USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 472 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 38 THR OG1 : rot 171:sc= 0.154 USER MOD Set 1.2: A 53 TYR OH : rot 180:sc= 0.141 USER MOD Set 2.1: A 16 TYR OH : rot -95:sc= -0.75 USER MOD Set 2.2: A 23 GLN :FLIP amide:sc= -1.42 F(o=-4.2!,f=-2.2) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 36:sc= 0.0109 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0.0291 X(o=0.029,f=-0.12) USER MOD Single : A 39 THR OG1 : rot 29:sc= 0.37 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 CYS SG : rot 35:sc= 0.124 USER MOD Single : A 57 ASN : amide:sc= -0.315 K(o=-0.31,f=-2.2!) USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.280 17.280 -20.057 1.00 0.00 N ATOM 2 CA GLY A 1 -7.626 16.194 -20.767 1.00 0.00 C ATOM 3 C GLY A 1 -8.407 14.888 -20.612 1.00 0.00 C ATOM 4 O GLY A 1 -9.099 14.460 -21.535 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.730 18.155 -20.178 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.238 17.417 -20.439 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.341 17.046 -19.045 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.539 16.446 -21.824 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.613 16.064 -20.386 1.00 0.00 H new ATOM 8 N SER A 2 -8.271 14.290 -19.437 1.00 0.00 N ATOM 9 CA SER A 2 -8.955 13.041 -19.149 1.00 0.00 C ATOM 10 C SER A 2 -8.753 12.660 -17.681 1.00 0.00 C ATOM 11 O SER A 2 -7.750 12.041 -17.329 1.00 0.00 O ATOM 12 CB SER A 2 -8.459 11.918 -20.062 1.00 0.00 C ATOM 13 OG SER A 2 -9.055 10.665 -19.739 1.00 0.00 O ATOM 0 H SER A 2 -7.697 14.648 -18.673 1.00 0.00 H new ATOM 0 HA SER A 2 -10.019 13.183 -19.338 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.682 12.169 -21.099 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.375 11.836 -19.980 1.00 0.00 H new ATOM 0 HG SER A 2 -8.714 9.975 -20.345 1.00 0.00 H new ATOM 19 N SER A 3 -9.722 13.046 -16.864 1.00 0.00 N ATOM 20 CA SER A 3 -9.663 12.753 -15.442 1.00 0.00 C ATOM 21 C SER A 3 -10.432 11.465 -15.141 1.00 0.00 C ATOM 22 O SER A 3 -11.402 11.143 -15.825 1.00 0.00 O ATOM 23 CB SER A 3 -10.226 13.912 -14.617 1.00 0.00 C ATOM 24 OG SER A 3 -11.577 14.206 -14.962 1.00 0.00 O ATOM 0 H SER A 3 -10.552 13.559 -17.160 1.00 0.00 H new ATOM 0 HA SER A 3 -8.618 12.618 -15.164 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.168 13.664 -13.557 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.611 14.799 -14.771 1.00 0.00 H new ATOM 0 HG SER A 3 -11.900 14.950 -14.412 1.00 0.00 H new ATOM 30 N GLY A 4 -9.969 10.763 -14.118 1.00 0.00 N ATOM 31 CA GLY A 4 -10.600 9.517 -13.718 1.00 0.00 C ATOM 32 C GLY A 4 -9.652 8.670 -12.866 1.00 0.00 C ATOM 33 O GLY A 4 -8.478 9.005 -12.719 1.00 0.00 O ATOM 0 H GLY A 4 -9.164 11.033 -13.553 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.509 9.730 -13.155 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.898 8.956 -14.604 1.00 0.00 H new ATOM 37 N SER A 5 -10.198 7.589 -12.328 1.00 0.00 N ATOM 38 CA SER A 5 -9.416 6.692 -11.495 1.00 0.00 C ATOM 39 C SER A 5 -8.991 7.407 -10.211 1.00 0.00 C ATOM 40 O SER A 5 -8.955 8.636 -10.163 1.00 0.00 O ATOM 41 CB SER A 5 -8.187 6.174 -12.246 1.00 0.00 C ATOM 42 OG SER A 5 -7.938 4.798 -11.976 1.00 0.00 O ATOM 0 H SER A 5 -11.172 7.314 -12.453 1.00 0.00 H new ATOM 0 HA SER A 5 -10.039 5.835 -11.237 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.332 6.313 -13.317 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.314 6.763 -11.963 1.00 0.00 H new ATOM 0 HG SER A 5 -7.147 4.505 -12.475 1.00 0.00 H new ATOM 48 N SER A 6 -8.678 6.608 -9.202 1.00 0.00 N ATOM 49 CA SER A 6 -8.257 7.149 -7.921 1.00 0.00 C ATOM 50 C SER A 6 -7.609 6.050 -7.076 1.00 0.00 C ATOM 51 O SER A 6 -8.302 5.290 -6.402 1.00 0.00 O ATOM 52 CB SER A 6 -9.437 7.769 -7.170 1.00 0.00 C ATOM 53 OG SER A 6 -9.062 8.234 -5.876 1.00 0.00 O ATOM 0 H SER A 6 -8.708 5.589 -9.246 1.00 0.00 H new ATOM 0 HA SER A 6 -7.525 7.935 -8.106 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.840 8.599 -7.750 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.233 7.031 -7.073 1.00 0.00 H new ATOM 0 HG SER A 6 -9.842 8.624 -5.430 1.00 0.00 H new ATOM 59 N GLY A 7 -6.286 6.002 -7.140 1.00 0.00 N ATOM 60 CA GLY A 7 -5.537 5.009 -6.389 1.00 0.00 C ATOM 61 C GLY A 7 -4.757 5.660 -5.245 1.00 0.00 C ATOM 62 O GLY A 7 -4.542 6.871 -5.246 1.00 0.00 O ATOM 0 H GLY A 7 -5.714 6.634 -7.700 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.220 4.260 -5.988 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.848 4.489 -7.054 1.00 0.00 H new ATOM 66 N GLU A 8 -4.355 4.827 -4.296 1.00 0.00 N ATOM 67 CA GLU A 8 -3.605 5.306 -3.148 1.00 0.00 C ATOM 68 C GLU A 8 -2.167 4.786 -3.200 1.00 0.00 C ATOM 69 O GLU A 8 -1.920 3.606 -2.955 1.00 0.00 O ATOM 70 CB GLU A 8 -4.287 4.903 -1.839 1.00 0.00 C ATOM 71 CG GLU A 8 -5.161 6.039 -1.304 1.00 0.00 C ATOM 72 CD GLU A 8 -4.858 6.316 0.170 1.00 0.00 C ATOM 73 OE1 GLU A 8 -5.360 5.537 1.009 1.00 0.00 O ATOM 74 OE2 GLU A 8 -4.131 7.300 0.425 1.00 0.00 O ATOM 0 H GLU A 8 -4.535 3.823 -4.299 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.579 6.395 -3.184 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.898 4.015 -2.001 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.533 4.640 -1.098 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.989 6.942 -1.890 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.213 5.779 -1.420 1.00 0.00 H new ATOM 81 N GLU A 9 -1.255 5.693 -3.519 1.00 0.00 N ATOM 82 CA GLU A 9 0.152 5.341 -3.606 1.00 0.00 C ATOM 83 C GLU A 9 0.742 5.160 -2.206 1.00 0.00 C ATOM 84 O GLU A 9 0.566 6.015 -1.339 1.00 0.00 O ATOM 85 CB GLU A 9 0.933 6.391 -4.398 1.00 0.00 C ATOM 86 CG GLU A 9 1.828 5.733 -5.450 1.00 0.00 C ATOM 87 CD GLU A 9 1.742 6.475 -6.785 1.00 0.00 C ATOM 88 OE1 GLU A 9 0.612 6.872 -7.142 1.00 0.00 O ATOM 89 OE2 GLU A 9 2.809 6.629 -7.418 1.00 0.00 O ATOM 0 H GLU A 9 -1.463 6.671 -3.720 1.00 0.00 H new ATOM 0 HA GLU A 9 0.236 4.394 -4.140 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.238 7.076 -4.884 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.543 6.985 -3.717 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.860 5.725 -5.100 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.530 4.694 -5.588 1.00 0.00 H new ATOM 96 N PHE A 10 1.429 4.041 -2.027 1.00 0.00 N ATOM 97 CA PHE A 10 2.045 3.737 -0.747 1.00 0.00 C ATOM 98 C PHE A 10 3.439 3.136 -0.938 1.00 0.00 C ATOM 99 O PHE A 10 3.802 2.740 -2.045 1.00 0.00 O ATOM 100 CB PHE A 10 1.150 2.708 -0.053 1.00 0.00 C ATOM 101 CG PHE A 10 0.065 3.324 0.832 1.00 0.00 C ATOM 102 CD1 PHE A 10 -0.933 4.059 0.272 1.00 0.00 C ATOM 103 CD2 PHE A 10 0.098 3.136 2.179 1.00 0.00 C ATOM 104 CE1 PHE A 10 -1.941 4.631 1.094 1.00 0.00 C ATOM 105 CE2 PHE A 10 -0.910 3.708 3.000 1.00 0.00 C ATOM 106 CZ PHE A 10 -1.908 4.443 2.440 1.00 0.00 C ATOM 0 H PHE A 10 1.572 3.334 -2.748 1.00 0.00 H new ATOM 0 HA PHE A 10 2.149 4.649 -0.159 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.676 2.084 -0.811 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.772 2.052 0.556 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.959 4.208 -0.797 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.890 2.552 2.624 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.733 5.215 0.650 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.884 3.559 4.069 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.674 4.877 3.065 1.00 0.00 H new ATOM 116 N VAL A 11 4.183 3.088 0.157 1.00 0.00 N ATOM 117 CA VAL A 11 5.529 2.542 0.124 1.00 0.00 C ATOM 118 C VAL A 11 5.643 1.414 1.151 1.00 0.00 C ATOM 119 O VAL A 11 5.097 1.511 2.249 1.00 0.00 O ATOM 120 CB VAL A 11 6.552 3.658 0.347 1.00 0.00 C ATOM 121 CG1 VAL A 11 7.805 3.123 1.041 1.00 0.00 C ATOM 122 CG2 VAL A 11 6.908 4.347 -0.972 1.00 0.00 C ATOM 0 H VAL A 11 3.879 3.418 1.073 1.00 0.00 H new ATOM 0 HA VAL A 11 5.743 2.113 -0.855 1.00 0.00 H new ATOM 0 HB VAL A 11 6.098 4.402 1.002 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.515 3.937 1.187 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.533 2.701 2.008 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.261 2.350 0.423 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.637 5.136 -0.785 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.332 3.617 -1.661 1.00 0.00 H new ATOM 0 HG23 VAL A 11 6.009 4.780 -1.411 1.00 0.00 H new ATOM 132 N ALA A 12 6.355 0.368 0.757 1.00 0.00 N ATOM 133 CA ALA A 12 6.548 -0.778 1.630 1.00 0.00 C ATOM 134 C ALA A 12 7.502 -0.396 2.763 1.00 0.00 C ATOM 135 O ALA A 12 8.657 -0.053 2.518 1.00 0.00 O ATOM 136 CB ALA A 12 7.061 -1.963 0.810 1.00 0.00 C ATOM 0 H ALA A 12 6.805 0.290 -0.155 1.00 0.00 H new ATOM 0 HA ALA A 12 5.603 -1.079 2.083 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.206 -2.823 1.464 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.334 -2.213 0.038 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.010 -1.699 0.343 1.00 0.00 H new ATOM 142 N ILE A 13 6.983 -0.468 3.980 1.00 0.00 N ATOM 143 CA ILE A 13 7.775 -0.134 5.152 1.00 0.00 C ATOM 144 C ILE A 13 8.866 -1.190 5.343 1.00 0.00 C ATOM 145 O ILE A 13 9.804 -0.986 6.112 1.00 0.00 O ATOM 146 CB ILE A 13 6.873 0.046 6.375 1.00 0.00 C ATOM 147 CG1 ILE A 13 6.052 -1.218 6.642 1.00 0.00 C ATOM 148 CG2 ILE A 13 5.986 1.283 6.224 1.00 0.00 C ATOM 149 CD1 ILE A 13 5.988 -1.524 8.139 1.00 0.00 C ATOM 0 H ILE A 13 6.024 -0.753 4.180 1.00 0.00 H new ATOM 0 HA ILE A 13 8.278 0.823 5.012 1.00 0.00 H new ATOM 0 HB ILE A 13 7.507 0.208 7.246 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.043 -1.090 6.250 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.495 -2.062 6.113 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.355 1.388 7.106 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.612 2.169 6.118 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.358 1.175 5.340 1.00 0.00 H new ATOM 0 HD11 ILE A 13 5.399 -2.427 8.301 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.997 -1.675 8.523 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.522 -0.688 8.662 1.00 0.00 H new ATOM 161 N ALA A 14 8.706 -2.295 4.630 1.00 0.00 N ATOM 162 CA ALA A 14 9.666 -3.383 4.711 1.00 0.00 C ATOM 163 C ALA A 14 9.457 -4.332 3.529 1.00 0.00 C ATOM 164 O ALA A 14 8.367 -4.390 2.961 1.00 0.00 O ATOM 165 CB ALA A 14 9.521 -4.092 6.060 1.00 0.00 C ATOM 0 H ALA A 14 7.926 -2.460 3.994 1.00 0.00 H new ATOM 0 HA ALA A 14 10.685 -3.001 4.650 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.241 -4.908 6.121 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.708 -3.382 6.866 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.511 -4.491 6.155 1.00 0.00 H new ATOM 171 N ASP A 15 10.518 -5.051 3.193 1.00 0.00 N ATOM 172 CA ASP A 15 10.464 -5.993 2.089 1.00 0.00 C ATOM 173 C ASP A 15 9.365 -7.024 2.356 1.00 0.00 C ATOM 174 O ASP A 15 9.088 -7.356 3.508 1.00 0.00 O ATOM 175 CB ASP A 15 11.789 -6.744 1.940 1.00 0.00 C ATOM 176 CG ASP A 15 11.970 -7.931 2.888 1.00 0.00 C ATOM 177 OD1 ASP A 15 12.118 -7.670 4.102 1.00 0.00 O ATOM 178 OD2 ASP A 15 11.956 -9.072 2.378 1.00 0.00 O ATOM 0 H ASP A 15 11.420 -5.000 3.666 1.00 0.00 H new ATOM 0 HA ASP A 15 10.263 -5.431 1.177 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.873 -7.102 0.914 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.607 -6.042 2.101 1.00 0.00 H new ATOM 183 N TYR A 16 8.768 -7.500 1.273 1.00 0.00 N ATOM 184 CA TYR A 16 7.706 -8.486 1.377 1.00 0.00 C ATOM 185 C TYR A 16 7.916 -9.625 0.378 1.00 0.00 C ATOM 186 O TYR A 16 8.617 -9.460 -0.619 1.00 0.00 O ATOM 187 CB TYR A 16 6.412 -7.749 1.026 1.00 0.00 C ATOM 188 CG TYR A 16 5.166 -8.638 1.039 1.00 0.00 C ATOM 189 CD1 TYR A 16 4.825 -9.363 -0.084 1.00 0.00 C ATOM 190 CD2 TYR A 16 4.385 -8.713 2.174 1.00 0.00 C ATOM 191 CE1 TYR A 16 3.653 -10.200 -0.072 1.00 0.00 C ATOM 192 CE2 TYR A 16 3.212 -9.550 2.186 1.00 0.00 C ATOM 193 CZ TYR A 16 2.904 -10.252 1.063 1.00 0.00 C ATOM 194 OH TYR A 16 1.797 -11.042 1.075 1.00 0.00 O ATOM 0 H TYR A 16 9.000 -7.221 0.320 1.00 0.00 H new ATOM 0 HA TYR A 16 7.682 -8.921 2.376 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.269 -6.931 1.732 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.517 -7.303 0.037 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.437 -9.303 -0.972 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.653 -8.145 3.053 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.375 -10.773 -0.944 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.591 -9.618 3.067 1.00 0.00 H new ATOM 0 HH TYR A 16 1.009 -10.505 0.848 1.00 0.00 H new ATOM 204 N ALA A 17 7.296 -10.756 0.680 1.00 0.00 N ATOM 205 CA ALA A 17 7.406 -11.923 -0.178 1.00 0.00 C ATOM 206 C ALA A 17 6.073 -12.674 -0.186 1.00 0.00 C ATOM 207 O ALA A 17 5.740 -13.365 0.775 1.00 0.00 O ATOM 208 CB ALA A 17 8.566 -12.800 0.298 1.00 0.00 C ATOM 0 H ALA A 17 6.715 -10.889 1.508 1.00 0.00 H new ATOM 0 HA ALA A 17 7.622 -11.625 -1.204 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.648 -13.676 -0.346 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.494 -12.230 0.256 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.383 -13.120 1.324 1.00 0.00 H new ATOM 214 N ALA A 18 5.346 -12.511 -1.282 1.00 0.00 N ATOM 215 CA ALA A 18 4.056 -13.165 -1.427 1.00 0.00 C ATOM 216 C ALA A 18 4.221 -14.667 -1.192 1.00 0.00 C ATOM 217 O ALA A 18 5.121 -15.292 -1.751 1.00 0.00 O ATOM 218 CB ALA A 18 3.478 -12.851 -2.809 1.00 0.00 C ATOM 0 H ALA A 18 5.625 -11.936 -2.077 1.00 0.00 H new ATOM 0 HA ALA A 18 3.350 -12.791 -0.685 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.511 -13.341 -2.919 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.353 -11.773 -2.915 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.158 -13.215 -3.579 1.00 0.00 H new ATOM 224 N THR A 19 3.337 -15.205 -0.363 1.00 0.00 N ATOM 225 CA THR A 19 3.374 -16.622 -0.047 1.00 0.00 C ATOM 226 C THR A 19 2.408 -17.395 -0.948 1.00 0.00 C ATOM 227 O THR A 19 2.400 -18.625 -0.945 1.00 0.00 O ATOM 228 CB THR A 19 3.073 -16.782 1.444 1.00 0.00 C ATOM 229 OG1 THR A 19 4.353 -16.983 2.038 1.00 0.00 O ATOM 230 CG2 THR A 19 2.312 -18.073 1.753 1.00 0.00 C ATOM 0 H THR A 19 2.591 -14.684 0.099 1.00 0.00 H new ATOM 0 HA THR A 19 4.360 -17.045 -0.242 1.00 0.00 H new ATOM 0 HB THR A 19 2.492 -15.927 1.790 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.250 -17.094 3.006 1.00 0.00 H new ATOM 0 HG21 THR A 19 2.124 -18.137 2.825 1.00 0.00 H new ATOM 0 HG22 THR A 19 1.363 -18.073 1.217 1.00 0.00 H new ATOM 0 HG23 THR A 19 2.907 -18.930 1.437 1.00 0.00 H new ATOM 238 N ASP A 20 1.617 -16.641 -1.697 1.00 0.00 N ATOM 239 CA ASP A 20 0.649 -17.239 -2.601 1.00 0.00 C ATOM 240 C ASP A 20 0.731 -16.544 -3.961 1.00 0.00 C ATOM 241 O ASP A 20 1.437 -15.548 -4.112 1.00 0.00 O ATOM 242 CB ASP A 20 -0.776 -17.074 -2.070 1.00 0.00 C ATOM 243 CG ASP A 20 -0.982 -17.521 -0.621 1.00 0.00 C ATOM 244 OD1 ASP A 20 -0.994 -18.752 -0.403 1.00 0.00 O ATOM 245 OD2 ASP A 20 -1.123 -16.622 0.235 1.00 0.00 O ATOM 0 H ASP A 20 1.627 -15.621 -1.696 1.00 0.00 H new ATOM 0 HA ASP A 20 0.880 -18.301 -2.688 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.060 -16.025 -2.155 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.454 -17.640 -2.709 1.00 0.00 H new ATOM 250 N GLU A 21 -0.003 -17.095 -4.917 1.00 0.00 N ATOM 251 CA GLU A 21 -0.023 -16.540 -6.259 1.00 0.00 C ATOM 252 C GLU A 21 -1.185 -15.556 -6.410 1.00 0.00 C ATOM 253 O GLU A 21 -1.584 -15.227 -7.526 1.00 0.00 O ATOM 254 CB GLU A 21 -0.104 -17.649 -7.310 1.00 0.00 C ATOM 255 CG GLU A 21 -1.476 -18.327 -7.287 1.00 0.00 C ATOM 256 CD GLU A 21 -1.387 -19.760 -7.814 1.00 0.00 C ATOM 257 OE1 GLU A 21 -0.349 -20.402 -7.543 1.00 0.00 O ATOM 258 OE2 GLU A 21 -2.360 -20.183 -8.476 1.00 0.00 O ATOM 0 H GLU A 21 -0.588 -17.920 -4.788 1.00 0.00 H new ATOM 0 HA GLU A 21 0.909 -15.999 -6.421 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.083 -17.232 -8.299 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.674 -18.389 -7.124 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.866 -18.333 -6.269 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.178 -17.755 -7.894 1.00 0.00 H new ATOM 265 N THR A 22 -1.695 -15.114 -5.270 1.00 0.00 N ATOM 266 CA THR A 22 -2.804 -14.174 -5.261 1.00 0.00 C ATOM 267 C THR A 22 -2.413 -12.895 -4.518 1.00 0.00 C ATOM 268 O THR A 22 -3.272 -12.083 -4.178 1.00 0.00 O ATOM 269 CB THR A 22 -4.018 -14.881 -4.656 1.00 0.00 C ATOM 270 OG1 THR A 22 -3.604 -15.212 -3.333 1.00 0.00 O ATOM 271 CG2 THR A 22 -4.293 -16.237 -5.311 1.00 0.00 C ATOM 0 H THR A 22 -1.361 -15.389 -4.346 1.00 0.00 H new ATOM 0 HA THR A 22 -3.064 -13.859 -6.272 1.00 0.00 H new ATOM 0 HB THR A 22 -4.897 -14.244 -4.758 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.333 -15.673 -2.868 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.165 -16.696 -4.845 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.483 -16.095 -6.375 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.427 -16.886 -5.181 1.00 0.00 H new ATOM 279 N GLN A 23 -1.115 -12.756 -4.287 1.00 0.00 N ATOM 280 CA GLN A 23 -0.600 -11.590 -3.590 1.00 0.00 C ATOM 281 C GLN A 23 0.416 -10.855 -4.466 1.00 0.00 C ATOM 282 O GLN A 23 0.782 -11.336 -5.537 1.00 0.00 O ATOM 283 CB GLN A 23 0.017 -11.983 -2.246 1.00 0.00 C ATOM 284 CG GLN A 23 -1.067 -12.365 -1.236 1.00 0.00 C ATOM 285 CD GLN A 23 -0.453 -13.002 0.012 1.00 0.00 C ATOM 286 OE1 GLN A 23 -0.419 -12.196 1.070 1.00 0.00 O flip ATOM 287 NE2 GLN A 23 -0.037 -14.149 0.015 1.00 0.00 N flip ATOM 0 H GLN A 23 -0.405 -13.432 -4.570 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.431 -10.915 -3.387 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.700 -12.821 -2.386 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.607 -11.153 -1.856 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.635 -11.479 -0.954 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.769 -13.061 -1.696 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -0.093 -14.714 -0.832 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.367 -14.543 0.865 1.00 0.00 H new ATOM 296 N LEU A 24 0.845 -9.700 -3.977 1.00 0.00 N ATOM 297 CA LEU A 24 1.811 -8.893 -4.702 1.00 0.00 C ATOM 298 C LEU A 24 3.118 -8.835 -3.908 1.00 0.00 C ATOM 299 O LEU A 24 3.100 -8.732 -2.683 1.00 0.00 O ATOM 300 CB LEU A 24 1.227 -7.516 -5.025 1.00 0.00 C ATOM 301 CG LEU A 24 0.169 -7.479 -6.129 1.00 0.00 C ATOM 302 CD1 LEU A 24 -0.132 -6.040 -6.553 1.00 0.00 C ATOM 303 CD2 LEU A 24 0.585 -8.351 -7.316 1.00 0.00 C ATOM 0 H LEU A 24 0.541 -9.304 -3.087 1.00 0.00 H new ATOM 0 HA LEU A 24 2.041 -9.349 -5.665 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.788 -7.107 -4.115 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.045 -6.854 -5.310 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.755 -7.897 -5.730 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.887 -6.043 -7.339 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.502 -5.478 -5.696 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.779 -5.573 -6.927 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.184 -8.307 -8.087 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.528 -7.986 -7.723 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.708 -9.382 -6.985 1.00 0.00 H new ATOM 315 N SER A 25 4.221 -8.904 -4.639 1.00 0.00 N ATOM 316 CA SER A 25 5.534 -8.861 -4.019 1.00 0.00 C ATOM 317 C SER A 25 6.225 -7.536 -4.348 1.00 0.00 C ATOM 318 O SER A 25 6.278 -7.131 -5.508 1.00 0.00 O ATOM 319 CB SER A 25 6.398 -10.038 -4.476 1.00 0.00 C ATOM 320 OG SER A 25 6.395 -10.184 -5.893 1.00 0.00 O ATOM 0 H SER A 25 4.232 -8.989 -5.655 1.00 0.00 H new ATOM 0 HA SER A 25 5.405 -8.938 -2.939 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.421 -9.893 -4.129 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.032 -10.956 -4.016 1.00 0.00 H new ATOM 0 HG SER A 25 6.372 -9.299 -6.313 1.00 0.00 H new ATOM 326 N PHE A 26 6.738 -6.898 -3.306 1.00 0.00 N ATOM 327 CA PHE A 26 7.423 -5.627 -3.470 1.00 0.00 C ATOM 328 C PHE A 26 8.619 -5.523 -2.521 1.00 0.00 C ATOM 329 O PHE A 26 8.872 -6.433 -1.734 1.00 0.00 O ATOM 330 CB PHE A 26 6.416 -4.528 -3.126 1.00 0.00 C ATOM 331 CG PHE A 26 5.441 -4.905 -2.009 1.00 0.00 C ATOM 332 CD1 PHE A 26 5.806 -4.755 -0.708 1.00 0.00 C ATOM 333 CD2 PHE A 26 4.208 -5.390 -2.318 1.00 0.00 C ATOM 334 CE1 PHE A 26 4.901 -5.105 0.329 1.00 0.00 C ATOM 335 CE2 PHE A 26 3.303 -5.740 -1.281 1.00 0.00 C ATOM 336 CZ PHE A 26 3.668 -5.590 0.020 1.00 0.00 C ATOM 0 H PHE A 26 6.693 -7.238 -2.345 1.00 0.00 H new ATOM 0 HA PHE A 26 7.794 -5.533 -4.491 1.00 0.00 H new ATOM 0 HB2 PHE A 26 6.960 -3.630 -2.832 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.847 -4.277 -4.021 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.785 -4.369 -0.463 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.918 -5.509 -3.351 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.191 -4.986 1.362 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.324 -6.126 -1.526 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.979 -5.856 0.808 1.00 0.00 H new ATOM 346 N LEU A 27 9.321 -4.404 -2.627 1.00 0.00 N ATOM 347 CA LEU A 27 10.484 -4.169 -1.788 1.00 0.00 C ATOM 348 C LEU A 27 10.320 -2.834 -1.059 1.00 0.00 C ATOM 349 O LEU A 27 9.746 -1.892 -1.603 1.00 0.00 O ATOM 350 CB LEU A 27 11.769 -4.265 -2.613 1.00 0.00 C ATOM 351 CG LEU A 27 12.750 -3.101 -2.464 1.00 0.00 C ATOM 352 CD1 LEU A 27 13.516 -3.196 -1.142 1.00 0.00 C ATOM 353 CD2 LEU A 27 13.692 -3.020 -3.667 1.00 0.00 C ATOM 0 H LEU A 27 9.107 -3.651 -3.281 1.00 0.00 H new ATOM 0 HA LEU A 27 10.565 -4.942 -1.024 1.00 0.00 H new ATOM 0 HB2 LEU A 27 12.284 -5.186 -2.340 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.496 -4.352 -3.665 1.00 0.00 H new ATOM 0 HG LEU A 27 12.178 -2.173 -2.440 1.00 0.00 H new ATOM 0 HD11 LEU A 27 14.207 -2.357 -1.061 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.812 -3.168 -0.311 1.00 0.00 H new ATOM 0 HD13 LEU A 27 14.076 -4.131 -1.112 1.00 0.00 H new ATOM 0 HD21 LEU A 27 14.379 -2.184 -3.536 1.00 0.00 H new ATOM 0 HD22 LEU A 27 14.260 -3.947 -3.748 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.109 -2.871 -4.576 1.00 0.00 H new ATOM 365 N ARG A 28 10.834 -2.795 0.162 1.00 0.00 N ATOM 366 CA ARG A 28 10.751 -1.591 0.970 1.00 0.00 C ATOM 367 C ARG A 28 11.085 -0.360 0.125 1.00 0.00 C ATOM 368 O ARG A 28 12.226 -0.185 -0.300 1.00 0.00 O ATOM 369 CB ARG A 28 11.711 -1.659 2.160 1.00 0.00 C ATOM 370 CG ARG A 28 11.702 -0.348 2.949 1.00 0.00 C ATOM 371 CD ARG A 28 12.720 -0.387 4.090 1.00 0.00 C ATOM 372 NE ARG A 28 13.361 0.938 4.242 1.00 0.00 N ATOM 373 CZ ARG A 28 14.329 1.401 3.439 1.00 0.00 C ATOM 374 NH1 ARG A 28 14.774 0.649 2.423 1.00 0.00 N ATOM 375 NH2 ARG A 28 14.852 2.616 3.653 1.00 0.00 N ATOM 0 H ARG A 28 11.309 -3.578 0.611 1.00 0.00 H new ATOM 0 HA ARG A 28 9.730 -1.513 1.344 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.427 -2.483 2.814 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.721 -1.867 1.806 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.930 0.483 2.282 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.705 -0.169 3.352 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.226 -0.670 5.020 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.477 -1.145 3.888 1.00 0.00 H new ATOM 0 HE ARG A 28 13.046 1.536 5.006 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.376 -0.276 2.261 1.00 0.00 H new ATOM 0 HH12 ARG A 28 15.511 1.002 1.812 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.513 3.188 4.427 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.589 2.969 3.042 1.00 0.00 H new ATOM 389 N GLY A 29 10.069 0.462 -0.092 1.00 0.00 N ATOM 390 CA GLY A 29 10.240 1.672 -0.879 1.00 0.00 C ATOM 391 C GLY A 29 9.364 1.639 -2.133 1.00 0.00 C ATOM 392 O GLY A 29 8.889 2.677 -2.590 1.00 0.00 O ATOM 0 H GLY A 29 9.124 0.314 0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.984 2.542 -0.275 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.286 1.779 -1.165 1.00 0.00 H new ATOM 396 N GLU A 30 9.177 0.435 -2.654 1.00 0.00 N ATOM 397 CA GLU A 30 8.366 0.253 -3.846 1.00 0.00 C ATOM 398 C GLU A 30 7.025 0.973 -3.691 1.00 0.00 C ATOM 399 O GLU A 30 6.393 0.896 -2.639 1.00 0.00 O ATOM 400 CB GLU A 30 8.160 -1.232 -4.147 1.00 0.00 C ATOM 401 CG GLU A 30 9.160 -1.724 -5.195 1.00 0.00 C ATOM 402 CD GLU A 30 8.493 -1.869 -6.564 1.00 0.00 C ATOM 403 OE1 GLU A 30 8.030 -0.830 -7.083 1.00 0.00 O ATOM 404 OE2 GLU A 30 8.462 -3.015 -7.061 1.00 0.00 O ATOM 0 H GLU A 30 9.573 -0.424 -2.272 1.00 0.00 H new ATOM 0 HA GLU A 30 8.895 0.691 -4.692 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.274 -1.811 -3.231 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.143 -1.397 -4.504 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.993 -1.024 -5.265 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.575 -2.683 -4.885 1.00 0.00 H new ATOM 411 N LYS A 31 6.631 1.657 -4.755 1.00 0.00 N ATOM 412 CA LYS A 31 5.376 2.390 -4.750 1.00 0.00 C ATOM 413 C LYS A 31 4.221 1.418 -4.997 1.00 0.00 C ATOM 414 O LYS A 31 3.986 1.004 -6.131 1.00 0.00 O ATOM 415 CB LYS A 31 5.429 3.549 -5.748 1.00 0.00 C ATOM 416 CG LYS A 31 6.019 4.803 -5.101 1.00 0.00 C ATOM 417 CD LYS A 31 7.548 4.743 -5.083 1.00 0.00 C ATOM 418 CE LYS A 31 8.115 5.565 -3.924 1.00 0.00 C ATOM 419 NZ LYS A 31 9.209 6.443 -4.397 1.00 0.00 N ATOM 0 H LYS A 31 7.158 1.719 -5.626 1.00 0.00 H new ATOM 0 HA LYS A 31 5.205 2.846 -3.775 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.031 3.263 -6.611 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.426 3.763 -6.116 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.693 5.687 -5.649 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.643 4.902 -4.083 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.874 3.707 -4.992 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.941 5.119 -6.027 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.324 6.168 -3.477 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.486 4.899 -3.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.582 6.994 -3.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.970 5.862 -4.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.844 7.091 -5.124 1.00 0.00 H new ATOM 433 N ILE A 32 3.531 1.081 -3.917 1.00 0.00 N ATOM 434 CA ILE A 32 2.407 0.165 -4.003 1.00 0.00 C ATOM 435 C ILE A 32 1.108 0.967 -4.111 1.00 0.00 C ATOM 436 O ILE A 32 0.825 1.813 -3.264 1.00 0.00 O ATOM 437 CB ILE A 32 2.427 -0.818 -2.831 1.00 0.00 C ATOM 438 CG1 ILE A 32 3.858 -1.241 -2.494 1.00 0.00 C ATOM 439 CG2 ILE A 32 1.524 -2.021 -3.109 1.00 0.00 C ATOM 440 CD1 ILE A 32 4.421 -2.175 -3.567 1.00 0.00 C ATOM 0 H ILE A 32 3.729 1.426 -2.978 1.00 0.00 H new ATOM 0 HA ILE A 32 2.481 -0.446 -4.903 1.00 0.00 H new ATOM 0 HB ILE A 32 2.026 -0.311 -1.953 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.491 -0.358 -2.407 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.875 -1.742 -1.526 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.556 -2.704 -2.260 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.500 -1.680 -3.261 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.871 -2.537 -4.004 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.439 -2.461 -3.303 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.800 -3.068 -3.634 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.426 -1.663 -4.529 1.00 0.00 H new ATOM 452 N LEU A 33 0.354 0.674 -5.159 1.00 0.00 N ATOM 453 CA LEU A 33 -0.907 1.357 -5.389 1.00 0.00 C ATOM 454 C LEU A 33 -2.025 0.616 -4.652 1.00 0.00 C ATOM 455 O LEU A 33 -2.301 -0.547 -4.943 1.00 0.00 O ATOM 456 CB LEU A 33 -1.163 1.520 -6.889 1.00 0.00 C ATOM 457 CG LEU A 33 -1.518 2.932 -7.358 1.00 0.00 C ATOM 458 CD1 LEU A 33 -2.725 3.478 -6.592 1.00 0.00 C ATOM 459 CD2 LEU A 33 -0.308 3.864 -7.260 1.00 0.00 C ATOM 0 H LEU A 33 0.592 -0.028 -5.859 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.872 2.368 -4.983 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.273 1.193 -7.427 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.973 0.849 -7.174 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.800 2.881 -8.410 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.956 4.483 -6.945 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.585 2.829 -6.757 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.495 3.512 -5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.588 4.861 -7.600 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.029 3.915 -6.225 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.498 3.481 -7.886 1.00 0.00 H new ATOM 471 N ILE A 34 -2.638 1.320 -3.712 1.00 0.00 N ATOM 472 CA ILE A 34 -3.719 0.744 -2.931 1.00 0.00 C ATOM 473 C ILE A 34 -5.056 1.068 -3.602 1.00 0.00 C ATOM 474 O ILE A 34 -5.766 1.976 -3.172 1.00 0.00 O ATOM 475 CB ILE A 34 -3.634 1.206 -1.475 1.00 0.00 C ATOM 476 CG1 ILE A 34 -2.241 0.946 -0.898 1.00 0.00 C ATOM 477 CG2 ILE A 34 -4.734 0.561 -0.629 1.00 0.00 C ATOM 478 CD1 ILE A 34 -1.766 -0.470 -1.230 1.00 0.00 C ATOM 0 H ILE A 34 -2.406 2.284 -3.474 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.631 -0.342 -2.902 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.798 2.283 -1.449 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.536 1.674 -1.299 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.260 1.083 0.183 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.650 0.907 0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.710 0.840 -1.027 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.627 -0.523 -0.658 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.773 -0.629 -0.808 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.461 -1.195 -0.807 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.725 -0.596 -2.312 1.00 0.00 H new ATOM 490 N LEU A 35 -5.358 0.307 -4.643 1.00 0.00 N ATOM 491 CA LEU A 35 -6.597 0.502 -5.378 1.00 0.00 C ATOM 492 C LEU A 35 -7.755 0.641 -4.387 1.00 0.00 C ATOM 493 O LEU A 35 -8.346 1.712 -4.264 1.00 0.00 O ATOM 494 CB LEU A 35 -6.794 -0.617 -6.402 1.00 0.00 C ATOM 495 CG LEU A 35 -6.175 -0.381 -7.781 1.00 0.00 C ATOM 496 CD1 LEU A 35 -4.719 0.073 -7.657 1.00 0.00 C ATOM 497 CD2 LEU A 35 -6.315 -1.621 -8.665 1.00 0.00 C ATOM 0 H LEU A 35 -4.767 -0.446 -4.995 1.00 0.00 H new ATOM 0 HA LEU A 35 -6.557 1.426 -5.955 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -6.377 -1.536 -5.991 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.864 -0.782 -6.529 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.724 0.425 -8.268 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.302 0.234 -8.651 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.675 1.003 -7.090 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.141 -0.694 -7.141 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.867 -1.426 -9.639 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.807 -2.463 -8.194 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.371 -1.859 -8.793 1.00 0.00 H new ATOM 509 N ARG A 36 -8.045 -0.459 -3.707 1.00 0.00 N ATOM 510 CA ARG A 36 -9.122 -0.474 -2.732 1.00 0.00 C ATOM 511 C ARG A 36 -8.673 -1.188 -1.456 1.00 0.00 C ATOM 512 O ARG A 36 -7.585 -1.762 -1.411 1.00 0.00 O ATOM 513 CB ARG A 36 -10.362 -1.174 -3.291 1.00 0.00 C ATOM 514 CG ARG A 36 -10.944 -0.397 -4.474 1.00 0.00 C ATOM 515 CD ARG A 36 -11.347 -1.344 -5.606 1.00 0.00 C ATOM 516 NE ARG A 36 -12.397 -0.716 -6.440 1.00 0.00 N ATOM 517 CZ ARG A 36 -13.657 -0.513 -6.034 1.00 0.00 C ATOM 518 NH1 ARG A 36 -14.033 -0.887 -4.803 1.00 0.00 N ATOM 519 NH2 ARG A 36 -14.542 0.063 -6.859 1.00 0.00 N ATOM 0 H ARG A 36 -7.553 -1.346 -3.812 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.376 0.561 -2.503 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.102 -2.184 -3.607 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.114 -1.269 -2.508 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.812 0.175 -4.147 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -10.209 0.321 -4.839 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.478 -1.582 -6.219 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -11.713 -2.284 -5.193 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.145 -0.419 -7.383 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -13.359 -1.326 -4.175 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.993 -0.732 -4.494 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -14.256 0.347 -7.796 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.502 0.218 -6.550 1.00 0.00 H new ATOM 533 N GLN A 37 -9.532 -1.130 -0.449 1.00 0.00 N ATOM 534 CA GLN A 37 -9.237 -1.765 0.824 1.00 0.00 C ATOM 535 C GLN A 37 -10.450 -2.557 1.316 1.00 0.00 C ATOM 536 O GLN A 37 -11.126 -2.144 2.257 1.00 0.00 O ATOM 537 CB GLN A 37 -8.800 -0.731 1.864 1.00 0.00 C ATOM 538 CG GLN A 37 -7.587 0.061 1.373 1.00 0.00 C ATOM 539 CD GLN A 37 -7.697 1.535 1.768 1.00 0.00 C ATOM 540 OE1 GLN A 37 -8.653 2.221 1.445 1.00 0.00 O ATOM 541 NE2 GLN A 37 -6.669 1.981 2.484 1.00 0.00 N ATOM 0 H GLN A 37 -10.433 -0.653 -0.489 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.409 -2.459 0.678 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -9.624 -0.049 2.072 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.557 -1.232 2.801 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.676 -0.365 1.794 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.508 -0.024 0.289 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.901 1.353 2.720 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.649 2.951 2.798 1.00 0.00 H new ATOM 550 N THR A 38 -10.689 -3.682 0.656 1.00 0.00 N ATOM 551 CA THR A 38 -11.809 -4.536 1.015 1.00 0.00 C ATOM 552 C THR A 38 -11.983 -4.577 2.534 1.00 0.00 C ATOM 553 O THR A 38 -13.102 -4.692 3.031 1.00 0.00 O ATOM 554 CB THR A 38 -11.571 -5.913 0.392 1.00 0.00 C ATOM 555 OG1 THR A 38 -11.567 -5.664 -1.011 1.00 0.00 O ATOM 556 CG2 THR A 38 -12.754 -6.861 0.599 1.00 0.00 C ATOM 0 H THR A 38 -10.127 -4.021 -0.124 1.00 0.00 H new ATOM 0 HA THR A 38 -12.748 -4.144 0.623 1.00 0.00 H new ATOM 0 HB THR A 38 -10.672 -6.355 0.821 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.274 -6.470 -1.485 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.534 -7.824 0.138 1.00 0.00 H new ATOM 0 HG22 THR A 38 -12.926 -7.001 1.666 1.00 0.00 H new ATOM 0 HG23 THR A 38 -13.646 -6.435 0.140 1.00 0.00 H new ATOM 564 N THR A 39 -10.859 -4.483 3.229 1.00 0.00 N ATOM 565 CA THR A 39 -10.874 -4.508 4.682 1.00 0.00 C ATOM 566 C THR A 39 -9.753 -3.630 5.242 1.00 0.00 C ATOM 567 O THR A 39 -8.979 -3.046 4.484 1.00 0.00 O ATOM 568 CB THR A 39 -10.783 -5.968 5.130 1.00 0.00 C ATOM 569 OG1 THR A 39 -9.873 -6.559 4.207 1.00 0.00 O ATOM 570 CG2 THR A 39 -12.090 -6.732 4.906 1.00 0.00 C ATOM 0 H THR A 39 -9.932 -4.389 2.813 1.00 0.00 H new ATOM 0 HA THR A 39 -11.800 -4.089 5.075 1.00 0.00 H new ATOM 0 HB THR A 39 -10.516 -6.007 6.186 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.243 -5.879 3.888 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.971 -7.762 5.241 1.00 0.00 H new ATOM 0 HG22 THR A 39 -12.891 -6.257 5.472 1.00 0.00 H new ATOM 0 HG23 THR A 39 -12.340 -6.722 3.845 1.00 0.00 H new ATOM 578 N ALA A 40 -9.700 -3.565 6.564 1.00 0.00 N ATOM 579 CA ALA A 40 -8.687 -2.768 7.235 1.00 0.00 C ATOM 580 C ALA A 40 -7.464 -3.642 7.521 1.00 0.00 C ATOM 581 O ALA A 40 -6.532 -3.208 8.196 1.00 0.00 O ATOM 582 CB ALA A 40 -9.277 -2.156 8.506 1.00 0.00 C ATOM 0 H ALA A 40 -10.343 -4.052 7.189 1.00 0.00 H new ATOM 0 HA ALA A 40 -8.362 -1.945 6.598 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.517 -1.558 9.009 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.124 -1.521 8.245 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -9.612 -2.952 9.171 1.00 0.00 H new ATOM 588 N ASP A 41 -7.508 -4.857 6.994 1.00 0.00 N ATOM 589 CA ASP A 41 -6.416 -5.795 7.185 1.00 0.00 C ATOM 590 C ASP A 41 -5.858 -6.206 5.821 1.00 0.00 C ATOM 591 O ASP A 41 -4.644 -6.299 5.645 1.00 0.00 O ATOM 592 CB ASP A 41 -6.895 -7.060 7.900 1.00 0.00 C ATOM 593 CG ASP A 41 -6.659 -7.077 9.412 1.00 0.00 C ATOM 594 OD1 ASP A 41 -5.512 -7.381 9.804 1.00 0.00 O ATOM 595 OD2 ASP A 41 -7.631 -6.785 10.141 1.00 0.00 O ATOM 0 H ASP A 41 -8.283 -5.213 6.435 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.653 -5.305 7.790 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.962 -7.183 7.713 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.392 -7.921 7.459 1.00 0.00 H new ATOM 600 N TRP A 42 -6.771 -6.441 4.890 1.00 0.00 N ATOM 601 CA TRP A 42 -6.386 -6.840 3.547 1.00 0.00 C ATOM 602 C TRP A 42 -6.766 -5.708 2.590 1.00 0.00 C ATOM 603 O TRP A 42 -7.915 -5.271 2.566 1.00 0.00 O ATOM 604 CB TRP A 42 -7.020 -8.180 3.170 1.00 0.00 C ATOM 605 CG TRP A 42 -6.364 -9.389 3.839 1.00 0.00 C ATOM 606 CD1 TRP A 42 -6.679 -9.954 5.012 1.00 0.00 C ATOM 607 CD2 TRP A 42 -5.262 -10.165 3.322 1.00 0.00 C ATOM 608 NE1 TRP A 42 -5.863 -11.033 5.289 1.00 0.00 N ATOM 609 CE2 TRP A 42 -4.975 -11.165 4.228 1.00 0.00 C ATOM 610 CE3 TRP A 42 -4.533 -10.026 2.128 1.00 0.00 C ATOM 611 CZ2 TRP A 42 -3.954 -12.103 4.036 1.00 0.00 C ATOM 612 CZ3 TRP A 42 -3.516 -10.972 1.951 1.00 0.00 C ATOM 613 CH2 TRP A 42 -3.214 -11.985 2.854 1.00 0.00 C ATOM 0 H TRP A 42 -7.777 -6.363 5.039 1.00 0.00 H new ATOM 0 HA TRP A 42 -5.310 -7.000 3.486 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -8.076 -8.158 3.438 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -6.968 -8.303 2.088 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -7.471 -9.609 5.660 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -5.904 -11.624 6.119 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -4.741 -9.251 1.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.748 -12.876 4.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -2.925 -10.910 1.049 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -2.412 -12.678 2.644 1.00 0.00 H new ATOM 624 N TRP A 43 -5.778 -5.266 1.826 1.00 0.00 N ATOM 625 CA TRP A 43 -5.995 -4.193 0.870 1.00 0.00 C ATOM 626 C TRP A 43 -5.824 -4.771 -0.536 1.00 0.00 C ATOM 627 O TRP A 43 -5.111 -5.756 -0.724 1.00 0.00 O ATOM 628 CB TRP A 43 -5.061 -3.013 1.148 1.00 0.00 C ATOM 629 CG TRP A 43 -5.371 -2.268 2.448 1.00 0.00 C ATOM 630 CD1 TRP A 43 -6.351 -2.515 3.328 1.00 0.00 C ATOM 631 CD2 TRP A 43 -4.652 -1.136 2.982 1.00 0.00 C ATOM 632 NE1 TRP A 43 -6.317 -1.630 4.385 1.00 0.00 N ATOM 633 CE2 TRP A 43 -5.250 -0.765 4.169 1.00 0.00 C ATOM 634 CE3 TRP A 43 -3.532 -0.450 2.480 1.00 0.00 C ATOM 635 CZ2 TRP A 43 -4.801 0.305 4.952 1.00 0.00 C ATOM 636 CZ3 TRP A 43 -3.095 0.617 3.274 1.00 0.00 C ATOM 637 CH2 TRP A 43 -3.687 1.004 4.471 1.00 0.00 C ATOM 0 H TRP A 43 -4.826 -5.631 1.849 1.00 0.00 H new ATOM 0 HA TRP A 43 -7.005 -3.793 0.962 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.034 -3.376 1.185 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.121 -2.311 0.316 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -7.077 -3.308 3.223 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -6.957 -1.613 5.179 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.047 -0.725 1.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.287 0.577 5.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.238 1.179 2.933 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -3.289 1.840 5.027 1.00 0.00 H new ATOM 648 N TRP A 44 -6.491 -4.135 -1.488 1.00 0.00 N ATOM 649 CA TRP A 44 -6.422 -4.574 -2.872 1.00 0.00 C ATOM 650 C TRP A 44 -5.464 -3.642 -3.616 1.00 0.00 C ATOM 651 O TRP A 44 -5.814 -2.503 -3.923 1.00 0.00 O ATOM 652 CB TRP A 44 -7.816 -4.625 -3.501 1.00 0.00 C ATOM 653 CG TRP A 44 -7.808 -4.843 -5.015 1.00 0.00 C ATOM 654 CD1 TRP A 44 -7.856 -3.916 -5.982 1.00 0.00 C ATOM 655 CD2 TRP A 44 -7.745 -6.111 -5.701 1.00 0.00 C ATOM 656 NE1 TRP A 44 -7.830 -4.492 -7.236 1.00 0.00 N ATOM 657 CE2 TRP A 44 -7.760 -5.869 -7.060 1.00 0.00 C ATOM 658 CE3 TRP A 44 -7.679 -7.419 -5.191 1.00 0.00 C ATOM 659 CZ2 TRP A 44 -7.710 -6.886 -8.020 1.00 0.00 C ATOM 660 CZ3 TRP A 44 -7.630 -8.425 -6.164 1.00 0.00 C ATOM 661 CH2 TRP A 44 -7.644 -8.198 -7.535 1.00 0.00 C ATOM 0 H TRP A 44 -7.082 -3.319 -1.328 1.00 0.00 H new ATOM 0 HA TRP A 44 -6.037 -5.592 -2.935 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -8.386 -5.427 -3.032 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -8.337 -3.693 -3.281 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -7.908 -2.852 -5.802 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -7.857 -3.998 -8.128 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -7.667 -7.632 -4.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -7.722 -6.671 -9.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -7.578 -9.449 -5.825 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -7.604 -9.029 -8.223 1.00 0.00 H new ATOM 672 N GLY A 45 -4.275 -4.160 -3.885 1.00 0.00 N ATOM 673 CA GLY A 45 -3.264 -3.389 -4.588 1.00 0.00 C ATOM 674 C GLY A 45 -3.203 -3.782 -6.066 1.00 0.00 C ATOM 675 O GLY A 45 -3.895 -4.704 -6.495 1.00 0.00 O ATOM 0 H GLY A 45 -3.989 -5.105 -3.629 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.486 -2.326 -4.500 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -2.291 -3.551 -4.125 1.00 0.00 H new ATOM 679 N GLU A 46 -2.370 -3.062 -6.803 1.00 0.00 N ATOM 680 CA GLU A 46 -2.210 -3.324 -8.223 1.00 0.00 C ATOM 681 C GLU A 46 -0.759 -3.087 -8.646 1.00 0.00 C ATOM 682 O GLU A 46 -0.237 -1.984 -8.494 1.00 0.00 O ATOM 683 CB GLU A 46 -3.170 -2.466 -9.050 1.00 0.00 C ATOM 684 CG GLU A 46 -2.912 -2.645 -10.548 1.00 0.00 C ATOM 685 CD GLU A 46 -3.534 -1.500 -11.351 1.00 0.00 C ATOM 686 OE1 GLU A 46 -3.107 -0.348 -11.121 1.00 0.00 O ATOM 687 OE2 GLU A 46 -4.422 -1.804 -12.177 1.00 0.00 O ATOM 0 H GLU A 46 -1.799 -2.297 -6.443 1.00 0.00 H new ATOM 0 HA GLU A 46 -2.456 -4.369 -8.410 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -4.199 -2.740 -8.819 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.051 -1.417 -8.779 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -1.839 -2.684 -10.734 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.328 -3.596 -10.881 1.00 0.00 H new ATOM 694 N ARG A 47 -0.149 -4.141 -9.169 1.00 0.00 N ATOM 695 CA ARG A 47 1.231 -4.061 -9.616 1.00 0.00 C ATOM 696 C ARG A 47 1.290 -3.665 -11.092 1.00 0.00 C ATOM 697 O ARG A 47 0.267 -3.337 -11.692 1.00 0.00 O ATOM 698 CB ARG A 47 1.950 -5.398 -9.425 1.00 0.00 C ATOM 699 CG ARG A 47 2.737 -5.416 -8.114 1.00 0.00 C ATOM 700 CD ARG A 47 4.230 -5.196 -8.368 1.00 0.00 C ATOM 701 NE ARG A 47 4.895 -6.492 -8.632 1.00 0.00 N ATOM 702 CZ ARG A 47 6.196 -6.624 -8.920 1.00 0.00 C ATOM 703 NH1 ARG A 47 6.982 -5.540 -8.984 1.00 0.00 N ATOM 704 NH2 ARG A 47 6.713 -7.839 -9.146 1.00 0.00 N ATOM 0 H ARG A 47 -0.585 -5.055 -9.293 1.00 0.00 H new ATOM 0 HA ARG A 47 1.731 -3.303 -9.013 1.00 0.00 H new ATOM 0 HB2 ARG A 47 1.222 -6.210 -9.427 1.00 0.00 H new ATOM 0 HB3 ARG A 47 2.626 -5.574 -10.262 1.00 0.00 H new ATOM 0 HG2 ARG A 47 2.359 -4.640 -7.448 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.587 -6.370 -7.609 1.00 0.00 H new ATOM 0 HD2 ARG A 47 4.368 -4.527 -9.218 1.00 0.00 H new ATOM 0 HD3 ARG A 47 4.687 -4.713 -7.504 1.00 0.00 H new ATOM 0 HE ARG A 47 4.326 -7.338 -8.592 1.00 0.00 H new ATOM 0 HH11 ARG A 47 6.589 -4.614 -8.813 1.00 0.00 H new ATOM 0 HH12 ARG A 47 7.973 -5.641 -9.203 1.00 0.00 H new ATOM 0 HH21 ARG A 47 6.116 -8.664 -9.099 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.704 -7.939 -9.365 1.00 0.00 H new ATOM 718 N ALA A 48 2.497 -3.708 -11.636 1.00 0.00 N ATOM 719 CA ALA A 48 2.702 -3.357 -13.031 1.00 0.00 C ATOM 720 C ALA A 48 1.945 -4.348 -13.918 1.00 0.00 C ATOM 721 O ALA A 48 2.386 -5.481 -14.105 1.00 0.00 O ATOM 722 CB ALA A 48 4.201 -3.329 -13.336 1.00 0.00 C ATOM 0 H ALA A 48 3.343 -3.981 -11.136 1.00 0.00 H new ATOM 0 HA ALA A 48 2.309 -2.362 -13.238 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.355 -3.066 -14.383 1.00 0.00 H new ATOM 0 HB2 ALA A 48 4.688 -2.589 -12.701 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.630 -4.312 -13.143 1.00 0.00 H new ATOM 728 N GLY A 49 0.820 -3.884 -14.441 1.00 0.00 N ATOM 729 CA GLY A 49 -0.002 -4.716 -15.304 1.00 0.00 C ATOM 730 C GLY A 49 -0.526 -5.940 -14.550 1.00 0.00 C ATOM 731 O GLY A 49 -1.093 -6.849 -15.153 1.00 0.00 O ATOM 0 H GLY A 49 0.458 -2.943 -14.284 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -0.840 -4.133 -15.685 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.581 -5.038 -16.167 1.00 0.00 H new ATOM 735 N CYS A 50 -0.317 -5.923 -13.241 1.00 0.00 N ATOM 736 CA CYS A 50 -0.760 -7.020 -12.398 1.00 0.00 C ATOM 737 C CYS A 50 -1.851 -6.496 -11.462 1.00 0.00 C ATOM 738 O CYS A 50 -1.998 -5.287 -11.290 1.00 0.00 O ATOM 739 CB CYS A 50 0.403 -7.645 -11.626 1.00 0.00 C ATOM 740 SG CYS A 50 1.028 -9.115 -12.518 1.00 0.00 S ATOM 0 H CYS A 50 0.153 -5.166 -12.744 1.00 0.00 H new ATOM 0 HA CYS A 50 -1.168 -7.818 -13.019 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.204 -6.915 -11.505 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.076 -7.928 -10.626 1.00 0.00 H new ATOM 0 HG CYS A 50 2.017 -9.637 -11.855 1.00 0.00 H new ATOM 746 N CYS A 51 -2.588 -7.431 -10.882 1.00 0.00 N ATOM 747 CA CYS A 51 -3.661 -7.079 -9.968 1.00 0.00 C ATOM 748 C CYS A 51 -3.783 -8.187 -8.920 1.00 0.00 C ATOM 749 O CYS A 51 -4.168 -9.310 -9.241 1.00 0.00 O ATOM 750 CB CYS A 51 -4.980 -6.845 -10.707 1.00 0.00 C ATOM 751 SG CYS A 51 -5.378 -8.294 -11.752 1.00 0.00 S ATOM 0 H CYS A 51 -2.463 -8.433 -11.027 1.00 0.00 H new ATOM 0 HA CYS A 51 -3.426 -6.137 -9.473 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.782 -6.672 -9.990 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.906 -5.950 -11.325 1.00 0.00 H new ATOM 0 HG CYS A 51 -4.973 -9.379 -11.162 1.00 0.00 H new ATOM 757 N GLY A 52 -3.448 -7.832 -7.688 1.00 0.00 N ATOM 758 CA GLY A 52 -3.515 -8.782 -6.591 1.00 0.00 C ATOM 759 C GLY A 52 -3.857 -8.079 -5.277 1.00 0.00 C ATOM 760 O GLY A 52 -4.087 -6.871 -5.256 1.00 0.00 O ATOM 0 H GLY A 52 -3.129 -6.899 -7.426 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.267 -9.541 -6.808 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.560 -9.298 -6.493 1.00 0.00 H new ATOM 764 N TYR A 53 -3.879 -8.865 -4.210 1.00 0.00 N ATOM 765 CA TYR A 53 -4.188 -8.332 -2.894 1.00 0.00 C ATOM 766 C TYR A 53 -2.911 -8.076 -2.092 1.00 0.00 C ATOM 767 O TYR A 53 -1.862 -8.646 -2.389 1.00 0.00 O ATOM 768 CB TYR A 53 -5.013 -9.410 -2.187 1.00 0.00 C ATOM 769 CG TYR A 53 -6.519 -9.143 -2.191 1.00 0.00 C ATOM 770 CD1 TYR A 53 -7.075 -8.305 -1.246 1.00 0.00 C ATOM 771 CD2 TYR A 53 -7.323 -9.741 -3.141 1.00 0.00 C ATOM 772 CE1 TYR A 53 -8.493 -8.055 -1.250 1.00 0.00 C ATOM 773 CE2 TYR A 53 -8.741 -9.491 -3.145 1.00 0.00 C ATOM 774 CZ TYR A 53 -9.256 -8.660 -2.199 1.00 0.00 C ATOM 775 OH TYR A 53 -10.595 -8.423 -2.203 1.00 0.00 O ATOM 0 H TYR A 53 -3.688 -9.867 -4.230 1.00 0.00 H new ATOM 0 HA TYR A 53 -4.721 -7.385 -2.978 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -4.823 -10.371 -2.666 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -4.672 -9.495 -1.155 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -6.446 -7.837 -0.503 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -6.888 -10.396 -3.881 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -8.941 -7.402 -0.516 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -9.381 -9.953 -3.882 1.00 0.00 H new ATOM 0 HH TYR A 53 -11.013 -8.920 -2.937 1.00 0.00 H new ATOM 785 N ILE A 54 -3.042 -7.217 -1.091 1.00 0.00 N ATOM 786 CA ILE A 54 -1.911 -6.878 -0.244 1.00 0.00 C ATOM 787 C ILE A 54 -2.396 -6.686 1.194 1.00 0.00 C ATOM 788 O ILE A 54 -3.539 -6.292 1.420 1.00 0.00 O ATOM 789 CB ILE A 54 -1.163 -5.668 -0.808 1.00 0.00 C ATOM 790 CG1 ILE A 54 -2.140 -4.631 -1.366 1.00 0.00 C ATOM 791 CG2 ILE A 54 -0.128 -6.098 -1.848 1.00 0.00 C ATOM 792 CD1 ILE A 54 -1.429 -3.307 -1.655 1.00 0.00 C ATOM 0 H ILE A 54 -3.914 -6.746 -0.848 1.00 0.00 H new ATOM 0 HA ILE A 54 -1.187 -7.693 -0.230 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.619 -5.192 0.008 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.595 -5.010 -2.281 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.947 -4.466 -0.653 1.00 0.00 H new ATOM 0 HG21 ILE A 54 0.389 -5.219 -2.232 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.595 -6.770 -1.386 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -0.629 -6.612 -2.669 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.146 -2.588 -2.051 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -0.996 -2.918 -0.734 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.638 -3.471 -2.387 1.00 0.00 H new ATOM 804 N PRO A 55 -1.479 -6.981 2.154 1.00 0.00 N ATOM 805 CA PRO A 55 -1.802 -6.845 3.564 1.00 0.00 C ATOM 806 C PRO A 55 -1.819 -5.373 3.984 1.00 0.00 C ATOM 807 O PRO A 55 -1.448 -4.498 3.203 1.00 0.00 O ATOM 808 CB PRO A 55 -0.743 -7.657 4.291 1.00 0.00 C ATOM 809 CG PRO A 55 0.398 -7.834 3.302 1.00 0.00 C ATOM 810 CD PRO A 55 -0.116 -7.450 1.924 1.00 0.00 C ATOM 0 HA PRO A 55 -2.800 -7.212 3.803 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -0.404 -7.142 5.190 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -1.139 -8.622 4.607 1.00 0.00 H new ATOM 0 HG2 PRO A 55 1.246 -7.208 3.581 1.00 0.00 H new ATOM 0 HG3 PRO A 55 0.749 -8.866 3.305 1.00 0.00 H new ATOM 0 HD2 PRO A 55 0.500 -6.671 1.474 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.100 -8.302 1.244 1.00 0.00 H new ATOM 818 N ALA A 56 -2.253 -5.147 5.215 1.00 0.00 N ATOM 819 CA ALA A 56 -2.322 -3.797 5.747 1.00 0.00 C ATOM 820 C ALA A 56 -1.393 -3.682 6.957 1.00 0.00 C ATOM 821 O ALA A 56 -1.819 -3.889 8.093 1.00 0.00 O ATOM 822 CB ALA A 56 -3.774 -3.458 6.092 1.00 0.00 C ATOM 0 H ALA A 56 -2.560 -5.876 5.859 1.00 0.00 H new ATOM 0 HA ALA A 56 -1.986 -3.074 5.004 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.826 -2.445 6.491 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.387 -3.526 5.193 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -4.145 -4.161 6.838 1.00 0.00 H new ATOM 828 N ASN A 57 -0.142 -3.351 6.674 1.00 0.00 N ATOM 829 CA ASN A 57 0.850 -3.206 7.725 1.00 0.00 C ATOM 830 C ASN A 57 2.239 -3.079 7.095 1.00 0.00 C ATOM 831 O ASN A 57 3.087 -2.342 7.596 1.00 0.00 O ATOM 832 CB ASN A 57 0.859 -4.427 8.647 1.00 0.00 C ATOM 833 CG ASN A 57 0.802 -4.005 10.116 1.00 0.00 C ATOM 834 OD1 ASN A 57 0.367 -2.919 10.461 1.00 0.00 O ATOM 835 ND2 ASN A 57 1.266 -4.922 10.960 1.00 0.00 N ATOM 0 H ASN A 57 0.207 -3.179 5.731 1.00 0.00 H new ATOM 0 HA ASN A 57 0.599 -2.318 8.305 1.00 0.00 H new ATOM 0 HB2 ASN A 57 0.008 -5.068 8.416 1.00 0.00 H new ATOM 0 HB3 ASN A 57 1.759 -5.015 8.469 1.00 0.00 H new ATOM 0 HD21 ASN A 57 1.272 -4.736 11.963 1.00 0.00 H new ATOM 0 HD22 ASN A 57 1.616 -5.812 10.605 1.00 0.00 H new ATOM 842 N HIS A 58 2.429 -3.809 6.006 1.00 0.00 N ATOM 843 CA HIS A 58 3.700 -3.787 5.302 1.00 0.00 C ATOM 844 C HIS A 58 3.846 -2.465 4.546 1.00 0.00 C ATOM 845 O HIS A 58 4.960 -2.028 4.262 1.00 0.00 O ATOM 846 CB HIS A 58 3.838 -5.009 4.392 1.00 0.00 C ATOM 847 CG HIS A 58 4.646 -6.135 4.993 1.00 0.00 C ATOM 848 ND1 HIS A 58 6.014 -6.253 4.817 1.00 0.00 N ATOM 849 CD2 HIS A 58 4.265 -7.190 5.769 1.00 0.00 C ATOM 850 CE1 HIS A 58 6.426 -7.334 5.462 1.00 0.00 C ATOM 851 NE2 HIS A 58 5.341 -7.913 6.051 1.00 0.00 N ATOM 0 H HIS A 58 1.724 -4.420 5.594 1.00 0.00 H new ATOM 0 HA HIS A 58 4.518 -3.847 6.020 1.00 0.00 H new ATOM 0 HB2 HIS A 58 2.843 -5.380 4.146 1.00 0.00 H new ATOM 0 HB3 HIS A 58 4.303 -4.701 3.456 1.00 0.00 H new ATOM 0 HD2 HIS A 58 3.258 -7.401 6.098 1.00 0.00 H new ATOM 0 HE1 HIS A 58 7.443 -7.694 5.513 1.00 0.00 H new ATOM 0 HE2 HIS A 58 5.354 -8.762 6.616 1.00 0.00 H new ATOM 859 N VAL A 59 2.704 -1.866 4.242 1.00 0.00 N ATOM 860 CA VAL A 59 2.690 -0.602 3.525 1.00 0.00 C ATOM 861 C VAL A 59 2.148 0.495 4.443 1.00 0.00 C ATOM 862 O VAL A 59 1.339 0.224 5.329 1.00 0.00 O ATOM 863 CB VAL A 59 1.892 -0.746 2.227 1.00 0.00 C ATOM 864 CG1 VAL A 59 2.668 -1.564 1.193 1.00 0.00 C ATOM 865 CG2 VAL A 59 0.518 -1.362 2.495 1.00 0.00 C ATOM 0 H VAL A 59 1.782 -2.232 4.479 1.00 0.00 H new ATOM 0 HA VAL A 59 3.701 -0.314 3.238 1.00 0.00 H new ATOM 0 HB VAL A 59 1.738 0.252 1.816 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.078 -1.651 0.281 1.00 0.00 H new ATOM 0 HG12 VAL A 59 3.612 -1.066 0.969 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.868 -2.559 1.592 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.029 -1.454 1.557 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.642 -2.349 2.940 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.040 -0.723 3.179 1.00 0.00 H new ATOM 875 N GLY A 60 2.614 1.711 4.198 1.00 0.00 N ATOM 876 CA GLY A 60 2.185 2.850 4.992 1.00 0.00 C ATOM 877 C GLY A 60 3.213 3.982 4.926 1.00 0.00 C ATOM 878 O GLY A 60 4.414 3.742 5.037 1.00 0.00 O ATOM 0 H GLY A 60 3.284 1.932 3.461 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.221 3.208 4.630 1.00 0.00 H new ATOM 0 HA3 GLY A 60 2.043 2.543 6.028 1.00 0.00 H new ATOM 882 N LYS A 61 2.703 5.191 4.746 1.00 0.00 N ATOM 883 CA LYS A 61 3.561 6.361 4.664 1.00 0.00 C ATOM 884 C LYS A 61 4.350 6.501 5.967 1.00 0.00 C ATOM 885 O LYS A 61 3.766 6.679 7.035 1.00 0.00 O ATOM 886 CB LYS A 61 2.742 7.602 4.304 1.00 0.00 C ATOM 887 CG LYS A 61 3.379 8.360 3.137 1.00 0.00 C ATOM 888 CD LYS A 61 2.654 8.055 1.825 1.00 0.00 C ATOM 889 CE LYS A 61 1.321 8.802 1.749 1.00 0.00 C ATOM 890 NZ LYS A 61 0.202 7.850 1.573 1.00 0.00 N ATOM 0 H LYS A 61 1.706 5.386 4.655 1.00 0.00 H new ATOM 0 HA LYS A 61 4.289 6.245 3.861 1.00 0.00 H new ATOM 0 HB2 LYS A 61 1.726 7.308 4.040 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.669 8.258 5.171 1.00 0.00 H new ATOM 0 HG2 LYS A 61 3.347 9.432 3.334 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.430 8.083 3.049 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.284 8.341 0.982 1.00 0.00 H new ATOM 0 HD3 LYS A 61 2.479 6.982 1.743 1.00 0.00 H new ATOM 0 HE2 LYS A 61 1.171 9.384 2.658 1.00 0.00 H new ATOM 0 HE3 LYS A 61 1.340 9.508 0.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -0.695 8.374 1.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 0.338 7.313 0.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 0.175 7.193 2.379 1.00 0.00 H new ATOM 904 N HIS A 62 5.666 6.415 5.837 1.00 0.00 N ATOM 905 CA HIS A 62 6.541 6.530 6.991 1.00 0.00 C ATOM 906 C HIS A 62 6.999 7.982 7.145 1.00 0.00 C ATOM 907 O HIS A 62 8.193 8.270 7.083 1.00 0.00 O ATOM 908 CB HIS A 62 7.710 5.548 6.887 1.00 0.00 C ATOM 909 CG HIS A 62 8.180 5.009 8.217 1.00 0.00 C ATOM 910 ND1 HIS A 62 8.360 3.659 8.458 1.00 0.00 N ATOM 911 CD2 HIS A 62 8.506 5.654 9.374 1.00 0.00 C ATOM 912 CE1 HIS A 62 8.775 3.508 9.707 1.00 0.00 C ATOM 913 NE2 HIS A 62 8.864 4.746 10.274 1.00 0.00 N ATOM 0 H HIS A 62 6.147 6.267 4.950 1.00 0.00 H new ATOM 0 HA HIS A 62 5.994 6.260 7.894 1.00 0.00 H new ATOM 0 HB2 HIS A 62 7.414 4.713 6.252 1.00 0.00 H new ATOM 0 HB3 HIS A 62 8.545 6.044 6.392 1.00 0.00 H new ATOM 0 HD2 HIS A 62 8.478 6.722 9.531 1.00 0.00 H new ATOM 0 HE1 HIS A 62 9.003 2.570 10.191 1.00 0.00 H new ATOM 0 HE2 HIS A 62 9.157 4.942 11.231 1.00 0.00 H new ATOM 921 N SER A 63 6.025 8.858 7.344 1.00 0.00 N ATOM 922 CA SER A 63 6.313 10.272 7.508 1.00 0.00 C ATOM 923 C SER A 63 7.323 10.726 6.452 1.00 0.00 C ATOM 924 O SER A 63 8.512 10.855 6.740 1.00 0.00 O ATOM 925 CB SER A 63 6.845 10.567 8.912 1.00 0.00 C ATOM 926 OG SER A 63 6.992 11.966 9.144 1.00 0.00 O ATOM 0 H SER A 63 5.036 8.615 7.395 1.00 0.00 H new ATOM 0 HA SER A 63 5.384 10.827 7.377 1.00 0.00 H new ATOM 0 HB2 SER A 63 6.166 10.146 9.653 1.00 0.00 H new ATOM 0 HB3 SER A 63 7.808 10.074 9.046 1.00 0.00 H new ATOM 0 HG SER A 63 7.332 12.113 10.051 1.00 0.00 H new ATOM 932 N GLY A 64 6.812 10.957 5.252 1.00 0.00 N ATOM 933 CA GLY A 64 7.655 11.394 4.151 1.00 0.00 C ATOM 934 C GLY A 64 8.629 10.291 3.735 1.00 0.00 C ATOM 935 O GLY A 64 9.412 9.809 4.551 1.00 0.00 O ATOM 0 H GLY A 64 5.825 10.850 5.017 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.033 11.674 3.301 1.00 0.00 H new ATOM 0 HA3 GLY A 64 8.212 12.284 4.446 1.00 0.00 H new ATOM 939 N PRO A 65 8.545 9.913 2.431 1.00 0.00 N ATOM 940 CA PRO A 65 9.410 8.875 1.896 1.00 0.00 C ATOM 941 C PRO A 65 10.833 9.399 1.689 1.00 0.00 C ATOM 942 O PRO A 65 11.084 10.595 1.827 1.00 0.00 O ATOM 943 CB PRO A 65 8.745 8.437 0.601 1.00 0.00 C ATOM 944 CG PRO A 65 7.790 9.558 0.224 1.00 0.00 C ATOM 945 CD PRO A 65 7.630 10.462 1.435 1.00 0.00 C ATOM 0 HA PRO A 65 9.523 8.031 2.576 1.00 0.00 H new ATOM 0 HB2 PRO A 65 9.485 8.274 -0.183 1.00 0.00 H new ATOM 0 HB3 PRO A 65 8.210 7.497 0.735 1.00 0.00 H new ATOM 0 HG2 PRO A 65 8.179 10.122 -0.624 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.825 9.152 -0.079 1.00 0.00 H new ATOM 0 HD2 PRO A 65 7.881 11.495 1.194 1.00 0.00 H new ATOM 0 HD3 PRO A 65 6.602 10.460 1.798 1.00 0.00 H new ATOM 953 N SER A 66 11.727 8.478 1.361 1.00 0.00 N ATOM 954 CA SER A 66 13.117 8.832 1.134 1.00 0.00 C ATOM 955 C SER A 66 13.236 9.712 -0.111 1.00 0.00 C ATOM 956 O SER A 66 13.714 10.843 -0.033 1.00 0.00 O ATOM 957 CB SER A 66 13.987 7.582 0.985 1.00 0.00 C ATOM 958 OG SER A 66 14.878 7.417 2.085 1.00 0.00 O ATOM 0 H SER A 66 11.515 7.487 1.247 1.00 0.00 H new ATOM 0 HA SER A 66 13.474 9.389 2.001 1.00 0.00 H new ATOM 0 HB2 SER A 66 13.348 6.703 0.902 1.00 0.00 H new ATOM 0 HB3 SER A 66 14.561 7.648 0.061 1.00 0.00 H new ATOM 0 HG SER A 66 15.414 6.607 1.953 1.00 0.00 H new ATOM 964 N SER A 67 12.794 9.161 -1.232 1.00 0.00 N ATOM 965 CA SER A 67 12.844 9.882 -2.492 1.00 0.00 C ATOM 966 C SER A 67 11.427 10.131 -3.010 1.00 0.00 C ATOM 967 O SER A 67 10.690 9.187 -3.293 1.00 0.00 O ATOM 968 CB SER A 67 13.662 9.115 -3.533 1.00 0.00 C ATOM 969 OG SER A 67 15.036 9.496 -3.519 1.00 0.00 O ATOM 0 H SER A 67 12.399 8.223 -1.294 1.00 0.00 H new ATOM 0 HA SER A 67 13.334 10.840 -2.318 1.00 0.00 H new ATOM 0 HB2 SER A 67 13.580 8.045 -3.342 1.00 0.00 H new ATOM 0 HB3 SER A 67 13.246 9.294 -4.525 1.00 0.00 H new ATOM 0 HG SER A 67 15.525 8.983 -4.196 1.00 0.00 H new ATOM 975 N GLY A 68 11.086 11.407 -3.118 1.00 0.00 N ATOM 976 CA GLY A 68 9.770 11.793 -3.597 1.00 0.00 C ATOM 977 C GLY A 68 9.419 11.054 -4.890 1.00 0.00 C ATOM 978 O GLY A 68 8.418 10.341 -4.950 1.00 0.00 O ATOM 0 H GLY A 68 11.699 12.187 -2.882 1.00 0.00 H new ATOM 0 HA2 GLY A 68 9.023 11.574 -2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 68 9.743 12.869 -3.770 1.00 0.00 H new TER 982 GLY A 68