USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 302 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 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= -0.0783 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0993 X(o=-0.099,f=0.0037) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= 0 K(o=0,f=-2.4!) USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00902) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -103:sc= 0.872 USER MOD Single : A 38 SER OG : rot -44:sc= 1.06 USER MOD Single : A 41 SER OG : rot 54:sc= 0.189 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.494 -13.691 1.049 1.00 0.00 N ATOM 2 CA GLY A 1 -23.075 -13.993 1.062 1.00 0.00 C ATOM 3 C GLY A 1 -22.642 -14.797 -0.146 1.00 0.00 C ATOM 4 O GLY A 1 -22.867 -14.387 -1.285 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.739 -13.140 1.896 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.724 -13.139 0.198 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.038 -14.578 1.043 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.509 -13.062 1.097 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.833 -14.547 1.969 1.00 0.00 H new ATOM 8 N SER A 2 -22.015 -15.943 0.100 1.00 0.00 N ATOM 9 CA SER A 2 -21.543 -16.803 -0.979 1.00 0.00 C ATOM 10 C SER A 2 -20.559 -16.060 -1.876 1.00 0.00 C ATOM 11 O SER A 2 -20.492 -16.303 -3.080 1.00 0.00 O ATOM 12 CB SER A 2 -22.725 -17.310 -1.810 1.00 0.00 C ATOM 13 OG SER A 2 -23.778 -17.761 -0.976 1.00 0.00 O ATOM 0 H SER A 2 -21.822 -16.297 1.037 1.00 0.00 H new ATOM 0 HA SER A 2 -21.029 -17.654 -0.533 1.00 0.00 H new ATOM 0 HB2 SER A 2 -23.087 -16.512 -2.458 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.396 -18.123 -2.458 1.00 0.00 H new ATOM 0 HG SER A 2 -24.521 -18.078 -1.530 1.00 0.00 H new ATOM 19 N SER A 3 -19.794 -15.152 -1.278 1.00 0.00 N ATOM 20 CA SER A 3 -18.813 -14.368 -2.022 1.00 0.00 C ATOM 21 C SER A 3 -17.598 -14.055 -1.155 1.00 0.00 C ATOM 22 O SER A 3 -17.587 -14.335 0.042 1.00 0.00 O ATOM 23 CB SER A 3 -19.445 -13.070 -2.527 1.00 0.00 C ATOM 24 OG SER A 3 -19.385 -12.057 -1.537 1.00 0.00 O ATOM 0 H SER A 3 -19.834 -14.941 -0.281 1.00 0.00 H new ATOM 0 HA SER A 3 -18.483 -14.959 -2.877 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.928 -12.736 -3.426 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.483 -13.251 -2.805 1.00 0.00 H new ATOM 0 HG SER A 3 -19.794 -11.236 -1.883 1.00 0.00 H new ATOM 30 N GLY A 4 -16.575 -13.471 -1.771 1.00 0.00 N ATOM 31 CA GLY A 4 -15.368 -13.127 -1.041 1.00 0.00 C ATOM 32 C GLY A 4 -14.856 -11.743 -1.387 1.00 0.00 C ATOM 33 O GLY A 4 -15.564 -10.948 -2.003 1.00 0.00 O ATOM 0 H GLY A 4 -16.560 -13.230 -2.762 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.567 -13.180 0.029 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.593 -13.862 -1.258 1.00 0.00 H new ATOM 37 N SER A 5 -13.621 -11.454 -0.989 1.00 0.00 N ATOM 38 CA SER A 5 -13.016 -10.154 -1.255 1.00 0.00 C ATOM 39 C SER A 5 -11.499 -10.221 -1.103 1.00 0.00 C ATOM 40 O SER A 5 -10.970 -11.101 -0.425 1.00 0.00 O ATOM 41 CB SER A 5 -13.590 -9.098 -0.309 1.00 0.00 C ATOM 42 OG SER A 5 -12.782 -7.933 -0.296 1.00 0.00 O ATOM 0 H SER A 5 -13.020 -12.103 -0.481 1.00 0.00 H new ATOM 0 HA SER A 5 -13.249 -9.875 -2.283 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.602 -8.839 -0.619 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.660 -9.507 0.699 1.00 0.00 H new ATOM 0 HG SER A 5 -13.171 -7.272 0.315 1.00 0.00 H new ATOM 48 N SER A 6 -10.806 -9.280 -1.738 1.00 0.00 N ATOM 49 CA SER A 6 -9.350 -9.233 -1.677 1.00 0.00 C ATOM 50 C SER A 6 -8.872 -7.867 -1.191 1.00 0.00 C ATOM 51 O SER A 6 -9.098 -6.849 -1.845 1.00 0.00 O ATOM 52 CB SER A 6 -8.750 -9.536 -3.051 1.00 0.00 C ATOM 53 OG SER A 6 -9.292 -10.730 -3.590 1.00 0.00 O ATOM 0 H SER A 6 -11.229 -8.541 -2.300 1.00 0.00 H new ATOM 0 HA SER A 6 -9.016 -9.991 -0.968 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.946 -8.705 -3.729 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.667 -9.630 -2.966 1.00 0.00 H new ATOM 0 HG SER A 6 -8.895 -10.902 -4.469 1.00 0.00 H new ATOM 59 N GLY A 7 -8.208 -7.854 -0.040 1.00 0.00 N ATOM 60 CA GLY A 7 -7.707 -6.610 0.515 1.00 0.00 C ATOM 61 C GLY A 7 -6.212 -6.447 0.319 1.00 0.00 C ATOM 62 O GLY A 7 -5.771 -5.778 -0.617 1.00 0.00 O ATOM 0 H GLY A 7 -8.008 -8.683 0.519 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.225 -5.773 0.047 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.937 -6.572 1.580 1.00 0.00 H new ATOM 66 N LEU A 8 -5.431 -7.059 1.203 1.00 0.00 N ATOM 67 CA LEU A 8 -3.978 -6.977 1.124 1.00 0.00 C ATOM 68 C LEU A 8 -3.331 -8.240 1.682 1.00 0.00 C ATOM 69 O LEU A 8 -3.932 -8.985 2.455 1.00 0.00 O ATOM 70 CB LEU A 8 -3.474 -5.751 1.889 1.00 0.00 C ATOM 71 CG LEU A 8 -3.551 -4.418 1.146 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.275 -3.261 2.094 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.572 -4.398 -0.019 1.00 0.00 C ATOM 0 H LEU A 8 -5.780 -7.617 1.982 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.700 -6.882 0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.047 -5.663 2.812 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.436 -5.926 2.173 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.560 -4.304 0.749 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.334 -2.320 1.547 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.015 -3.262 2.895 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.278 -3.370 2.521 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.641 -3.441 -0.536 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.558 -4.535 0.356 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.815 -5.203 -0.712 1.00 0.00 H new ATOM 85 N PRO A 9 -2.074 -8.488 1.283 1.00 0.00 N ATOM 86 CA PRO A 9 -1.316 -9.660 1.732 1.00 0.00 C ATOM 87 C PRO A 9 -0.936 -9.572 3.207 1.00 0.00 C ATOM 88 O PRO A 9 -1.064 -8.528 3.845 1.00 0.00 O ATOM 89 CB PRO A 9 -0.064 -9.632 0.854 1.00 0.00 C ATOM 90 CG PRO A 9 0.096 -8.201 0.470 1.00 0.00 C ATOM 91 CD PRO A 9 -1.296 -7.642 0.362 1.00 0.00 C ATOM 0 HA PRO A 9 -1.894 -10.579 1.641 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.808 -9.996 1.396 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.182 -10.267 -0.024 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.677 -7.659 1.217 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.628 -8.108 -0.477 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.331 -6.592 0.653 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.676 -7.703 -0.658 1.00 0.00 H new ATOM 99 N PRO A 10 -0.456 -10.696 3.762 1.00 0.00 N ATOM 100 CA PRO A 10 -0.046 -10.771 5.167 1.00 0.00 C ATOM 101 C PRO A 10 1.225 -9.974 5.444 1.00 0.00 C ATOM 102 O PRO A 10 2.302 -10.316 4.956 1.00 0.00 O ATOM 103 CB PRO A 10 0.202 -12.265 5.384 1.00 0.00 C ATOM 104 CG PRO A 10 0.529 -12.795 4.031 1.00 0.00 C ATOM 105 CD PRO A 10 -0.277 -11.978 3.060 1.00 0.00 C ATOM 0 HA PRO A 10 -0.797 -10.348 5.834 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.021 -12.433 6.083 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.678 -12.756 5.800 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.596 -12.706 3.824 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.277 -13.853 3.955 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.246 -11.848 2.113 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.233 -12.450 2.834 1.00 0.00 H new ATOM 113 N GLY A 11 1.092 -8.910 6.229 1.00 0.00 N ATOM 114 CA GLY A 11 2.238 -8.082 6.557 1.00 0.00 C ATOM 115 C GLY A 11 2.116 -6.676 6.000 1.00 0.00 C ATOM 116 O GLY A 11 2.933 -5.808 6.306 1.00 0.00 O ATOM 0 H GLY A 11 0.211 -8.606 6.644 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.348 -8.032 7.640 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.143 -8.547 6.166 1.00 0.00 H new ATOM 120 N TRP A 12 1.095 -6.453 5.182 1.00 0.00 N ATOM 121 CA TRP A 12 0.869 -5.143 4.579 1.00 0.00 C ATOM 122 C TRP A 12 -0.376 -4.484 5.162 1.00 0.00 C ATOM 123 O TRP A 12 -1.376 -5.150 5.425 1.00 0.00 O ATOM 124 CB TRP A 12 0.730 -5.274 3.062 1.00 0.00 C ATOM 125 CG TRP A 12 2.037 -5.173 2.335 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.778 -6.206 1.834 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.758 -3.974 2.030 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.916 -5.721 1.236 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.927 -4.354 1.343 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.529 -2.617 2.271 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.862 -3.426 0.895 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.460 -1.697 1.826 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.614 -2.104 1.143 1.00 0.00 C ATOM 0 H TRP A 12 0.410 -7.162 4.920 1.00 0.00 H new ATOM 0 HA TRP A 12 1.730 -4.513 4.804 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.265 -6.232 2.828 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.059 -4.497 2.697 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.509 -7.250 1.899 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.636 -6.286 0.786 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.642 -2.293 2.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.752 -3.739 0.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.295 -0.645 2.008 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.321 -1.360 0.806 1.00 0.00 H new ATOM 144 N GLU A 13 -0.308 -3.171 5.360 1.00 0.00 N ATOM 145 CA GLU A 13 -1.431 -2.423 5.913 1.00 0.00 C ATOM 146 C GLU A 13 -2.079 -1.549 4.842 1.00 0.00 C ATOM 147 O GLU A 13 -1.623 -1.506 3.701 1.00 0.00 O ATOM 148 CB GLU A 13 -0.967 -1.556 7.084 1.00 0.00 C ATOM 149 CG GLU A 13 -1.939 -1.540 8.253 1.00 0.00 C ATOM 150 CD GLU A 13 -1.635 -2.617 9.277 1.00 0.00 C ATOM 151 OE1 GLU A 13 -1.445 -3.782 8.872 1.00 0.00 O ATOM 152 OE2 GLU A 13 -1.590 -2.294 10.481 1.00 0.00 O ATOM 0 H GLU A 13 0.512 -2.604 5.146 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.171 -3.138 6.272 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.001 -1.918 7.432 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.818 -0.535 6.732 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.905 -0.564 8.736 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.954 -1.675 7.879 1.00 0.00 H new ATOM 159 N GLN A 14 -3.147 -0.854 5.223 1.00 0.00 N ATOM 160 CA GLN A 14 -3.859 0.018 4.297 1.00 0.00 C ATOM 161 C GLN A 14 -4.259 1.324 4.977 1.00 0.00 C ATOM 162 O GLN A 14 -4.996 1.322 5.964 1.00 0.00 O ATOM 163 CB GLN A 14 -5.103 -0.688 3.752 1.00 0.00 C ATOM 164 CG GLN A 14 -5.611 -0.101 2.445 1.00 0.00 C ATOM 165 CD GLN A 14 -7.041 -0.506 2.141 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.535 -1.513 2.649 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.714 0.281 1.309 1.00 0.00 N ATOM 0 H GLN A 14 -3.537 -0.878 6.165 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.189 0.250 3.469 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.876 -1.744 3.603 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.897 -0.635 4.497 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.547 0.986 2.490 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.964 -0.425 1.630 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.265 1.106 0.911 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.680 0.061 1.068 1.00 0.00 H new ATOM 176 N ARG A 15 -3.769 2.437 4.443 1.00 0.00 N ATOM 177 CA ARG A 15 -4.074 3.750 4.999 1.00 0.00 C ATOM 178 C ARG A 15 -4.186 4.797 3.892 1.00 0.00 C ATOM 179 O ARG A 15 -3.897 4.518 2.730 1.00 0.00 O ATOM 180 CB ARG A 15 -2.994 4.167 6.000 1.00 0.00 C ATOM 181 CG ARG A 15 -2.678 3.098 7.033 1.00 0.00 C ATOM 182 CD ARG A 15 -1.692 3.604 8.076 1.00 0.00 C ATOM 183 NE ARG A 15 -1.190 2.527 8.923 1.00 0.00 N ATOM 184 CZ ARG A 15 -1.860 2.034 9.958 1.00 0.00 C ATOM 185 NH1 ARG A 15 -3.053 2.518 10.271 1.00 0.00 N ATOM 186 NH2 ARG A 15 -1.336 1.052 10.684 1.00 0.00 N ATOM 0 H ARG A 15 -3.159 2.456 3.626 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.033 3.685 5.514 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.083 4.416 5.456 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.316 5.073 6.513 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.598 2.782 7.524 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.265 2.221 6.535 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.855 4.092 7.577 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.176 4.358 8.697 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.275 2.131 8.708 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.459 3.271 9.716 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.565 2.137 11.067 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.418 0.676 10.446 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.852 0.674 11.479 1.00 0.00 H new ATOM 200 N VAL A 16 -4.611 6.000 4.265 1.00 0.00 N ATOM 201 CA VAL A 16 -4.762 7.088 3.307 1.00 0.00 C ATOM 202 C VAL A 16 -4.287 8.411 3.897 1.00 0.00 C ATOM 203 O VAL A 16 -4.697 8.797 4.992 1.00 0.00 O ATOM 204 CB VAL A 16 -6.227 7.236 2.853 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.356 8.340 1.816 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.752 5.917 2.310 1.00 0.00 C ATOM 0 H VAL A 16 -4.857 6.245 5.224 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.145 6.838 2.444 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.831 7.512 3.717 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.398 8.430 1.508 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.023 9.284 2.246 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.740 8.099 0.949 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.788 6.040 1.994 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.147 5.608 1.458 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.698 5.156 3.088 1.00 0.00 H new ATOM 216 N ASP A 17 -3.422 9.102 3.165 1.00 0.00 N ATOM 217 CA ASP A 17 -2.891 10.383 3.615 1.00 0.00 C ATOM 218 C ASP A 17 -3.991 11.440 3.663 1.00 0.00 C ATOM 219 O ASP A 17 -5.159 11.145 3.410 1.00 0.00 O ATOM 220 CB ASP A 17 -1.764 10.846 2.688 1.00 0.00 C ATOM 221 CG ASP A 17 -2.240 11.085 1.270 1.00 0.00 C ATOM 222 OD1 ASP A 17 -3.434 10.840 0.996 1.00 0.00 O ATOM 223 OD2 ASP A 17 -1.420 11.517 0.434 1.00 0.00 O ATOM 0 H ASP A 17 -3.073 8.797 2.257 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.493 10.250 4.621 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.329 11.765 3.081 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.973 10.096 2.681 1.00 0.00 H new ATOM 228 N GLN A 18 -3.609 12.670 3.991 1.00 0.00 N ATOM 229 CA GLN A 18 -4.564 13.769 4.075 1.00 0.00 C ATOM 230 C GLN A 18 -4.853 14.345 2.693 1.00 0.00 C ATOM 231 O GLN A 18 -5.636 15.286 2.552 1.00 0.00 O ATOM 232 CB GLN A 18 -4.031 14.865 4.998 1.00 0.00 C ATOM 233 CG GLN A 18 -2.756 15.520 4.492 1.00 0.00 C ATOM 234 CD GLN A 18 -2.311 16.680 5.361 1.00 0.00 C ATOM 235 OE1 GLN A 18 -2.887 17.767 5.309 1.00 0.00 O ATOM 236 NE2 GLN A 18 -1.280 16.455 6.166 1.00 0.00 N ATOM 0 H GLN A 18 -2.646 12.931 4.203 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.495 13.379 4.487 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.798 15.630 5.121 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.844 14.439 5.984 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.961 14.775 4.452 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.913 15.874 3.473 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.832 15.539 6.177 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.936 17.198 6.774 1.00 0.00 H new ATOM 245 N HIS A 19 -4.214 13.778 1.675 1.00 0.00 N ATOM 246 CA HIS A 19 -4.402 14.237 0.303 1.00 0.00 C ATOM 247 C HIS A 19 -5.500 13.436 -0.391 1.00 0.00 C ATOM 248 O HIS A 19 -6.212 13.957 -1.251 1.00 0.00 O ATOM 249 CB HIS A 19 -3.095 14.117 -0.481 1.00 0.00 C ATOM 250 CG HIS A 19 -1.957 14.875 0.132 1.00 0.00 C ATOM 251 ND1 HIS A 19 -2.049 16.198 0.506 1.00 0.00 N ATOM 252 CD2 HIS A 19 -0.697 14.485 0.438 1.00 0.00 C ATOM 253 CE1 HIS A 19 -0.895 16.592 1.014 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.058 15.572 0.983 1.00 0.00 N ATOM 0 H HIS A 19 -3.562 13.000 1.774 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.703 15.284 0.334 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.821 13.065 -0.556 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.256 14.478 -1.497 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.274 13.504 0.283 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.674 17.580 1.390 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.908 15.588 1.311 1.00 0.00 H new ATOM 262 N GLY A 20 -5.632 12.169 -0.012 1.00 0.00 N ATOM 263 CA GLY A 20 -6.645 11.318 -0.609 1.00 0.00 C ATOM 264 C GLY A 20 -6.047 10.186 -1.418 1.00 0.00 C ATOM 265 O GLY A 20 -6.743 9.534 -2.197 1.00 0.00 O ATOM 0 H GLY A 20 -5.056 11.716 0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.277 10.904 0.177 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.288 11.920 -1.252 1.00 0.00 H new ATOM 269 N ARG A 21 -4.752 9.948 -1.234 1.00 0.00 N ATOM 270 CA ARG A 21 -4.060 8.887 -1.957 1.00 0.00 C ATOM 271 C ARG A 21 -3.843 7.672 -1.059 1.00 0.00 C ATOM 272 O ARG A 21 -3.149 7.751 -0.045 1.00 0.00 O ATOM 273 CB ARG A 21 -2.716 9.393 -2.483 1.00 0.00 C ATOM 274 CG ARG A 21 -2.843 10.359 -3.649 1.00 0.00 C ATOM 275 CD ARG A 21 -1.671 10.230 -4.609 1.00 0.00 C ATOM 276 NE ARG A 21 -1.940 9.264 -5.673 1.00 0.00 N ATOM 277 CZ ARG A 21 -1.271 9.231 -6.821 1.00 0.00 C ATOM 278 NH1 ARG A 21 -0.301 10.104 -7.052 1.00 0.00 N ATOM 279 NH2 ARG A 21 -1.573 8.323 -7.739 1.00 0.00 N ATOM 0 H ARG A 21 -4.161 10.475 -0.591 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.683 8.588 -2.800 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.180 9.885 -1.671 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.112 8.540 -2.793 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.774 10.167 -4.182 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.896 11.381 -3.273 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.454 11.203 -5.049 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.782 9.924 -4.057 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.681 8.579 -5.526 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.066 10.804 -6.348 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.211 10.076 -7.934 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.319 7.650 -7.564 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.059 8.298 -8.620 1.00 0.00 H new ATOM 293 N VAL A 22 -4.440 6.547 -1.440 1.00 0.00 N ATOM 294 CA VAL A 22 -4.311 5.315 -0.670 1.00 0.00 C ATOM 295 C VAL A 22 -2.888 4.773 -0.736 1.00 0.00 C ATOM 296 O VAL A 22 -2.255 4.789 -1.791 1.00 0.00 O ATOM 297 CB VAL A 22 -5.285 4.234 -1.176 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.048 2.919 -0.447 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.725 4.694 -1.008 1.00 0.00 C ATOM 0 H VAL A 22 -5.017 6.463 -2.277 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.556 5.559 0.364 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.101 4.072 -2.238 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.745 2.167 -0.817 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.026 2.584 -0.623 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.204 3.063 0.622 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.399 3.918 -1.371 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.925 4.885 0.046 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.884 5.609 -1.579 1.00 0.00 H new ATOM 309 N TYR A 23 -2.391 4.291 0.398 1.00 0.00 N ATOM 310 CA TYR A 23 -1.042 3.745 0.471 1.00 0.00 C ATOM 311 C TYR A 23 -0.957 2.640 1.520 1.00 0.00 C ATOM 312 O TYR A 23 -1.561 2.735 2.588 1.00 0.00 O ATOM 313 CB TYR A 23 -0.038 4.852 0.798 1.00 0.00 C ATOM 314 CG TYR A 23 -0.119 5.340 2.227 1.00 0.00 C ATOM 315 CD1 TYR A 23 -0.978 6.371 2.581 1.00 0.00 C ATOM 316 CD2 TYR A 23 0.666 4.770 3.221 1.00 0.00 C ATOM 317 CE1 TYR A 23 -1.055 6.822 3.886 1.00 0.00 C ATOM 318 CE2 TYR A 23 0.595 5.211 4.528 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.267 6.238 4.856 1.00 0.00 C ATOM 320 OH TYR A 23 -0.340 6.682 6.156 1.00 0.00 O ATOM 0 H TYR A 23 -2.903 4.268 1.280 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.798 3.317 -0.501 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.970 4.485 0.605 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.206 5.693 0.126 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.597 6.829 1.824 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.344 3.968 2.968 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.728 7.626 4.144 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.211 4.755 5.289 1.00 0.00 H new ATOM 0 HH TYR A 23 0.278 6.165 6.713 1.00 0.00 H new ATOM 330 N TYR A 24 -0.203 1.593 1.206 1.00 0.00 N ATOM 331 CA TYR A 24 -0.039 0.468 2.118 1.00 0.00 C ATOM 332 C TYR A 24 1.212 0.639 2.975 1.00 0.00 C ATOM 333 O TYR A 24 2.175 1.289 2.567 1.00 0.00 O ATOM 334 CB TYR A 24 0.041 -0.843 1.336 1.00 0.00 C ATOM 335 CG TYR A 24 -1.027 -0.982 0.275 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.310 -0.490 0.484 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.754 -1.605 -0.937 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.289 -0.614 -0.483 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.727 -1.732 -1.910 1.00 0.00 C ATOM 340 CZ TYR A 24 -2.992 -1.236 -1.679 1.00 0.00 C ATOM 341 OH TYR A 24 -3.965 -1.362 -2.644 1.00 0.00 O ATOM 0 H TYR A 24 0.305 1.500 0.326 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.907 0.438 2.776 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.021 -0.916 0.865 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.040 -1.677 2.033 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.546 -0.002 1.418 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.235 -1.997 -1.122 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.281 -0.226 -0.304 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.497 -2.218 -2.847 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.593 -1.822 -3.425 1.00 0.00 H new ATOM 351 N VAL A 25 1.189 0.050 4.167 1.00 0.00 N ATOM 352 CA VAL A 25 2.321 0.135 5.082 1.00 0.00 C ATOM 353 C VAL A 25 2.792 -1.252 5.504 1.00 0.00 C ATOM 354 O VAL A 25 2.054 -2.003 6.141 1.00 0.00 O ATOM 355 CB VAL A 25 1.966 0.948 6.341 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.211 1.222 7.170 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.274 2.248 5.957 1.00 0.00 C ATOM 0 H VAL A 25 0.400 -0.490 4.521 1.00 0.00 H new ATOM 0 HA VAL A 25 3.123 0.641 4.545 1.00 0.00 H new ATOM 0 HB VAL A 25 1.277 0.361 6.949 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.939 1.797 8.055 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.660 0.277 7.475 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.927 1.788 6.575 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.030 2.810 6.858 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.937 2.841 5.328 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.358 2.025 5.410 1.00 0.00 H new ATOM 367 N ASP A 26 4.027 -1.587 5.145 1.00 0.00 N ATOM 368 CA ASP A 26 4.598 -2.885 5.486 1.00 0.00 C ATOM 369 C ASP A 26 5.232 -2.850 6.874 1.00 0.00 C ATOM 370 O ASP A 26 5.999 -1.941 7.195 1.00 0.00 O ATOM 371 CB ASP A 26 5.640 -3.298 4.445 1.00 0.00 C ATOM 372 CG ASP A 26 5.712 -4.799 4.262 1.00 0.00 C ATOM 373 OD1 ASP A 26 5.246 -5.530 5.162 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.234 -5.247 3.219 1.00 0.00 O ATOM 0 H ASP A 26 4.652 -0.977 4.618 1.00 0.00 H new ATOM 0 HA ASP A 26 3.793 -3.619 5.492 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.401 -2.830 3.490 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.619 -2.924 4.747 1.00 0.00 H new ATOM 379 N HIS A 27 4.907 -3.847 7.692 1.00 0.00 N ATOM 380 CA HIS A 27 5.444 -3.930 9.044 1.00 0.00 C ATOM 381 C HIS A 27 6.696 -4.801 9.079 1.00 0.00 C ATOM 382 O HIS A 27 7.502 -4.711 10.005 1.00 0.00 O ATOM 383 CB HIS A 27 4.392 -4.492 10.000 1.00 0.00 C ATOM 384 CG HIS A 27 3.285 -3.530 10.305 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.480 -2.351 10.991 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.964 -3.578 10.010 1.00 0.00 C ATOM 387 CE1 HIS A 27 2.327 -1.716 11.107 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.393 -2.440 10.519 1.00 0.00 N ATOM 0 H HIS A 27 4.275 -4.607 7.441 1.00 0.00 H new ATOM 0 HA HIS A 27 5.714 -2.923 9.363 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.967 -5.397 9.567 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.878 -4.782 10.932 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.374 -2.020 11.353 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.455 -4.366 9.474 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.175 -0.767 11.599 1.00 0.00 H new ATOM 396 N VAL A 28 6.853 -5.645 8.064 1.00 0.00 N ATOM 397 CA VAL A 28 8.007 -6.532 7.978 1.00 0.00 C ATOM 398 C VAL A 28 9.121 -5.906 7.145 1.00 0.00 C ATOM 399 O VAL A 28 10.284 -6.288 7.263 1.00 0.00 O ATOM 400 CB VAL A 28 7.625 -7.892 7.364 1.00 0.00 C ATOM 401 CG1 VAL A 28 6.703 -8.660 8.299 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.974 -7.697 6.002 1.00 0.00 C ATOM 0 H VAL A 28 6.195 -5.733 7.290 1.00 0.00 H new ATOM 0 HA VAL A 28 8.363 -6.688 8.996 1.00 0.00 H new ATOM 0 HB VAL A 28 8.534 -8.478 7.227 1.00 0.00 H new ATOM 0 HG11 VAL A 28 6.444 -9.618 7.848 1.00 0.00 H new ATOM 0 HG12 VAL A 28 7.209 -8.831 9.249 1.00 0.00 H new ATOM 0 HG13 VAL A 28 5.795 -8.082 8.470 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.710 -8.668 5.582 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.074 -7.093 6.112 1.00 0.00 H new ATOM 0 HG23 VAL A 28 7.671 -7.191 5.335 1.00 0.00 H new ATOM 412 N GLU A 29 8.755 -4.943 6.306 1.00 0.00 N ATOM 413 CA GLU A 29 9.724 -4.265 5.455 1.00 0.00 C ATOM 414 C GLU A 29 9.865 -2.798 5.851 1.00 0.00 C ATOM 415 O GLU A 29 10.898 -2.173 5.608 1.00 0.00 O ATOM 416 CB GLU A 29 9.307 -4.368 3.986 1.00 0.00 C ATOM 417 CG GLU A 29 9.772 -5.647 3.309 1.00 0.00 C ATOM 418 CD GLU A 29 9.065 -6.879 3.841 1.00 0.00 C ATOM 419 OE1 GLU A 29 7.974 -7.204 3.326 1.00 0.00 O ATOM 420 OE2 GLU A 29 9.600 -7.516 4.770 1.00 0.00 O ATOM 0 H GLU A 29 7.795 -4.615 6.198 1.00 0.00 H new ATOM 0 HA GLU A 29 10.689 -4.754 5.588 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.221 -4.306 3.920 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.708 -3.513 3.442 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.600 -5.569 2.236 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.847 -5.759 3.452 1.00 0.00 H new ATOM 427 N LYS A 30 8.819 -2.255 6.465 1.00 0.00 N ATOM 428 CA LYS A 30 8.825 -0.862 6.899 1.00 0.00 C ATOM 429 C LYS A 30 8.934 0.079 5.703 1.00 0.00 C ATOM 430 O LYS A 30 9.836 0.916 5.640 1.00 0.00 O ATOM 431 CB LYS A 30 9.984 -0.611 7.866 1.00 0.00 C ATOM 432 CG LYS A 30 9.713 0.499 8.867 1.00 0.00 C ATOM 433 CD LYS A 30 8.982 -0.022 10.091 1.00 0.00 C ATOM 434 CE LYS A 30 9.920 -0.770 11.026 1.00 0.00 C ATOM 435 NZ LYS A 30 10.768 0.160 11.822 1.00 0.00 N ATOM 0 H LYS A 30 7.956 -2.758 6.673 1.00 0.00 H new ATOM 0 HA LYS A 30 7.884 -0.664 7.412 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.200 -1.532 8.407 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.877 -0.361 7.293 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.656 0.954 9.171 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.120 1.281 8.393 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.524 0.811 10.624 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.174 -0.684 9.779 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.337 -1.397 11.700 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.558 -1.435 10.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.344 -0.385 12.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.392 0.693 11.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.160 0.823 12.345 1.00 0.00 H new ATOM 449 N ARG A 31 8.010 -0.061 4.758 1.00 0.00 N ATOM 450 CA ARG A 31 8.002 0.777 3.566 1.00 0.00 C ATOM 451 C ARG A 31 6.594 1.284 3.267 1.00 0.00 C ATOM 452 O ARG A 31 5.604 0.628 3.593 1.00 0.00 O ATOM 453 CB ARG A 31 8.541 -0.002 2.366 1.00 0.00 C ATOM 454 CG ARG A 31 7.960 -1.400 2.237 1.00 0.00 C ATOM 455 CD ARG A 31 8.334 -2.039 0.909 1.00 0.00 C ATOM 456 NE ARG A 31 7.777 -1.309 -0.226 1.00 0.00 N ATOM 457 CZ ARG A 31 7.717 -1.801 -1.459 1.00 0.00 C ATOM 458 NH1 ARG A 31 8.177 -3.019 -1.714 1.00 0.00 N ATOM 459 NH2 ARG A 31 7.196 -1.076 -2.441 1.00 0.00 N ATOM 0 H ARG A 31 7.257 -0.748 4.795 1.00 0.00 H new ATOM 0 HA ARG A 31 8.647 1.636 3.752 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.327 0.557 1.455 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.625 -0.075 2.448 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.321 -2.022 3.056 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.875 -1.354 2.327 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.420 -2.077 0.818 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.976 -3.068 0.889 1.00 0.00 H new ATOM 0 HE ARG A 31 7.414 -0.370 -0.064 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.578 -3.580 -0.963 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.130 -3.394 -2.661 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.841 -0.139 -2.250 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.151 -1.456 -3.387 1.00 0.00 H new ATOM 473 N THR A 32 6.512 2.456 2.645 1.00 0.00 N ATOM 474 CA THR A 32 5.228 3.051 2.302 1.00 0.00 C ATOM 475 C THR A 32 5.091 3.237 0.795 1.00 0.00 C ATOM 476 O THR A 32 5.987 3.769 0.139 1.00 0.00 O ATOM 477 CB THR A 32 5.038 4.414 2.995 1.00 0.00 C ATOM 478 OG1 THR A 32 6.288 5.110 3.057 1.00 0.00 O ATOM 479 CG2 THR A 32 4.481 4.235 4.399 1.00 0.00 C ATOM 0 H THR A 32 7.321 3.012 2.369 1.00 0.00 H new ATOM 0 HA THR A 32 4.458 2.363 2.651 1.00 0.00 H new ATOM 0 HB THR A 32 4.326 4.997 2.411 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.159 5.976 3.497 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.356 5.211 4.868 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.516 3.731 4.346 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.172 3.634 4.991 1.00 0.00 H new ATOM 487 N THR A 33 3.961 2.796 0.250 1.00 0.00 N ATOM 488 CA THR A 33 3.707 2.912 -1.181 1.00 0.00 C ATOM 489 C THR A 33 2.232 3.173 -1.459 1.00 0.00 C ATOM 490 O THR A 33 1.357 2.565 -0.838 1.00 0.00 O ATOM 491 CB THR A 33 4.143 1.642 -1.935 1.00 0.00 C ATOM 492 OG1 THR A 33 3.724 1.715 -3.301 1.00 0.00 O ATOM 493 CG2 THR A 33 3.556 0.398 -1.284 1.00 0.00 C ATOM 0 H THR A 33 3.208 2.355 0.778 1.00 0.00 H new ATOM 0 HA THR A 33 4.296 3.757 -1.538 1.00 0.00 H new ATOM 0 HB THR A 33 5.230 1.576 -1.893 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.931 1.154 -3.430 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.878 -0.487 -1.834 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.902 0.330 -0.252 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.468 0.459 -1.299 1.00 0.00 H new ATOM 501 N TRP A 34 1.960 4.077 -2.393 1.00 0.00 N ATOM 502 CA TRP A 34 0.588 4.416 -2.752 1.00 0.00 C ATOM 503 C TRP A 34 -0.062 3.288 -3.545 1.00 0.00 C ATOM 504 O TRP A 34 -1.284 3.130 -3.531 1.00 0.00 O ATOM 505 CB TRP A 34 0.556 5.712 -3.564 1.00 0.00 C ATOM 506 CG TRP A 34 1.378 6.810 -2.961 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.663 7.144 -3.283 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.970 7.718 -1.932 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.080 8.205 -2.514 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.060 8.576 -1.679 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.207 7.892 -1.201 1.00 0.00 C ATOM 512 CZ2 TRP A 34 2.002 9.589 -0.725 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.262 8.897 -0.254 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.836 9.736 -0.024 1.00 0.00 C ATOM 0 H TRP A 34 2.671 4.588 -2.915 1.00 0.00 H new ATOM 0 HA TRP A 34 0.023 4.559 -1.831 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.917 5.510 -4.573 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.476 6.049 -3.656 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.263 6.648 -4.031 1.00 0.00 H new ATOM 0 HE1 TRP A 34 4.000 8.644 -2.558 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.060 7.252 -1.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.848 10.236 -0.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.167 9.038 0.318 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.761 10.514 0.721 1.00 0.00 H new ATOM 525 N ASP A 35 0.761 2.506 -4.236 1.00 0.00 N ATOM 526 CA ASP A 35 0.266 1.391 -5.035 1.00 0.00 C ATOM 527 C ASP A 35 0.711 0.058 -4.442 1.00 0.00 C ATOM 528 O ASP A 35 1.419 0.020 -3.435 1.00 0.00 O ATOM 529 CB ASP A 35 0.755 1.513 -6.479 1.00 0.00 C ATOM 530 CG ASP A 35 -0.219 0.913 -7.473 1.00 0.00 C ATOM 531 OD1 ASP A 35 -1.203 0.282 -7.033 1.00 0.00 O ATOM 532 OD2 ASP A 35 0.002 1.075 -8.691 1.00 0.00 O ATOM 0 H ASP A 35 1.774 2.624 -4.259 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.823 1.425 -5.026 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.912 2.565 -6.719 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.720 1.016 -6.576 1.00 0.00 H new ATOM 537 N ARG A 36 0.294 -1.034 -5.076 1.00 0.00 N ATOM 538 CA ARG A 36 0.651 -2.369 -4.610 1.00 0.00 C ATOM 539 C ARG A 36 2.156 -2.596 -4.711 1.00 0.00 C ATOM 540 O ARG A 36 2.847 -1.989 -5.529 1.00 0.00 O ATOM 541 CB ARG A 36 -0.092 -3.430 -5.424 1.00 0.00 C ATOM 542 CG ARG A 36 -1.564 -3.116 -5.635 1.00 0.00 C ATOM 543 CD ARG A 36 -2.362 -4.372 -5.953 1.00 0.00 C ATOM 544 NE ARG A 36 -2.074 -4.879 -7.292 1.00 0.00 N ATOM 545 CZ ARG A 36 -2.568 -4.343 -8.403 1.00 0.00 C ATOM 546 NH1 ARG A 36 -3.368 -3.289 -8.336 1.00 0.00 N ATOM 547 NH2 ARG A 36 -2.259 -4.861 -9.585 1.00 0.00 N ATOM 0 H ARG A 36 -0.290 -1.020 -5.912 1.00 0.00 H new ATOM 0 HA ARG A 36 0.359 -2.452 -3.563 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.391 -3.535 -6.395 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.003 -4.392 -4.918 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.968 -2.644 -4.740 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.671 -2.400 -6.449 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.134 -5.143 -5.217 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.427 -4.156 -5.868 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.460 -5.689 -7.379 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.606 -2.887 -7.430 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.745 -2.880 -9.191 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.642 -5.671 -9.641 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.639 -4.449 -10.437 1.00 0.00 H new ATOM 561 N PRO A 37 2.677 -3.492 -3.859 1.00 0.00 N ATOM 562 CA PRO A 37 4.105 -3.821 -3.832 1.00 0.00 C ATOM 563 C PRO A 37 4.545 -4.597 -5.070 1.00 0.00 C ATOM 564 O PRO A 37 5.737 -4.701 -5.356 1.00 0.00 O ATOM 565 CB PRO A 37 4.246 -4.689 -2.580 1.00 0.00 C ATOM 566 CG PRO A 37 2.895 -5.286 -2.377 1.00 0.00 C ATOM 567 CD PRO A 37 1.912 -4.252 -2.856 1.00 0.00 C ATOM 0 HA PRO A 37 4.728 -2.927 -3.820 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.003 -5.461 -2.717 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.549 -4.094 -1.718 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.790 -6.215 -2.938 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.728 -5.527 -1.327 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.025 -4.712 -3.291 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.572 -3.613 -2.041 1.00 0.00 H new ATOM 575 N SER A 38 3.575 -5.136 -5.800 1.00 0.00 N ATOM 576 CA SER A 38 3.862 -5.906 -7.005 1.00 0.00 C ATOM 577 C SER A 38 4.855 -7.025 -6.711 1.00 0.00 C ATOM 578 O SER A 38 5.660 -7.397 -7.564 1.00 0.00 O ATOM 579 CB SER A 38 4.419 -4.990 -8.098 1.00 0.00 C ATOM 580 OG SER A 38 5.818 -4.815 -7.954 1.00 0.00 O ATOM 0 H SER A 38 2.583 -5.054 -5.578 1.00 0.00 H new ATOM 0 HA SER A 38 2.930 -6.353 -7.352 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.202 -5.415 -9.078 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.922 -4.021 -8.053 1.00 0.00 H new ATOM 0 HG SER A 38 6.033 -4.662 -7.010 1.00 0.00 H new ATOM 586 N GLY A 39 4.792 -7.560 -5.495 1.00 0.00 N ATOM 587 CA GLY A 39 5.690 -8.632 -5.108 1.00 0.00 C ATOM 588 C GLY A 39 4.955 -9.820 -4.519 1.00 0.00 C ATOM 589 O GLY A 39 3.739 -9.791 -4.324 1.00 0.00 O ATOM 0 H GLY A 39 4.135 -7.270 -4.771 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.260 -8.957 -5.979 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.408 -8.255 -4.379 1.00 0.00 H new ATOM 593 N PRO A 40 5.700 -10.896 -4.225 1.00 0.00 N ATOM 594 CA PRO A 40 5.132 -12.120 -3.652 1.00 0.00 C ATOM 595 C PRO A 40 4.672 -11.924 -2.212 1.00 0.00 C ATOM 596 O PRO A 40 4.815 -10.842 -1.644 1.00 0.00 O ATOM 597 CB PRO A 40 6.296 -13.111 -3.712 1.00 0.00 C ATOM 598 CG PRO A 40 7.520 -12.263 -3.699 1.00 0.00 C ATOM 599 CD PRO A 40 7.155 -11.000 -4.431 1.00 0.00 C ATOM 0 HA PRO A 40 4.245 -12.451 -4.191 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.279 -13.793 -2.862 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.248 -13.723 -4.613 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.834 -12.046 -2.678 1.00 0.00 H new ATOM 0 HG3 PRO A 40 8.352 -12.771 -4.187 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.681 -10.135 -4.027 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.408 -11.061 -5.489 1.00 0.00 H new ATOM 607 N SER A 41 4.116 -12.981 -1.626 1.00 0.00 N ATOM 608 CA SER A 41 3.630 -12.924 -0.251 1.00 0.00 C ATOM 609 C SER A 41 4.631 -13.564 0.705 1.00 0.00 C ATOM 610 O SER A 41 4.513 -14.739 1.052 1.00 0.00 O ATOM 611 CB SER A 41 2.277 -13.629 -0.138 1.00 0.00 C ATOM 612 OG SER A 41 2.312 -14.904 -0.757 1.00 0.00 O ATOM 0 H SER A 41 3.991 -13.885 -2.081 1.00 0.00 H new ATOM 0 HA SER A 41 3.510 -11.876 0.024 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.007 -13.739 0.912 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.504 -13.017 -0.603 1.00 0.00 H new ATOM 0 HG SER A 41 3.059 -15.424 -0.393 1.00 0.00 H new ATOM 618 N SER A 42 5.619 -12.780 1.129 1.00 0.00 N ATOM 619 CA SER A 42 6.644 -13.269 2.043 1.00 0.00 C ATOM 620 C SER A 42 6.443 -12.696 3.442 1.00 0.00 C ATOM 621 O SER A 42 5.963 -11.575 3.603 1.00 0.00 O ATOM 622 CB SER A 42 8.036 -12.903 1.525 1.00 0.00 C ATOM 623 OG SER A 42 9.027 -13.141 2.510 1.00 0.00 O ATOM 0 H SER A 42 5.730 -11.804 0.854 1.00 0.00 H new ATOM 0 HA SER A 42 6.558 -14.354 2.098 1.00 0.00 H new ATOM 0 HB2 SER A 42 8.260 -13.486 0.632 1.00 0.00 H new ATOM 0 HB3 SER A 42 8.054 -11.853 1.233 1.00 0.00 H new ATOM 0 HG SER A 42 9.907 -12.901 2.153 1.00 0.00 H new ATOM 629 N GLY A 43 6.813 -13.477 4.454 1.00 0.00 N ATOM 630 CA GLY A 43 6.664 -13.032 5.827 1.00 0.00 C ATOM 631 C GLY A 43 7.704 -13.639 6.747 1.00 0.00 C ATOM 632 O GLY A 43 8.315 -12.908 7.527 1.00 0.00 O ATOM 0 H GLY A 43 7.213 -14.409 4.347 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.740 -11.945 5.864 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.669 -13.294 6.185 1.00 0.00 H new TER 636 GLY A 43