USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 326 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 17 ASN : amide:sc= 0.19 K(o=-0.11,f=-3.8!) USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= -0.301 USER MOD Set 2.1: A 10 TYR OH : rot 38:sc= -0.615! USER MOD Set 2.2: A 19 SER OG : rot -64:sc= 0.915 USER MOD Set 3.1: A 9 THR OG1 : rot 49:sc= -0.559 USER MOD Set 3.2: A 27 LYS NZ :NH3+ 137:sc= 0.31! (180deg=-0.74!) USER MOD Single : A 1 LYS N :NH3+ -127:sc= 0.0719 (180deg=-0.274) USER MOD Single : A 1 LYS NZ :NH3+ -171:sc=-0.00405 (180deg=-0.0881) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.0097) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 HIS :FLIP no HD1:sc= -10.6! C(o=-12!,f=-11!) USER MOD Single : A 25 LYS NZ :NH3+ -142:sc= 0.442 (180deg=-1.55!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.136 F(o=-0.81,f=-0.14) USER MOD Single : A 29 HIS : no HD1:sc= -0.0898 X(o=-0.09,f=-0.09) USER MOD Single : A 32 SER OG : rot -119:sc= 0.253! USER MOD Single : A 36 HIS : +bothHN:sc= -3.85! C(o=-3.9!,f=-14!) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0146) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.449 -4.834 14.772 1.00 0.00 N ATOM 2 CA LYS A 1 -9.549 -4.957 13.288 1.00 0.00 C ATOM 3 C LYS A 1 -8.623 -3.954 12.583 1.00 0.00 C ATOM 4 O LYS A 1 -7.965 -3.146 13.238 1.00 0.00 O ATOM 5 CB LYS A 1 -11.016 -4.739 12.875 1.00 0.00 C ATOM 6 CG LYS A 1 -11.979 -5.793 13.418 1.00 0.00 C ATOM 7 CD LYS A 1 -13.414 -5.505 12.992 1.00 0.00 C ATOM 8 CE LYS A 1 -14.396 -6.538 13.534 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.115 -7.914 13.023 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.245 -5.767 15.185 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.683 -4.173 15.015 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.348 -4.476 15.152 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.227 -5.953 12.984 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.337 -3.756 13.220 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.079 -4.731 11.787 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.682 -6.779 13.060 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.919 -5.818 14.506 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.703 -4.514 13.342 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.471 -5.488 11.904 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.351 -6.542 14.623 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.411 -6.251 13.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.892 -8.550 13.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.033 -7.889 11.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.225 -8.261 13.433 1.00 0.00 H new ATOM 25 N THR A 2 -8.566 -4.025 11.250 1.00 0.00 N ATOM 26 CA THR A 2 -7.710 -3.131 10.460 1.00 0.00 C ATOM 27 C THR A 2 -8.346 -2.800 9.113 1.00 0.00 C ATOM 28 O THR A 2 -9.108 -3.595 8.563 1.00 0.00 O ATOM 29 CB THR A 2 -6.333 -3.760 10.230 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.461 -5.035 9.628 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.527 -3.932 11.494 1.00 0.00 C ATOM 0 H THR A 2 -9.102 -4.692 10.694 1.00 0.00 H new ATOM 0 HA THR A 2 -7.595 -2.208 11.029 1.00 0.00 H new ATOM 0 HB THR A 2 -5.806 -3.062 9.579 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.571 -5.421 9.487 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.564 -4.383 11.253 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.366 -2.959 11.958 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.068 -4.579 12.185 1.00 0.00 H new ATOM 39 N CYS A 3 -8.024 -1.618 8.587 1.00 0.00 N ATOM 40 CA CYS A 3 -8.567 -1.175 7.302 1.00 0.00 C ATOM 41 C CYS A 3 -7.477 -1.057 6.235 1.00 0.00 C ATOM 42 O CYS A 3 -6.355 -0.626 6.522 1.00 0.00 O ATOM 43 CB CYS A 3 -9.270 0.175 7.465 1.00 0.00 C ATOM 44 SG CYS A 3 -10.706 0.141 8.589 1.00 0.00 S ATOM 0 H CYS A 3 -7.391 -0.951 9.029 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.283 -1.928 6.973 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.550 0.904 7.836 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.598 0.521 6.485 1.00 0.00 H new ATOM 49 N GLU A 4 -7.834 -1.418 5.001 1.00 0.00 N ATOM 50 CA GLU A 4 -6.916 -1.343 3.863 1.00 0.00 C ATOM 51 C GLU A 4 -7.305 -0.205 2.922 1.00 0.00 C ATOM 52 O GLU A 4 -8.477 -0.044 2.576 1.00 0.00 O ATOM 53 CB GLU A 4 -6.904 -2.657 3.068 1.00 0.00 C ATOM 54 CG GLU A 4 -6.171 -3.814 3.736 1.00 0.00 C ATOM 55 CD GLU A 4 -6.090 -5.033 2.829 1.00 0.00 C ATOM 56 OE1 GLU A 4 -7.142 -5.666 2.597 1.00 0.00 O ATOM 57 OE2 GLU A 4 -4.983 -5.326 2.311 1.00 0.00 O ATOM 0 H GLU A 4 -8.762 -1.769 4.763 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.921 -1.159 4.269 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.934 -2.960 2.882 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.446 -2.471 2.096 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.164 -3.497 4.009 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.682 -4.083 4.660 1.00 0.00 H new ATOM 64 N HIS A 5 -6.311 0.578 2.508 1.00 0.00 N ATOM 65 CA HIS A 5 -6.540 1.703 1.598 1.00 0.00 C ATOM 66 C HIS A 5 -5.541 1.691 0.436 1.00 0.00 C ATOM 67 O HIS A 5 -4.333 1.541 0.640 1.00 0.00 O ATOM 68 CB HIS A 5 -6.451 3.035 2.353 1.00 0.00 C ATOM 69 CG HIS A 5 -7.494 3.194 3.411 1.00 0.00 C ATOM 70 ND1 HIS A 5 -8.843 3.158 3.144 1.00 0.00 N ATOM 71 CD2 HIS A 5 -7.380 3.396 4.742 1.00 0.00 C ATOM 72 CE1 HIS A 5 -9.518 3.333 4.266 1.00 0.00 C ATOM 73 NE2 HIS A 5 -8.652 3.480 5.253 1.00 0.00 N ATOM 0 H HIS A 5 -5.338 0.456 2.787 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.544 1.596 1.186 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.465 3.118 2.811 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -6.541 3.854 1.640 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -6.459 3.477 5.301 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.594 3.353 4.360 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.889 3.631 6.233 1.00 0.00 H new ATOM 82 N LEU A 6 -6.057 1.847 -0.781 1.00 0.00 N ATOM 83 CA LEU A 6 -5.229 1.859 -1.991 1.00 0.00 C ATOM 84 C LEU A 6 -4.785 3.279 -2.353 1.00 0.00 C ATOM 85 O LEU A 6 -5.611 4.174 -2.517 1.00 0.00 O ATOM 86 CB LEU A 6 -6.005 1.202 -3.148 1.00 0.00 C ATOM 87 CG LEU A 6 -5.421 1.361 -4.560 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.515 2.803 -5.038 1.00 0.00 C ATOM 89 CD2 LEU A 6 -3.981 0.892 -4.598 1.00 0.00 C ATOM 0 H LEU A 6 -7.054 1.968 -0.959 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.322 1.285 -1.802 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.092 0.136 -2.935 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.016 1.609 -3.152 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.012 0.740 -5.234 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.093 2.882 -6.040 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.560 3.112 -5.058 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.959 3.449 -4.358 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.586 1.013 -5.607 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.387 1.484 -3.902 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.933 -0.159 -4.313 1.00 0.00 H new ATOM 101 N ALA A 7 -3.471 3.476 -2.476 1.00 0.00 N ATOM 102 CA ALA A 7 -2.915 4.790 -2.821 1.00 0.00 C ATOM 103 C ALA A 7 -2.831 4.999 -4.341 1.00 0.00 C ATOM 104 O ALA A 7 -2.000 4.391 -5.020 1.00 0.00 O ATOM 105 CB ALA A 7 -1.547 4.976 -2.170 1.00 0.00 C ATOM 0 H ALA A 7 -2.772 2.746 -2.343 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.595 5.548 -2.432 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.148 5.955 -2.435 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.647 4.906 -1.087 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.868 4.200 -2.522 1.00 0.00 H new ATOM 111 N ASP A 8 -3.703 5.873 -4.856 1.00 0.00 N ATOM 112 CA ASP A 8 -3.764 6.196 -6.291 1.00 0.00 C ATOM 113 C ASP A 8 -2.465 6.815 -6.833 1.00 0.00 C ATOM 114 O ASP A 8 -2.328 6.999 -8.043 1.00 0.00 O ATOM 115 CB ASP A 8 -4.914 7.168 -6.564 1.00 0.00 C ATOM 116 CG ASP A 8 -6.274 6.581 -6.258 1.00 0.00 C ATOM 117 OD1 ASP A 8 -6.528 6.254 -5.079 1.00 0.00 O ATOM 118 OD2 ASP A 8 -7.080 6.448 -7.196 1.00 0.00 O ATOM 0 H ASP A 8 -4.387 6.378 -4.292 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.920 5.248 -6.805 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.771 8.068 -5.966 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.884 7.472 -7.610 1.00 0.00 H new ATOM 123 N THR A 9 -1.512 7.133 -5.959 1.00 0.00 N ATOM 124 CA THR A 9 -0.250 7.720 -6.407 1.00 0.00 C ATOM 125 C THR A 9 0.866 6.688 -6.293 1.00 0.00 C ATOM 126 O THR A 9 1.874 6.908 -5.614 1.00 0.00 O ATOM 127 CB THR A 9 0.111 8.985 -5.603 1.00 0.00 C ATOM 128 OG1 THR A 9 0.295 8.696 -4.222 1.00 0.00 O ATOM 129 CG2 THR A 9 -0.924 10.078 -5.705 1.00 0.00 C ATOM 0 H THR A 9 -1.587 6.997 -4.951 1.00 0.00 H new ATOM 0 HA THR A 9 -0.369 8.018 -7.449 1.00 0.00 H new ATOM 0 HB THR A 9 1.040 9.337 -6.051 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.897 7.929 -4.126 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.605 10.937 -5.115 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.038 10.375 -6.747 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.878 9.712 -5.326 1.00 0.00 H new ATOM 137 N TYR A 10 0.678 5.560 -6.972 1.00 0.00 N ATOM 138 CA TYR A 10 1.658 4.485 -6.964 1.00 0.00 C ATOM 139 C TYR A 10 2.365 4.414 -8.325 1.00 0.00 C ATOM 140 O TYR A 10 1.955 5.065 -9.282 1.00 0.00 O ATOM 141 CB TYR A 10 0.978 3.146 -6.625 1.00 0.00 C ATOM 142 CG TYR A 10 1.927 1.976 -6.602 1.00 0.00 C ATOM 143 CD1 TYR A 10 3.006 1.941 -5.726 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.766 0.930 -7.488 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.900 0.887 -5.745 1.00 0.00 C ATOM 146 CE2 TYR A 10 2.647 -0.128 -7.507 1.00 0.00 C ATOM 147 CZ TYR A 10 3.712 -0.144 -6.639 1.00 0.00 C ATOM 148 OH TYR A 10 4.600 -1.198 -6.677 1.00 0.00 O ATOM 0 H TYR A 10 -0.150 5.369 -7.537 1.00 0.00 H new ATOM 0 HA TYR A 10 2.406 4.687 -6.197 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.494 3.230 -5.652 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.193 2.952 -7.356 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.147 2.748 -5.022 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.935 0.942 -8.178 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.739 0.872 -5.065 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.501 -0.942 -8.202 1.00 0.00 H new ATOM 0 HH TYR A 10 4.888 -1.416 -5.766 1.00 0.00 H new ATOM 158 N ARG A 11 3.442 3.640 -8.384 1.00 0.00 N ATOM 159 CA ARG A 11 4.243 3.497 -9.600 1.00 0.00 C ATOM 160 C ARG A 11 4.080 2.130 -10.272 1.00 0.00 C ATOM 161 O ARG A 11 4.671 1.138 -9.844 1.00 0.00 O ATOM 162 CB ARG A 11 5.714 3.718 -9.258 1.00 0.00 C ATOM 163 CG ARG A 11 6.138 2.966 -8.009 1.00 0.00 C ATOM 164 CD ARG A 11 7.599 3.199 -7.684 1.00 0.00 C ATOM 165 NE ARG A 11 7.863 4.600 -7.348 1.00 0.00 N ATOM 166 CZ ARG A 11 9.053 5.071 -7.017 1.00 0.00 C ATOM 167 NH1 ARG A 11 10.105 4.277 -7.004 1.00 0.00 N ATOM 168 NH2 ARG A 11 9.187 6.342 -6.704 1.00 0.00 N ATOM 0 H ARG A 11 3.786 3.094 -7.594 1.00 0.00 H new ATOM 0 HA ARG A 11 3.887 4.244 -10.309 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.331 3.399 -10.098 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.895 4.783 -9.116 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.523 3.283 -7.167 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.962 1.899 -8.149 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.892 2.563 -6.849 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.212 2.908 -8.537 1.00 0.00 H new ATOM 0 HE ARG A 11 7.080 5.253 -7.371 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.004 3.292 -7.250 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.020 4.647 -6.748 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.375 6.959 -6.717 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.103 6.710 -6.448 1.00 0.00 H new ATOM 182 N GLY A 12 3.301 2.106 -11.356 1.00 0.00 N ATOM 183 CA GLY A 12 3.088 0.881 -12.124 1.00 0.00 C ATOM 184 C GLY A 12 2.563 -0.289 -11.311 1.00 0.00 C ATOM 185 O GLY A 12 1.746 -0.114 -10.407 1.00 0.00 O ATOM 0 H GLY A 12 2.808 2.921 -11.720 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.386 1.091 -12.931 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.030 0.590 -12.589 1.00 0.00 H new ATOM 189 N VAL A 13 3.038 -1.489 -11.651 1.00 0.00 N ATOM 190 CA VAL A 13 2.629 -2.720 -10.967 1.00 0.00 C ATOM 191 C VAL A 13 3.500 -2.973 -9.743 1.00 0.00 C ATOM 192 O VAL A 13 4.680 -2.619 -9.722 1.00 0.00 O ATOM 193 CB VAL A 13 2.709 -3.946 -11.908 1.00 0.00 C ATOM 194 CG1 VAL A 13 2.242 -5.216 -11.201 1.00 0.00 C ATOM 195 CG2 VAL A 13 1.893 -3.706 -13.168 1.00 0.00 C ATOM 0 H VAL A 13 3.712 -1.636 -12.402 1.00 0.00 H new ATOM 0 HA VAL A 13 1.593 -2.584 -10.656 1.00 0.00 H new ATOM 0 HB VAL A 13 3.753 -4.084 -12.191 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.310 -6.060 -11.887 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.874 -5.403 -10.333 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.208 -5.093 -10.878 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.961 -4.579 -13.817 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.851 -3.534 -12.899 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.281 -2.833 -13.692 1.00 0.00 H new ATOM 205 N CYS A 14 2.914 -3.580 -8.720 1.00 0.00 N ATOM 206 CA CYS A 14 3.651 -3.863 -7.490 1.00 0.00 C ATOM 207 C CYS A 14 4.218 -5.281 -7.496 1.00 0.00 C ATOM 208 O CYS A 14 3.471 -6.257 -7.554 1.00 0.00 O ATOM 209 CB CYS A 14 2.747 -3.664 -6.280 1.00 0.00 C ATOM 210 SG CYS A 14 3.635 -3.696 -4.691 1.00 0.00 S ATOM 0 H CYS A 14 1.941 -3.884 -8.714 1.00 0.00 H new ATOM 0 HA CYS A 14 4.488 -3.167 -7.431 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.229 -2.710 -6.378 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.984 -4.442 -6.276 1.00 0.00 H new ATOM 215 N PHE A 15 5.547 -5.385 -7.436 1.00 0.00 N ATOM 216 CA PHE A 15 6.216 -6.687 -7.440 1.00 0.00 C ATOM 217 C PHE A 15 6.787 -7.042 -6.066 1.00 0.00 C ATOM 218 O PHE A 15 6.573 -8.146 -5.567 1.00 0.00 O ATOM 219 CB PHE A 15 7.346 -6.724 -8.477 1.00 0.00 C ATOM 220 CG PHE A 15 6.898 -6.490 -9.892 1.00 0.00 C ATOM 221 CD1 PHE A 15 6.331 -5.283 -10.267 1.00 0.00 C ATOM 222 CD2 PHE A 15 7.044 -7.483 -10.845 1.00 0.00 C ATOM 223 CE1 PHE A 15 5.920 -5.071 -11.566 1.00 0.00 C ATOM 224 CE2 PHE A 15 6.632 -7.277 -12.149 1.00 0.00 C ATOM 225 CZ PHE A 15 6.070 -6.069 -12.509 1.00 0.00 C ATOM 0 H PHE A 15 6.179 -4.586 -7.384 1.00 0.00 H new ATOM 0 HA PHE A 15 5.457 -7.424 -7.702 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.088 -5.970 -8.214 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.842 -7.693 -8.421 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.210 -4.499 -9.534 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.485 -8.429 -10.567 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.481 -4.125 -11.846 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.750 -8.060 -12.884 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.748 -5.904 -13.527 1.00 0.00 H new ATOM 235 N THR A 16 7.533 -6.112 -5.465 1.00 0.00 N ATOM 236 CA THR A 16 8.148 -6.354 -4.154 1.00 0.00 C ATOM 237 C THR A 16 7.391 -5.635 -3.045 1.00 0.00 C ATOM 238 O THR A 16 6.908 -4.514 -3.230 1.00 0.00 O ATOM 239 CB THR A 16 9.616 -5.907 -4.158 1.00 0.00 C ATOM 240 OG1 THR A 16 9.720 -4.507 -4.365 1.00 0.00 O ATOM 241 CG2 THR A 16 10.444 -6.593 -5.224 1.00 0.00 C ATOM 0 H THR A 16 7.726 -5.191 -5.860 1.00 0.00 H new ATOM 0 HA THR A 16 8.101 -7.426 -3.961 1.00 0.00 H new ATOM 0 HB THR A 16 10.005 -6.187 -3.179 1.00 0.00 H new ATOM 0 HG1 THR A 16 10.664 -4.245 -4.362 1.00 0.00 H new ATOM 0 HG21 THR A 16 11.472 -6.233 -5.174 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.428 -7.670 -5.060 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.029 -6.370 -6.207 1.00 0.00 H new ATOM 249 N ASN A 17 7.292 -6.277 -1.886 1.00 0.00 N ATOM 250 CA ASN A 17 6.598 -5.687 -0.751 1.00 0.00 C ATOM 251 C ASN A 17 7.173 -4.295 -0.424 1.00 0.00 C ATOM 252 O ASN A 17 6.443 -3.398 0.014 1.00 0.00 O ATOM 253 CB ASN A 17 6.697 -6.623 0.465 1.00 0.00 C ATOM 254 CG ASN A 17 6.191 -8.033 0.174 1.00 0.00 C ATOM 255 OD1 ASN A 17 6.730 -8.728 -0.687 1.00 0.00 O ATOM 256 ND2 ASN A 17 5.172 -8.472 0.900 1.00 0.00 N ATOM 0 H ASN A 17 7.683 -7.203 -1.710 1.00 0.00 H new ATOM 0 HA ASN A 17 5.546 -5.559 -1.008 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.735 -6.676 0.793 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.124 -6.200 1.290 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.810 -9.414 0.753 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.750 -7.867 1.605 1.00 0.00 H new ATOM 263 N ALA A 18 8.483 -4.117 -0.653 1.00 0.00 N ATOM 264 CA ALA A 18 9.156 -2.839 -0.393 1.00 0.00 C ATOM 265 C ALA A 18 8.551 -1.669 -1.189 1.00 0.00 C ATOM 266 O ALA A 18 8.499 -0.549 -0.682 1.00 0.00 O ATOM 267 CB ALA A 18 10.651 -2.960 -0.679 1.00 0.00 C ATOM 0 H ALA A 18 9.097 -4.845 -1.019 1.00 0.00 H new ATOM 0 HA ALA A 18 9.004 -2.612 0.662 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.138 -2.005 -0.482 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.083 -3.727 -0.036 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.801 -3.235 -1.723 1.00 0.00 H new ATOM 273 N SER A 19 8.108 -1.911 -2.434 1.00 0.00 N ATOM 274 CA SER A 19 7.534 -0.828 -3.256 1.00 0.00 C ATOM 275 C SER A 19 6.266 -0.246 -2.628 1.00 0.00 C ATOM 276 O SER A 19 5.994 0.943 -2.790 1.00 0.00 O ATOM 277 CB SER A 19 7.234 -1.293 -4.691 1.00 0.00 C ATOM 278 OG SER A 19 6.130 -2.187 -4.716 1.00 0.00 O ATOM 0 H SER A 19 8.134 -2.824 -2.887 1.00 0.00 H new ATOM 0 HA SER A 19 8.292 -0.045 -3.297 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.021 -0.429 -5.320 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.113 -1.783 -5.110 1.00 0.00 H new ATOM 0 HG SER A 19 6.356 -3.000 -4.218 1.00 0.00 H new ATOM 284 N CYS A 20 5.494 -1.067 -1.901 1.00 0.00 N ATOM 285 CA CYS A 20 4.274 -0.582 -1.249 1.00 0.00 C ATOM 286 C CYS A 20 4.574 -0.031 0.141 1.00 0.00 C ATOM 287 O CYS A 20 4.066 1.027 0.496 1.00 0.00 O ATOM 288 CB CYS A 20 3.215 -1.679 -1.133 1.00 0.00 C ATOM 289 SG CYS A 20 2.513 -2.269 -2.709 1.00 0.00 S ATOM 0 H CYS A 20 5.691 -2.057 -1.752 1.00 0.00 H new ATOM 0 HA CYS A 20 3.883 0.216 -1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.654 -2.529 -0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.401 -1.308 -0.510 1.00 0.00 H new ATOM 294 N ASP A 21 5.390 -0.743 0.926 1.00 0.00 N ATOM 295 CA ASP A 21 5.739 -0.294 2.280 1.00 0.00 C ATOM 296 C ASP A 21 6.208 1.170 2.245 1.00 0.00 C ATOM 297 O ASP A 21 5.530 2.061 2.774 1.00 0.00 O ATOM 298 CB ASP A 21 6.829 -1.197 2.876 1.00 0.00 C ATOM 299 CG ASP A 21 7.054 -0.975 4.363 1.00 0.00 C ATOM 300 OD1 ASP A 21 6.238 -0.271 4.997 1.00 0.00 O ATOM 301 OD2 ASP A 21 8.025 -1.541 4.903 1.00 0.00 O ATOM 0 H ASP A 21 5.819 -1.626 0.650 1.00 0.00 H new ATOM 0 HA ASP A 21 4.855 -0.360 2.914 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.557 -2.239 2.709 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.765 -1.023 2.345 1.00 0.00 H new ATOM 306 N ASP A 22 7.350 1.412 1.577 1.00 0.00 N ATOM 307 CA ASP A 22 7.895 2.769 1.419 1.00 0.00 C ATOM 308 C ASP A 22 6.776 3.695 0.956 1.00 0.00 C ATOM 309 O ASP A 22 6.460 4.707 1.595 1.00 0.00 O ATOM 310 CB ASP A 22 9.021 2.755 0.373 1.00 0.00 C ATOM 311 CG ASP A 22 9.721 4.093 0.250 1.00 0.00 C ATOM 312 OD1 ASP A 22 10.333 4.537 1.240 1.00 0.00 O ATOM 313 OD2 ASP A 22 9.644 4.702 -0.837 1.00 0.00 O ATOM 0 H ASP A 22 7.913 0.683 1.138 1.00 0.00 H new ATOM 0 HA ASP A 22 8.298 3.120 2.369 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.751 1.991 0.641 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.608 2.475 -0.596 1.00 0.00 H new ATOM 318 N HIS A 23 6.160 3.292 -0.146 1.00 0.00 N ATOM 319 CA HIS A 23 5.036 3.991 -0.745 1.00 0.00 C ATOM 320 C HIS A 23 3.999 4.351 0.313 1.00 0.00 C ATOM 321 O HIS A 23 3.653 5.520 0.484 1.00 0.00 O ATOM 322 CB HIS A 23 4.468 3.054 -1.814 1.00 0.00 C ATOM 323 CG HIS A 23 3.231 3.514 -2.497 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.146 2.820 -2.893 1.00 0.00 N flip ATOM 325 CD2 HIS A 23 3.031 4.801 -2.900 1.00 0.00 C flip ATOM 326 CE1 HIS A 23 1.301 3.698 -3.518 1.00 0.00 C flip ATOM 327 NE2 HIS A 23 1.862 4.891 -3.512 1.00 0.00 N flip ATOM 0 H HIS A 23 6.434 2.453 -0.658 1.00 0.00 H new ATOM 0 HA HIS A 23 5.342 4.936 -1.195 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.236 2.890 -2.570 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.265 2.088 -1.351 1.00 0.00 H new ATOM 0 HD2 HIS A 23 3.719 5.619 -2.744 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.339 3.454 -3.943 1.00 0.00 H new ATOM 0 HE2 HIS A 23 1.462 5.740 -3.912 1.00 0.00 H new ATOM 336 N CYS A 24 3.535 3.342 1.033 1.00 0.00 N ATOM 337 CA CYS A 24 2.560 3.528 2.103 1.00 0.00 C ATOM 338 C CYS A 24 3.046 4.538 3.143 1.00 0.00 C ATOM 339 O CYS A 24 2.317 5.459 3.498 1.00 0.00 O ATOM 340 CB CYS A 24 2.249 2.187 2.775 1.00 0.00 C ATOM 341 SG CYS A 24 1.277 1.057 1.735 1.00 0.00 S ATOM 0 H CYS A 24 3.821 2.373 0.895 1.00 0.00 H new ATOM 0 HA CYS A 24 1.650 3.926 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.186 1.701 3.047 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.705 2.372 3.701 1.00 0.00 H new ATOM 346 N LYS A 25 4.276 4.368 3.630 1.00 0.00 N ATOM 347 CA LYS A 25 4.829 5.282 4.639 1.00 0.00 C ATOM 348 C LYS A 25 4.968 6.715 4.113 1.00 0.00 C ATOM 349 O LYS A 25 4.668 7.677 4.824 1.00 0.00 O ATOM 350 CB LYS A 25 6.191 4.786 5.142 1.00 0.00 C ATOM 351 CG LYS A 25 6.130 3.425 5.816 1.00 0.00 C ATOM 352 CD LYS A 25 7.461 3.052 6.452 1.00 0.00 C ATOM 353 CE LYS A 25 7.382 1.705 7.152 1.00 0.00 C ATOM 354 NZ LYS A 25 6.309 1.685 8.192 1.00 0.00 N ATOM 0 H LYS A 25 4.905 3.616 3.348 1.00 0.00 H new ATOM 0 HA LYS A 25 4.119 5.294 5.466 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.883 4.736 4.302 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.596 5.513 5.846 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.351 3.431 6.579 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.852 2.668 5.083 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.236 3.021 5.686 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.752 3.820 7.169 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.191 0.923 6.417 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.342 1.479 7.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.634 1.139 9.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.092 2.659 8.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.453 1.243 7.799 1.00 0.00 H new ATOM 368 N ASN A 26 5.448 6.845 2.882 1.00 0.00 N ATOM 369 CA ASN A 26 5.664 8.153 2.263 1.00 0.00 C ATOM 370 C ASN A 26 4.391 8.779 1.672 1.00 0.00 C ATOM 371 O ASN A 26 4.266 10.003 1.648 1.00 0.00 O ATOM 372 CB ASN A 26 6.747 8.027 1.189 1.00 0.00 C ATOM 373 CG ASN A 26 8.112 7.808 1.771 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.767 6.787 1.300 1.00 0.00 O flip ATOM 375 ND2 ASN A 26 8.576 8.567 2.618 1.00 0.00 N flip ATOM 0 H ASN A 26 5.698 6.055 2.286 1.00 0.00 H new ATOM 0 HA ASN A 26 5.984 8.831 3.054 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.501 7.198 0.526 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.756 8.931 0.580 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.022 9.354 2.956 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.515 8.410 2.984 1.00 0.00 H new ATOM 382 N LYS A 27 3.464 7.962 1.165 1.00 0.00 N ATOM 383 CA LYS A 27 2.232 8.488 0.549 1.00 0.00 C ATOM 384 C LYS A 27 1.059 8.577 1.533 1.00 0.00 C ATOM 385 O LYS A 27 0.501 9.652 1.745 1.00 0.00 O ATOM 386 CB LYS A 27 1.831 7.621 -0.648 1.00 0.00 C ATOM 387 CG LYS A 27 2.863 7.595 -1.760 1.00 0.00 C ATOM 388 CD LYS A 27 3.003 8.952 -2.438 1.00 0.00 C ATOM 389 CE LYS A 27 4.092 8.940 -3.496 1.00 0.00 C ATOM 390 NZ LYS A 27 3.812 7.964 -4.591 1.00 0.00 N ATOM 0 H LYS A 27 3.536 6.945 1.166 1.00 0.00 H new ATOM 0 HA LYS A 27 2.456 9.504 0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.656 6.602 -0.304 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.887 7.988 -1.050 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.828 7.292 -1.353 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.580 6.847 -2.500 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.054 9.230 -2.896 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.231 9.711 -1.690 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.193 9.939 -3.921 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.046 8.694 -3.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.034 8.399 -5.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.400 7.116 -4.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.807 7.696 -4.568 1.00 0.00 H new ATOM 404 N ALA A 28 0.680 7.446 2.123 1.00 0.00 N ATOM 405 CA ALA A 28 -0.430 7.398 3.069 1.00 0.00 C ATOM 406 C ALA A 28 0.057 6.946 4.441 1.00 0.00 C ATOM 407 O ALA A 28 -0.013 5.767 4.765 1.00 0.00 O ATOM 408 CB ALA A 28 -1.539 6.487 2.551 1.00 0.00 C ATOM 0 H ALA A 28 1.129 6.545 1.960 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.842 8.402 3.171 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.357 6.465 3.271 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.905 6.866 1.597 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.148 5.479 2.415 1.00 0.00 H new ATOM 414 N HIS A 29 0.580 7.921 5.198 1.00 0.00 N ATOM 415 CA HIS A 29 1.150 7.760 6.554 1.00 0.00 C ATOM 416 C HIS A 29 0.530 6.609 7.356 1.00 0.00 C ATOM 417 O HIS A 29 -0.191 6.816 8.337 1.00 0.00 O ATOM 418 CB HIS A 29 1.012 9.085 7.329 1.00 0.00 C ATOM 419 CG HIS A 29 1.651 9.087 8.690 1.00 0.00 C ATOM 420 ND1 HIS A 29 2.998 8.878 8.895 1.00 0.00 N ATOM 421 CD2 HIS A 29 1.115 9.297 9.916 1.00 0.00 C ATOM 422 CE1 HIS A 29 3.264 8.959 10.189 1.00 0.00 C ATOM 423 NE2 HIS A 29 2.138 9.213 10.830 1.00 0.00 N ATOM 0 H HIS A 29 0.622 8.887 4.873 1.00 0.00 H new ATOM 0 HA HIS A 29 2.200 7.499 6.423 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.453 9.885 6.735 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.047 9.317 7.440 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.076 9.494 10.135 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.236 8.838 10.643 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.043 9.328 11.839 1.00 0.00 H new ATOM 432 N LEU A 30 0.846 5.404 6.925 1.00 0.00 N ATOM 433 CA LEU A 30 0.376 4.174 7.567 1.00 0.00 C ATOM 434 C LEU A 30 1.560 3.307 8.000 1.00 0.00 C ATOM 435 O LEU A 30 2.721 3.669 7.786 1.00 0.00 O ATOM 436 CB LEU A 30 -0.543 3.377 6.628 1.00 0.00 C ATOM 437 CG LEU A 30 -2.031 3.754 6.649 1.00 0.00 C ATOM 438 CD1 LEU A 30 -2.244 5.228 6.362 1.00 0.00 C ATOM 439 CD2 LEU A 30 -2.795 2.913 5.642 1.00 0.00 C ATOM 0 H LEU A 30 1.441 5.240 6.113 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.196 4.457 8.450 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.175 3.494 5.609 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.455 2.320 6.879 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.408 3.554 7.652 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.310 5.453 6.386 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.730 5.824 7.117 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.845 5.468 5.377 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.850 3.188 5.664 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.395 3.089 4.643 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.689 1.858 5.895 1.00 0.00 H new ATOM 451 N ILE A 31 1.261 2.163 8.610 1.00 0.00 N ATOM 452 CA ILE A 31 2.297 1.253 9.075 1.00 0.00 C ATOM 453 C ILE A 31 3.020 0.564 7.914 1.00 0.00 C ATOM 454 O ILE A 31 4.252 0.550 7.876 1.00 0.00 O ATOM 455 CB ILE A 31 1.742 0.217 10.075 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.579 -0.566 9.470 1.00 0.00 C ATOM 457 CG2 ILE A 31 1.314 0.915 11.359 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.002 -1.612 10.400 1.00 0.00 C ATOM 0 H ILE A 31 0.309 1.847 8.793 1.00 0.00 H new ATOM 0 HA ILE A 31 3.032 1.861 9.602 1.00 0.00 H new ATOM 0 HB ILE A 31 2.532 -0.497 10.308 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.208 0.132 9.186 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.918 -1.054 8.556 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.923 0.178 12.061 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.173 1.419 11.803 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.539 1.648 11.134 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.823 -2.127 9.901 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.771 -2.333 10.664 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.372 -1.129 11.304 1.00 0.00 H new ATOM 470 N SER A 32 2.272 0.008 6.961 1.00 0.00 N ATOM 471 CA SER A 32 2.896 -0.661 5.815 1.00 0.00 C ATOM 472 C SER A 32 1.913 -0.889 4.652 1.00 0.00 C ATOM 473 O SER A 32 0.863 -0.245 4.576 1.00 0.00 O ATOM 474 CB SER A 32 3.508 -1.987 6.269 1.00 0.00 C ATOM 475 OG SER A 32 4.181 -2.626 5.198 1.00 0.00 O ATOM 0 H SER A 32 1.252 0.005 6.956 1.00 0.00 H new ATOM 0 HA SER A 32 3.677 -0.003 5.435 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.205 -1.809 7.088 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.725 -2.641 6.654 1.00 0.00 H new ATOM 0 HG SER A 32 3.766 -3.496 5.023 1.00 0.00 H new ATOM 481 N GLY A 33 2.281 -1.805 3.746 1.00 0.00 N ATOM 482 CA GLY A 33 1.450 -2.120 2.584 1.00 0.00 C ATOM 483 C GLY A 33 2.093 -3.162 1.677 1.00 0.00 C ATOM 484 O GLY A 33 3.312 -3.179 1.523 1.00 0.00 O ATOM 0 H GLY A 33 3.149 -2.339 3.798 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.480 -2.485 2.922 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.267 -1.209 2.014 1.00 0.00 H new ATOM 488 N THR A 34 1.279 -4.035 1.073 1.00 0.00 N ATOM 489 CA THR A 34 1.810 -5.082 0.185 1.00 0.00 C ATOM 490 C THR A 34 1.269 -4.985 -1.245 1.00 0.00 C ATOM 491 O THR A 34 0.338 -4.221 -1.536 1.00 0.00 O ATOM 492 CB THR A 34 1.505 -6.471 0.745 1.00 0.00 C ATOM 493 OG1 THR A 34 2.038 -7.476 -0.102 1.00 0.00 O ATOM 494 CG2 THR A 34 0.026 -6.746 0.889 1.00 0.00 C ATOM 0 H THR A 34 0.264 -4.041 1.178 1.00 0.00 H new ATOM 0 HA THR A 34 2.888 -4.924 0.142 1.00 0.00 H new ATOM 0 HB THR A 34 1.964 -6.492 1.733 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.836 -8.359 0.271 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.120 -7.748 1.291 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.416 -6.015 1.566 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.454 -6.673 -0.087 1.00 0.00 H new ATOM 502 N CYS A 35 1.868 -5.786 -2.131 1.00 0.00 N ATOM 503 CA CYS A 35 1.481 -5.834 -3.545 1.00 0.00 C ATOM 504 C CYS A 35 0.171 -6.585 -3.764 1.00 0.00 C ATOM 505 O CYS A 35 0.128 -7.812 -3.681 1.00 0.00 O ATOM 506 CB CYS A 35 2.571 -6.513 -4.383 1.00 0.00 C ATOM 507 SG CYS A 35 4.161 -5.633 -4.424 1.00 0.00 S ATOM 0 H CYS A 35 2.632 -6.417 -1.890 1.00 0.00 H new ATOM 0 HA CYS A 35 1.348 -4.799 -3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.737 -7.517 -3.992 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.207 -6.625 -5.404 1.00 0.00 H new ATOM 512 N HIS A 36 -0.884 -5.848 -4.083 1.00 0.00 N ATOM 513 CA HIS A 36 -2.176 -6.445 -4.360 1.00 0.00 C ATOM 514 C HIS A 36 -2.335 -6.628 -5.876 1.00 0.00 C ATOM 515 O HIS A 36 -1.343 -6.834 -6.580 1.00 0.00 O ATOM 516 CB HIS A 36 -3.280 -5.564 -3.767 1.00 0.00 C ATOM 517 CG HIS A 36 -3.226 -5.473 -2.275 1.00 0.00 C ATOM 518 ND1 HIS A 36 -2.120 -5.049 -1.567 1.00 0.00 N ATOM 519 CD2 HIS A 36 -4.162 -5.770 -1.360 1.00 0.00 C ATOM 520 CE1 HIS A 36 -2.387 -5.099 -0.272 1.00 0.00 C ATOM 521 NE2 HIS A 36 -3.625 -5.534 -0.117 1.00 0.00 N ATOM 0 H HIS A 36 -0.866 -4.831 -4.156 1.00 0.00 H new ATOM 0 HA HIS A 36 -2.252 -7.428 -3.896 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.201 -4.562 -4.188 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.251 -5.960 -4.065 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -1.237 -4.745 -1.977 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -5.159 -6.130 -1.564 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -1.708 -4.830 0.524 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -4.102 -5.671 0.774 1.00 0.00 H new ATOM 530 N ASN A 37 -3.565 -6.560 -6.377 1.00 0.00 N ATOM 531 CA ASN A 37 -3.830 -6.724 -7.810 1.00 0.00 C ATOM 532 C ASN A 37 -3.147 -5.626 -8.642 1.00 0.00 C ATOM 533 O ASN A 37 -3.804 -4.711 -9.145 1.00 0.00 O ATOM 534 CB ASN A 37 -5.343 -6.732 -8.072 1.00 0.00 C ATOM 535 CG ASN A 37 -6.049 -7.875 -7.367 1.00 0.00 C ATOM 536 OD1 ASN A 37 -5.731 -9.039 -7.583 1.00 0.00 O ATOM 537 ND2 ASN A 37 -7.026 -7.553 -6.532 1.00 0.00 N ATOM 0 H ASN A 37 -4.398 -6.392 -5.813 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.410 -7.681 -8.120 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.771 -5.786 -7.741 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.522 -6.805 -9.145 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.542 -8.285 -6.044 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.262 -6.573 -6.377 1.00 0.00 H new ATOM 544 N TRP A 38 -1.819 -5.724 -8.766 1.00 0.00 N ATOM 545 CA TRP A 38 -1.028 -4.746 -9.521 1.00 0.00 C ATOM 546 C TRP A 38 -1.125 -3.354 -8.880 1.00 0.00 C ATOM 547 O TRP A 38 -0.945 -2.337 -9.552 1.00 0.00 O ATOM 548 CB TRP A 38 -1.493 -4.682 -10.990 1.00 0.00 C ATOM 549 CG TRP A 38 -1.089 -5.858 -11.852 1.00 0.00 C ATOM 550 CD1 TRP A 38 -0.499 -5.780 -13.084 1.00 0.00 C ATOM 551 CD2 TRP A 38 -1.254 -7.265 -11.585 1.00 0.00 C ATOM 552 NE1 TRP A 38 -0.269 -7.037 -13.586 1.00 0.00 N ATOM 553 CE2 TRP A 38 -0.725 -7.963 -12.692 1.00 0.00 C ATOM 554 CE3 TRP A 38 -1.790 -8.007 -10.528 1.00 0.00 C ATOM 555 CZ2 TRP A 38 -0.712 -9.352 -12.764 1.00 0.00 C ATOM 556 CZ3 TRP A 38 -1.776 -9.386 -10.604 1.00 0.00 C ATOM 557 CH2 TRP A 38 -1.243 -10.046 -11.715 1.00 0.00 C ATOM 0 H TRP A 38 -1.267 -6.475 -8.351 1.00 0.00 H new ATOM 0 HA TRP A 38 0.013 -5.070 -9.497 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.580 -4.598 -11.006 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -1.097 -3.771 -11.439 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -0.249 -4.859 -13.590 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.171 -7.246 -14.482 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.208 -7.510 -9.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -0.296 -9.864 -13.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -2.185 -9.966 -9.789 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -1.251 -11.126 -11.744 1.00 0.00 H new ATOM 568 N LYS A 39 -1.426 -3.319 -7.580 1.00 0.00 N ATOM 569 CA LYS A 39 -1.572 -2.058 -6.857 1.00 0.00 C ATOM 570 C LYS A 39 -1.010 -2.152 -5.433 1.00 0.00 C ATOM 571 O LYS A 39 -0.555 -3.213 -4.998 1.00 0.00 O ATOM 572 CB LYS A 39 -3.052 -1.673 -6.795 1.00 0.00 C ATOM 573 CG LYS A 39 -3.703 -1.435 -8.149 1.00 0.00 C ATOM 574 CD LYS A 39 -5.186 -1.117 -7.985 1.00 0.00 C ATOM 575 CE LYS A 39 -5.900 -0.912 -9.318 1.00 0.00 C ATOM 576 NZ LYS A 39 -5.398 0.285 -10.056 1.00 0.00 N ATOM 0 H LYS A 39 -1.573 -4.151 -7.008 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.006 -1.297 -7.393 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.598 -2.463 -6.278 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.154 -0.769 -6.194 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.203 -0.611 -8.659 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.582 -2.318 -8.776 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.669 -1.929 -7.441 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.295 -0.218 -7.378 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.768 -1.799 -9.938 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.970 -0.803 -9.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.937 0.400 -10.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.516 1.132 -9.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.391 0.157 -10.280 1.00 0.00 H new ATOM 590 N CYS A 40 -1.060 -1.033 -4.707 1.00 0.00 N ATOM 591 CA CYS A 40 -0.574 -0.973 -3.335 1.00 0.00 C ATOM 592 C CYS A 40 -1.672 -0.566 -2.364 1.00 0.00 C ATOM 593 O CYS A 40 -2.143 0.571 -2.386 1.00 0.00 O ATOM 594 CB CYS A 40 0.581 0.019 -3.219 1.00 0.00 C ATOM 595 SG CYS A 40 2.181 -0.602 -3.821 1.00 0.00 S ATOM 0 H CYS A 40 -1.437 -0.151 -5.054 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.232 -1.975 -3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.324 0.921 -3.775 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.689 0.309 -2.174 1.00 0.00 H new ATOM 600 N PHE A 41 -2.033 -1.488 -1.484 1.00 0.00 N ATOM 601 CA PHE A 41 -3.031 -1.219 -0.460 1.00 0.00 C ATOM 602 C PHE A 41 -2.329 -1.152 0.885 1.00 0.00 C ATOM 603 O PHE A 41 -1.514 -2.018 1.216 1.00 0.00 O ATOM 604 CB PHE A 41 -4.135 -2.284 -0.440 1.00 0.00 C ATOM 605 CG PHE A 41 -4.985 -2.325 -1.682 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.414 -2.446 -2.940 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.363 -2.247 -1.583 1.00 0.00 C ATOM 608 CE1 PHE A 41 -5.205 -2.489 -4.073 1.00 0.00 C ATOM 609 CE2 PHE A 41 -7.157 -2.288 -2.712 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.578 -2.411 -3.958 1.00 0.00 C ATOM 0 H PHE A 41 -1.648 -2.432 -1.459 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.518 -0.270 -0.682 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.676 -3.262 -0.296 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.780 -2.105 0.421 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.340 -2.507 -3.036 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.823 -2.153 -0.611 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.749 -2.584 -5.047 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.231 -2.224 -2.620 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.198 -2.446 -4.842 1.00 0.00 H new ATOM 620 N CYS A 42 -2.610 -0.106 1.636 1.00 0.00 N ATOM 621 CA CYS A 42 -1.968 0.097 2.917 1.00 0.00 C ATOM 622 C CYS A 42 -2.943 -0.189 4.052 1.00 0.00 C ATOM 623 O CYS A 42 -4.158 -0.074 3.879 1.00 0.00 O ATOM 624 CB CYS A 42 -1.467 1.536 2.980 1.00 0.00 C ATOM 625 SG CYS A 42 -0.486 2.039 1.523 1.00 0.00 S ATOM 0 H CYS A 42 -3.281 0.618 1.379 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.127 -0.588 3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.322 2.205 3.079 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.859 1.661 3.876 1.00 0.00 H new ATOM 630 N THR A 43 -2.406 -0.584 5.201 1.00 0.00 N ATOM 631 CA THR A 43 -3.227 -0.920 6.352 1.00 0.00 C ATOM 632 C THR A 43 -3.145 0.149 7.427 1.00 0.00 C ATOM 633 O THR A 43 -2.066 0.663 7.739 1.00 0.00 O ATOM 634 CB THR A 43 -2.785 -2.266 6.923 1.00 0.00 C ATOM 635 OG1 THR A 43 -1.390 -2.268 7.184 1.00 0.00 O ATOM 636 CG2 THR A 43 -3.087 -3.430 6.009 1.00 0.00 C ATOM 0 H THR A 43 -1.403 -0.679 5.358 1.00 0.00 H new ATOM 0 HA THR A 43 -4.264 -0.982 6.021 1.00 0.00 H new ATOM 0 HB THR A 43 -3.356 -2.392 7.843 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.127 -3.138 7.551 1.00 0.00 H new ATOM 0 HG21 THR A 43 -2.748 -4.355 6.474 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.161 -3.485 5.833 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.570 -3.291 5.059 1.00 0.00 H new ATOM 644 N GLN A 44 -4.304 0.483 7.980 1.00 0.00 N ATOM 645 CA GLN A 44 -4.403 1.494 9.020 1.00 0.00 C ATOM 646 C GLN A 44 -5.235 0.975 10.190 1.00 0.00 C ATOM 647 O GLN A 44 -6.123 0.131 10.013 1.00 0.00 O ATOM 648 CB GLN A 44 -5.022 2.773 8.440 1.00 0.00 C ATOM 649 CG GLN A 44 -5.081 3.941 9.416 1.00 0.00 C ATOM 650 CD GLN A 44 -5.660 5.196 8.788 1.00 0.00 C ATOM 651 OE1 GLN A 44 -6.820 5.222 8.381 1.00 0.00 O ATOM 652 NE2 GLN A 44 -4.849 6.243 8.691 1.00 0.00 N ATOM 0 H GLN A 44 -5.196 0.062 7.721 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.404 1.723 9.391 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.448 3.075 7.564 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.032 2.550 8.097 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.684 3.659 10.279 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.077 4.153 9.785 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.893 6.182 9.041 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.182 7.109 8.267 1.00 0.00 H new ATOM 661 N ASN A 45 -4.943 1.485 11.381 1.00 0.00 N ATOM 662 CA ASN A 45 -5.661 1.085 12.585 1.00 0.00 C ATOM 663 C ASN A 45 -7.089 1.637 12.564 1.00 0.00 C ATOM 664 O ASN A 45 -7.294 2.833 12.350 1.00 0.00 O ATOM 665 CB ASN A 45 -4.912 1.578 13.829 1.00 0.00 C ATOM 666 CG ASN A 45 -3.511 1.001 13.940 1.00 0.00 C ATOM 667 OD1 ASN A 45 -3.332 -0.211 14.020 1.00 0.00 O ATOM 668 ND2 ASN A 45 -2.507 1.867 13.946 1.00 0.00 N ATOM 0 H ASN A 45 -4.212 2.178 11.539 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.716 -0.003 12.617 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.851 2.666 13.803 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.481 1.312 14.720 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.546 1.533 14.019 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.696 2.867 13.878 1.00 0.00 H new ATOM 675 N CYS A 46 -8.072 0.759 12.772 1.00 0.00 N ATOM 676 CA CYS A 46 -9.482 1.161 12.763 1.00 0.00 C ATOM 677 C CYS A 46 -10.356 0.183 13.551 1.00 0.00 C ATOM 678 O CYS A 46 -11.456 0.595 13.976 1.00 0.00 O ATOM 679 CB CYS A 46 -9.994 1.260 11.325 1.00 0.00 C ATOM 680 SG CYS A 46 -9.896 -0.304 10.395 1.00 0.00 S ATOM 681 OXT CYS A 46 -9.944 -0.987 13.728 1.00 0.00 O ATOM 0 H CYS A 46 -7.919 -0.234 12.949 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.546 2.137 13.245 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.031 1.597 11.341 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.420 2.021 10.797 1.00 0.00 H new TER 686 CYS A 46