00 0.00 C ATOM 774 CD LYS A 51 2.308 9.081 -5.454 1.00 0.00 C ATOM 775 CE LYS A 51 2.709 10.205 -6.397 1.00 0.00 C ATOM 776 NZ LYS A 51 1.654 10.497 -7.403 1.00 0.00 N ATOM 0 H LYS A 51 -0.536 6.505 -6.279 1.00 0.00 H new ATOM 0 HA LYS A 51 1.989 5.138 -6.639 1.00 0.00 H new ATOM 0 HB2 LYS A 51 0.908 7.042 -4.537 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.567 6.483 -4.607 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.885 7.525 -6.789 1.00 0.00 H new ATOM 0 HG3 LYS A 51 1.189 7.957 -6.876 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.426 9.380 -4.888 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.107 8.911 -4.732 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.917 11.105 -5.819 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.633 9.935 -6.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.892 11.372 -7.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.591 9.709 -8.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.739 10.614 -6.923 1.00 0.00 H new ATOM 790 N TYR A 52 1.873 3.255 -5.083 1.00 0.00 N ATOM 791 CA TYR A 52 1.811 2.106 -4.198 1.00 0.00 C ATOM 792 C TYR A 52 3.197 1.550 -3.930 1.00 0.00 C ATOM 793 O TYR A 52 4.167 1.891 -4.610 1.00 0.00 O ATOM 794 CB TYR A 52 0.945 1.004 -4.828 1.00 0.00 C ATOM 795 CG TYR A 52 1.593 0.345 -6.030 1.00 0.00 C ATOM 796 CD1 TYR A 52 2.443 -0.748 -5.876 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.383 0.834 -7.311 1.00 0.00 C ATOM 798 CE1 TYR A 52 3.062 -1.331 -6.963 1.00 0.00 C ATOM 799 CE2 TYR A 52 1.994 0.252 -8.407 1.00 0.00 C ATOM 800 CZ TYR A 52 2.834 -0.831 -8.225 1.00 0.00 C ATOM 801 OH TYR A 52 3.457 -1.406 -9.307 1.00 0.00 O ATOM 0 H TYR A 52 2.564 3.178 -5.829 1.00 0.00 H new ATOM 0 HA TYR A 52 1.372 2.433 -3.255 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.733 0.244 -4.076 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.012 1.431 -5.128 1.00 0.00 H new ATOM 0 HD1 TYR A 52 2.621 -1.146 -4.888 1.00 0.00 H new ATOM 0 HD2 TYR A 52 0.732 1.683 -7.455 1.00 0.00 H new ATOM 0 HE1 TYR A 52 3.722 -2.175 -6.824 1.00 0.00 H new ATOM 0 HE2 TYR A 52 1.816 0.641 -9.399 1.00 0.00 H new ATOM 0 HH TYR A 52 3.190 -0.937 -10.125 1.00 0.00 H new ATOM 811 N GLY A 53 3.255 0.654 -2.966 1.00 0.00 N ATOM 812 CA GLY A 53 4.481 -0.005 -2.615 1.00 0.00 C ATOM 813 C GLY A 53 4.217 -1.138 -1.661 1.00 0.00 C ATOM 814 O GLY A 53 3.162 -1.187 -1.026 1.00 0.00 O ATOM 0 H GLY A 53 2.450 0.367 -2.409 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.967 -0.385 -3.514 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.167 0.709 -2.159 1.00 0.00 H new ATOM 818 N PHE A 54 5.154 -2.058 -1.564 1.00 0.00 N ATOM 819 CA PHE A 54 4.990 -3.197 -0.684 1.00 0.00 C ATOM 820 C PHE A 54 5.689 -2.930 0.636 1.00 0.00 C ATOM 821 O PHE A 54 6.653 -2.163 0.686 1.00 0.00 O ATOM 822 CB PHE A 54 5.518 -4.458 -1.357 1.00 0.00 C ATOM 823 CG PHE A 54 4.853 -4.732 -2.680 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.473 -4.811 -2.768 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.599 -4.898 -3.835 1.00 0.00 C ATOM 826 CE1 PHE A 54 2.853 -5.056 -3.978 1.00 0.00 C ATOM 827 CE2 PHE A 54 4.984 -5.145 -5.047 1.00 0.00 C ATOM 828 CZ PHE A 54 3.611 -5.220 -5.118 1.00 0.00 C ATOM 0 H PHE A 54 6.033 -2.040 -2.081 1.00 0.00 H new ATOM 0 HA PHE A 54 3.931 -3.352 -0.478 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.593 -4.361 -1.508 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.365 -5.310 -0.695 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.874 -4.679 -1.879 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.676 -4.833 -3.787 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.776 -5.119 -4.031 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.579 -5.279 -5.938 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.128 -5.407 -6.066 1.00 0.00 H new ATOM 838 N CYS A 55 5.193 -3.538 1.707 1.00 0.00 N ATOM 839 CA CYS A 55 5.769 -3.329 3.037 1.00 0.00 C ATOM 840 C CYS A 55 6.343 -4.613 3.653 1.00 0.00 C ATOM 841 O CYS A 55 5.959 -4.991 4.757 1.00 0.00 O ATOM 842 CB CYS A 55 4.698 -2.750 3.966 1.00 0.00 C ATOM 843 SG CYS A 55 3.038 -2.650 3.203 1.00 0.00 S ATOM 0 H CYS A 55 4.398 -4.177 1.685 1.00 0.00 H new ATOM 0 HA CYS A 55 6.601 -2.634 2.922 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.639 -3.364 4.865 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.004 -1.752 4.281 1.00 0.00 H new ATOM 848 N PRO A 56 7.266 -5.312 2.962 1.00 0.00 N ATOM 849 CA PRO A 56 7.872 -6.533 3.448 1.00 0.00 C ATOM 850 C PRO A 56 9.312 -6.314 3.907 1.00 0.00 C ATOM 851 O PRO A 56 9.798 -5.180 3.943 1.00 0.00 O ATOM 852 CB PRO A 56 7.854 -7.379 2.179 1.00 0.00 C ATOM 853 CG PRO A 56 8.004 -6.389 1.049 1.00 0.00 C ATOM 854 CD PRO A 56 7.808 -5.008 1.640 1.00 0.00 C ATOM 0 HA PRO A 56 7.363 -6.963 4.310 1.00 0.00 H new ATOM 0 HB2 PRO A 56 8.666 -8.106 2.177 1.00 0.00 H new ATOM 0 HB3 PRO A 56 6.924 -7.940 2.092 1.00 0.00 H new ATOM 0 HG2 PRO A 56 8.988 -6.475 0.589 1.00 0.00 H new ATOM 0 HG3 PRO A 56 7.269 -6.582 0.267 1.00 0.00 H new ATOM 0 HD2 PRO A 56 8.745 -4.455 1.702 1.00 0.00 H new ATOM 0 HD3 PRO A 56 7.120 -4.405 1.047 1.00 0.00 H new ATOM 862 N HIS A 57 10.008 -7.400 4.209 1.00 0.00 N ATOM 863 CA HIS A 57 11.408 -7.309 4.605 1.00 0.00 C ATOM 864 C HIS A 57 12.258 -7.538 3.364 1.00 0.00 C ATOM 865 O HIS A 57 13.152 -6.754 3.042 1.00 0.00 O ATOM 866 CB HIS A 57 11.735 -8.334 5.695 1.00 0.00 C ATOM 867 CG HIS A 57 13.090 -8.161 6.313 1.00 0.00 C ATOM 868 ND1 HIS A 57 14.271 -8.441 5.652 1.00 0.00 N ATOM 869 CD2 HIS A 57 13.446 -7.723 7.545 1.00 0.00 C ATOM 870 CE1 HIS A 57 15.292 -8.186 6.453 1.00 0.00 C ATOM 871 NE2 HIS A 57 14.817 -7.747 7.604 1.00 0.00 N ATOM 0 H HIS A 57 9.631 -8.348 4.188 1.00 0.00 H new ATOM 0 HA HIS A 57 11.618 -6.325 5.024 1.00 0.00 H new ATOM 0 HB2 HIS A 57 10.980 -8.269 6.478 1.00 0.00 H new ATOM 0 HB3 HIS A 57 11.667 -9.335 5.269 1.00 0.00 H new ATOM 0 HD2 HIS A 57 12.776 -7.413 8.333 1.00 0.00 H new ATOM 0 HE1 HIS A 57 16.336 -8.315 6.208 1.00 0.00 H new ATOM 0 HE2 HIS A 57 15.379 -7.470 8.409 1.00 0.00 H new ATOM 879 N GLU A 58 11.931 -8.605 2.647 1.00 0.00 N ATOM 880 CA GLU A 58 12.600 -8.949 1.409 1.00 0.00 C ATOM 881 C GLU A 58 11.554 -9.062 0.301 1.00 0.00 C ATOM 882 O GLU A 58 10.545 -8.355 0.331 1.00 0.00 O ATOM 883 CB GLU A 58 13.397 -10.254 1.548 1.00 0.00 C ATOM 884 CG GLU A 58 12.664 -11.382 2.267 1.00 0.00 C ATOM 885 CD GLU A 58 12.778 -11.292 3.771 1.00 0.00 C ATOM 886 OE1 GLU A 58 13.913 -11.221 4.277 1.00 0.00 O ATOM 887 OE2 GLU A 58 11.733 -11.302 4.448 1.00 0.00 O ATOM 0 H GLU A 58 11.191 -9.255 2.912 1.00 0.00 H new ATOM 0 HA GLU A 58 13.316 -8.166 1.158 1.00 0.00 H new ATOM 0 HB2 GLU A 58 13.677 -10.599 0.553 1.00 0.00 H new ATOM 0 HB3 GLU A 58 14.322 -10.042 2.084 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.611 -11.362 1.986 1.00 0.00 H new ATOM 0 HG3 GLU A 58 13.065 -12.339 1.934 1.00 0.00 H new ATOM 894 N ALA A 59 11.770 -9.952 -0.661 1.00 0.00 N ATOM 895 CA ALA A 59 10.813 -10.131 -1.743 1.00 0.00 C ATOM 896 C ALA A 59 10.118 -11.479 -1.634 1.00 0.00 C ATOM 897 O ALA A 59 10.649 -12.465 -2.179 1.00 0.00 O ATOM 898 CB ALA A 59 11.496 -10.000 -3.094 1.00 0.00 C ATOM 0 H ALA A 59 12.591 -10.555 -0.713 1.00 0.00 H new ATOM 0 HA ALA A 59 10.061 -9.347 -1.657 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.762 -10.137 -3.888 1.00 0.00 H new ATOM 0 HB2 ALA A 59 11.943 -9.010 -3.181 1.00 0.00 H new ATOM 0 HB3 ALA A 59 12.274 -10.759 -3.184 1.00 0.00 H new TER 904 ALA A 59