USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 327 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 13 CYS SG : rot 164:sc= -9.13! USER MOD Set 1.2: A 16 CYS SG : rot 147:sc= -9.46! USER MOD Set 1.3: A 20 CYS SG : rot -170:sc= -7.19! USER MOD Set 1.4: A 43 CYS SG : rot 167:sc= -7.44! USER MOD Set 2.1: A 10 TYR OH : rot -88:sc= 0.0389 USER MOD Set 2.2: A 11 ASN : amide:sc= -1.47 K(o=-1.4,f=-5.4!) USER MOD Set 3.1: A 8 CYS SG : rot 156:sc= -6.77! USER MOD Set 3.2: A 41 CYS SG : rot -153:sc= -6.44! USER MOD Single : A 1 ILE N :NH3+ -164:sc= -1.2 (180deg=-2.03) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot -140:sc= -0.11 USER MOD Single : A 7 THR OG1 : rot -14:sc= 0.251! USER MOD Single : A 9 THR OG1 : rot -29:sc= 0.884 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -131:sc=-0.00319 (180deg=-0.123) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 30 ASN : amide:sc= -1.55 K(o=-1.6,f=-9.7!) USER MOD Single : A 34 ASN : amide:sc= -0.247 K(o=-0.25,f=-2.8!) USER MOD Single : A 35 SER OG : rot 52:sc= 0.0593 USER MOD Single : A 37 TYR OH : rot -141:sc= -2.05 USER MOD Single : A 38 HIS :FLIP no HE2:sc= -3.31! F(o=-3.9,f=-3.3!) USER MOD Single : A 39 TYR OH : rot 180:sc= -0.0815 USER MOD Single : A 44 HIS : no HD1:sc= -0.834 K(o=-0.83,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 5.148 8.928 -4.794 1.00 0.00 N ATOM 2 CA ILE A 1 4.066 9.948 -4.908 1.00 0.00 C ATOM 3 C ILE A 1 3.311 10.064 -3.581 1.00 0.00 C ATOM 4 O ILE A 1 2.977 11.147 -3.140 1.00 0.00 O ATOM 5 CB ILE A 1 3.140 9.428 -6.012 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.929 9.283 -7.317 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.990 10.416 -6.220 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.329 7.820 -7.516 1.00 0.00 C ATOM 0 H1 ILE A 1 5.817 9.042 -5.582 1.00 0.00 H new ATOM 0 H2 ILE A 1 5.651 9.054 -3.892 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.732 7.975 -4.828 1.00 0.00 H new ATOM 0 HA ILE A 1 4.455 10.939 -5.141 1.00 0.00 H new ATOM 0 HB ILE A 1 2.739 8.457 -5.721 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.325 9.623 -8.158 1.00 0.00 H new ATOM 0 HG13 ILE A 1 4.818 9.913 -7.288 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.331 10.047 -7.005 1.00 0.00 H new ATOM 0 HG22 ILE A 1 1.427 10.519 -5.292 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.392 11.387 -6.510 1.00 0.00 H new ATOM 0 HD11 ILE A 1 4.890 7.719 -8.445 1.00 0.00 H new ATOM 0 HD12 ILE A 1 4.949 7.495 -6.680 1.00 0.00 H new ATOM 0 HD13 ILE A 1 3.433 7.201 -7.565 1.00 0.00 H new ATOM 22 N GLY A 2 3.039 8.956 -2.943 1.00 0.00 N ATOM 23 CA GLY A 2 2.305 9.001 -1.645 1.00 0.00 C ATOM 24 C GLY A 2 3.186 8.416 -0.539 1.00 0.00 C ATOM 25 O GLY A 2 4.031 9.092 0.017 1.00 0.00 O ATOM 0 H GLY A 2 3.294 8.022 -3.265 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.035 10.029 -1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.376 8.436 -1.721 1.00 0.00 H new ATOM 29 N SER A 3 2.993 7.166 -0.212 1.00 0.00 N ATOM 30 CA SER A 3 3.816 6.537 0.862 1.00 0.00 C ATOM 31 C SER A 3 4.432 5.228 0.362 1.00 0.00 C ATOM 32 O SER A 3 5.637 5.083 0.294 1.00 0.00 O ATOM 33 CB SER A 3 2.838 6.268 2.003 1.00 0.00 C ATOM 34 OG SER A 3 2.367 7.505 2.519 1.00 0.00 O ATOM 0 H SER A 3 2.301 6.553 -0.642 1.00 0.00 H new ATOM 0 HA SER A 3 4.642 7.175 1.175 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.001 5.667 1.646 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.328 5.695 2.790 1.00 0.00 H new ATOM 0 HG SER A 3 1.738 7.336 3.251 1.00 0.00 H new ATOM 40 N THR A 4 3.612 4.271 0.013 1.00 0.00 N ATOM 41 CA THR A 4 4.147 2.969 -0.481 1.00 0.00 C ATOM 42 C THR A 4 4.242 2.977 -2.008 1.00 0.00 C ATOM 43 O THR A 4 3.499 2.298 -2.690 1.00 0.00 O ATOM 44 CB THR A 4 3.142 1.923 -0.012 1.00 0.00 C ATOM 45 OG1 THR A 4 2.692 2.248 1.296 1.00 0.00 O ATOM 46 CG2 THR A 4 3.803 0.544 0.000 1.00 0.00 C ATOM 0 H THR A 4 2.595 4.336 0.049 1.00 0.00 H new ATOM 0 HA THR A 4 5.150 2.768 -0.104 1.00 0.00 H new ATOM 0 HB THR A 4 2.291 1.909 -0.693 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.614 1.429 1.828 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.083 -0.202 0.336 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.142 0.294 -1.005 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.656 0.555 0.678 1.00 0.00 H new ATOM 54 N ALA A 5 5.154 3.739 -2.550 1.00 0.00 N ATOM 55 CA ALA A 5 5.302 3.790 -4.034 1.00 0.00 C ATOM 56 C ALA A 5 5.701 2.412 -4.581 1.00 0.00 C ATOM 57 O ALA A 5 5.065 1.903 -5.483 1.00 0.00 O ATOM 58 CB ALA A 5 6.405 4.818 -4.295 1.00 0.00 C ATOM 0 H ALA A 5 5.803 4.329 -2.029 1.00 0.00 H new ATOM 0 HA ALA A 5 4.370 4.065 -4.528 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.570 4.910 -5.368 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.105 5.784 -3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.327 4.493 -3.813 1.00 0.00 H new ATOM 64 N PRO A 6 6.741 1.844 -4.018 1.00 0.00 N ATOM 65 CA PRO A 6 7.212 0.510 -4.464 1.00 0.00 C ATOM 66 C PRO A 6 6.330 -0.599 -3.882 1.00 0.00 C ATOM 67 O PRO A 6 6.826 -1.569 -3.344 1.00 0.00 O ATOM 68 CB PRO A 6 8.626 0.423 -3.901 1.00 0.00 C ATOM 69 CG PRO A 6 8.642 1.343 -2.719 1.00 0.00 C ATOM 70 CD PRO A 6 7.568 2.382 -2.929 1.00 0.00 C ATOM 0 HA PRO A 6 7.177 0.388 -5.547 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.870 -0.598 -3.607 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.364 0.725 -4.644 1.00 0.00 H new ATOM 0 HG2 PRO A 6 8.461 0.787 -1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.618 1.818 -2.617 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.981 2.534 -2.023 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.997 3.348 -3.197 1.00 0.00 H new ATOM 78 N THR A 7 5.029 -0.464 -3.994 1.00 0.00 N ATOM 79 CA THR A 7 4.104 -1.507 -3.454 1.00 0.00 C ATOM 80 C THR A 7 4.564 -1.975 -2.075 1.00 0.00 C ATOM 81 O THR A 7 5.345 -1.318 -1.413 1.00 0.00 O ATOM 82 CB THR A 7 4.174 -2.663 -4.452 1.00 0.00 C ATOM 83 OG1 THR A 7 5.414 -3.339 -4.308 1.00 0.00 O ATOM 84 CG2 THR A 7 4.044 -2.127 -5.876 1.00 0.00 C ATOM 0 H THR A 7 4.568 0.329 -4.439 1.00 0.00 H new ATOM 0 HA THR A 7 3.090 -1.124 -3.337 1.00 0.00 H new ATOM 0 HB THR A 7 3.357 -3.357 -4.256 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.024 -2.792 -3.770 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.095 -2.955 -6.583 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.088 -1.614 -5.986 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.856 -1.428 -6.077 1.00 0.00 H new ATOM 92 N CYS A 8 4.101 -3.112 -1.648 1.00 0.00 N ATOM 93 CA CYS A 8 4.525 -3.636 -0.330 1.00 0.00 C ATOM 94 C CYS A 8 5.568 -4.740 -0.531 1.00 0.00 C ATOM 95 O CYS A 8 5.900 -5.466 0.381 1.00 0.00 O ATOM 96 CB CYS A 8 3.256 -4.199 0.304 1.00 0.00 C ATOM 97 SG CYS A 8 3.407 -4.159 2.107 1.00 0.00 S ATOM 0 H CYS A 8 3.444 -3.702 -2.159 1.00 0.00 H new ATOM 0 HA CYS A 8 4.979 -2.871 0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.391 -3.616 -0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.092 -5.222 -0.034 1.00 0.00 H new ATOM 0 HG CYS A 8 2.222 -4.136 2.641 1.00 0.00 H new ATOM 102 N THR A 9 6.060 -4.876 -1.740 1.00 0.00 N ATOM 103 CA THR A 9 7.066 -5.933 -2.061 1.00 0.00 C ATOM 104 C THR A 9 6.402 -7.292 -1.902 1.00 0.00 C ATOM 105 O THR A 9 5.895 -7.614 -0.854 1.00 0.00 O ATOM 106 CB THR A 9 8.244 -5.751 -1.085 1.00 0.00 C ATOM 107 OG1 THR A 9 7.965 -6.411 0.145 1.00 0.00 O ATOM 108 CG2 THR A 9 8.489 -4.256 -0.839 1.00 0.00 C ATOM 0 H THR A 9 5.800 -4.287 -2.531 1.00 0.00 H new ATOM 0 HA THR A 9 7.436 -5.860 -3.084 1.00 0.00 H new ATOM 0 HB THR A 9 9.141 -6.190 -1.522 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.997 -6.427 0.295 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.323 -4.133 -0.148 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.725 -3.766 -1.784 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.593 -3.806 -0.410 1.00 0.00 H new ATOM 116 N TYR A 10 6.367 -8.065 -2.956 1.00 0.00 N ATOM 117 CA TYR A 10 5.694 -9.403 -2.923 1.00 0.00 C ATOM 118 C TYR A 10 5.842 -10.113 -1.564 1.00 0.00 C ATOM 119 O TYR A 10 4.979 -10.869 -1.169 1.00 0.00 O ATOM 120 CB TYR A 10 6.355 -10.202 -4.060 1.00 0.00 C ATOM 121 CG TYR A 10 7.407 -11.145 -3.514 1.00 0.00 C ATOM 122 CD1 TYR A 10 7.034 -12.407 -3.037 1.00 0.00 C ATOM 123 CD2 TYR A 10 8.752 -10.756 -3.490 1.00 0.00 C ATOM 124 CE1 TYR A 10 8.005 -13.280 -2.535 1.00 0.00 C ATOM 125 CE2 TYR A 10 9.723 -11.630 -2.988 1.00 0.00 C ATOM 126 CZ TYR A 10 9.350 -12.893 -2.510 1.00 0.00 C ATOM 127 OH TYR A 10 10.307 -13.756 -2.016 1.00 0.00 O ATOM 0 H TYR A 10 6.783 -7.823 -3.855 1.00 0.00 H new ATOM 0 HA TYR A 10 4.617 -9.307 -3.057 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.597 -10.769 -4.600 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.810 -9.517 -4.775 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.997 -12.707 -3.057 1.00 0.00 H new ATOM 0 HD2 TYR A 10 9.040 -9.782 -3.859 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.717 -14.253 -2.166 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.761 -11.331 -2.969 1.00 0.00 H new ATOM 0 HH TYR A 10 10.400 -13.623 -1.050 1.00 0.00 H new ATOM 137 N ASN A 11 6.903 -9.876 -0.839 1.00 0.00 N ATOM 138 CA ASN A 11 7.045 -10.547 0.484 1.00 0.00 C ATOM 139 C ASN A 11 5.862 -10.157 1.359 1.00 0.00 C ATOM 140 O ASN A 11 5.488 -10.865 2.273 1.00 0.00 O ATOM 141 CB ASN A 11 8.358 -10.024 1.071 1.00 0.00 C ATOM 142 CG ASN A 11 9.482 -11.030 0.809 1.00 0.00 C ATOM 143 OD1 ASN A 11 9.273 -12.044 0.173 1.00 0.00 O ATOM 144 ND2 ASN A 11 10.676 -10.790 1.279 1.00 0.00 N ATOM 0 H ASN A 11 7.668 -9.255 -1.102 1.00 0.00 H new ATOM 0 HA ASN A 11 7.060 -11.634 0.411 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.608 -9.061 0.625 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.248 -9.860 2.143 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.433 -11.453 1.112 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.852 -9.939 1.813 1.00 0.00 H new ATOM 151 N GLU A 12 5.256 -9.040 1.065 1.00 0.00 N ATOM 152 CA GLU A 12 4.075 -8.603 1.851 1.00 0.00 C ATOM 153 C GLU A 12 3.057 -9.744 1.916 1.00 0.00 C ATOM 154 O GLU A 12 2.323 -9.891 2.874 1.00 0.00 O ATOM 155 CB GLU A 12 3.494 -7.395 1.096 1.00 0.00 C ATOM 156 CG GLU A 12 3.362 -7.705 -0.407 1.00 0.00 C ATOM 157 CD GLU A 12 1.894 -7.953 -0.758 1.00 0.00 C ATOM 158 OE1 GLU A 12 1.249 -8.692 -0.033 1.00 0.00 O ATOM 159 OE2 GLU A 12 1.441 -7.401 -1.746 1.00 0.00 O ATOM 0 H GLU A 12 5.531 -8.411 0.311 1.00 0.00 H new ATOM 0 HA GLU A 12 4.334 -8.336 2.876 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.517 -7.138 1.507 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.138 -6.527 1.238 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.750 -6.873 -0.995 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.959 -8.581 -0.661 1.00 0.00 H new ATOM 166 N CYS A 13 3.016 -10.549 0.889 1.00 0.00 N ATOM 167 CA CYS A 13 2.061 -11.690 0.851 1.00 0.00 C ATOM 168 C CYS A 13 2.765 -13.008 1.207 1.00 0.00 C ATOM 169 O CYS A 13 2.346 -14.071 0.795 1.00 0.00 O ATOM 170 CB CYS A 13 1.569 -11.705 -0.599 1.00 0.00 C ATOM 171 SG CYS A 13 2.756 -12.572 -1.663 1.00 0.00 S ATOM 0 H CYS A 13 3.612 -10.462 0.065 1.00 0.00 H new ATOM 0 HA CYS A 13 1.249 -11.584 1.570 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.597 -12.195 -0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.432 -10.683 -0.954 1.00 0.00 H new ATOM 0 HG CYS A 13 2.185 -12.878 -2.790 1.00 0.00 H new ATOM 176 N ARG A 14 3.836 -12.947 1.957 1.00 0.00 N ATOM 177 CA ARG A 14 4.572 -14.199 2.325 1.00 0.00 C ATOM 178 C ARG A 14 3.604 -15.268 2.845 1.00 0.00 C ATOM 179 O ARG A 14 3.164 -15.223 3.977 1.00 0.00 O ATOM 180 CB ARG A 14 5.550 -13.778 3.422 1.00 0.00 C ATOM 181 CG ARG A 14 6.801 -14.657 3.358 1.00 0.00 C ATOM 182 CD ARG A 14 6.585 -15.922 4.194 1.00 0.00 C ATOM 183 NE ARG A 14 6.768 -17.050 3.238 1.00 0.00 N ATOM 184 CZ ARG A 14 7.660 -17.972 3.481 1.00 0.00 C ATOM 185 NH1 ARG A 14 8.928 -17.711 3.319 1.00 0.00 N ATOM 186 NH2 ARG A 14 7.283 -19.154 3.885 1.00 0.00 N ATOM 0 H ARG A 14 4.234 -12.086 2.331 1.00 0.00 H new ATOM 0 HA ARG A 14 5.083 -14.637 1.467 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.823 -12.730 3.298 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.078 -13.871 4.400 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.017 -14.925 2.324 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.664 -14.106 3.731 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.300 -15.980 5.015 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.589 -15.937 4.637 1.00 0.00 H new ATOM 0 HE ARG A 14 6.197 -17.102 2.394 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.222 -16.787 3.003 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.625 -18.431 3.509 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.292 -19.358 4.011 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.980 -19.874 4.075 1.00 0.00 H new ATOM 200 N GLY A 15 3.275 -16.230 2.023 1.00 0.00 N ATOM 201 CA GLY A 15 2.338 -17.305 2.460 1.00 0.00 C ATOM 202 C GLY A 15 1.515 -17.790 1.264 1.00 0.00 C ATOM 203 O GLY A 15 1.603 -18.930 0.858 1.00 0.00 O ATOM 0 H GLY A 15 3.616 -16.317 1.066 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.898 -18.136 2.890 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.676 -16.929 3.240 1.00 0.00 H new ATOM 207 N CYS A 16 0.714 -16.926 0.701 1.00 0.00 N ATOM 208 CA CYS A 16 -0.125 -17.320 -0.469 1.00 0.00 C ATOM 209 C CYS A 16 0.757 -17.750 -1.650 1.00 0.00 C ATOM 210 O CYS A 16 1.890 -18.155 -1.474 1.00 0.00 O ATOM 211 CB CYS A 16 -0.912 -16.055 -0.815 1.00 0.00 C ATOM 212 SG CYS A 16 0.238 -14.716 -1.216 1.00 0.00 S ATOM 0 H CYS A 16 0.604 -15.958 1.003 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.775 -18.167 -0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.573 -16.246 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.544 -15.766 0.025 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.293 -13.943 -2.116 1.00 0.00 H new ATOM 217 N ARG A 17 0.245 -17.662 -2.851 1.00 0.00 N ATOM 218 CA ARG A 17 1.051 -18.065 -4.042 1.00 0.00 C ATOM 219 C ARG A 17 0.409 -17.535 -5.331 1.00 0.00 C ATOM 220 O ARG A 17 0.208 -18.267 -6.282 1.00 0.00 O ATOM 221 CB ARG A 17 1.047 -19.596 -4.029 1.00 0.00 C ATOM 222 CG ARG A 17 -0.395 -20.111 -4.052 1.00 0.00 C ATOM 223 CD ARG A 17 -0.843 -20.445 -2.627 1.00 0.00 C ATOM 224 NE ARG A 17 -1.787 -21.585 -2.776 1.00 0.00 N ATOM 225 CZ ARG A 17 -1.718 -22.602 -1.959 1.00 0.00 C ATOM 226 NH1 ARG A 17 -1.753 -22.407 -0.670 1.00 0.00 N ATOM 227 NH2 ARG A 17 -1.614 -23.815 -2.433 1.00 0.00 N ATOM 0 H ARG A 17 -0.696 -17.328 -3.058 1.00 0.00 H new ATOM 0 HA ARG A 17 2.062 -17.660 -4.006 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.593 -19.978 -4.892 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.560 -19.963 -3.140 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.054 -19.358 -4.484 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.466 -20.997 -4.683 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.006 -20.716 -2.000 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.328 -19.590 -2.155 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.488 -21.573 -3.516 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.834 -21.460 -0.299 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.699 -23.201 -0.032 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.587 -23.968 -3.441 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.560 -24.609 -1.795 1.00 0.00 H new ATOM 241 N TYR A 18 0.092 -16.268 -5.370 1.00 0.00 N ATOM 242 CA TYR A 18 -0.530 -15.682 -6.596 1.00 0.00 C ATOM 243 C TYR A 18 0.134 -14.339 -6.921 1.00 0.00 C ATOM 244 O TYR A 18 1.290 -14.121 -6.612 1.00 0.00 O ATOM 245 CB TYR A 18 -2.005 -15.481 -6.239 1.00 0.00 C ATOM 246 CG TYR A 18 -2.687 -16.823 -6.129 1.00 0.00 C ATOM 247 CD1 TYR A 18 -2.701 -17.691 -7.227 1.00 0.00 C ATOM 248 CD2 TYR A 18 -3.313 -17.195 -4.934 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.340 -18.932 -7.130 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.952 -18.437 -4.837 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.966 -19.305 -5.935 1.00 0.00 C ATOM 252 OH TYR A 18 -4.598 -20.530 -5.840 1.00 0.00 O ATOM 0 H TYR A 18 0.237 -15.611 -4.604 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.411 -16.321 -7.471 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.091 -14.940 -5.297 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.495 -14.874 -7.001 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.218 -17.403 -8.149 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.303 -16.525 -4.087 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.350 -19.602 -7.977 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.434 -18.725 -3.915 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.980 -20.632 -4.943 1.00 0.00 H new ATOM 262 N LYS A 19 -0.585 -13.434 -7.532 1.00 0.00 N ATOM 263 CA LYS A 19 0.008 -12.105 -7.863 1.00 0.00 C ATOM 264 C LYS A 19 -0.054 -11.205 -6.627 1.00 0.00 C ATOM 265 O LYS A 19 -1.081 -11.091 -5.987 1.00 0.00 O ATOM 266 CB LYS A 19 -0.860 -11.541 -8.992 1.00 0.00 C ATOM 267 CG LYS A 19 -0.938 -12.553 -10.140 1.00 0.00 C ATOM 268 CD LYS A 19 0.420 -12.634 -10.843 1.00 0.00 C ATOM 269 CE LYS A 19 1.213 -13.822 -10.291 1.00 0.00 C ATOM 270 NZ LYS A 19 0.648 -15.018 -10.979 1.00 0.00 N ATOM 0 H LYS A 19 -1.557 -13.558 -7.816 1.00 0.00 H new ATOM 0 HA LYS A 19 1.052 -12.174 -8.167 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.861 -11.322 -8.619 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.441 -10.601 -9.351 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.220 -13.533 -9.756 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.710 -12.255 -10.850 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.278 -12.746 -11.918 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.976 -11.709 -10.689 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.278 -13.715 -10.497 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.104 -13.901 -9.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.431 -15.753 -10.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.223 -14.751 -11.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.341 -15.386 -11.661 1.00 0.00 H new ATOM 284 N CYS A 20 1.037 -10.583 -6.275 1.00 0.00 N ATOM 285 CA CYS A 20 1.039 -9.709 -5.063 1.00 0.00 C ATOM 286 C CYS A 20 1.225 -8.241 -5.455 1.00 0.00 C ATOM 287 O CYS A 20 1.992 -7.916 -6.340 1.00 0.00 O ATOM 288 CB CYS A 20 2.225 -10.195 -4.223 1.00 0.00 C ATOM 289 SG CYS A 20 2.156 -11.997 -4.056 1.00 0.00 S ATOM 0 H CYS A 20 1.926 -10.640 -6.771 1.00 0.00 H new ATOM 0 HA CYS A 20 0.098 -9.769 -4.517 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.162 -9.899 -4.694 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.202 -9.728 -3.239 1.00 0.00 H new ATOM 0 HG CYS A 20 3.037 -12.386 -3.183 1.00 0.00 H new ATOM 294 N ARG A 21 0.525 -7.353 -4.799 1.00 0.00 N ATOM 295 CA ARG A 21 0.655 -5.905 -5.123 1.00 0.00 C ATOM 296 C ARG A 21 0.022 -5.069 -4.016 1.00 0.00 C ATOM 297 O ARG A 21 -0.847 -5.524 -3.300 1.00 0.00 O ATOM 298 CB ARG A 21 -0.104 -5.719 -6.432 1.00 0.00 C ATOM 299 CG ARG A 21 0.605 -4.669 -7.293 1.00 0.00 C ATOM 300 CD ARG A 21 1.346 -5.361 -8.442 1.00 0.00 C ATOM 301 NE ARG A 21 1.024 -4.551 -9.650 1.00 0.00 N ATOM 302 CZ ARG A 21 0.203 -5.022 -10.550 1.00 0.00 C ATOM 303 NH1 ARG A 21 0.607 -5.942 -11.382 1.00 0.00 N ATOM 304 NH2 ARG A 21 -1.021 -4.572 -10.615 1.00 0.00 N ATOM 0 H ARG A 21 -0.133 -7.571 -4.051 1.00 0.00 H new ATOM 0 HA ARG A 21 1.695 -5.591 -5.211 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.161 -6.666 -6.969 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.128 -5.406 -6.229 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.121 -3.959 -7.690 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.308 -4.099 -6.685 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.420 -5.388 -8.260 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.017 -6.393 -8.559 1.00 0.00 H new ATOM 0 HE ARG A 21 1.444 -3.630 -9.774 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.563 -6.293 -11.329 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.033 -6.310 -12.085 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.335 -3.853 -9.963 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.663 -4.939 -11.318 1.00 0.00 H new ATOM 318 N ALA A 22 0.448 -3.850 -3.874 1.00 0.00 N ATOM 319 CA ALA A 22 -0.127 -2.976 -2.817 1.00 0.00 C ATOM 320 C ALA A 22 -0.673 -1.699 -3.459 1.00 0.00 C ATOM 321 O ALA A 22 -0.200 -1.269 -4.493 1.00 0.00 O ATOM 322 CB ALA A 22 1.045 -2.674 -1.887 1.00 0.00 C ATOM 0 H ALA A 22 1.173 -3.418 -4.446 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.954 -3.437 -2.277 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.708 -2.031 -1.074 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.433 -3.606 -1.476 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.833 -2.169 -2.446 1.00 0.00 H new ATOM 328 N GLU A 23 -1.674 -1.098 -2.873 1.00 0.00 N ATOM 329 CA GLU A 23 -2.245 0.139 -3.483 1.00 0.00 C ATOM 330 C GLU A 23 -2.826 1.062 -2.410 1.00 0.00 C ATOM 331 O GLU A 23 -2.990 0.681 -1.266 1.00 0.00 O ATOM 332 CB GLU A 23 -3.351 -0.360 -4.416 1.00 0.00 C ATOM 333 CG GLU A 23 -4.374 -1.173 -3.618 1.00 0.00 C ATOM 334 CD GLU A 23 -5.509 -1.620 -4.541 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.955 -0.807 -5.335 1.00 0.00 O ATOM 336 OE2 GLU A 23 -5.913 -2.766 -4.439 1.00 0.00 O ATOM 0 H GLU A 23 -2.118 -1.405 -2.007 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.487 0.719 -4.010 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.841 0.485 -4.899 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.922 -0.974 -5.208 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.893 -2.042 -3.170 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.772 -0.572 -2.800 1.00 0.00 H new ATOM 343 N GLN A 24 -3.138 2.276 -2.779 1.00 0.00 N ATOM 344 CA GLN A 24 -3.710 3.236 -1.800 1.00 0.00 C ATOM 345 C GLN A 24 -5.191 2.930 -1.565 1.00 0.00 C ATOM 346 O GLN A 24 -5.899 2.516 -2.463 1.00 0.00 O ATOM 347 CB GLN A 24 -3.543 4.611 -2.450 1.00 0.00 C ATOM 348 CG GLN A 24 -3.529 5.692 -1.368 1.00 0.00 C ATOM 349 CD GLN A 24 -4.111 6.988 -1.934 1.00 0.00 C ATOM 350 OE1 GLN A 24 -5.233 7.345 -1.637 1.00 0.00 O ATOM 351 NE2 GLN A 24 -3.390 7.714 -2.745 1.00 0.00 N ATOM 0 H GLN A 24 -3.019 2.643 -3.723 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.216 3.181 -0.830 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.616 4.643 -3.023 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.357 4.794 -3.151 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.111 5.366 -0.506 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.510 5.860 -1.020 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.447 7.415 -2.995 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.769 8.580 -3.128 1.00 0.00 H new ATOM 360 N VAL A 25 -5.663 3.130 -0.365 1.00 0.00 N ATOM 361 CA VAL A 25 -7.097 2.852 -0.069 1.00 0.00 C ATOM 362 C VAL A 25 -7.665 3.949 0.840 1.00 0.00 C ATOM 363 O VAL A 25 -7.595 3.847 2.048 1.00 0.00 O ATOM 364 CB VAL A 25 -7.093 1.498 0.644 1.00 0.00 C ATOM 365 CG1 VAL A 25 -8.507 1.159 1.123 1.00 0.00 C ATOM 366 CG2 VAL A 25 -6.613 0.416 -0.328 1.00 0.00 C ATOM 0 H VAL A 25 -5.117 3.474 0.424 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.717 2.834 -0.966 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.424 1.545 1.503 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.498 0.194 1.630 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.851 1.929 1.814 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.180 1.113 0.267 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.609 -0.550 0.176 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.284 0.374 -1.186 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.604 0.653 -0.667 1.00 0.00 H new ATOM 376 N PRO A 26 -8.211 4.968 0.224 1.00 0.00 N ATOM 377 CA PRO A 26 -8.793 6.094 0.994 1.00 0.00 C ATOM 378 C PRO A 26 -10.109 5.670 1.651 1.00 0.00 C ATOM 379 O PRO A 26 -10.741 4.718 1.237 1.00 0.00 O ATOM 380 CB PRO A 26 -9.032 7.168 -0.064 1.00 0.00 C ATOM 381 CG PRO A 26 -9.166 6.421 -1.352 1.00 0.00 C ATOM 382 CD PRO A 26 -8.338 5.169 -1.226 1.00 0.00 C ATOM 0 HA PRO A 26 -8.148 6.438 1.803 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -9.932 7.743 0.154 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.203 7.875 -0.102 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -10.210 6.175 -1.548 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -8.820 7.029 -2.188 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -8.825 4.319 -1.705 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.363 5.286 -1.699 1.00 0.00 H new ATOM 390 N VAL A 27 -10.521 6.370 2.673 1.00 0.00 N ATOM 391 CA VAL A 27 -11.796 6.011 3.361 1.00 0.00 C ATOM 392 C VAL A 27 -12.667 7.257 3.551 1.00 0.00 C ATOM 393 O VAL A 27 -13.873 7.210 3.406 1.00 0.00 O ATOM 394 CB VAL A 27 -11.369 5.436 4.714 1.00 0.00 C ATOM 395 CG1 VAL A 27 -10.647 6.507 5.535 1.00 0.00 C ATOM 396 CG2 VAL A 27 -12.607 4.959 5.476 1.00 0.00 C ATOM 0 H VAL A 27 -10.030 7.175 3.062 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.389 5.299 2.787 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.692 4.598 4.549 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.347 6.088 6.496 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.763 6.845 4.995 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.316 7.351 5.700 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -12.305 4.549 6.440 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -13.283 5.799 5.635 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -13.116 4.188 4.897 1.00 0.00 H new ATOM 406 N GLU A 28 -12.064 8.368 3.877 1.00 0.00 N ATOM 407 CA GLU A 28 -12.849 9.614 4.082 1.00 0.00 C ATOM 408 C GLU A 28 -12.976 10.393 2.768 1.00 0.00 C ATOM 409 O GLU A 28 -12.838 11.601 2.735 1.00 0.00 O ATOM 410 CB GLU A 28 -12.056 10.421 5.115 1.00 0.00 C ATOM 411 CG GLU A 28 -12.940 10.710 6.329 1.00 0.00 C ATOM 412 CD GLU A 28 -14.083 11.641 5.921 1.00 0.00 C ATOM 413 OE1 GLU A 28 -13.809 12.622 5.250 1.00 0.00 O ATOM 414 OE2 GLU A 28 -15.212 11.357 6.285 1.00 0.00 O ATOM 0 H GLU A 28 -11.057 8.464 4.010 1.00 0.00 H new ATOM 0 HA GLU A 28 -13.864 9.406 4.420 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.169 9.866 5.422 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -11.710 11.356 4.674 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -13.341 9.779 6.729 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -12.349 11.169 7.121 1.00 0.00 H new ATOM 421 N GLY A 29 -13.244 9.710 1.687 1.00 0.00 N ATOM 422 CA GLY A 29 -13.390 10.403 0.373 1.00 0.00 C ATOM 423 C GLY A 29 -12.128 11.210 0.059 1.00 0.00 C ATOM 424 O GLY A 29 -11.029 10.689 0.055 1.00 0.00 O ATOM 0 H GLY A 29 -13.369 8.698 1.657 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -13.568 9.671 -0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -14.257 11.064 0.396 1.00 0.00 H new ATOM 428 N ASN A 30 -12.280 12.481 -0.206 1.00 0.00 N ATOM 429 CA ASN A 30 -11.096 13.335 -0.523 1.00 0.00 C ATOM 430 C ASN A 30 -11.504 14.807 -0.626 1.00 0.00 C ATOM 431 O ASN A 30 -10.710 15.698 -0.398 1.00 0.00 O ATOM 432 CB ASN A 30 -10.573 12.821 -1.870 1.00 0.00 C ATOM 433 CG ASN A 30 -11.654 12.981 -2.943 1.00 0.00 C ATOM 434 OD1 ASN A 30 -12.826 13.075 -2.636 1.00 0.00 O ATOM 435 ND2 ASN A 30 -11.305 13.016 -4.201 1.00 0.00 N ATOM 0 H ASN A 30 -13.177 12.967 -0.217 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.335 13.277 0.255 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.678 13.373 -2.157 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.287 11.773 -1.783 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.016 13.122 -4.925 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.322 12.937 -4.460 1.00 0.00 H new ATOM 442 N ASP A 31 -12.736 15.065 -0.971 1.00 0.00 N ATOM 443 CA ASP A 31 -13.216 16.476 -1.095 1.00 0.00 C ATOM 444 C ASP A 31 -12.811 17.311 0.130 1.00 0.00 C ATOM 445 O ASP A 31 -12.222 18.364 -0.014 1.00 0.00 O ATOM 446 CB ASP A 31 -14.739 16.368 -1.186 1.00 0.00 C ATOM 447 CG ASP A 31 -15.162 16.326 -2.655 1.00 0.00 C ATOM 448 OD1 ASP A 31 -14.872 15.336 -3.306 1.00 0.00 O ATOM 449 OD2 ASP A 31 -15.770 17.284 -3.103 1.00 0.00 O ATOM 0 H ASP A 31 -13.439 14.354 -1.175 1.00 0.00 H new ATOM 0 HA ASP A 31 -12.781 16.973 -1.962 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -15.082 15.470 -0.672 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -15.205 17.218 -0.687 1.00 0.00 H new ATOM 454 N PRO A 32 -13.142 16.821 1.299 1.00 0.00 N ATOM 455 CA PRO A 32 -12.803 17.552 2.546 1.00 0.00 C ATOM 456 C PRO A 32 -11.293 17.500 2.807 1.00 0.00 C ATOM 457 O PRO A 32 -10.512 17.200 1.925 1.00 0.00 O ATOM 458 CB PRO A 32 -13.576 16.800 3.626 1.00 0.00 C ATOM 459 CG PRO A 32 -13.775 15.426 3.074 1.00 0.00 C ATOM 460 CD PRO A 32 -13.850 15.563 1.576 1.00 0.00 C ATOM 0 HA PRO A 32 -13.063 18.610 2.507 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -13.019 16.772 4.563 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -14.530 17.283 3.837 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -12.952 14.772 3.361 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -14.689 14.980 3.467 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -13.377 14.719 1.074 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -14.883 15.601 1.230 1.00 0.00 H new ATOM 468 N ILE A 33 -10.878 17.800 4.011 1.00 0.00 N ATOM 469 CA ILE A 33 -9.418 17.779 4.335 1.00 0.00 C ATOM 470 C ILE A 33 -8.784 16.450 3.902 1.00 0.00 C ATOM 471 O ILE A 33 -9.421 15.414 3.913 1.00 0.00 O ATOM 472 CB ILE A 33 -9.350 17.942 5.856 1.00 0.00 C ATOM 473 CG1 ILE A 33 -7.885 17.997 6.299 1.00 0.00 C ATOM 474 CG2 ILE A 33 -10.043 16.758 6.535 1.00 0.00 C ATOM 475 CD1 ILE A 33 -7.350 19.420 6.115 1.00 0.00 C ATOM 0 H ILE A 33 -11.488 18.059 4.786 1.00 0.00 H new ATOM 0 HA ILE A 33 -8.871 18.565 3.814 1.00 0.00 H new ATOM 0 HB ILE A 33 -9.853 18.866 6.141 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -7.798 17.696 7.343 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -7.290 17.295 5.715 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -9.992 16.878 7.617 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.087 16.719 6.223 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.544 15.832 6.249 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -6.307 19.460 6.430 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -7.423 19.703 5.065 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -7.938 20.111 6.719 1.00 0.00 H new ATOM 487 N ASN A 34 -7.535 16.478 3.522 1.00 0.00 N ATOM 488 CA ASN A 34 -6.854 15.223 3.087 1.00 0.00 C ATOM 489 C ASN A 34 -6.055 14.625 4.249 1.00 0.00 C ATOM 490 O ASN A 34 -4.937 15.023 4.515 1.00 0.00 O ATOM 491 CB ASN A 34 -5.918 15.654 1.957 1.00 0.00 C ATOM 492 CG ASN A 34 -6.734 15.922 0.692 1.00 0.00 C ATOM 493 OD1 ASN A 34 -7.792 16.515 0.751 1.00 0.00 O ATOM 494 ND2 ASN A 34 -6.283 15.506 -0.460 1.00 0.00 N ATOM 0 H ASN A 34 -6.955 17.317 3.494 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.561 14.459 2.762 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -5.371 16.551 2.246 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.178 14.877 1.767 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -6.819 15.679 -1.310 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.394 15.008 -0.510 1.00 0.00 H new ATOM 501 N SER A 35 -6.620 13.672 4.940 1.00 0.00 N ATOM 502 CA SER A 35 -5.897 13.047 6.084 1.00 0.00 C ATOM 503 C SER A 35 -6.546 11.707 6.450 1.00 0.00 C ATOM 504 O SER A 35 -6.974 11.497 7.568 1.00 0.00 O ATOM 505 CB SER A 35 -6.028 14.046 7.230 1.00 0.00 C ATOM 506 OG SER A 35 -4.747 14.589 7.528 1.00 0.00 O ATOM 0 H SER A 35 -7.552 13.299 4.761 1.00 0.00 H new ATOM 0 HA SER A 35 -4.853 12.837 5.851 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.719 14.843 6.956 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.442 13.555 8.111 1.00 0.00 H new ATOM 0 HG SER A 35 -4.333 14.922 6.704 1.00 0.00 H new ATOM 512 N ALA A 36 -6.620 10.801 5.512 1.00 0.00 N ATOM 513 CA ALA A 36 -7.239 9.477 5.794 1.00 0.00 C ATOM 514 C ALA A 36 -6.979 8.515 4.634 1.00 0.00 C ATOM 515 O ALA A 36 -7.874 7.845 4.157 1.00 0.00 O ATOM 516 CB ALA A 36 -8.734 9.757 5.932 1.00 0.00 C ATOM 0 H ALA A 36 -6.276 10.923 4.559 1.00 0.00 H new ATOM 0 HA ALA A 36 -6.828 9.013 6.691 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.261 8.826 6.141 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -8.899 10.459 6.749 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -9.111 10.186 5.004 1.00 0.00 H new ATOM 522 N TYR A 37 -5.761 8.445 4.176 1.00 0.00 N ATOM 523 CA TYR A 37 -5.436 7.528 3.042 1.00 0.00 C ATOM 524 C TYR A 37 -4.263 6.620 3.425 1.00 0.00 C ATOM 525 O TYR A 37 -3.161 7.082 3.650 1.00 0.00 O ATOM 526 CB TYR A 37 -5.045 8.440 1.874 1.00 0.00 C ATOM 527 CG TYR A 37 -5.996 9.615 1.787 1.00 0.00 C ATOM 528 CD1 TYR A 37 -7.378 9.399 1.749 1.00 0.00 C ATOM 529 CD2 TYR A 37 -5.489 10.919 1.747 1.00 0.00 C ATOM 530 CE1 TYR A 37 -8.255 10.489 1.670 1.00 0.00 C ATOM 531 CE2 TYR A 37 -6.365 12.008 1.668 1.00 0.00 C ATOM 532 CZ TYR A 37 -7.748 11.793 1.630 1.00 0.00 C ATOM 533 OH TYR A 37 -8.610 12.866 1.554 1.00 0.00 O ATOM 0 H TYR A 37 -4.973 8.983 4.537 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.276 6.884 2.784 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.024 8.798 2.009 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.065 7.877 0.941 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -7.769 8.393 1.781 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.422 11.085 1.777 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.322 10.323 1.640 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.974 13.014 1.636 1.00 0.00 H new ATOM 0 HH TYR A 37 -8.235 13.545 0.956 1.00 0.00 H new ATOM 543 N HIS A 38 -4.491 5.335 3.505 1.00 0.00 N ATOM 544 CA HIS A 38 -3.391 4.406 3.879 1.00 0.00 C ATOM 545 C HIS A 38 -3.001 3.522 2.694 1.00 0.00 C ATOM 546 O HIS A 38 -3.455 3.712 1.582 1.00 0.00 O ATOM 547 CB HIS A 38 -3.948 3.544 5.017 1.00 0.00 C ATOM 548 CG HIS A 38 -5.341 3.065 4.697 1.00 0.00 C ATOM 549 ND1 HIS A 38 -6.579 3.602 4.955 1.00 0.00 N flip ATOM 550 CD2 HIS A 38 -5.578 1.874 4.030 1.00 0.00 C flip ATOM 551 CE1 HIS A 38 -7.568 2.759 4.459 1.00 0.00 C flip ATOM 552 NE2 HIS A 38 -6.911 1.732 3.912 1.00 0.00 N flip ATOM 0 H HIS A 38 -5.392 4.892 3.327 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.496 4.951 4.179 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -3.294 2.688 5.184 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.961 4.120 5.942 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -6.747 4.485 5.437 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.829 1.185 3.670 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.637 2.903 4.506 1.00 0.00 H new ATOM 560 N TYR A 39 -2.162 2.554 2.934 1.00 0.00 N ATOM 561 CA TYR A 39 -1.725 1.638 1.841 1.00 0.00 C ATOM 562 C TYR A 39 -1.718 0.195 2.353 1.00 0.00 C ATOM 563 O TYR A 39 -1.372 -0.063 3.490 1.00 0.00 O ATOM 564 CB TYR A 39 -0.303 2.087 1.491 1.00 0.00 C ATOM 565 CG TYR A 39 -0.296 2.772 0.145 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.280 2.011 -1.030 1.00 0.00 C ATOM 567 CD2 TYR A 39 -0.299 4.171 0.072 1.00 0.00 C ATOM 568 CE1 TYR A 39 -0.267 2.647 -2.277 1.00 0.00 C ATOM 569 CE2 TYR A 39 -0.286 4.806 -1.175 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.271 4.044 -2.350 1.00 0.00 C ATOM 571 OH TYR A 39 -0.257 4.672 -3.580 1.00 0.00 O ATOM 0 H TYR A 39 -1.756 2.355 3.848 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.386 1.674 0.975 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.072 2.767 2.256 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.366 1.226 1.474 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.278 0.932 -0.974 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.311 4.759 0.978 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.254 2.059 -3.183 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.288 5.885 -1.231 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.263 5.644 -3.451 1.00 0.00 H new ATOM 581 N ARG A 40 -2.097 -0.746 1.530 1.00 0.00 N ATOM 582 CA ARG A 40 -2.109 -2.166 1.985 1.00 0.00 C ATOM 583 C ARG A 40 -1.576 -3.083 0.882 1.00 0.00 C ATOM 584 O ARG A 40 -1.443 -2.686 -0.259 1.00 0.00 O ATOM 585 CB ARG A 40 -3.578 -2.480 2.292 1.00 0.00 C ATOM 586 CG ARG A 40 -4.469 -1.994 1.146 1.00 0.00 C ATOM 587 CD ARG A 40 -5.888 -2.535 1.335 1.00 0.00 C ATOM 588 NE ARG A 40 -5.746 -4.017 1.284 1.00 0.00 N ATOM 589 CZ ARG A 40 -6.591 -4.775 1.926 1.00 0.00 C ATOM 590 NH1 ARG A 40 -6.776 -4.607 3.207 1.00 0.00 N ATOM 591 NH2 ARG A 40 -7.253 -5.700 1.288 1.00 0.00 N ATOM 0 H ARG A 40 -2.397 -0.594 0.567 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.474 -2.322 2.857 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.707 -3.553 2.434 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.874 -1.998 3.223 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.485 -0.904 1.121 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.065 -2.329 0.191 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.310 -2.212 2.286 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.555 -2.175 0.552 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.988 -4.439 0.747 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.260 -3.883 3.706 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.437 -5.200 3.709 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.110 -5.831 0.287 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.914 -6.293 1.790 1.00 0.00 H new ATOM 605 N CYS A 41 -1.265 -4.306 1.218 1.00 0.00 N ATOM 606 CA CYS A 41 -0.736 -5.256 0.202 1.00 0.00 C ATOM 607 C CYS A 41 -1.768 -6.355 -0.059 1.00 0.00 C ATOM 608 O CYS A 41 -2.352 -6.897 0.860 1.00 0.00 O ATOM 609 CB CYS A 41 0.551 -5.855 0.799 1.00 0.00 C ATOM 610 SG CYS A 41 1.004 -5.060 2.369 1.00 0.00 S ATOM 0 H CYS A 41 -1.356 -4.688 2.159 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.531 -4.761 -0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.413 -6.924 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.368 -5.743 0.086 1.00 0.00 H new ATOM 0 HG CYS A 41 2.290 -5.142 2.542 1.00 0.00 H new ATOM 615 N VAL A 42 -2.014 -6.679 -1.302 1.00 0.00 N ATOM 616 CA VAL A 42 -3.018 -7.726 -1.613 1.00 0.00 C ATOM 617 C VAL A 42 -2.401 -8.833 -2.471 1.00 0.00 C ATOM 618 O VAL A 42 -1.430 -8.623 -3.172 1.00 0.00 O ATOM 619 CB VAL A 42 -4.099 -6.991 -2.397 1.00 0.00 C ATOM 620 CG1 VAL A 42 -4.806 -5.990 -1.482 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.468 -6.245 -3.579 1.00 0.00 C ATOM 0 H VAL A 42 -1.559 -6.260 -2.113 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.403 -8.208 -0.715 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.822 -7.715 -2.773 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.578 -5.466 -2.044 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.263 -6.520 -0.646 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.082 -5.270 -1.102 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.245 -5.722 -4.136 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.740 -5.524 -3.207 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.970 -6.958 -4.235 1.00 0.00 H new ATOM 631 N CYS A 43 -2.965 -10.009 -2.422 1.00 0.00 N ATOM 632 CA CYS A 43 -2.431 -11.132 -3.229 1.00 0.00 C ATOM 633 C CYS A 43 -3.555 -11.794 -4.030 1.00 0.00 C ATOM 634 O CYS A 43 -4.194 -12.720 -3.571 1.00 0.00 O ATOM 635 CB CYS A 43 -1.852 -12.111 -2.212 1.00 0.00 C ATOM 636 SG CYS A 43 -0.802 -13.311 -3.066 1.00 0.00 S ATOM 0 H CYS A 43 -3.779 -10.237 -1.852 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.683 -10.801 -3.949 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.273 -11.573 -1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.657 -12.624 -1.686 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.094 -13.966 -2.194 1.00 0.00 H new ATOM 641 N HIS A 44 -3.799 -11.328 -5.225 1.00 0.00 N ATOM 642 CA HIS A 44 -4.880 -11.931 -6.059 1.00 0.00 C ATOM 643 C HIS A 44 -4.267 -12.707 -7.226 1.00 0.00 C ATOM 644 O HIS A 44 -3.070 -12.692 -7.431 1.00 0.00 O ATOM 645 CB HIS A 44 -5.702 -10.749 -6.579 1.00 0.00 C ATOM 646 CG HIS A 44 -6.182 -9.915 -5.422 1.00 0.00 C ATOM 647 ND1 HIS A 44 -6.407 -10.454 -4.165 1.00 0.00 N ATOM 648 CD2 HIS A 44 -6.484 -8.580 -5.316 1.00 0.00 C ATOM 649 CE1 HIS A 44 -6.825 -9.457 -3.365 1.00 0.00 C ATOM 650 NE2 HIS A 44 -6.890 -8.293 -4.016 1.00 0.00 N ATOM 0 H HIS A 44 -3.296 -10.555 -5.661 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.494 -12.630 -5.491 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -5.097 -10.141 -7.251 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -6.553 -11.111 -7.156 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -6.417 -7.861 -6.119 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.077 -9.583 -2.322 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -7.176 -7.388 -3.641 1.00 0.00 H new ATOM 658 N ARG A 45 -5.078 -13.389 -7.989 1.00 0.00 N ATOM 659 CA ARG A 45 -4.544 -14.166 -9.140 1.00 0.00 C ATOM 660 C ARG A 45 -4.345 -13.245 -10.349 1.00 0.00 C ATOM 661 O ARG A 45 -3.775 -13.702 -11.327 1.00 0.00 O ATOM 662 CB ARG A 45 -5.611 -15.223 -9.432 1.00 0.00 C ATOM 663 CG ARG A 45 -5.212 -16.033 -10.667 1.00 0.00 C ATOM 664 CD ARG A 45 -5.847 -15.413 -11.913 1.00 0.00 C ATOM 665 NE ARG A 45 -4.847 -15.617 -12.997 1.00 0.00 N ATOM 666 CZ ARG A 45 -5.163 -16.317 -14.052 1.00 0.00 C ATOM 667 NH1 ARG A 45 -6.124 -15.916 -14.837 1.00 0.00 N ATOM 668 NH2 ARG A 45 -4.517 -17.418 -14.322 1.00 0.00 N ATOM 669 OXT ARG A 45 -4.765 -12.103 -10.276 1.00 0.00 O ATOM 0 H ARG A 45 -6.089 -13.441 -7.863 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.576 -14.618 -8.925 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.726 -15.884 -8.573 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.576 -14.743 -9.596 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.127 -16.049 -10.769 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.537 -17.067 -10.557 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.795 -15.895 -12.154 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.057 -14.354 -11.764 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.915 -15.210 -12.915 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.629 -15.055 -14.626 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -6.371 -16.463 -15.662 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.765 -17.732 -13.708 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -4.764 -17.965 -15.147 1.00 0.00 H new TER 683 ARG A 45