USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 355 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+ -178:sc= 0 (180deg=-0.00963) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0767 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -22:sc= 0.656 USER MOD Single : A 21 ASN : amide:sc= -4.53! C(o=-4.5!,f=-7.5!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 179:sc=0.000718 (180deg=0.000676) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.253) USER MOD Single : A 46 SER OG : rot 180:sc= -0.0175 USER MOD Single : A 47 GLN : amide:sc= -0.09 K(o=-0.09,f=-1.3!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.024 -33.274 7.201 1.00 0.00 N ATOM 2 CA GLY A 1 -10.120 -33.685 6.342 1.00 0.00 C ATOM 3 C GLY A 1 -9.873 -33.349 4.885 1.00 0.00 C ATOM 4 O GLY A 1 -10.122 -34.169 4.001 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.226 -33.556 8.181 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.145 -33.730 6.884 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.915 -32.241 7.154 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.273 -34.759 6.443 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.038 -33.200 6.673 1.00 0.00 H new ATOM 8 N SER A 2 -9.382 -32.140 4.633 1.00 0.00 N ATOM 9 CA SER A 2 -9.107 -31.695 3.272 1.00 0.00 C ATOM 10 C SER A 2 -8.134 -32.643 2.578 1.00 0.00 C ATOM 11 O SER A 2 -7.229 -33.192 3.206 1.00 0.00 O ATOM 12 CB SER A 2 -8.534 -30.276 3.283 1.00 0.00 C ATOM 13 OG SER A 2 -9.539 -29.323 3.584 1.00 0.00 O ATOM 0 H SER A 2 -9.166 -31.451 5.354 1.00 0.00 H new ATOM 0 HA SER A 2 -10.046 -31.696 2.718 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.733 -30.209 4.019 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.094 -30.051 2.312 1.00 0.00 H new ATOM 0 HG SER A 2 -9.148 -28.425 3.587 1.00 0.00 H new ATOM 19 N SER A 3 -8.327 -32.830 1.276 1.00 0.00 N ATOM 20 CA SER A 3 -7.470 -33.714 0.495 1.00 0.00 C ATOM 21 C SER A 3 -6.321 -32.936 -0.140 1.00 0.00 C ATOM 22 O SER A 3 -5.172 -33.377 -0.120 1.00 0.00 O ATOM 23 CB SER A 3 -8.284 -34.420 -0.591 1.00 0.00 C ATOM 24 OG SER A 3 -8.731 -33.500 -1.572 1.00 0.00 O ATOM 0 H SER A 3 -9.070 -32.381 0.740 1.00 0.00 H new ATOM 0 HA SER A 3 -7.051 -34.461 1.169 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.675 -35.192 -1.062 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.141 -34.921 -0.140 1.00 0.00 H new ATOM 0 HG SER A 3 -9.247 -33.976 -2.256 1.00 0.00 H new ATOM 30 N GLY A 4 -6.640 -31.774 -0.702 1.00 0.00 N ATOM 31 CA GLY A 4 -5.625 -30.952 -1.335 1.00 0.00 C ATOM 32 C GLY A 4 -4.939 -30.022 -0.355 1.00 0.00 C ATOM 33 O GLY A 4 -5.180 -30.091 0.850 1.00 0.00 O ATOM 0 H GLY A 4 -7.583 -31.387 -0.730 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.880 -31.596 -1.803 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.082 -30.364 -2.130 1.00 0.00 H new ATOM 37 N SER A 5 -4.079 -29.150 -0.872 1.00 0.00 N ATOM 38 CA SER A 5 -3.350 -28.206 -0.033 1.00 0.00 C ATOM 39 C SER A 5 -4.267 -27.083 0.444 1.00 0.00 C ATOM 40 O SER A 5 -5.126 -26.610 -0.301 1.00 0.00 O ATOM 41 CB SER A 5 -2.164 -27.619 -0.800 1.00 0.00 C ATOM 42 OG SER A 5 -1.116 -28.565 -0.920 1.00 0.00 O ATOM 0 H SER A 5 -3.870 -29.078 -1.868 1.00 0.00 H new ATOM 0 HA SER A 5 -2.979 -28.745 0.839 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.488 -27.303 -1.792 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.799 -26.730 -0.286 1.00 0.00 H new ATOM 0 HG SER A 5 -0.370 -28.166 -1.416 1.00 0.00 H new ATOM 48 N SER A 6 -4.078 -26.662 1.690 1.00 0.00 N ATOM 49 CA SER A 6 -4.890 -25.598 2.269 1.00 0.00 C ATOM 50 C SER A 6 -4.473 -24.237 1.720 1.00 0.00 C ATOM 51 O SER A 6 -5.282 -23.516 1.137 1.00 0.00 O ATOM 52 CB SER A 6 -4.765 -25.605 3.794 1.00 0.00 C ATOM 53 OG SER A 6 -5.564 -26.626 4.366 1.00 0.00 O ATOM 0 H SER A 6 -3.370 -27.041 2.318 1.00 0.00 H new ATOM 0 HA SER A 6 -5.930 -25.778 1.996 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.723 -25.754 4.076 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.068 -24.636 4.191 1.00 0.00 H new ATOM 0 HG SER A 6 -5.466 -26.611 5.341 1.00 0.00 H new ATOM 59 N GLY A 7 -3.203 -23.892 1.911 1.00 0.00 N ATOM 60 CA GLY A 7 -2.700 -22.619 1.429 1.00 0.00 C ATOM 61 C GLY A 7 -1.659 -22.019 2.354 1.00 0.00 C ATOM 62 O GLY A 7 -1.225 -22.662 3.310 1.00 0.00 O ATOM 0 H GLY A 7 -2.514 -24.471 2.391 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.266 -22.755 0.438 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.530 -21.921 1.320 1.00 0.00 H new ATOM 66 N ASP A 8 -1.258 -20.786 2.070 1.00 0.00 N ATOM 67 CA ASP A 8 -0.261 -20.099 2.883 1.00 0.00 C ATOM 68 C ASP A 8 -0.752 -18.714 3.291 1.00 0.00 C ATOM 69 O ASP A 8 -1.661 -18.161 2.673 1.00 0.00 O ATOM 70 CB ASP A 8 1.059 -19.981 2.119 1.00 0.00 C ATOM 71 CG ASP A 8 0.925 -19.149 0.859 1.00 0.00 C ATOM 72 OD1 ASP A 8 0.011 -18.300 0.803 1.00 0.00 O ATOM 73 OD2 ASP A 8 1.734 -19.347 -0.072 1.00 0.00 O ATOM 0 H ASP A 8 -1.608 -20.241 1.282 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.098 -20.687 3.786 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.812 -19.534 2.768 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.414 -20.978 1.857 1.00 0.00 H new ATOM 78 N GLU A 9 -0.146 -18.160 4.337 1.00 0.00 N ATOM 79 CA GLU A 9 -0.524 -16.841 4.828 1.00 0.00 C ATOM 80 C GLU A 9 0.397 -15.764 4.260 1.00 0.00 C ATOM 81 O GLU A 9 1.573 -15.690 4.612 1.00 0.00 O ATOM 82 CB GLU A 9 -0.481 -16.809 6.357 1.00 0.00 C ATOM 83 CG GLU A 9 -1.100 -15.559 6.958 1.00 0.00 C ATOM 84 CD GLU A 9 -2.404 -15.173 6.287 1.00 0.00 C ATOM 85 OE1 GLU A 9 -2.356 -14.658 5.150 1.00 0.00 O ATOM 86 OE2 GLU A 9 -3.472 -15.385 6.899 1.00 0.00 O ATOM 0 H GLU A 9 0.608 -18.605 4.860 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.542 -16.637 4.496 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.002 -17.684 6.745 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.556 -16.884 6.684 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.277 -15.721 8.021 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.394 -14.733 6.875 1.00 0.00 H new ATOM 93 N GLY A 10 -0.148 -14.932 3.378 1.00 0.00 N ATOM 94 CA GLY A 10 0.638 -13.872 2.774 1.00 0.00 C ATOM 95 C GLY A 10 0.155 -13.512 1.383 1.00 0.00 C ATOM 96 O GLY A 10 0.829 -13.793 0.393 1.00 0.00 O ATOM 0 H GLY A 10 -1.120 -14.973 3.071 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.598 -12.987 3.409 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.682 -14.182 2.724 1.00 0.00 H new ATOM 100 N TYR A 11 -1.016 -12.890 1.308 1.00 0.00 N ATOM 101 CA TYR A 11 -1.591 -12.495 0.028 1.00 0.00 C ATOM 102 C TYR A 11 -2.667 -11.430 0.219 1.00 0.00 C ATOM 103 O TYR A 11 -3.298 -11.352 1.273 1.00 0.00 O ATOM 104 CB TYR A 11 -2.182 -13.711 -0.687 1.00 0.00 C ATOM 105 CG TYR A 11 -3.581 -14.060 -0.231 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.692 -13.466 -0.816 1.00 0.00 C ATOM 107 CD2 TYR A 11 -3.792 -14.985 0.784 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.972 -13.781 -0.403 1.00 0.00 C ATOM 109 CE2 TYR A 11 -5.068 -15.307 1.203 1.00 0.00 C ATOM 110 CZ TYR A 11 -6.155 -14.702 0.607 1.00 0.00 C ATOM 111 OH TYR A 11 -7.428 -15.020 1.021 1.00 0.00 O ATOM 0 H TYR A 11 -1.586 -12.648 2.119 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.794 -12.074 -0.585 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.196 -13.520 -1.760 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.531 -14.570 -0.524 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.553 -12.745 -1.608 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.944 -15.460 1.253 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.825 -13.309 -0.868 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.214 -16.029 1.993 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.382 -15.685 1.739 1.00 0.00 H new ATOM 121 N TRP A 12 -2.871 -10.614 -0.809 1.00 0.00 N ATOM 122 CA TRP A 12 -3.871 -9.553 -0.756 1.00 0.00 C ATOM 123 C TRP A 12 -4.839 -9.659 -1.928 1.00 0.00 C ATOM 124 O TRP A 12 -4.437 -9.961 -3.052 1.00 0.00 O ATOM 125 CB TRP A 12 -3.192 -8.183 -0.761 1.00 0.00 C ATOM 126 CG TRP A 12 -2.197 -8.017 -1.870 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.934 -8.533 -1.922 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.384 -7.284 -3.086 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.323 -8.165 -3.097 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.192 -7.399 -3.828 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.441 -6.543 -3.620 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.031 -6.799 -5.075 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.280 -5.949 -4.857 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.083 -6.080 -5.574 1.00 0.00 C ATOM 0 H TRP A 12 -2.358 -10.666 -1.689 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.436 -9.666 0.169 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.954 -7.408 -0.847 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.689 -8.031 0.194 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.481 -9.141 -1.153 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.623 -8.421 -3.379 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.368 -6.436 -3.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.109 -6.898 -5.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.091 -5.374 -5.279 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.989 -5.604 -6.539 1.00 0.00 H new ATOM 145 N ASP A 13 -6.116 -9.409 -1.660 1.00 0.00 N ATOM 146 CA ASP A 13 -7.142 -9.475 -2.694 1.00 0.00 C ATOM 147 C ASP A 13 -7.165 -8.192 -3.520 1.00 0.00 C ATOM 148 O ASP A 13 -7.011 -7.094 -2.984 1.00 0.00 O ATOM 149 CB ASP A 13 -8.515 -9.717 -2.066 1.00 0.00 C ATOM 150 CG ASP A 13 -9.099 -8.461 -1.449 1.00 0.00 C ATOM 151 OD1 ASP A 13 -9.603 -7.606 -2.208 1.00 0.00 O ATOM 152 OD2 ASP A 13 -9.053 -8.333 -0.208 1.00 0.00 O ATOM 0 H ASP A 13 -6.465 -9.159 -0.735 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.903 -10.307 -3.356 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.198 -10.096 -2.827 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.430 -10.489 -1.301 1.00 0.00 H new ATOM 157 N CYS A 14 -7.357 -8.339 -4.826 1.00 0.00 N ATOM 158 CA CYS A 14 -7.399 -7.193 -5.727 1.00 0.00 C ATOM 159 C CYS A 14 -8.812 -6.622 -5.815 1.00 0.00 C ATOM 160 O CYS A 14 -9.783 -7.280 -5.442 1.00 0.00 O ATOM 161 CB CYS A 14 -6.912 -7.595 -7.120 1.00 0.00 C ATOM 162 SG CYS A 14 -6.838 -6.216 -8.308 1.00 0.00 S ATOM 0 H CYS A 14 -7.486 -9.241 -5.285 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.739 -6.423 -5.327 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.920 -8.039 -7.033 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.573 -8.366 -7.516 1.00 0.00 H new ATOM 167 N SER A 15 -8.917 -5.394 -6.312 1.00 0.00 N ATOM 168 CA SER A 15 -10.210 -4.732 -6.446 1.00 0.00 C ATOM 169 C SER A 15 -10.591 -4.579 -7.915 1.00 0.00 C ATOM 170 O SER A 15 -11.769 -4.625 -8.271 1.00 0.00 O ATOM 171 CB SER A 15 -10.177 -3.360 -5.770 1.00 0.00 C ATOM 172 OG SER A 15 -10.470 -3.466 -4.388 1.00 0.00 O ATOM 0 H SER A 15 -8.123 -4.837 -6.628 1.00 0.00 H new ATOM 0 HA SER A 15 -10.961 -5.352 -5.956 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.194 -2.909 -5.903 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.899 -2.698 -6.248 1.00 0.00 H new ATOM 0 HG SER A 15 -10.441 -2.576 -3.978 1.00 0.00 H new ATOM 178 N VAL A 16 -9.586 -4.396 -8.765 1.00 0.00 N ATOM 179 CA VAL A 16 -9.814 -4.237 -10.197 1.00 0.00 C ATOM 180 C VAL A 16 -10.215 -5.559 -10.840 1.00 0.00 C ATOM 181 O VAL A 16 -11.334 -5.709 -11.333 1.00 0.00 O ATOM 182 CB VAL A 16 -8.561 -3.692 -10.908 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.795 -3.601 -12.408 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.172 -2.336 -10.337 1.00 0.00 C ATOM 0 H VAL A 16 -8.605 -4.354 -8.487 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.627 -3.520 -10.310 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.737 -4.384 -10.735 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.899 -3.214 -12.893 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.022 -4.592 -12.802 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.632 -2.932 -12.606 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.285 -1.966 -10.851 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.993 -1.633 -10.478 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.959 -2.437 -9.273 1.00 0.00 H new ATOM 194 N CYS A 17 -9.295 -6.518 -10.831 1.00 0.00 N ATOM 195 CA CYS A 17 -9.551 -7.830 -11.414 1.00 0.00 C ATOM 196 C CYS A 17 -9.817 -8.866 -10.325 1.00 0.00 C ATOM 197 O CYS A 17 -10.144 -10.017 -10.614 1.00 0.00 O ATOM 198 CB CYS A 17 -8.365 -8.270 -12.274 1.00 0.00 C ATOM 199 SG CYS A 17 -6.848 -8.616 -11.326 1.00 0.00 S ATOM 0 H CYS A 17 -8.365 -6.411 -10.426 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.438 -7.754 -12.043 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.645 -9.165 -12.830 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.153 -7.492 -13.007 1.00 0.00 H new ATOM 204 N THR A 18 -9.673 -8.448 -9.071 1.00 0.00 N ATOM 205 CA THR A 18 -9.896 -9.339 -7.939 1.00 0.00 C ATOM 206 C THR A 18 -9.030 -10.588 -8.043 1.00 0.00 C ATOM 207 O THR A 18 -9.422 -11.667 -7.599 1.00 0.00 O ATOM 208 CB THR A 18 -11.375 -9.760 -7.838 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.676 -10.733 -8.845 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.292 -8.557 -7.997 1.00 0.00 C ATOM 0 H THR A 18 -9.403 -7.499 -8.814 1.00 0.00 H new ATOM 0 HA THR A 18 -9.622 -8.784 -7.042 1.00 0.00 H new ATOM 0 HB THR A 18 -11.541 -10.194 -6.852 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.028 -10.658 -9.576 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.331 -8.879 -7.922 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.079 -7.831 -7.212 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.124 -8.098 -8.971 1.00 0.00 H new ATOM 218 N PHE A 19 -7.848 -10.436 -8.632 1.00 0.00 N ATOM 219 CA PHE A 19 -6.925 -11.553 -8.794 1.00 0.00 C ATOM 220 C PHE A 19 -6.110 -11.774 -7.524 1.00 0.00 C ATOM 221 O PHE A 19 -5.716 -10.821 -6.852 1.00 0.00 O ATOM 222 CB PHE A 19 -5.988 -11.300 -9.977 1.00 0.00 C ATOM 223 CG PHE A 19 -5.030 -12.427 -10.235 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.461 -13.595 -10.843 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.698 -12.319 -9.870 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.582 -14.635 -11.080 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.813 -13.355 -10.105 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.256 -14.514 -10.712 1.00 0.00 C ATOM 0 H PHE A 19 -7.507 -9.550 -9.005 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.511 -12.451 -8.989 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.585 -11.129 -10.873 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.421 -10.387 -9.793 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.496 -13.694 -11.135 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.347 -11.414 -9.396 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.931 -15.541 -11.552 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.777 -13.258 -9.815 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.567 -15.324 -10.899 1.00 0.00 H new ATOM 238 N ARG A 20 -5.861 -13.039 -7.200 1.00 0.00 N ATOM 239 CA ARG A 20 -5.095 -13.387 -6.010 1.00 0.00 C ATOM 240 C ARG A 20 -3.603 -13.164 -6.239 1.00 0.00 C ATOM 241 O ARG A 20 -2.964 -13.899 -6.990 1.00 0.00 O ATOM 242 CB ARG A 20 -5.350 -14.844 -5.621 1.00 0.00 C ATOM 243 CG ARG A 20 -4.966 -15.168 -4.186 1.00 0.00 C ATOM 244 CD ARG A 20 -5.062 -16.660 -3.907 1.00 0.00 C ATOM 245 NE ARG A 20 -6.393 -17.045 -3.445 1.00 0.00 N ATOM 246 CZ ARG A 20 -6.917 -18.251 -3.637 1.00 0.00 C ATOM 247 NH1 ARG A 20 -6.225 -19.183 -4.277 1.00 0.00 N ATOM 248 NH2 ARG A 20 -8.134 -18.526 -3.186 1.00 0.00 N ATOM 0 H ARG A 20 -6.179 -13.840 -7.746 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.421 -12.739 -5.197 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.406 -15.070 -5.765 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.790 -15.494 -6.294 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.949 -14.826 -3.994 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.619 -14.626 -3.502 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.818 -17.215 -4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.323 -16.937 -3.155 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.951 -16.350 -2.948 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.288 -18.975 -4.623 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.629 -20.108 -4.423 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.668 -17.811 -2.692 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.536 -19.452 -3.334 1.00 0.00 H new ATOM 262 N ASN A 21 -3.055 -12.144 -5.587 1.00 0.00 N ATOM 263 CA ASN A 21 -1.639 -11.823 -5.721 1.00 0.00 C ATOM 264 C ASN A 21 -0.879 -12.172 -4.444 1.00 0.00 C ATOM 265 O ASN A 21 -1.454 -12.205 -3.357 1.00 0.00 O ATOM 266 CB ASN A 21 -1.459 -10.339 -6.045 1.00 0.00 C ATOM 267 CG ASN A 21 -2.461 -9.845 -7.070 1.00 0.00 C ATOM 268 OD1 ASN A 21 -2.212 -9.902 -8.275 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.601 -9.357 -6.596 1.00 0.00 N ATOM 0 H ASN A 21 -3.570 -11.525 -4.960 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.233 -12.418 -6.539 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.562 -9.755 -5.130 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.449 -10.171 -6.419 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.313 -9.010 -7.238 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.765 -9.329 -5.590 1.00 0.00 H new ATOM 276 N SER A 22 0.417 -12.432 -4.586 1.00 0.00 N ATOM 277 CA SER A 22 1.255 -12.781 -3.445 1.00 0.00 C ATOM 278 C SER A 22 1.742 -11.528 -2.724 1.00 0.00 C ATOM 279 O SER A 22 2.121 -10.543 -3.356 1.00 0.00 O ATOM 280 CB SER A 22 2.452 -13.618 -3.902 1.00 0.00 C ATOM 281 OG SER A 22 2.059 -14.944 -4.210 1.00 0.00 O ATOM 0 H SER A 22 0.909 -12.408 -5.479 1.00 0.00 H new ATOM 0 HA SER A 22 0.654 -13.368 -2.750 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.908 -13.158 -4.778 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.210 -13.633 -3.119 1.00 0.00 H new ATOM 0 HG SER A 22 2.841 -15.458 -4.501 1.00 0.00 H new ATOM 287 N ALA A 23 1.728 -11.574 -1.396 1.00 0.00 N ATOM 288 CA ALA A 23 2.169 -10.444 -0.588 1.00 0.00 C ATOM 289 C ALA A 23 3.398 -9.779 -1.198 1.00 0.00 C ATOM 290 O ALA A 23 3.362 -8.605 -1.564 1.00 0.00 O ATOM 291 CB ALA A 23 2.463 -10.896 0.835 1.00 0.00 C ATOM 0 H ALA A 23 1.416 -12.382 -0.857 1.00 0.00 H new ATOM 0 HA ALA A 23 1.364 -9.709 -0.566 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.791 -10.042 1.427 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.560 -11.318 1.276 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.248 -11.652 0.822 1.00 0.00 H new ATOM 297 N GLU A 24 4.484 -10.538 -1.305 1.00 0.00 N ATOM 298 CA GLU A 24 5.725 -10.020 -1.870 1.00 0.00 C ATOM 299 C GLU A 24 5.439 -9.063 -3.024 1.00 0.00 C ATOM 300 O GLU A 24 5.971 -7.954 -3.070 1.00 0.00 O ATOM 301 CB GLU A 24 6.610 -11.171 -2.355 1.00 0.00 C ATOM 302 CG GLU A 24 8.090 -10.830 -2.382 1.00 0.00 C ATOM 303 CD GLU A 24 8.958 -12.027 -2.719 1.00 0.00 C ATOM 304 OE1 GLU A 24 9.272 -12.810 -1.797 1.00 0.00 O ATOM 305 OE2 GLU A 24 9.323 -12.182 -3.903 1.00 0.00 O ATOM 0 H GLU A 24 4.530 -11.513 -1.008 1.00 0.00 H new ATOM 0 HA GLU A 24 6.250 -9.472 -1.088 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.456 -12.034 -1.707 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.295 -11.464 -3.357 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.264 -10.042 -3.114 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.386 -10.433 -1.411 1.00 0.00 H new ATOM 312 N ALA A 25 4.595 -9.500 -3.953 1.00 0.00 N ATOM 313 CA ALA A 25 4.237 -8.682 -5.105 1.00 0.00 C ATOM 314 C ALA A 25 3.679 -7.332 -4.668 1.00 0.00 C ATOM 315 O ALA A 25 2.579 -7.252 -4.120 1.00 0.00 O ATOM 316 CB ALA A 25 3.230 -9.414 -5.979 1.00 0.00 C ATOM 0 H ALA A 25 4.147 -10.416 -3.930 1.00 0.00 H new ATOM 0 HA ALA A 25 5.141 -8.500 -5.686 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.971 -8.792 -6.836 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.665 -10.350 -6.329 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.331 -9.625 -5.400 1.00 0.00 H new ATOM 322 N PHE A 26 4.443 -6.273 -4.913 1.00 0.00 N ATOM 323 CA PHE A 26 4.025 -4.926 -4.543 1.00 0.00 C ATOM 324 C PHE A 26 2.659 -4.598 -5.138 1.00 0.00 C ATOM 325 O PHE A 26 1.776 -4.085 -4.451 1.00 0.00 O ATOM 326 CB PHE A 26 5.058 -3.901 -5.013 1.00 0.00 C ATOM 327 CG PHE A 26 4.514 -2.505 -5.115 1.00 0.00 C ATOM 328 CD1 PHE A 26 3.886 -1.911 -4.033 1.00 0.00 C ATOM 329 CD2 PHE A 26 4.631 -1.786 -6.294 1.00 0.00 C ATOM 330 CE1 PHE A 26 3.384 -0.626 -4.123 1.00 0.00 C ATOM 331 CE2 PHE A 26 4.132 -0.501 -6.390 1.00 0.00 C ATOM 332 CZ PHE A 26 3.507 0.079 -5.304 1.00 0.00 C ATOM 0 H PHE A 26 5.355 -6.322 -5.366 1.00 0.00 H new ATOM 0 HA PHE A 26 3.949 -4.882 -3.457 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.901 -3.904 -4.322 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.442 -4.205 -5.987 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.787 -2.458 -3.107 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.118 -2.235 -7.147 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.897 -0.175 -3.271 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.231 0.049 -7.314 1.00 0.00 H new ATOM 0 HZ PHE A 26 3.115 1.083 -5.378 1.00 0.00 H new ATOM 342 N LYS A 27 2.492 -4.897 -6.422 1.00 0.00 N ATOM 343 CA LYS A 27 1.235 -4.636 -7.112 1.00 0.00 C ATOM 344 C LYS A 27 0.628 -5.930 -7.646 1.00 0.00 C ATOM 345 O LYS A 27 1.214 -7.004 -7.510 1.00 0.00 O ATOM 346 CB LYS A 27 1.456 -3.651 -8.263 1.00 0.00 C ATOM 347 CG LYS A 27 2.410 -4.164 -9.328 1.00 0.00 C ATOM 348 CD LYS A 27 2.707 -3.100 -10.370 1.00 0.00 C ATOM 349 CE LYS A 27 3.038 -3.718 -11.720 1.00 0.00 C ATOM 350 NZ LYS A 27 4.476 -4.091 -11.822 1.00 0.00 N ATOM 0 H LYS A 27 3.213 -5.321 -7.006 1.00 0.00 H new ATOM 0 HA LYS A 27 0.540 -4.198 -6.395 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.495 -3.425 -8.726 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.844 -2.715 -7.860 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.340 -4.486 -8.860 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.978 -5.039 -9.813 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.846 -2.439 -10.472 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.543 -2.485 -10.036 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.421 -4.603 -11.875 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.789 -3.013 -12.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.661 -4.509 -12.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.064 -3.242 -11.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.708 -4.783 -11.081 1.00 0.00 H new ATOM 364 N CYS A 28 -0.548 -5.819 -8.255 1.00 0.00 N ATOM 365 CA CYS A 28 -1.234 -6.979 -8.810 1.00 0.00 C ATOM 366 C CYS A 28 -0.396 -7.634 -9.904 1.00 0.00 C ATOM 367 O CYS A 28 0.571 -7.051 -10.393 1.00 0.00 O ATOM 368 CB CYS A 28 -2.597 -6.571 -9.372 1.00 0.00 C ATOM 369 SG CYS A 28 -3.815 -7.925 -9.427 1.00 0.00 S ATOM 0 H CYS A 28 -1.046 -4.937 -8.376 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.381 -7.702 -8.007 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.999 -5.759 -8.766 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.460 -6.179 -10.380 1.00 0.00 H new ATOM 374 N MET A 29 -0.775 -8.850 -10.284 1.00 0.00 N ATOM 375 CA MET A 29 -0.060 -9.584 -11.321 1.00 0.00 C ATOM 376 C MET A 29 -0.892 -9.672 -12.597 1.00 0.00 C ATOM 377 O MET A 29 -0.351 -9.666 -13.702 1.00 0.00 O ATOM 378 CB MET A 29 0.292 -10.990 -10.831 1.00 0.00 C ATOM 379 CG MET A 29 1.438 -11.632 -11.597 1.00 0.00 C ATOM 380 SD MET A 29 2.287 -12.903 -10.640 1.00 0.00 S ATOM 381 CE MET A 29 3.599 -11.942 -9.890 1.00 0.00 C ATOM 0 H MET A 29 -1.573 -9.348 -9.889 1.00 0.00 H new ATOM 0 HA MET A 29 0.860 -9.044 -11.544 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.554 -10.942 -9.774 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.590 -11.626 -10.913 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.054 -12.072 -12.517 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.153 -10.862 -11.886 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.213 -12.590 -9.265 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.217 -11.499 -10.671 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.166 -11.151 -9.277 1.00 0.00 H new ATOM 391 N MET A 30 -2.208 -9.754 -12.435 1.00 0.00 N ATOM 392 CA MET A 30 -3.114 -9.843 -13.575 1.00 0.00 C ATOM 393 C MET A 30 -3.280 -8.482 -14.243 1.00 0.00 C ATOM 394 O MET A 30 -2.854 -8.281 -15.381 1.00 0.00 O ATOM 395 CB MET A 30 -4.477 -10.376 -13.130 1.00 0.00 C ATOM 396 CG MET A 30 -5.630 -9.895 -13.997 1.00 0.00 C ATOM 397 SD MET A 30 -5.448 -10.378 -15.724 1.00 0.00 S ATOM 398 CE MET A 30 -7.024 -11.177 -16.019 1.00 0.00 C ATOM 0 H MET A 30 -2.671 -9.761 -11.526 1.00 0.00 H new ATOM 0 HA MET A 30 -2.682 -10.534 -14.299 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.454 -11.466 -13.143 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.658 -10.073 -12.099 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.565 -10.298 -13.608 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.699 -8.809 -13.933 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.065 -11.532 -17.049 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.136 -12.022 -15.339 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.831 -10.464 -15.848 1.00 0.00 H new ATOM 408 N CYS A 31 -3.903 -7.549 -13.530 1.00 0.00 N ATOM 409 CA CYS A 31 -4.127 -6.207 -14.054 1.00 0.00 C ATOM 410 C CYS A 31 -2.953 -5.291 -13.722 1.00 0.00 C ATOM 411 O CYS A 31 -2.750 -4.265 -14.371 1.00 0.00 O ATOM 412 CB CYS A 31 -5.421 -5.624 -13.484 1.00 0.00 C ATOM 413 SG CYS A 31 -5.334 -5.216 -11.710 1.00 0.00 S ATOM 0 H CYS A 31 -4.262 -7.698 -12.587 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.215 -6.277 -15.138 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.677 -4.723 -14.041 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.229 -6.338 -13.643 1.00 0.00 H new ATOM 418 N ASP A 32 -2.183 -5.669 -12.708 1.00 0.00 N ATOM 419 CA ASP A 32 -1.028 -4.883 -12.289 1.00 0.00 C ATOM 420 C ASP A 32 -1.463 -3.525 -11.746 1.00 0.00 C ATOM 421 O ASP A 32 -0.914 -2.490 -12.121 1.00 0.00 O ATOM 422 CB ASP A 32 -0.063 -4.692 -13.461 1.00 0.00 C ATOM 423 CG ASP A 32 0.394 -6.009 -14.055 1.00 0.00 C ATOM 424 OD1 ASP A 32 -0.365 -6.595 -14.854 1.00 0.00 O ATOM 425 OD2 ASP A 32 1.512 -6.455 -13.720 1.00 0.00 O ATOM 0 H ASP A 32 -2.338 -6.516 -12.160 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.519 -5.426 -11.493 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.549 -4.097 -14.234 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.806 -4.128 -13.124 1.00 0.00 H new ATOM 430 N VAL A 33 -2.454 -3.538 -10.860 1.00 0.00 N ATOM 431 CA VAL A 33 -2.963 -2.309 -10.264 1.00 0.00 C ATOM 432 C VAL A 33 -2.270 -2.012 -8.939 1.00 0.00 C ATOM 433 O VAL A 33 -1.845 -2.925 -8.231 1.00 0.00 O ATOM 434 CB VAL A 33 -4.483 -2.386 -10.030 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.802 -3.358 -8.905 1.00 0.00 C ATOM 436 CG2 VAL A 33 -5.046 -1.005 -9.728 1.00 0.00 C ATOM 0 H VAL A 33 -2.920 -4.387 -10.539 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.752 -1.505 -10.969 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.955 -2.755 -10.941 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.881 -3.399 -8.754 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.434 -4.350 -9.166 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.320 -3.023 -7.987 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.121 -1.078 -9.565 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.570 -0.606 -8.832 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.851 -0.340 -10.570 1.00 0.00 H new ATOM 446 N ARG A 34 -2.161 -0.730 -8.609 1.00 0.00 N ATOM 447 CA ARG A 34 -1.519 -0.312 -7.368 1.00 0.00 C ATOM 448 C ARG A 34 -2.331 -0.763 -6.157 1.00 0.00 C ATOM 449 O ARG A 34 -3.561 -0.716 -6.168 1.00 0.00 O ATOM 450 CB ARG A 34 -1.348 1.208 -7.343 1.00 0.00 C ATOM 451 CG ARG A 34 -2.647 1.963 -7.112 1.00 0.00 C ATOM 452 CD ARG A 34 -2.412 3.463 -7.027 1.00 0.00 C ATOM 453 NE ARG A 34 -1.776 3.987 -8.232 1.00 0.00 N ATOM 454 CZ ARG A 34 -1.916 5.239 -8.652 1.00 0.00 C ATOM 455 NH1 ARG A 34 -2.665 6.092 -7.967 1.00 0.00 N ATOM 456 NH2 ARG A 34 -1.305 5.641 -9.759 1.00 0.00 N ATOM 0 H ARG A 34 -2.509 0.038 -9.183 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.537 -0.782 -7.321 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.639 1.473 -6.558 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.912 1.532 -8.288 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.343 1.748 -7.923 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.113 1.614 -6.191 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.364 3.971 -6.870 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.786 3.683 -6.162 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.192 3.357 -8.782 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.136 5.787 -7.115 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.771 7.053 -8.292 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.727 4.988 -10.288 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.413 6.603 -10.081 1.00 0.00 H new ATOM 470 N LYS A 35 -1.634 -1.201 -5.114 1.00 0.00 N ATOM 471 CA LYS A 35 -2.288 -1.660 -3.895 1.00 0.00 C ATOM 472 C LYS A 35 -2.032 -0.694 -2.743 1.00 0.00 C ATOM 473 O LYS A 35 -2.902 -0.470 -1.902 1.00 0.00 O ATOM 474 CB LYS A 35 -1.792 -3.059 -3.521 1.00 0.00 C ATOM 475 CG LYS A 35 -0.502 -3.053 -2.718 1.00 0.00 C ATOM 476 CD LYS A 35 -0.250 -4.397 -2.057 1.00 0.00 C ATOM 477 CE LYS A 35 -0.915 -4.480 -0.692 1.00 0.00 C ATOM 478 NZ LYS A 35 -0.267 -5.499 0.180 1.00 0.00 N ATOM 0 H LYS A 35 -0.615 -1.248 -5.089 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.361 -1.699 -4.081 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.566 -3.568 -2.946 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.640 -3.637 -4.432 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.334 -2.806 -3.373 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.550 -2.275 -1.956 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.628 -5.195 -2.696 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.823 -4.556 -1.950 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.870 -3.505 -0.206 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.970 -4.726 -0.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.738 -5.513 1.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.347 -6.436 -0.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.737 -5.260 0.306 1.00 0.00 H new ATOM 492 N GLY A 36 -0.832 -0.122 -2.711 1.00 0.00 N ATOM 493 CA GLY A 36 -0.484 0.815 -1.659 1.00 0.00 C ATOM 494 C GLY A 36 -1.397 2.024 -1.634 1.00 0.00 C ATOM 495 O GLY A 36 -1.434 2.804 -2.587 1.00 0.00 O ATOM 0 H GLY A 36 -0.095 -0.291 -3.395 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -0.531 0.308 -0.695 1.00 0.00 H new ATOM 0 HA3 GLY A 36 0.546 1.144 -1.796 1.00 0.00 H new ATOM 499 N THR A 37 -2.139 2.181 -0.542 1.00 0.00 N ATOM 500 CA THR A 37 -3.059 3.303 -0.398 1.00 0.00 C ATOM 501 C THR A 37 -2.307 4.627 -0.336 1.00 0.00 C ATOM 502 O THR A 37 -2.574 5.541 -1.116 1.00 0.00 O ATOM 503 CB THR A 37 -3.927 3.159 0.866 1.00 0.00 C ATOM 504 OG1 THR A 37 -4.589 1.889 0.864 1.00 0.00 O ATOM 505 CG2 THR A 37 -4.958 4.274 0.945 1.00 0.00 C ATOM 0 H THR A 37 -2.121 1.545 0.256 1.00 0.00 H new ATOM 0 HA THR A 37 -3.705 3.296 -1.276 1.00 0.00 H new ATOM 0 HB THR A 37 -3.275 3.227 1.737 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.137 1.805 1.672 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.559 4.151 1.846 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.450 5.238 0.977 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.605 4.234 0.069 1.00 0.00 H new ATOM 513 N SER A 38 -1.364 4.723 0.596 1.00 0.00 N ATOM 514 CA SER A 38 -0.574 5.938 0.761 1.00 0.00 C ATOM 515 C SER A 38 0.691 5.884 -0.090 1.00 0.00 C ATOM 516 O SER A 38 1.153 4.807 -0.470 1.00 0.00 O ATOM 517 CB SER A 38 -0.204 6.134 2.233 1.00 0.00 C ATOM 518 OG SER A 38 -1.345 6.462 3.006 1.00 0.00 O ATOM 0 H SER A 38 -1.128 3.975 1.248 1.00 0.00 H new ATOM 0 HA SER A 38 -1.178 6.783 0.429 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.252 5.223 2.621 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.539 6.926 2.322 1.00 0.00 H new ATOM 0 HG SER A 38 -1.083 6.580 3.943 1.00 0.00 H new ATOM 524 N THR A 39 1.248 7.054 -0.387 1.00 0.00 N ATOM 525 CA THR A 39 2.458 7.142 -1.194 1.00 0.00 C ATOM 526 C THR A 39 3.597 6.345 -0.566 1.00 0.00 C ATOM 527 O THR A 39 4.198 5.489 -1.214 1.00 0.00 O ATOM 528 CB THR A 39 2.908 8.604 -1.374 1.00 0.00 C ATOM 529 OG1 THR A 39 1.852 9.373 -1.960 1.00 0.00 O ATOM 530 CG2 THR A 39 4.148 8.684 -2.252 1.00 0.00 C ATOM 0 H THR A 39 0.880 7.954 -0.080 1.00 0.00 H new ATOM 0 HA THR A 39 2.218 6.721 -2.170 1.00 0.00 H new ATOM 0 HB THR A 39 3.151 9.010 -0.392 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.145 10.302 -2.070 1.00 0.00 H new ATOM 0 HG21 THR A 39 4.447 9.726 -2.365 1.00 0.00 H new ATOM 0 HG22 THR A 39 4.959 8.122 -1.789 1.00 0.00 H new ATOM 0 HG23 THR A 39 3.928 8.262 -3.232 1.00 0.00 H new ATOM 538 N ARG A 40 3.886 6.633 0.699 1.00 0.00 N ATOM 539 CA ARG A 40 4.954 5.943 1.414 1.00 0.00 C ATOM 540 C ARG A 40 4.446 5.382 2.739 1.00 0.00 C ATOM 541 O ARG A 40 3.381 5.767 3.221 1.00 0.00 O ATOM 542 CB ARG A 40 6.125 6.894 1.665 1.00 0.00 C ATOM 543 CG ARG A 40 6.900 7.252 0.407 1.00 0.00 C ATOM 544 CD ARG A 40 7.994 6.236 0.118 1.00 0.00 C ATOM 545 NE ARG A 40 8.765 6.586 -1.071 1.00 0.00 N ATOM 546 CZ ARG A 40 9.432 5.699 -1.803 1.00 0.00 C ATOM 547 NH1 ARG A 40 9.420 4.417 -1.468 1.00 0.00 N ATOM 548 NH2 ARG A 40 10.111 6.096 -2.871 1.00 0.00 N ATOM 0 H ARG A 40 3.396 7.338 1.250 1.00 0.00 H new ATOM 0 HA ARG A 40 5.296 5.113 0.795 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.747 7.809 2.122 1.00 0.00 H new ATOM 0 HB3 ARG A 40 6.806 6.437 2.383 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.216 7.303 -0.440 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.342 8.242 0.520 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.662 6.169 0.977 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.547 5.251 -0.016 1.00 0.00 H new ATOM 0 HE ARG A 40 8.794 7.565 -1.356 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.898 4.109 -0.647 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.932 3.738 -2.031 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.122 7.082 -3.131 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.623 5.415 -3.432 1.00 0.00 H new ATOM 562 N LYS A 41 5.216 4.470 3.323 1.00 0.00 N ATOM 563 CA LYS A 41 4.846 3.856 4.593 1.00 0.00 C ATOM 564 C LYS A 41 6.055 3.747 5.517 1.00 0.00 C ATOM 565 O LYS A 41 7.200 3.655 5.072 1.00 0.00 O ATOM 566 CB LYS A 41 4.244 2.469 4.356 1.00 0.00 C ATOM 567 CG LYS A 41 5.270 1.421 3.961 1.00 0.00 C ATOM 568 CD LYS A 41 5.899 0.768 5.180 1.00 0.00 C ATOM 569 CE LYS A 41 5.171 -0.510 5.567 1.00 0.00 C ATOM 570 NZ LYS A 41 4.104 -0.257 6.574 1.00 0.00 N ATOM 0 H LYS A 41 6.100 4.140 2.937 1.00 0.00 H new ATOM 0 HA LYS A 41 4.101 4.491 5.072 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.735 2.143 5.263 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.488 2.539 3.574 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.794 0.659 3.344 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.048 1.883 3.353 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.946 0.543 4.974 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.881 1.466 6.017 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.731 -0.961 4.677 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.886 -1.228 5.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.794 -1.160 6.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.475 0.358 7.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.296 0.209 6.114 1.00 0.00 H new ATOM 584 N PRO A 42 5.798 3.754 6.833 1.00 0.00 N ATOM 585 CA PRO A 42 6.852 3.655 7.846 1.00 0.00 C ATOM 586 C PRO A 42 7.494 2.272 7.881 1.00 0.00 C ATOM 587 O PRO A 42 6.862 1.294 8.280 1.00 0.00 O ATOM 588 CB PRO A 42 6.112 3.933 9.157 1.00 0.00 C ATOM 589 CG PRO A 42 4.699 3.547 8.884 1.00 0.00 C ATOM 590 CD PRO A 42 4.457 3.861 7.433 1.00 0.00 C ATOM 0 HA PRO A 42 7.672 4.345 7.649 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.530 3.351 9.978 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.188 4.983 9.439 1.00 0.00 H new ATOM 0 HG2 PRO A 42 4.538 2.488 9.086 1.00 0.00 H new ATOM 0 HG3 PRO A 42 4.012 4.102 9.523 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.757 3.158 6.981 1.00 0.00 H new ATOM 0 HD3 PRO A 42 4.037 4.858 7.302 1.00 0.00 H new ATOM 598 N ARG A 43 8.753 2.199 7.461 1.00 0.00 N ATOM 599 CA ARG A 43 9.480 0.935 7.443 1.00 0.00 C ATOM 600 C ARG A 43 9.488 0.293 8.827 1.00 0.00 C ATOM 601 O ARG A 43 9.488 0.973 9.854 1.00 0.00 O ATOM 602 CB ARG A 43 10.916 1.155 6.962 1.00 0.00 C ATOM 603 CG ARG A 43 11.014 1.557 5.500 1.00 0.00 C ATOM 604 CD ARG A 43 12.455 1.546 5.014 1.00 0.00 C ATOM 605 NE ARG A 43 13.193 2.722 5.467 1.00 0.00 N ATOM 606 CZ ARG A 43 14.519 2.781 5.520 1.00 0.00 C ATOM 607 NH1 ARG A 43 15.248 1.738 5.149 1.00 0.00 N ATOM 608 NH2 ARG A 43 15.119 3.886 5.943 1.00 0.00 N ATOM 0 H ARG A 43 9.290 3.000 7.129 1.00 0.00 H new ATOM 0 HA ARG A 43 8.972 0.262 6.752 1.00 0.00 H new ATOM 0 HB2 ARG A 43 11.381 1.928 7.574 1.00 0.00 H new ATOM 0 HB3 ARG A 43 11.486 0.239 7.117 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.419 0.874 4.893 1.00 0.00 H new ATOM 0 HG3 ARG A 43 10.591 2.553 5.366 1.00 0.00 H new ATOM 0 HD2 ARG A 43 12.952 0.645 5.373 1.00 0.00 H new ATOM 0 HD3 ARG A 43 12.470 1.505 3.925 1.00 0.00 H new ATOM 0 HE ARG A 43 12.662 3.542 5.758 1.00 0.00 H new ATOM 0 HH11 ARG A 43 14.791 0.887 4.822 1.00 0.00 H new ATOM 0 HH12 ARG A 43 16.266 1.787 5.191 1.00 0.00 H new ATOM 0 HH21 ARG A 43 14.562 4.692 6.228 1.00 0.00 H new ATOM 0 HH22 ARG A 43 16.137 3.930 5.983 1.00 0.00 H new ATOM 622 N PRO A 44 9.495 -1.048 8.858 1.00 0.00 N ATOM 623 CA PRO A 44 9.503 -1.811 10.109 1.00 0.00 C ATOM 624 C PRO A 44 10.829 -1.690 10.853 1.00 0.00 C ATOM 625 O PRO A 44 11.725 -0.959 10.431 1.00 0.00 O ATOM 626 CB PRO A 44 9.279 -3.253 9.647 1.00 0.00 C ATOM 627 CG PRO A 44 9.781 -3.283 8.244 1.00 0.00 C ATOM 628 CD PRO A 44 9.495 -1.922 7.673 1.00 0.00 C ATOM 0 HA PRO A 44 8.750 -1.452 10.810 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.820 -3.959 10.277 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.225 -3.525 9.696 1.00 0.00 H new ATOM 0 HG2 PRO A 44 10.849 -3.501 8.216 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.281 -4.061 7.667 1.00 0.00 H new ATOM 0 HD2 PRO A 44 10.255 -1.621 6.952 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.536 -1.897 7.155 1.00 0.00 H new ATOM 636 N VAL A 45 10.947 -2.412 11.963 1.00 0.00 N ATOM 637 CA VAL A 45 12.165 -2.386 12.765 1.00 0.00 C ATOM 638 C VAL A 45 12.956 -3.680 12.605 1.00 0.00 C ATOM 639 O VAL A 45 12.392 -4.773 12.642 1.00 0.00 O ATOM 640 CB VAL A 45 11.849 -2.172 14.257 1.00 0.00 C ATOM 641 CG1 VAL A 45 11.186 -0.821 14.474 1.00 0.00 C ATOM 642 CG2 VAL A 45 10.970 -3.297 14.782 1.00 0.00 C ATOM 0 H VAL A 45 10.215 -3.022 12.327 1.00 0.00 H new ATOM 0 HA VAL A 45 12.764 -1.550 12.404 1.00 0.00 H new ATOM 0 HB VAL A 45 12.786 -2.184 14.814 1.00 0.00 H new ATOM 0 HG11 VAL A 45 10.970 -0.688 15.534 1.00 0.00 H new ATOM 0 HG12 VAL A 45 11.855 -0.029 14.137 1.00 0.00 H new ATOM 0 HG13 VAL A 45 10.257 -0.776 13.906 1.00 0.00 H new ATOM 0 HG21 VAL A 45 10.757 -3.130 15.838 1.00 0.00 H new ATOM 0 HG22 VAL A 45 10.035 -3.320 14.222 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.488 -4.249 14.663 1.00 0.00 H new ATOM 652 N SER A 46 14.266 -3.547 12.426 1.00 0.00 N ATOM 653 CA SER A 46 15.136 -4.706 12.257 1.00 0.00 C ATOM 654 C SER A 46 15.513 -5.304 13.608 1.00 0.00 C ATOM 655 O SER A 46 15.158 -4.767 14.657 1.00 0.00 O ATOM 656 CB SER A 46 16.399 -4.313 11.489 1.00 0.00 C ATOM 657 OG SER A 46 17.095 -5.460 11.032 1.00 0.00 O ATOM 0 H SER A 46 14.749 -2.649 12.394 1.00 0.00 H new ATOM 0 HA SER A 46 14.592 -5.459 11.686 1.00 0.00 H new ATOM 0 HB2 SER A 46 16.131 -3.684 10.640 1.00 0.00 H new ATOM 0 HB3 SER A 46 17.050 -3.721 12.132 1.00 0.00 H new ATOM 0 HG SER A 46 17.897 -5.182 10.543 1.00 0.00 H new ATOM 663 N GLN A 47 16.235 -6.419 13.574 1.00 0.00 N ATOM 664 CA GLN A 47 16.661 -7.091 14.796 1.00 0.00 C ATOM 665 C GLN A 47 18.032 -6.595 15.241 1.00 0.00 C ATOM 666 O GLN A 47 18.857 -6.199 14.418 1.00 0.00 O ATOM 667 CB GLN A 47 16.697 -8.606 14.584 1.00 0.00 C ATOM 668 CG GLN A 47 15.319 -9.239 14.477 1.00 0.00 C ATOM 669 CD GLN A 47 14.712 -9.547 15.831 1.00 0.00 C ATOM 670 OE1 GLN A 47 15.424 -9.846 16.790 1.00 0.00 O ATOM 671 NE2 GLN A 47 13.389 -9.474 15.918 1.00 0.00 N ATOM 0 H GLN A 47 16.537 -6.876 12.714 1.00 0.00 H new ATOM 0 HA GLN A 47 15.940 -6.858 15.579 1.00 0.00 H new ATOM 0 HB2 GLN A 47 17.259 -8.824 13.676 1.00 0.00 H new ATOM 0 HB3 GLN A 47 17.236 -9.067 15.411 1.00 0.00 H new ATOM 0 HG2 GLN A 47 14.657 -8.568 13.930 1.00 0.00 H new ATOM 0 HG3 GLN A 47 15.390 -10.159 13.897 1.00 0.00 H new ATOM 0 HE21 GLN A 47 12.837 -9.222 15.098 1.00 0.00 H new ATOM 0 HE22 GLN A 47 12.925 -9.669 16.805 1.00 0.00 H new ATOM 680 N SER A 48 18.269 -6.619 16.549 1.00 0.00 N ATOM 681 CA SER A 48 19.540 -6.167 17.104 1.00 0.00 C ATOM 682 C SER A 48 20.706 -6.932 16.485 1.00 0.00 C ATOM 683 O SER A 48 20.575 -8.101 16.125 1.00 0.00 O ATOM 684 CB SER A 48 19.548 -6.344 18.624 1.00 0.00 C ATOM 685 OG SER A 48 20.834 -6.085 19.160 1.00 0.00 O ATOM 0 H SER A 48 17.598 -6.946 17.244 1.00 0.00 H new ATOM 0 HA SER A 48 19.656 -5.109 16.868 1.00 0.00 H new ATOM 0 HB2 SER A 48 18.820 -5.670 19.076 1.00 0.00 H new ATOM 0 HB3 SER A 48 19.243 -7.359 18.877 1.00 0.00 H new ATOM 0 HG SER A 48 20.813 -6.203 20.133 1.00 0.00 H new ATOM 691 N GLY A 49 21.847 -6.261 16.363 1.00 0.00 N ATOM 692 CA GLY A 49 23.020 -6.892 15.787 1.00 0.00 C ATOM 693 C GLY A 49 23.310 -6.403 14.382 1.00 0.00 C ATOM 694 O GLY A 49 22.427 -5.913 13.678 1.00 0.00 O ATOM 0 H GLY A 49 21.980 -5.292 16.653 1.00 0.00 H new ATOM 0 HA2 GLY A 49 23.884 -6.695 16.422 1.00 0.00 H new ATOM 0 HA3 GLY A 49 22.876 -7.972 15.770 1.00 0.00 H new ATOM 698 N PRO A 50 24.575 -6.534 13.954 1.00 0.00 N ATOM 699 CA PRO A 50 25.008 -6.107 12.621 1.00 0.00 C ATOM 700 C PRO A 50 24.440 -6.991 11.516 1.00 0.00 C ATOM 701 O PRO A 50 24.418 -8.216 11.637 1.00 0.00 O ATOM 702 CB PRO A 50 26.531 -6.242 12.683 1.00 0.00 C ATOM 703 CG PRO A 50 26.778 -7.274 13.728 1.00 0.00 C ATOM 704 CD PRO A 50 25.679 -7.110 14.740 1.00 0.00 C ATOM 0 HA PRO A 50 24.665 -5.100 12.384 1.00 0.00 H new ATOM 0 HB2 PRO A 50 26.941 -6.548 11.720 1.00 0.00 H new ATOM 0 HB3 PRO A 50 27.002 -5.294 12.944 1.00 0.00 H new ATOM 0 HG2 PRO A 50 26.766 -8.275 13.298 1.00 0.00 H new ATOM 0 HG3 PRO A 50 27.756 -7.137 14.189 1.00 0.00 H new ATOM 0 HD2 PRO A 50 25.399 -8.064 15.187 1.00 0.00 H new ATOM 0 HD3 PRO A 50 25.978 -6.451 15.555 1.00 0.00 H new ATOM 712 N SER A 51 23.980 -6.362 10.439 1.00 0.00 N ATOM 713 CA SER A 51 23.408 -7.092 9.313 1.00 0.00 C ATOM 714 C SER A 51 24.504 -7.590 8.375 1.00 0.00 C ATOM 715 O SER A 51 24.412 -8.685 7.821 1.00 0.00 O ATOM 716 CB SER A 51 22.429 -6.202 8.545 1.00 0.00 C ATOM 717 OG SER A 51 23.056 -5.006 8.117 1.00 0.00 O ATOM 0 H SER A 51 23.992 -5.349 10.322 1.00 0.00 H new ATOM 0 HA SER A 51 22.871 -7.955 9.707 1.00 0.00 H new ATOM 0 HB2 SER A 51 22.042 -6.743 7.681 1.00 0.00 H new ATOM 0 HB3 SER A 51 21.576 -5.962 9.180 1.00 0.00 H new ATOM 0 HG SER A 51 22.410 -4.455 7.627 1.00 0.00 H new ATOM 723 N SER A 52 25.541 -6.776 8.203 1.00 0.00 N ATOM 724 CA SER A 52 26.654 -7.131 7.330 1.00 0.00 C ATOM 725 C SER A 52 27.969 -6.581 7.875 1.00 0.00 C ATOM 726 O SER A 52 27.986 -5.845 8.860 1.00 0.00 O ATOM 727 CB SER A 52 26.411 -6.596 5.917 1.00 0.00 C ATOM 728 OG SER A 52 25.324 -7.262 5.299 1.00 0.00 O ATOM 0 H SER A 52 25.634 -5.867 8.656 1.00 0.00 H new ATOM 0 HA SER A 52 26.723 -8.218 7.293 1.00 0.00 H new ATOM 0 HB2 SER A 52 26.209 -5.526 5.960 1.00 0.00 H new ATOM 0 HB3 SER A 52 27.311 -6.727 5.316 1.00 0.00 H new ATOM 0 HG SER A 52 25.188 -6.901 4.398 1.00 0.00 H new ATOM 734 N GLY A 53 29.070 -6.946 7.225 1.00 0.00 N ATOM 735 CA GLY A 53 30.375 -6.482 7.658 1.00 0.00 C ATOM 736 C GLY A 53 31.476 -6.860 6.688 1.00 0.00 C ATOM 737 O GLY A 53 32.602 -6.392 6.848 1.00 0.00 O ATOM 0 H GLY A 53 29.081 -7.555 6.407 1.00 0.00 H new ATOM 0 HA2 GLY A 53 30.352 -5.398 7.772 1.00 0.00 H new ATOM 0 HA3 GLY A 53 30.599 -6.901 8.639 1.00 0.00 H new TER 741 GLY A 53 HETATM 742 ZN ZN A 201 -5.778 -6.945 -10.276 1.00 0.00 ZN