USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 hydrogens (2 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 28 HIS : no HD1:sc= -0.0766 X(o=-0.21,f=-0.13) USER MOD Set 1.2: A 31 TYR OH : rot 165:sc= -0.134 USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.619 K(o=-0.62,f=-0.046) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0.33) USER MOD Single : A 9 GLN : amide:sc= -0.235 X(o=-0.23,f=-0.025) USER MOD Single : A 13 SER OG : rot 180:sc=-0.00656 USER MOD Single : A 20 THR OG1 : rot 34:sc= 0.0489 USER MOD Single : A 22 THR OG1 : rot -176:sc= 1.15 USER MOD Single : A 24 GLN : amide:sc= -0.0583 X(o=-0.058,f=-0.48) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.343 K(o=-0.34,f=-1.9!) USER MOD Single : A 34 THR OG1 : rot 130:sc= -0.831 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.134 K(o=-0.13,f=-1.7) USER MOD Single : A 45 SER OG : rot 180:sc=-0.00698 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 56:sc= 0.473 USER MOD Single : A 50 GLN : amide:sc= -1.44 K(o=-1.4,f=-0.35) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -3.409 -5.504 3.323 1.00 13.45 N1+ ATOM 2 CA TYR A 1 -3.696 -4.157 3.806 1.00 61.55 C ATOM 3 C TYR A 1 -2.793 -3.132 3.125 1.00 71.51 C ATOM 4 O TYR A 1 -1.594 -3.356 2.964 1.00 44.40 O ATOM 5 CB TYR A 1 -3.514 -4.087 5.322 1.00 65.20 C ATOM 6 CG TYR A 1 -4.130 -2.857 5.950 1.00 2.42 C ATOM 7 CD1 TYR A 1 -3.576 -1.599 5.749 1.00 31.23 C ATOM 8 CD2 TYR A 1 -5.267 -2.953 6.742 1.00 31.43 C ATOM 9 CE1 TYR A 1 -4.135 -0.473 6.322 1.00 10.00 C ATOM 10 CE2 TYR A 1 -5.835 -1.833 7.317 1.00 42.41 C ATOM 11 CZ TYR A 1 -5.265 -0.595 7.104 1.00 1.15 C ATOM 12 OH TYR A 1 -5.826 0.525 7.674 1.00 21.41 O ATOM 0 H1 TYR A 1 -4.035 -6.184 3.800 1.00 13.45 H new ATOM 0 H2 TYR A 1 -3.570 -5.546 2.296 1.00 13.45 H new ATOM 0 H3 TYR A 1 -2.418 -5.743 3.528 1.00 13.45 H new ATOM 0 HA TYR A 1 -4.732 -3.922 3.561 1.00 61.55 H new ATOM 0 HB2 TYR A 1 -3.956 -4.975 5.774 1.00 65.20 H new ATOM 0 HB3 TYR A 1 -2.449 -4.108 5.553 1.00 65.20 H new ATOM 0 HD1 TYR A 1 -2.693 -1.500 5.134 1.00 31.23 H new ATOM 0 HD2 TYR A 1 -5.715 -3.921 6.911 1.00 31.43 H new ATOM 0 HE1 TYR A 1 -3.690 0.497 6.159 1.00 10.00 H new ATOM 0 HE2 TYR A 1 -6.720 -1.926 7.929 1.00 42.41 H new ATOM 0 HH TYR A 1 -6.616 0.267 8.193 1.00 21.41 H new ATOM 21 N ARG A 2 -3.380 -2.007 2.731 1.00 12.32 N ATOM 22 CA ARG A 2 -2.630 -0.947 2.067 1.00 12.33 C ATOM 23 C ARG A 2 -2.130 0.079 3.080 1.00 4.31 C ATOM 24 O ARG A 2 -2.893 0.564 3.915 1.00 42.21 O ATOM 25 CB ARG A 2 -3.502 -0.258 1.015 1.00 23.23 C ATOM 26 CG ARG A 2 -2.877 1.000 0.435 1.00 42.23 C ATOM 27 CD ARG A 2 -3.411 2.251 1.114 1.00 44.31 C ATOM 28 NE ARG A 2 -4.566 2.803 0.412 1.00 14.30 N ATOM 29 CZ ARG A 2 -5.333 3.769 0.905 1.00 54.24 C ATOM 30 NH1 ARG A 2 -5.069 4.288 2.096 1.00 41.45 N ATOM 31 NH2 ARG A 2 -6.368 4.218 0.205 1.00 11.51 N ATOM 0 H ARG A 2 -4.372 -1.806 2.860 1.00 12.32 H new ATOM 0 HA ARG A 2 -1.768 -1.398 1.575 1.00 12.33 H new ATOM 0 HB2 ARG A 2 -3.703 -0.960 0.206 1.00 23.23 H new ATOM 0 HB3 ARG A 2 -4.463 -0.003 1.462 1.00 23.23 H new ATOM 0 HG2 ARG A 2 -1.794 0.956 0.551 1.00 42.23 H new ATOM 0 HG3 ARG A 2 -3.082 1.050 -0.634 1.00 42.23 H new ATOM 0 HD2 ARG A 2 -3.690 2.015 2.141 1.00 44.31 H new ATOM 0 HD3 ARG A 2 -2.623 3.002 1.162 1.00 44.31 H new ATOM 0 HE ARG A 2 -4.797 2.426 -0.507 1.00 14.30 H new ATOM 0 HH11 ARG A 2 -4.275 3.946 2.637 1.00 41.45 H new ATOM 0 HH12 ARG A 2 -5.660 5.030 2.471 1.00 41.45 H new ATOM 0 HH21 ARG A 2 -6.574 3.821 -0.712 1.00 11.51 H new ATOM 0 HH22 ARG A 2 -6.957 4.960 0.584 1.00 11.51 H new ATOM 42 N GLN A 3 -0.843 0.404 2.998 1.00 13.22 N ATOM 43 CA GLN A 3 -0.241 1.372 3.908 1.00 74.12 C ATOM 44 C GLN A 3 0.541 2.431 3.138 1.00 53.12 C ATOM 45 O GLN A 3 1.075 2.161 2.062 1.00 51.30 O ATOM 46 CB GLN A 3 0.680 0.664 4.903 1.00 13.33 C ATOM 47 CG GLN A 3 0.030 -0.523 5.595 1.00 14.12 C ATOM 48 CD GLN A 3 0.679 -0.850 6.926 1.00 33.21 C ATOM 49 OE1 GLN A 3 1.867 -0.600 7.127 1.00 62.31 O ATOM 50 NE2 GLN A 3 -0.101 -1.411 7.843 1.00 62.15 N ATOM 0 H GLN A 3 -0.198 0.012 2.312 1.00 13.22 H new ATOM 0 HA GLN A 3 -1.044 1.866 4.455 1.00 74.12 H new ATOM 0 HB2 GLN A 3 1.574 0.324 4.380 1.00 13.33 H new ATOM 0 HB3 GLN A 3 1.005 1.380 5.657 1.00 13.33 H new ATOM 0 HG2 GLN A 3 -1.028 -0.312 5.753 1.00 14.12 H new ATOM 0 HG3 GLN A 3 0.087 -1.395 4.943 1.00 14.12 H new ATOM 0 HE21 GLN A 3 -1.081 -1.600 7.632 1.00 62.15 H new ATOM 0 HE22 GLN A 3 0.280 -1.653 8.758 1.00 62.15 H new ATOM 57 N SER A 4 0.603 3.635 3.695 1.00 13.52 N ATOM 58 CA SER A 4 1.316 4.737 3.057 1.00 71.11 C ATOM 59 C SER A 4 2.821 4.601 3.264 1.00 63.22 C ATOM 60 O SER A 4 3.606 5.377 2.719 1.00 33.54 O ATOM 61 CB SER A 4 0.831 6.077 3.614 1.00 25.12 C ATOM 62 OG SER A 4 0.844 7.080 2.614 1.00 4.00 O ATOM 0 H SER A 4 0.169 3.874 4.587 1.00 13.52 H new ATOM 0 HA SER A 4 1.109 4.701 1.987 1.00 71.11 H new ATOM 0 HB2 SER A 4 -0.179 5.966 4.009 1.00 25.12 H new ATOM 0 HB3 SER A 4 1.467 6.380 4.446 1.00 25.12 H new ATOM 0 HG SER A 4 0.528 7.926 2.995 1.00 4.00 H new ATOM 67 N MET A 5 3.215 3.609 4.057 1.00 44.53 N ATOM 68 CA MET A 5 4.627 3.371 4.336 1.00 63.44 C ATOM 69 C MET A 5 5.003 1.924 4.036 1.00 73.33 C ATOM 70 O MET A 5 4.527 1.000 4.693 1.00 34.45 O ATOM 71 CB MET A 5 4.943 3.700 5.796 1.00 72.32 C ATOM 72 CG MET A 5 4.744 5.166 6.145 1.00 31.21 C ATOM 73 SD MET A 5 4.091 5.401 7.809 1.00 51.11 S ATOM 74 CE MET A 5 3.197 6.939 7.607 1.00 34.23 C ATOM 0 H MET A 5 2.578 2.958 4.517 1.00 44.53 H new ATOM 0 HA MET A 5 5.215 4.023 3.689 1.00 63.44 H new ATOM 0 HB2 MET A 5 4.310 3.092 6.442 1.00 72.32 H new ATOM 0 HB3 MET A 5 5.975 3.421 6.008 1.00 72.32 H new ATOM 0 HG2 MET A 5 5.696 5.689 6.055 1.00 31.21 H new ATOM 0 HG3 MET A 5 4.063 5.618 5.424 1.00 31.21 H new ATOM 0 HE1 MET A 5 2.735 7.218 8.554 1.00 34.23 H new ATOM 0 HE2 MET A 5 3.887 7.723 7.295 1.00 34.23 H new ATOM 0 HE3 MET A 5 2.424 6.814 6.849 1.00 34.23 H new ATOM 82 N ASN A 6 5.860 1.733 3.038 1.00 4.13 N ATOM 83 CA ASN A 6 6.299 0.398 2.651 1.00 53.33 C ATOM 84 C ASN A 6 7.817 0.344 2.511 1.00 62.25 C ATOM 85 O ASN A 6 8.426 1.219 1.898 1.00 1.14 O ATOM 86 CB ASN A 6 5.639 -0.017 1.333 1.00 23.24 C ATOM 87 CG ASN A 6 5.930 0.959 0.210 1.00 44.13 C ATOM 88 OD1 ASN A 6 5.139 1.860 -0.065 1.00 12.52 O ATOM 89 ND2 ASN A 6 7.071 0.781 -0.448 1.00 21.24 N ATOM 0 H ASN A 6 6.264 2.487 2.483 1.00 4.13 H new ATOM 0 HA ASN A 6 5.999 -0.297 3.435 1.00 53.33 H new ATOM 0 HB2 ASN A 6 5.991 -1.009 1.050 1.00 23.24 H new ATOM 0 HB3 ASN A 6 4.561 -0.091 1.477 1.00 23.24 H new ATOM 0 HD21 ASN A 6 7.320 1.405 -1.215 1.00 21.24 H new ATOM 0 HD22 ASN A 6 7.698 0.020 -0.186 1.00 21.24 H new ATOM 95 N ASN A 7 8.422 -0.693 3.083 1.00 72.31 N ATOM 96 CA ASN A 7 9.869 -0.863 3.023 1.00 3.22 C ATOM 97 C ASN A 7 10.298 -2.134 3.748 1.00 25.32 C ATOM 98 O ASN A 7 10.385 -2.161 4.976 1.00 23.30 O ATOM 99 CB ASN A 7 10.571 0.351 3.636 1.00 62.30 C ATOM 100 CG ASN A 7 11.665 0.899 2.741 1.00 23.20 C ATOM 101 OD1 ASN A 7 11.394 1.431 1.665 1.00 51.13 O ATOM 102 ND2 ASN A 7 12.911 0.771 3.183 1.00 1.22 N ATOM 0 H ASN A 7 7.932 -1.428 3.593 1.00 72.31 H new ATOM 0 HA ASN A 7 10.157 -0.950 1.975 1.00 3.22 H new ATOM 0 HB2 ASN A 7 9.837 1.133 3.828 1.00 62.30 H new ATOM 0 HB3 ASN A 7 10.999 0.072 4.599 1.00 62.30 H new ATOM 0 HD21 ASN A 7 13.689 1.121 2.624 1.00 1.22 H new ATOM 0 HD22 ASN A 7 13.090 0.323 4.082 1.00 1.22 H new ATOM 108 N PHE A 8 10.567 -3.185 2.981 1.00 45.33 N ATOM 109 CA PHE A 8 10.988 -4.460 3.551 1.00 51.04 C ATOM 110 C PHE A 8 11.436 -5.423 2.455 1.00 33.50 C ATOM 111 O PHE A 8 11.336 -5.118 1.267 1.00 14.33 O ATOM 112 CB PHE A 8 9.847 -5.083 4.358 1.00 44.33 C ATOM 113 CG PHE A 8 8.531 -5.083 3.633 1.00 22.42 C ATOM 114 CD1 PHE A 8 8.363 -5.823 2.474 1.00 60.12 C ATOM 115 CD2 PHE A 8 7.461 -4.345 4.113 1.00 44.20 C ATOM 116 CE1 PHE A 8 7.154 -5.825 1.806 1.00 71.23 C ATOM 117 CE2 PHE A 8 6.249 -4.343 3.449 1.00 23.10 C ATOM 118 CZ PHE A 8 6.095 -5.085 2.294 1.00 14.12 C ATOM 0 H PHE A 8 10.501 -3.179 1.963 1.00 45.33 H new ATOM 0 HA PHE A 8 11.833 -4.273 4.214 1.00 51.04 H new ATOM 0 HB2 PHE A 8 10.112 -6.109 4.614 1.00 44.33 H new ATOM 0 HB3 PHE A 8 9.736 -4.539 5.296 1.00 44.33 H new ATOM 0 HD1 PHE A 8 9.187 -6.405 2.088 1.00 60.12 H new ATOM 0 HD2 PHE A 8 7.576 -3.765 5.017 1.00 44.20 H new ATOM 0 HE1 PHE A 8 7.037 -6.405 0.903 1.00 71.23 H new ATOM 0 HE2 PHE A 8 5.423 -3.762 3.833 1.00 23.10 H new ATOM 0 HZ PHE A 8 5.149 -5.086 1.774 1.00 14.12 H new ATOM 127 N GLN A 9 11.931 -6.586 2.864 1.00 63.31 N ATOM 128 CA GLN A 9 12.396 -7.594 1.919 1.00 41.40 C ATOM 129 C GLN A 9 11.240 -8.125 1.077 1.00 70.12 C ATOM 130 O GLN A 9 11.260 -8.034 -0.150 1.00 34.45 O ATOM 131 CB GLN A 9 13.073 -8.747 2.660 1.00 23.43 C ATOM 132 CG GLN A 9 12.902 -10.094 1.978 1.00 31.33 C ATOM 133 CD GLN A 9 13.981 -11.086 2.365 1.00 21.35 C ATOM 134 OE1 GLN A 9 13.689 -12.187 2.836 1.00 0.42 O ATOM 135 NE2 GLN A 9 15.237 -10.702 2.171 1.00 52.15 N ATOM 0 H GLN A 9 12.021 -6.854 3.844 1.00 63.31 H new ATOM 0 HA GLN A 9 13.121 -7.124 1.254 1.00 41.40 H new ATOM 0 HB2 GLN A 9 14.137 -8.531 2.756 1.00 23.43 H new ATOM 0 HB3 GLN A 9 12.667 -8.807 3.670 1.00 23.43 H new ATOM 0 HG2 GLN A 9 11.926 -10.506 2.235 1.00 31.33 H new ATOM 0 HG3 GLN A 9 12.914 -9.954 0.897 1.00 31.33 H new ATOM 0 HE21 GLN A 9 15.434 -9.781 1.778 1.00 52.15 H new ATOM 0 HE22 GLN A 9 16.005 -11.328 2.415 1.00 52.15 H new ATOM 142 N GLY A 10 10.234 -8.681 1.745 1.00 33.31 N ATOM 143 CA GLY A 10 9.084 -9.219 1.043 1.00 54.32 C ATOM 144 C GLY A 10 8.140 -9.966 1.963 1.00 61.51 C ATOM 145 O GLY A 10 8.222 -11.190 2.088 1.00 12.14 O ATOM 0 H GLY A 10 10.195 -8.768 2.761 1.00 33.31 H new ATOM 0 HA2 GLY A 10 8.545 -8.405 0.558 1.00 54.32 H new ATOM 0 HA3 GLY A 10 9.425 -9.890 0.255 1.00 54.32 H new ATOM 149 N LEU A 11 7.242 -9.233 2.610 1.00 13.13 N ATOM 150 CA LEU A 11 6.278 -9.834 3.526 1.00 42.30 C ATOM 151 C LEU A 11 4.850 -9.584 3.054 1.00 60.22 C ATOM 152 O LEU A 11 4.037 -10.506 2.990 1.00 21.32 O ATOM 153 CB LEU A 11 6.467 -9.273 4.937 1.00 2.43 C ATOM 154 CG LEU A 11 6.768 -7.776 5.029 1.00 21.20 C ATOM 155 CD1 LEU A 11 5.737 -7.077 5.902 1.00 44.24 C ATOM 156 CD2 LEU A 11 8.172 -7.547 5.571 1.00 14.04 C ATOM 0 H LEU A 11 7.161 -8.220 2.518 1.00 13.13 H new ATOM 0 HA LEU A 11 6.452 -10.910 3.543 1.00 42.30 H new ATOM 0 HB2 LEU A 11 5.564 -9.478 5.512 1.00 2.43 H new ATOM 0 HB3 LEU A 11 7.280 -9.817 5.417 1.00 2.43 H new ATOM 0 HG LEU A 11 6.713 -7.351 4.027 1.00 21.20 H new ATOM 0 HD11 LEU A 11 5.967 -6.013 5.956 1.00 44.24 H new ATOM 0 HD12 LEU A 11 4.745 -7.212 5.472 1.00 44.24 H new ATOM 0 HD13 LEU A 11 5.759 -7.504 6.905 1.00 44.24 H new ATOM 0 HD21 LEU A 11 8.369 -6.477 5.630 1.00 14.04 H new ATOM 0 HD22 LEU A 11 8.254 -7.986 6.565 1.00 14.04 H new ATOM 0 HD23 LEU A 11 8.899 -8.014 4.907 1.00 14.04 H new ATOM 167 N ARG A 12 4.551 -8.331 2.723 1.00 24.42 N ATOM 168 CA ARG A 12 3.221 -7.961 2.256 1.00 20.34 C ATOM 169 C ARG A 12 3.186 -7.870 0.734 1.00 14.22 C ATOM 170 O ARG A 12 2.208 -7.397 0.153 1.00 62.33 O ATOM 171 CB ARG A 12 2.797 -6.625 2.869 1.00 50.52 C ATOM 172 CG ARG A 12 2.540 -6.694 4.364 1.00 35.34 C ATOM 173 CD ARG A 12 2.741 -5.341 5.027 1.00 3.05 C ATOM 174 NE ARG A 12 1.480 -4.758 5.478 1.00 33.33 N ATOM 175 CZ ARG A 12 0.786 -5.218 6.513 1.00 61.32 C ATOM 176 NH1 ARG A 12 1.229 -6.260 7.203 1.00 40.20 N ATOM 177 NH2 ARG A 12 -0.354 -4.634 6.862 1.00 13.11 N ATOM 0 H ARG A 12 5.212 -7.556 2.770 1.00 24.42 H new ATOM 0 HA ARG A 12 2.522 -8.736 2.572 1.00 20.34 H new ATOM 0 HB2 ARG A 12 3.573 -5.884 2.676 1.00 50.52 H new ATOM 0 HB3 ARG A 12 1.893 -6.277 2.369 1.00 50.52 H new ATOM 0 HG2 ARG A 12 1.522 -7.041 4.544 1.00 35.34 H new ATOM 0 HG3 ARG A 12 3.210 -7.425 4.816 1.00 35.34 H new ATOM 0 HD2 ARG A 12 3.414 -5.451 5.877 1.00 3.05 H new ATOM 0 HD3 ARG A 12 3.223 -4.661 4.324 1.00 3.05 H new ATOM 0 HE ARG A 12 1.112 -3.953 4.970 1.00 33.33 H new ATOM 0 HH11 ARG A 12 2.105 -6.711 6.940 1.00 40.20 H new ATOM 0 HH12 ARG A 12 0.694 -6.611 7.997 1.00 40.20 H new ATOM 0 HH21 ARG A 12 -0.698 -3.831 6.335 1.00 13.11 H new ATOM 0 HH22 ARG A 12 -0.886 -4.988 7.657 1.00 13.11 H new ATOM 188 N SER A 13 4.258 -8.324 0.094 1.00 41.15 N ATOM 189 CA SER A 13 4.351 -8.290 -1.361 1.00 60.51 C ATOM 190 C SER A 13 3.273 -9.163 -1.996 1.00 33.55 C ATOM 191 O SER A 13 2.978 -9.040 -3.185 1.00 33.32 O ATOM 192 CB SER A 13 5.735 -8.759 -1.816 1.00 1.42 C ATOM 193 OG SER A 13 5.645 -9.557 -2.983 1.00 74.22 O ATOM 0 H SER A 13 5.075 -8.720 0.560 1.00 41.15 H new ATOM 0 HA SER A 13 4.198 -7.261 -1.685 1.00 60.51 H new ATOM 0 HB2 SER A 13 6.369 -7.894 -2.011 1.00 1.42 H new ATOM 0 HB3 SER A 13 6.210 -9.329 -1.018 1.00 1.42 H new ATOM 0 HG SER A 13 6.542 -9.843 -3.254 1.00 74.22 H new ATOM 198 N PHE A 14 2.687 -10.046 -1.193 1.00 13.33 N ATOM 199 CA PHE A 14 1.641 -10.940 -1.674 1.00 73.41 C ATOM 200 C PHE A 14 0.635 -11.247 -0.568 1.00 44.22 C ATOM 201 O PHE A 14 -0.466 -10.698 -0.546 1.00 4.12 O ATOM 202 CB PHE A 14 2.255 -12.242 -2.196 1.00 33.31 C ATOM 203 CG PHE A 14 1.240 -13.314 -2.473 1.00 51.33 C ATOM 204 CD1 PHE A 14 0.551 -13.340 -3.675 1.00 40.34 C ATOM 205 CD2 PHE A 14 0.973 -14.295 -1.533 1.00 22.23 C ATOM 206 CE1 PHE A 14 -0.383 -14.325 -3.935 1.00 22.32 C ATOM 207 CE2 PHE A 14 0.040 -15.283 -1.786 1.00 44.12 C ATOM 208 CZ PHE A 14 -0.639 -15.297 -2.989 1.00 33.33 C ATOM 0 H PHE A 14 2.919 -10.161 -0.206 1.00 13.33 H new ATOM 0 HA PHE A 14 1.117 -10.440 -2.488 1.00 73.41 H new ATOM 0 HB2 PHE A 14 2.809 -12.032 -3.111 1.00 33.31 H new ATOM 0 HB3 PHE A 14 2.974 -12.614 -1.466 1.00 33.31 H new ATOM 0 HD1 PHE A 14 0.746 -12.581 -4.418 1.00 40.34 H new ATOM 0 HD2 PHE A 14 1.500 -14.288 -0.590 1.00 22.23 H new ATOM 0 HE1 PHE A 14 -0.912 -14.334 -4.877 1.00 22.32 H new ATOM 0 HE2 PHE A 14 -0.158 -16.043 -1.044 1.00 44.12 H new ATOM 0 HZ PHE A 14 -1.369 -16.067 -3.189 1.00 33.33 H new ATOM 217 N GLY A 15 1.023 -12.130 0.348 1.00 12.44 N ATOM 218 CA GLY A 15 0.144 -12.494 1.444 1.00 34.42 C ATOM 219 C GLY A 15 -0.565 -13.813 1.205 1.00 41.23 C ATOM 220 O GLY A 15 -0.148 -14.852 1.717 1.00 65.13 O ATOM 0 H GLY A 15 1.929 -12.599 0.350 1.00 12.44 H new ATOM 0 HA2 GLY A 15 0.724 -12.558 2.365 1.00 34.42 H new ATOM 0 HA3 GLY A 15 -0.597 -11.708 1.588 1.00 34.42 H new ATOM 224 N CYS A 16 -1.640 -13.772 0.425 1.00 14.12 N ATOM 225 CA CYS A 16 -2.411 -14.971 0.120 1.00 65.43 C ATOM 226 C CYS A 16 -3.100 -14.845 -1.235 1.00 20.05 C ATOM 227 O CYS A 16 -3.027 -13.802 -1.886 1.00 22.41 O ATOM 228 CB CYS A 16 -3.451 -15.226 1.213 1.00 22.11 C ATOM 229 SG CYS A 16 -4.601 -13.840 1.482 1.00 52.24 S ATOM 0 H CYS A 16 -1.997 -12.920 -0.008 1.00 14.12 H new ATOM 0 HA CYS A 16 -1.722 -15.815 0.080 1.00 65.43 H new ATOM 0 HB2 CYS A 16 -4.025 -16.115 0.953 1.00 22.11 H new ATOM 0 HB3 CYS A 16 -2.934 -15.442 2.148 1.00 22.11 H new ATOM 233 N ARG A 17 -3.770 -15.914 -1.654 1.00 42.41 N ATOM 234 CA ARG A 17 -4.473 -15.923 -2.931 1.00 44.24 C ATOM 235 C ARG A 17 -5.690 -15.004 -2.890 1.00 4.13 C ATOM 236 O ARG A 17 -5.826 -14.099 -3.713 1.00 13.23 O ATOM 237 CB ARG A 17 -4.906 -17.346 -3.289 1.00 20.02 C ATOM 238 CG ARG A 17 -4.522 -17.764 -4.698 1.00 65.22 C ATOM 239 CD ARG A 17 -5.101 -16.818 -5.738 1.00 22.30 C ATOM 240 NE ARG A 17 -4.842 -17.276 -7.100 1.00 35.42 N ATOM 241 CZ ARG A 17 -5.489 -18.286 -7.671 1.00 75.52 C ATOM 242 NH1 ARG A 17 -6.429 -18.939 -7.001 1.00 12.42 N ATOM 243 NH2 ARG A 17 -5.198 -18.645 -8.914 1.00 51.11 N ATOM 0 H ARG A 17 -3.841 -16.785 -1.128 1.00 42.41 H new ATOM 0 HA ARG A 17 -3.789 -15.555 -3.696 1.00 44.24 H new ATOM 0 HB2 ARG A 17 -4.460 -18.042 -2.579 1.00 20.02 H new ATOM 0 HB3 ARG A 17 -5.987 -17.426 -3.177 1.00 20.02 H new ATOM 0 HG2 ARG A 17 -3.436 -17.785 -4.789 1.00 65.22 H new ATOM 0 HG3 ARG A 17 -4.878 -18.777 -4.888 1.00 65.22 H new ATOM 0 HD2 ARG A 17 -6.176 -16.726 -5.585 1.00 22.30 H new ATOM 0 HD3 ARG A 17 -4.673 -15.825 -5.602 1.00 22.30 H new ATOM 0 HE ARG A 17 -4.125 -16.794 -7.643 1.00 35.42 H new ATOM 0 HH11 ARG A 17 -6.657 -18.666 -6.045 1.00 12.42 H new ATOM 0 HH12 ARG A 17 -6.924 -19.714 -7.442 1.00 12.42 H new ATOM 0 HH21 ARG A 17 -4.476 -18.145 -9.433 1.00 51.11 H new ATOM 0 HH22 ARG A 17 -5.696 -19.421 -9.351 1.00 51.11 H new ATOM 254 N PHE A 18 -6.572 -15.242 -1.925 1.00 1.22 N ATOM 255 CA PHE A 18 -7.779 -14.437 -1.776 1.00 63.12 C ATOM 256 C PHE A 18 -8.356 -14.578 -0.371 1.00 12.11 C ATOM 257 O PHE A 18 -7.813 -15.297 0.467 1.00 61.11 O ATOM 258 CB PHE A 18 -8.824 -14.850 -2.813 1.00 73.04 C ATOM 259 CG PHE A 18 -8.728 -14.081 -4.101 1.00 21.24 C ATOM 260 CD1 PHE A 18 -9.157 -12.765 -4.169 1.00 63.53 C ATOM 261 CD2 PHE A 18 -8.210 -14.674 -5.240 1.00 72.03 C ATOM 262 CE1 PHE A 18 -9.070 -12.056 -5.352 1.00 52.54 C ATOM 263 CE2 PHE A 18 -8.120 -13.969 -6.426 1.00 13.12 C ATOM 264 CZ PHE A 18 -8.550 -12.658 -6.481 1.00 70.01 C ATOM 0 H PHE A 18 -6.474 -15.986 -1.234 1.00 1.22 H new ATOM 0 HA PHE A 18 -7.512 -13.393 -1.937 1.00 63.12 H new ATOM 0 HB2 PHE A 18 -8.713 -15.913 -3.025 1.00 73.04 H new ATOM 0 HB3 PHE A 18 -9.819 -14.711 -2.390 1.00 73.04 H new ATOM 0 HD1 PHE A 18 -9.563 -12.289 -3.289 1.00 63.53 H new ATOM 0 HD2 PHE A 18 -7.872 -15.699 -5.202 1.00 72.03 H new ATOM 0 HE1 PHE A 18 -9.409 -11.031 -5.394 1.00 52.54 H new ATOM 0 HE2 PHE A 18 -7.714 -14.443 -7.308 1.00 13.12 H new ATOM 0 HZ PHE A 18 -8.480 -12.104 -7.406 1.00 70.01 H new ATOM 273 N GLY A 19 -9.463 -13.885 -0.121 1.00 31.23 N ATOM 274 CA GLY A 19 -10.097 -13.946 1.184 1.00 12.20 C ATOM 275 C GLY A 19 -9.707 -12.781 2.072 1.00 23.44 C ATOM 276 O GLY A 19 -10.516 -11.892 2.337 1.00 54.33 O ATOM 0 H GLY A 19 -9.932 -13.283 -0.798 1.00 31.23 H new ATOM 0 HA2 GLY A 19 -11.180 -13.957 1.059 1.00 12.20 H new ATOM 0 HA3 GLY A 19 -9.823 -14.880 1.674 1.00 12.20 H new ATOM 280 N THR A 20 -8.462 -12.786 2.538 1.00 5.10 N ATOM 281 CA THR A 20 -7.965 -11.725 3.405 1.00 53.31 C ATOM 282 C THR A 20 -6.876 -10.913 2.713 1.00 63.44 C ATOM 283 O THR A 20 -6.312 -9.987 3.297 1.00 53.14 O ATOM 284 CB THR A 20 -7.408 -12.290 4.725 1.00 73.22 C ATOM 285 OG1 THR A 20 -6.636 -13.468 4.465 1.00 60.44 O ATOM 286 CG2 THR A 20 -8.537 -12.621 5.691 1.00 41.13 C ATOM 0 H THR A 20 -7.779 -13.514 2.329 1.00 5.10 H new ATOM 0 HA THR A 20 -8.813 -11.077 3.626 1.00 53.31 H new ATOM 0 HB THR A 20 -6.772 -11.531 5.181 1.00 73.22 H new ATOM 0 HG1 THR A 20 -6.176 -13.374 3.605 1.00 60.44 H new ATOM 0 HG21 THR A 20 -8.120 -13.018 6.616 1.00 41.13 H new ATOM 0 HG22 THR A 20 -9.106 -11.717 5.909 1.00 41.13 H new ATOM 0 HG23 THR A 20 -9.195 -13.365 5.241 1.00 41.13 H new ATOM 294 N CYS A 21 -6.583 -11.267 1.466 1.00 13.12 N ATOM 295 CA CYS A 21 -5.560 -10.573 0.693 1.00 30.34 C ATOM 296 C CYS A 21 -5.440 -11.165 -0.707 1.00 54.32 C ATOM 297 O CYS A 21 -5.742 -12.340 -0.926 1.00 4.21 O ATOM 298 CB CYS A 21 -4.210 -10.650 1.409 1.00 63.21 C ATOM 299 SG CYS A 21 -3.880 -12.258 2.201 1.00 0.02 S ATOM 0 H CYS A 21 -7.040 -12.031 0.969 1.00 13.12 H new ATOM 0 HA CYS A 21 -5.856 -9.528 0.602 1.00 30.34 H new ATOM 0 HB2 CYS A 21 -3.417 -10.441 0.691 1.00 63.21 H new ATOM 0 HB3 CYS A 21 -4.167 -9.868 2.167 1.00 63.21 H new ATOM 303 N THR A 22 -4.998 -10.344 -1.655 1.00 74.01 N ATOM 304 CA THR A 22 -4.840 -10.785 -3.035 1.00 65.34 C ATOM 305 C THR A 22 -4.254 -9.678 -3.903 1.00 1.13 C ATOM 306 O THR A 22 -4.019 -8.565 -3.431 1.00 41.05 O ATOM 307 CB THR A 22 -6.183 -11.238 -3.638 1.00 51.11 C ATOM 308 OG1 THR A 22 -5.969 -11.818 -4.931 1.00 33.54 O ATOM 309 CG2 THR A 22 -7.146 -10.066 -3.757 1.00 4.35 C ATOM 0 H THR A 22 -4.743 -9.370 -1.492 1.00 74.01 H new ATOM 0 HA THR A 22 -4.154 -11.632 -3.019 1.00 65.34 H new ATOM 0 HB THR A 22 -6.621 -11.983 -2.973 1.00 51.11 H new ATOM 0 HG1 THR A 22 -6.832 -12.050 -5.333 1.00 33.54 H new ATOM 0 HG21 THR A 22 -8.087 -10.411 -4.185 1.00 4.35 H new ATOM 0 HG22 THR A 22 -7.330 -9.644 -2.769 1.00 4.35 H new ATOM 0 HG23 THR A 22 -6.712 -9.302 -4.402 1.00 4.35 H new ATOM 317 N VAL A 23 -4.020 -9.989 -5.173 1.00 45.54 N ATOM 318 CA VAL A 23 -3.461 -9.018 -6.108 1.00 34.40 C ATOM 319 C VAL A 23 -4.232 -7.704 -6.060 1.00 51.02 C ATOM 320 O VAL A 23 -3.665 -6.633 -6.273 1.00 44.11 O ATOM 321 CB VAL A 23 -3.475 -9.557 -7.552 1.00 21.34 C ATOM 322 CG1 VAL A 23 -2.779 -10.907 -7.625 1.00 20.03 C ATOM 323 CG2 VAL A 23 -4.903 -9.655 -8.069 1.00 21.31 C ATOM 0 H VAL A 23 -4.208 -10.905 -5.579 1.00 45.54 H new ATOM 0 HA VAL A 23 -2.429 -8.842 -5.804 1.00 34.40 H new ATOM 0 HB VAL A 23 -2.929 -8.860 -8.188 1.00 21.34 H new ATOM 0 HG11 VAL A 23 -2.799 -11.272 -8.652 1.00 20.03 H new ATOM 0 HG12 VAL A 23 -1.745 -10.801 -7.297 1.00 20.03 H new ATOM 0 HG13 VAL A 23 -3.294 -11.617 -6.978 1.00 20.03 H new ATOM 0 HG21 VAL A 23 -4.895 -10.037 -9.090 1.00 21.31 H new ATOM 0 HG22 VAL A 23 -5.475 -10.331 -7.433 1.00 21.31 H new ATOM 0 HG23 VAL A 23 -5.364 -8.667 -8.055 1.00 21.31 H new ATOM 333 N GLN A 24 -5.528 -7.794 -5.779 1.00 2.23 N ATOM 334 CA GLN A 24 -6.376 -6.611 -5.704 1.00 33.55 C ATOM 335 C GLN A 24 -6.059 -5.792 -4.457 1.00 12.44 C ATOM 336 O GLN A 24 -5.633 -4.640 -4.549 1.00 53.13 O ATOM 337 CB GLN A 24 -7.852 -7.015 -5.701 1.00 34.04 C ATOM 338 CG GLN A 24 -8.479 -7.041 -7.085 1.00 30.02 C ATOM 339 CD GLN A 24 -8.581 -8.442 -7.654 1.00 14.01 C ATOM 340 OE1 GLN A 24 -7.855 -8.803 -8.580 1.00 63.13 O ATOM 341 NE2 GLN A 24 -9.487 -9.241 -7.100 1.00 42.24 N ATOM 0 H GLN A 24 -6.013 -8.673 -5.600 1.00 2.23 H new ATOM 0 HA GLN A 24 -6.176 -5.996 -6.581 1.00 33.55 H new ATOM 0 HB2 GLN A 24 -7.949 -8.002 -5.249 1.00 34.04 H new ATOM 0 HB3 GLN A 24 -8.409 -6.320 -5.072 1.00 34.04 H new ATOM 0 HG2 GLN A 24 -9.474 -6.599 -7.037 1.00 30.02 H new ATOM 0 HG3 GLN A 24 -7.888 -6.421 -7.759 1.00 30.02 H new ATOM 0 HE21 GLN A 24 -10.068 -8.900 -6.334 1.00 42.24 H new ATOM 0 HE22 GLN A 24 -9.602 -10.196 -7.441 1.00 42.24 H new ATOM 348 N LYS A 25 -6.269 -6.393 -3.291 1.00 33.15 N ATOM 349 CA LYS A 25 -6.005 -5.721 -2.024 1.00 12.24 C ATOM 350 C LYS A 25 -4.567 -5.216 -1.966 1.00 2.21 C ATOM 351 O LYS A 25 -4.264 -4.255 -1.258 1.00 32.23 O ATOM 352 CB LYS A 25 -6.272 -6.670 -0.854 1.00 72.12 C ATOM 353 CG LYS A 25 -7.730 -6.723 -0.433 1.00 2.54 C ATOM 354 CD LYS A 25 -8.624 -7.182 -1.573 1.00 4.14 C ATOM 355 CE LYS A 25 -9.979 -7.649 -1.066 1.00 31.04 C ATOM 356 NZ LYS A 25 -10.828 -6.510 -0.620 1.00 53.43 N1+ ATOM 0 H LYS A 25 -6.622 -7.345 -3.197 1.00 33.15 H new ATOM 0 HA LYS A 25 -6.675 -4.865 -1.949 1.00 12.24 H new ATOM 0 HB2 LYS A 25 -5.946 -7.673 -1.129 1.00 72.12 H new ATOM 0 HB3 LYS A 25 -5.668 -6.361 -0.001 1.00 72.12 H new ATOM 0 HG2 LYS A 25 -7.841 -7.401 0.413 1.00 2.54 H new ATOM 0 HG3 LYS A 25 -8.048 -5.737 -0.095 1.00 2.54 H new ATOM 0 HD2 LYS A 25 -8.761 -6.364 -2.281 1.00 4.14 H new ATOM 0 HD3 LYS A 25 -8.137 -7.994 -2.114 1.00 4.14 H new ATOM 0 HE2 LYS A 25 -10.493 -8.197 -1.856 1.00 31.04 H new ATOM 0 HE3 LYS A 25 -9.837 -8.342 -0.237 1.00 31.04 H new ATOM 0 HZ1 LYS A 25 -11.743 -6.871 -0.282 1.00 53.43 H new ATOM 0 HZ2 LYS A 25 -10.350 -6.002 0.151 1.00 53.43 H new ATOM 0 HZ3 LYS A 25 -10.985 -5.861 -1.417 1.00 53.43 H new ATOM 366 N LEU A 26 -3.685 -5.869 -2.714 1.00 62.43 N ATOM 367 CA LEU A 26 -2.278 -5.485 -2.749 1.00 33.00 C ATOM 368 C LEU A 26 -2.049 -4.347 -3.737 1.00 5.42 C ATOM 369 O LEU A 26 -1.388 -3.358 -3.418 1.00 43.22 O ATOM 370 CB LEU A 26 -1.411 -6.687 -3.128 1.00 3.22 C ATOM 371 CG LEU A 26 0.060 -6.387 -3.422 1.00 75.11 C ATOM 372 CD1 LEU A 26 0.814 -6.100 -2.132 1.00 50.43 C ATOM 373 CD2 LEU A 26 0.701 -7.547 -4.169 1.00 44.33 C ATOM 0 H LEU A 26 -3.919 -6.667 -3.305 1.00 62.43 H new ATOM 0 HA LEU A 26 -1.996 -5.140 -1.754 1.00 33.00 H new ATOM 0 HB2 LEU A 26 -1.458 -7.414 -2.317 1.00 3.22 H new ATOM 0 HB3 LEU A 26 -1.847 -7.162 -4.007 1.00 3.22 H new ATOM 0 HG LEU A 26 0.111 -5.500 -4.054 1.00 75.11 H new ATOM 0 HD11 LEU A 26 1.859 -5.889 -2.360 1.00 50.43 H new ATOM 0 HD12 LEU A 26 0.370 -5.238 -1.635 1.00 50.43 H new ATOM 0 HD13 LEU A 26 0.755 -6.968 -1.475 1.00 50.43 H new ATOM 0 HD21 LEU A 26 1.747 -7.317 -4.370 1.00 44.33 H new ATOM 0 HD22 LEU A 26 0.638 -8.450 -3.562 1.00 44.33 H new ATOM 0 HD23 LEU A 26 0.177 -7.707 -5.111 1.00 44.33 H new ATOM 384 N ALA A 27 -2.600 -4.491 -4.938 1.00 24.03 N ATOM 385 CA ALA A 27 -2.459 -3.473 -5.972 1.00 63.51 C ATOM 386 C ALA A 27 -3.010 -2.131 -5.499 1.00 71.42 C ATOM 387 O ALA A 27 -2.678 -1.083 -6.053 1.00 53.11 O ATOM 388 CB ALA A 27 -3.161 -3.914 -7.247 1.00 61.54 C ATOM 0 H ALA A 27 -3.149 -5.304 -5.219 1.00 24.03 H new ATOM 0 HA ALA A 27 -1.397 -3.347 -6.181 1.00 63.51 H new ATOM 0 HB1 ALA A 27 -3.047 -3.144 -8.010 1.00 61.54 H new ATOM 0 HB2 ALA A 27 -2.719 -4.845 -7.602 1.00 61.54 H new ATOM 0 HB3 ALA A 27 -4.221 -4.070 -7.044 1.00 61.54 H new ATOM 394 N HIS A 28 -3.854 -2.172 -4.473 1.00 43.43 N ATOM 395 CA HIS A 28 -4.452 -0.959 -3.927 1.00 5.25 C ATOM 396 C HIS A 28 -3.379 0.075 -3.599 1.00 1.22 C ATOM 397 O HIS A 28 -3.634 1.278 -3.628 1.00 13.44 O ATOM 398 CB HIS A 28 -5.263 -1.285 -2.672 1.00 0.12 C ATOM 399 CG HIS A 28 -6.742 -1.295 -2.902 1.00 34.34 C ATOM 400 ND1 HIS A 28 -7.598 -0.373 -2.336 1.00 24.01 N ATOM 401 CD2 HIS A 28 -7.519 -2.120 -3.642 1.00 63.41 C ATOM 402 CE1 HIS A 28 -8.836 -0.632 -2.716 1.00 70.34 C ATOM 403 NE2 HIS A 28 -8.815 -1.688 -3.511 1.00 23.32 N ATOM 0 H HIS A 28 -4.139 -3.031 -4.003 1.00 43.43 H new ATOM 0 HA HIS A 28 -5.117 -0.540 -4.682 1.00 5.25 H new ATOM 0 HB2 HIS A 28 -4.956 -2.260 -2.294 1.00 0.12 H new ATOM 0 HB3 HIS A 28 -5.029 -0.554 -1.898 1.00 0.12 H new ATOM 0 HD2 HIS A 28 -7.181 -2.963 -4.227 1.00 63.41 H new ATOM 0 HE1 HIS A 28 -9.715 -0.076 -2.427 1.00 70.34 H new ATOM 0 HE2 HIS A 28 -9.629 -2.113 -3.955 1.00 23.32 H new ATOM 410 N GLN A 29 -2.178 -0.404 -3.286 1.00 14.42 N ATOM 411 CA GLN A 29 -1.068 0.480 -2.951 1.00 53.32 C ATOM 412 C GLN A 29 -0.134 0.656 -4.144 1.00 52.50 C ATOM 413 O GLN A 29 0.626 1.624 -4.212 1.00 55.25 O ATOM 414 CB GLN A 29 -0.290 -0.074 -1.757 1.00 10.22 C ATOM 415 CG GLN A 29 0.287 -1.459 -1.996 1.00 64.13 C ATOM 416 CD GLN A 29 1.580 -1.693 -1.240 1.00 4.34 C ATOM 417 OE1 GLN A 29 2.670 -1.471 -1.767 1.00 72.33 O ATOM 418 NE2 GLN A 29 1.464 -2.140 0.005 1.00 61.43 N ATOM 0 H GLN A 29 -1.950 -1.398 -3.258 1.00 14.42 H new ATOM 0 HA GLN A 29 -1.479 1.454 -2.687 1.00 53.32 H new ATOM 0 HB2 GLN A 29 0.522 0.611 -1.513 1.00 10.22 H new ATOM 0 HB3 GLN A 29 -0.949 -0.109 -0.889 1.00 10.22 H new ATOM 0 HG2 GLN A 29 -0.445 -2.209 -1.697 1.00 64.13 H new ATOM 0 HG3 GLN A 29 0.465 -1.595 -3.063 1.00 64.13 H new ATOM 0 HE21 GLN A 29 0.540 -2.310 0.402 1.00 61.43 H new ATOM 0 HE22 GLN A 29 2.299 -2.313 0.565 1.00 61.43 H new ATOM 425 N ILE A 30 -0.195 -0.283 -5.081 1.00 10.03 N ATOM 426 CA ILE A 30 0.645 -0.231 -6.271 1.00 54.52 C ATOM 427 C ILE A 30 0.491 1.103 -6.994 1.00 4.24 C ATOM 428 O ILE A 30 1.444 1.617 -7.581 1.00 34.13 O ATOM 429 CB ILE A 30 0.309 -1.373 -7.248 1.00 12.23 C ATOM 430 CG1 ILE A 30 1.129 -2.619 -6.910 1.00 74.42 C ATOM 431 CG2 ILE A 30 0.566 -0.936 -8.682 1.00 53.35 C ATOM 432 CD1 ILE A 30 1.177 -2.928 -5.431 1.00 34.44 C ATOM 0 H ILE A 30 -0.818 -1.090 -5.039 1.00 10.03 H new ATOM 0 HA ILE A 30 1.676 -0.343 -5.935 1.00 54.52 H new ATOM 0 HB ILE A 30 -0.748 -1.618 -7.148 1.00 12.23 H new ATOM 0 HG12 ILE A 30 0.709 -3.475 -7.438 1.00 74.42 H new ATOM 0 HG13 ILE A 30 2.146 -2.485 -7.278 1.00 74.42 H new ATOM 0 HG21 ILE A 30 0.324 -1.754 -9.361 1.00 53.35 H new ATOM 0 HG22 ILE A 30 -0.057 -0.073 -8.917 1.00 53.35 H new ATOM 0 HG23 ILE A 30 1.616 -0.667 -8.798 1.00 53.35 H new ATOM 0 HD11 ILE A 30 1.775 -3.824 -5.266 1.00 34.44 H new ATOM 0 HD12 ILE A 30 1.625 -2.089 -4.898 1.00 34.44 H new ATOM 0 HD13 ILE A 30 0.165 -3.094 -5.061 1.00 34.44 H new ATOM 443 N TYR A 31 -0.714 1.661 -6.946 1.00 62.22 N ATOM 444 CA TYR A 31 -0.993 2.935 -7.597 1.00 22.21 C ATOM 445 C TYR A 31 -1.125 4.054 -6.568 1.00 14.40 C ATOM 446 O TYR A 31 -1.651 5.126 -6.867 1.00 2.35 O ATOM 447 CB TYR A 31 -2.274 2.838 -8.428 1.00 62.45 C ATOM 448 CG TYR A 31 -3.471 2.356 -7.641 1.00 62.14 C ATOM 449 CD1 TYR A 31 -4.186 3.225 -6.826 1.00 14.12 C ATOM 450 CD2 TYR A 31 -3.887 1.033 -7.710 1.00 72.14 C ATOM 451 CE1 TYR A 31 -5.281 2.790 -6.105 1.00 32.34 C ATOM 452 CE2 TYR A 31 -4.981 0.589 -6.994 1.00 71.34 C ATOM 453 CZ TYR A 31 -5.675 1.472 -6.193 1.00 21.32 C ATOM 454 OH TYR A 31 -6.765 1.033 -5.475 1.00 74.24 O ATOM 0 H TYR A 31 -1.513 1.251 -6.463 1.00 62.22 H new ATOM 0 HA TYR A 31 -0.157 3.168 -8.257 1.00 22.21 H new ATOM 0 HB2 TYR A 31 -2.498 3.817 -8.851 1.00 62.45 H new ATOM 0 HB3 TYR A 31 -2.104 2.161 -9.265 1.00 62.45 H new ATOM 0 HD1 TYR A 31 -3.880 4.258 -6.755 1.00 14.12 H new ATOM 0 HD2 TYR A 31 -3.345 0.339 -8.335 1.00 72.14 H new ATOM 0 HE1 TYR A 31 -5.825 3.479 -5.476 1.00 32.34 H new ATOM 0 HE2 TYR A 31 -5.291 -0.443 -7.061 1.00 71.34 H new ATOM 0 HH TYR A 31 -7.054 0.162 -5.819 1.00 74.24 H new ATOM 463 N GLN A 32 -0.643 3.796 -5.357 1.00 50.43 N ATOM 464 CA GLN A 32 -0.706 4.781 -4.284 1.00 14.42 C ATOM 465 C GLN A 32 0.612 5.536 -4.159 1.00 10.41 C ATOM 466 O GLN A 32 0.633 6.714 -3.799 1.00 65.13 O ATOM 467 CB GLN A 32 -1.045 4.099 -2.957 1.00 11.33 C ATOM 468 CG GLN A 32 -2.529 3.818 -2.778 1.00 43.43 C ATOM 469 CD GLN A 32 -3.276 4.991 -2.174 1.00 65.24 C ATOM 470 OE1 GLN A 32 -2.676 6.003 -1.809 1.00 75.24 O ATOM 471 NE2 GLN A 32 -4.593 4.859 -2.065 1.00 10.54 N ATOM 0 H GLN A 32 -0.205 2.913 -5.094 1.00 50.43 H new ATOM 0 HA GLN A 32 -1.491 5.497 -4.528 1.00 14.42 H new ATOM 0 HB2 GLN A 32 -0.495 3.160 -2.890 1.00 11.33 H new ATOM 0 HB3 GLN A 32 -0.701 4.729 -2.136 1.00 11.33 H new ATOM 0 HG2 GLN A 32 -2.968 3.572 -3.745 1.00 43.43 H new ATOM 0 HG3 GLN A 32 -2.655 2.944 -2.139 1.00 43.43 H new ATOM 0 HE21 GLN A 32 -5.048 4.002 -2.381 1.00 10.54 H new ATOM 0 HE22 GLN A 32 -5.150 5.614 -1.666 1.00 10.54 H new ATOM 478 N PHE A 33 1.711 4.851 -4.459 1.00 4.53 N ATOM 479 CA PHE A 33 3.035 5.458 -4.379 1.00 70.41 C ATOM 480 C PHE A 33 3.411 6.119 -5.702 1.00 23.33 C ATOM 481 O PHE A 33 4.354 6.908 -5.770 1.00 63.20 O ATOM 482 CB PHE A 33 4.080 4.405 -4.006 1.00 73.13 C ATOM 483 CG PHE A 33 4.386 3.444 -5.120 1.00 34.21 C ATOM 484 CD1 PHE A 33 5.338 3.752 -6.078 1.00 22.42 C ATOM 485 CD2 PHE A 33 3.719 2.232 -5.210 1.00 50.11 C ATOM 486 CE1 PHE A 33 5.622 2.870 -7.103 1.00 63.13 C ATOM 487 CE2 PHE A 33 3.998 1.346 -6.233 1.00 61.33 C ATOM 488 CZ PHE A 33 4.950 1.666 -7.181 1.00 63.21 C ATOM 0 H PHE A 33 1.711 3.876 -4.759 1.00 4.53 H new ATOM 0 HA PHE A 33 3.010 6.225 -3.605 1.00 70.41 H new ATOM 0 HB2 PHE A 33 5.000 4.907 -3.707 1.00 73.13 H new ATOM 0 HB3 PHE A 33 3.727 3.845 -3.140 1.00 73.13 H new ATOM 0 HD1 PHE A 33 5.865 4.693 -6.023 1.00 22.42 H new ATOM 0 HD2 PHE A 33 2.973 1.977 -4.472 1.00 50.11 H new ATOM 0 HE1 PHE A 33 6.368 3.122 -7.842 1.00 63.13 H new ATOM 0 HE2 PHE A 33 3.472 0.404 -6.291 1.00 61.33 H new ATOM 0 HZ PHE A 33 5.169 0.976 -7.982 1.00 63.21 H new ATOM 497 N THR A 34 2.667 5.791 -6.754 1.00 30.33 N ATOM 498 CA THR A 34 2.921 6.350 -8.075 1.00 65.15 C ATOM 499 C THR A 34 1.690 7.066 -8.616 1.00 42.21 C ATOM 500 O THR A 34 1.787 8.172 -9.150 1.00 25.32 O ATOM 501 CB THR A 34 3.347 5.257 -9.074 1.00 31.11 C ATOM 502 OG1 THR A 34 3.296 5.769 -10.411 1.00 30.13 O ATOM 503 CG2 THR A 34 2.446 4.038 -8.959 1.00 75.40 C ATOM 0 H THR A 34 1.883 5.140 -6.716 1.00 30.33 H new ATOM 0 HA THR A 34 3.734 7.068 -7.964 1.00 65.15 H new ATOM 0 HB THR A 34 4.368 4.958 -8.838 1.00 31.11 H new ATOM 0 HG1 THR A 34 4.140 5.574 -10.869 1.00 30.13 H new ATOM 0 HG21 THR A 34 2.766 3.280 -9.674 1.00 75.40 H new ATOM 0 HG22 THR A 34 2.508 3.633 -7.949 1.00 75.40 H new ATOM 0 HG23 THR A 34 1.416 4.325 -9.172 1.00 75.40 H new ATOM 511 N ASP A 35 0.532 6.431 -8.475 1.00 62.40 N ATOM 512 CA ASP A 35 -0.720 7.009 -8.948 1.00 63.11 C ATOM 513 C ASP A 35 -0.610 7.416 -10.414 1.00 74.31 C ATOM 514 O ASP A 35 -0.234 8.544 -10.730 1.00 52.24 O ATOM 515 CB ASP A 35 -1.100 8.222 -8.096 1.00 54.44 C ATOM 516 CG ASP A 35 -2.581 8.261 -7.774 1.00 55.53 C ATOM 517 OD1 ASP A 35 -3.351 7.531 -8.434 1.00 24.13 O ATOM 518 OD2 ASP A 35 -2.971 9.023 -6.865 1.00 12.44 O ATOM 0 H ASP A 35 0.434 5.515 -8.037 1.00 62.40 H new ATOM 0 HA ASP A 35 -1.499 6.252 -8.857 1.00 63.11 H new ATOM 0 HB2 ASP A 35 -0.529 8.203 -7.167 1.00 54.44 H new ATOM 0 HB3 ASP A 35 -0.821 9.134 -8.623 1.00 54.44 H new ATOM 522 N LYS A 36 -0.943 6.489 -11.306 1.00 41.11 N ATOM 523 CA LYS A 36 -0.882 6.749 -12.739 1.00 71.22 C ATOM 524 C LYS A 36 -2.272 7.031 -13.300 1.00 33.35 C ATOM 525 O LYS A 36 -2.425 7.793 -14.254 1.00 43.51 O ATOM 526 CB LYS A 36 -0.259 5.558 -13.469 1.00 62.54 C ATOM 527 CG LYS A 36 1.140 5.213 -12.988 1.00 63.03 C ATOM 528 CD LYS A 36 2.064 6.418 -13.053 1.00 22.33 C ATOM 529 CE LYS A 36 2.237 6.912 -14.480 1.00 54.35 C ATOM 530 NZ LYS A 36 3.657 7.233 -14.789 1.00 4.13 N1+ ATOM 0 H LYS A 36 -1.258 5.550 -11.061 1.00 41.11 H new ATOM 0 HA LYS A 36 -0.259 7.630 -12.896 1.00 71.22 H new ATOM 0 HB2 LYS A 36 -0.903 4.688 -13.342 1.00 62.54 H new ATOM 0 HB3 LYS A 36 -0.224 5.775 -14.537 1.00 62.54 H new ATOM 0 HG2 LYS A 36 1.093 4.844 -11.963 1.00 63.03 H new ATOM 0 HG3 LYS A 36 1.548 4.407 -13.599 1.00 63.03 H new ATOM 0 HD2 LYS A 36 1.661 7.221 -12.436 1.00 22.33 H new ATOM 0 HD3 LYS A 36 3.037 6.155 -12.638 1.00 22.33 H new ATOM 0 HE2 LYS A 36 1.878 6.151 -15.173 1.00 54.35 H new ATOM 0 HE3 LYS A 36 1.623 7.799 -14.634 1.00 54.35 H new ATOM 0 HZ1 LYS A 36 3.732 7.566 -15.771 1.00 4.13 H new ATOM 0 HZ2 LYS A 36 3.993 7.977 -14.145 1.00 4.13 H new ATOM 0 HZ3 LYS A 36 4.240 6.380 -14.667 1.00 4.13 H new ATOM 540 N ASP A 37 -3.284 6.413 -12.699 1.00 71.03 N ATOM 541 CA ASP A 37 -4.662 6.600 -13.138 1.00 34.43 C ATOM 542 C ASP A 37 -5.002 8.084 -13.244 1.00 32.41 C ATOM 543 O ASP A 37 -5.831 8.485 -14.062 1.00 45.43 O ATOM 544 CB ASP A 37 -5.625 5.912 -12.169 1.00 32.21 C ATOM 545 CG ASP A 37 -6.027 6.810 -11.017 1.00 33.45 C ATOM 546 OD1 ASP A 37 -5.314 6.815 -9.991 1.00 72.03 O ATOM 547 OD2 ASP A 37 -7.056 7.508 -11.138 1.00 73.10 O ATOM 0 H ASP A 37 -3.176 5.779 -11.907 1.00 71.03 H new ATOM 0 HA ASP A 37 -4.768 6.150 -14.125 1.00 34.43 H new ATOM 0 HB2 ASP A 37 -6.518 5.599 -12.710 1.00 32.21 H new ATOM 0 HB3 ASP A 37 -5.157 5.009 -11.776 1.00 32.21 H new ATOM 551 N LYS A 38 -4.358 8.894 -12.411 1.00 0.24 N ATOM 552 CA LYS A 38 -4.592 10.333 -12.410 1.00 42.34 C ATOM 553 C LYS A 38 -3.575 11.050 -13.294 1.00 23.44 C ATOM 554 O LYS A 38 -3.835 12.143 -13.795 1.00 52.03 O ATOM 555 CB LYS A 38 -4.519 10.882 -10.983 1.00 73.14 C ATOM 556 CG LYS A 38 -3.196 10.603 -10.291 1.00 2.22 C ATOM 557 CD LYS A 38 -2.689 11.827 -9.546 1.00 24.30 C ATOM 558 CE LYS A 38 -3.474 12.066 -8.266 1.00 61.04 C ATOM 559 NZ LYS A 38 -2.647 12.733 -7.223 1.00 43.34 N1+ ATOM 0 H LYS A 38 -3.670 8.578 -11.728 1.00 0.24 H new ATOM 0 HA LYS A 38 -5.589 10.514 -12.812 1.00 42.34 H new ATOM 0 HB2 LYS A 38 -4.686 11.959 -11.008 1.00 73.14 H new ATOM 0 HB3 LYS A 38 -5.326 10.447 -10.394 1.00 73.14 H new ATOM 0 HG2 LYS A 38 -3.317 9.775 -9.593 1.00 2.22 H new ATOM 0 HG3 LYS A 38 -2.456 10.292 -11.029 1.00 2.22 H new ATOM 0 HD2 LYS A 38 -1.633 11.698 -9.308 1.00 24.30 H new ATOM 0 HD3 LYS A 38 -2.765 12.703 -10.190 1.00 24.30 H new ATOM 0 HE2 LYS A 38 -4.347 12.681 -8.485 1.00 61.04 H new ATOM 0 HE3 LYS A 38 -3.842 11.114 -7.883 1.00 61.04 H new ATOM 0 HZ1 LYS A 38 -3.219 12.878 -6.367 1.00 43.34 H new ATOM 0 HZ2 LYS A 38 -1.827 12.135 -6.995 1.00 43.34 H new ATOM 0 HZ3 LYS A 38 -2.316 13.653 -7.578 1.00 43.34 H new ATOM 569 N ASP A 39 -2.416 10.426 -13.480 1.00 14.23 N ATOM 570 CA ASP A 39 -1.361 11.002 -14.305 1.00 53.31 C ATOM 571 C ASP A 39 -0.948 12.374 -13.778 1.00 74.23 C ATOM 572 O ASP A 39 -0.445 13.211 -14.526 1.00 63.22 O ATOM 573 CB ASP A 39 -1.827 11.120 -15.757 1.00 23.11 C ATOM 574 CG ASP A 39 -0.669 11.213 -16.730 1.00 42.13 C ATOM 575 OD1 ASP A 39 0.488 11.041 -16.294 1.00 25.42 O ATOM 576 OD2 ASP A 39 -0.919 11.457 -17.929 1.00 4.31 O ATOM 0 H ASP A 39 -2.184 9.521 -13.070 1.00 14.23 H new ATOM 0 HA ASP A 39 -0.497 10.340 -14.261 1.00 53.31 H new ATOM 0 HB2 ASP A 39 -2.442 10.256 -16.010 1.00 23.11 H new ATOM 0 HB3 ASP A 39 -2.458 12.002 -15.862 1.00 23.11 H new ATOM 580 N ASN A 40 -1.165 12.595 -12.486 1.00 1.02 N ATOM 581 CA ASN A 40 -0.816 13.865 -11.859 1.00 34.41 C ATOM 582 C ASN A 40 -1.413 15.036 -12.634 1.00 43.34 C ATOM 583 O ASN A 40 -0.693 15.930 -13.080 1.00 24.24 O ATOM 584 CB ASN A 40 0.704 14.016 -11.775 1.00 62.11 C ATOM 585 CG ASN A 40 1.369 12.812 -11.137 1.00 24.12 C ATOM 586 OD1 ASN A 40 1.390 11.723 -11.710 1.00 43.11 O ATOM 587 ND2 ASN A 40 1.917 13.003 -9.941 1.00 42.43 N ATOM 0 H ASN A 40 -1.581 11.912 -11.853 1.00 1.02 H new ATOM 0 HA ASN A 40 -1.231 13.870 -10.851 1.00 34.41 H new ATOM 0 HB2 ASN A 40 1.108 14.163 -12.777 1.00 62.11 H new ATOM 0 HB3 ASN A 40 0.947 14.909 -11.200 1.00 62.11 H new ATOM 0 HD21 ASN A 40 2.378 12.230 -9.462 1.00 42.43 H new ATOM 0 HD22 ASN A 40 1.876 13.923 -9.502 1.00 42.43 H new ATOM 593 N VAL A 41 -2.732 15.024 -12.792 1.00 32.23 N ATOM 594 CA VAL A 41 -3.426 16.086 -13.512 1.00 20.41 C ATOM 595 C VAL A 41 -4.317 16.893 -12.575 1.00 4.32 C ATOM 596 O VAL A 41 -4.959 16.341 -11.683 1.00 60.31 O ATOM 597 CB VAL A 41 -4.285 15.518 -14.657 1.00 73.02 C ATOM 598 CG1 VAL A 41 -5.092 16.625 -15.319 1.00 32.55 C ATOM 599 CG2 VAL A 41 -3.409 14.804 -15.676 1.00 15.31 C ATOM 0 H VAL A 41 -3.342 14.291 -12.431 1.00 32.23 H new ATOM 0 HA VAL A 41 -2.660 16.738 -13.931 1.00 20.41 H new ATOM 0 HB VAL A 41 -4.983 14.792 -14.239 1.00 73.02 H new ATOM 0 HG11 VAL A 41 -5.693 16.205 -16.126 1.00 32.55 H new ATOM 0 HG12 VAL A 41 -5.748 17.088 -14.582 1.00 32.55 H new ATOM 0 HG13 VAL A 41 -4.415 17.376 -15.725 1.00 32.55 H new ATOM 0 HG21 VAL A 41 -4.032 14.409 -16.478 1.00 15.31 H new ATOM 0 HG22 VAL A 41 -2.686 15.507 -16.091 1.00 15.31 H new ATOM 0 HG23 VAL A 41 -2.880 13.984 -15.190 1.00 15.31 H new ATOM 609 N ALA A 42 -4.352 18.205 -12.786 1.00 22.01 N ATOM 610 CA ALA A 42 -5.166 19.089 -11.962 1.00 24.15 C ATOM 611 C ALA A 42 -6.016 20.016 -12.825 1.00 2.13 C ATOM 612 O ALA A 42 -5.711 20.271 -13.989 1.00 45.54 O ATOM 613 CB ALA A 42 -4.282 19.900 -11.025 1.00 13.24 C ATOM 0 H ALA A 42 -3.826 18.678 -13.521 1.00 22.01 H new ATOM 0 HA ALA A 42 -5.839 18.472 -11.366 1.00 24.15 H new ATOM 0 HB1 ALA A 42 -4.903 20.556 -10.415 1.00 13.24 H new ATOM 0 HB2 ALA A 42 -3.723 19.225 -10.377 1.00 13.24 H new ATOM 0 HB3 ALA A 42 -3.586 20.501 -11.610 1.00 13.24 H new ATOM 619 N PRO A 43 -7.108 20.531 -12.243 1.00 14.12 N ATOM 620 CA PRO A 43 -8.025 21.438 -12.941 1.00 62.33 C ATOM 621 C PRO A 43 -7.401 22.804 -13.204 1.00 54.01 C ATOM 622 O PRO A 43 -7.704 23.452 -14.206 1.00 40.31 O ATOM 623 CB PRO A 43 -9.204 21.565 -11.974 1.00 4.32 C ATOM 624 CG PRO A 43 -8.625 21.280 -10.631 1.00 70.32 C ATOM 625 CD PRO A 43 -7.534 20.270 -10.857 1.00 63.31 C ATOM 0 HA PRO A 43 -8.303 21.059 -13.925 1.00 62.33 H new ATOM 0 HB2 PRO A 43 -9.642 22.562 -12.013 1.00 4.32 H new ATOM 0 HB3 PRO A 43 -9.997 20.859 -12.221 1.00 4.32 H new ATOM 0 HG2 PRO A 43 -8.228 22.188 -10.176 1.00 70.32 H new ATOM 0 HG3 PRO A 43 -9.384 20.889 -9.953 1.00 70.32 H new ATOM 0 HD2 PRO A 43 -6.713 20.402 -10.153 1.00 63.31 H new ATOM 0 HD3 PRO A 43 -7.899 19.250 -10.734 1.00 63.31 H new ATOM 630 N ARG A 44 -6.529 23.235 -12.299 1.00 53.23 N ATOM 631 CA ARG A 44 -5.863 24.525 -12.434 1.00 33.42 C ATOM 632 C ARG A 44 -4.598 24.398 -13.277 1.00 41.02 C ATOM 633 O ARG A 44 -4.313 25.249 -14.119 1.00 42.31 O ATOM 634 CB ARG A 44 -5.516 25.089 -11.055 1.00 43.33 C ATOM 635 CG ARG A 44 -5.715 26.592 -10.944 1.00 20.21 C ATOM 636 CD ARG A 44 -4.422 27.347 -11.206 1.00 43.35 C ATOM 637 NE ARG A 44 -3.401 27.049 -10.205 1.00 11.45 N ATOM 638 CZ ARG A 44 -3.465 27.466 -8.945 1.00 3.30 C ATOM 639 NH1 ARG A 44 -4.494 28.194 -8.535 1.00 12.31 N ATOM 640 NH2 ARG A 44 -2.497 27.154 -8.092 1.00 10.22 N ATOM 0 H ARG A 44 -6.267 22.710 -11.465 1.00 53.23 H new ATOM 0 HA ARG A 44 -6.547 25.209 -12.937 1.00 33.42 H new ATOM 0 HB2 ARG A 44 -6.131 24.593 -10.304 1.00 43.33 H new ATOM 0 HB3 ARG A 44 -4.478 24.851 -10.825 1.00 43.33 H new ATOM 0 HG2 ARG A 44 -6.475 26.913 -11.656 1.00 20.21 H new ATOM 0 HG3 ARG A 44 -6.086 26.838 -9.949 1.00 20.21 H new ATOM 0 HD2 ARG A 44 -4.046 27.088 -12.196 1.00 43.35 H new ATOM 0 HD3 ARG A 44 -4.623 28.418 -11.211 1.00 43.35 H new ATOM 0 HE ARG A 44 -2.596 26.491 -10.488 1.00 11.45 H new ATOM 0 HH11 ARG A 44 -5.240 28.436 -9.187 1.00 12.31 H new ATOM 0 HH12 ARG A 44 -4.540 28.512 -7.567 1.00 12.31 H new ATOM 0 HH21 ARG A 44 -1.704 26.594 -8.404 1.00 10.22 H new ATOM 0 HH22 ARG A 44 -2.547 27.474 -7.125 1.00 10.22 H new ATOM 651 N SER A 45 -3.842 23.329 -13.045 1.00 23.02 N ATOM 652 CA SER A 45 -2.604 23.094 -13.780 1.00 32.54 C ATOM 653 C SER A 45 -2.885 22.896 -15.266 1.00 23.42 C ATOM 654 O SER A 45 -4.040 22.832 -15.689 1.00 65.54 O ATOM 655 CB SER A 45 -1.879 21.869 -13.218 1.00 52.40 C ATOM 656 OG SER A 45 -1.574 22.041 -11.845 1.00 54.11 O ATOM 0 H SER A 45 -4.065 22.612 -12.354 1.00 23.02 H new ATOM 0 HA SER A 45 -1.967 23.971 -13.662 1.00 32.54 H new ATOM 0 HB2 SER A 45 -2.501 20.984 -13.347 1.00 52.40 H new ATOM 0 HB3 SER A 45 -0.960 21.697 -13.779 1.00 52.40 H new ATOM 0 HG SER A 45 -1.113 21.244 -11.510 1.00 54.11 H new ATOM 661 N LYS A 46 -1.820 22.802 -16.055 1.00 73.34 N ATOM 662 CA LYS A 46 -1.949 22.610 -17.495 1.00 0.32 C ATOM 663 C LYS A 46 -1.862 21.132 -17.857 1.00 71.04 C ATOM 664 O LYS A 46 -1.052 20.392 -17.296 1.00 53.24 O ATOM 665 CB LYS A 46 -0.859 23.392 -18.233 1.00 34.31 C ATOM 666 CG LYS A 46 -1.240 23.771 -19.654 1.00 5.33 C ATOM 667 CD LYS A 46 -2.279 24.880 -19.675 1.00 43.02 C ATOM 668 CE LYS A 46 -1.634 26.252 -19.546 1.00 61.24 C ATOM 669 NZ LYS A 46 -2.638 27.347 -19.630 1.00 53.13 N1+ ATOM 0 H LYS A 46 -0.858 22.856 -15.721 1.00 73.34 H new ATOM 0 HA LYS A 46 -2.927 22.983 -17.800 1.00 0.32 H new ATOM 0 HB2 LYS A 46 -0.631 24.299 -17.673 1.00 34.31 H new ATOM 0 HB3 LYS A 46 0.052 22.795 -18.257 1.00 34.31 H new ATOM 0 HG2 LYS A 46 -0.351 24.093 -20.196 1.00 5.33 H new ATOM 0 HG3 LYS A 46 -1.630 22.896 -20.173 1.00 5.33 H new ATOM 0 HD2 LYS A 46 -2.847 24.830 -20.604 1.00 43.02 H new ATOM 0 HD3 LYS A 46 -2.987 24.732 -18.860 1.00 43.02 H new ATOM 0 HE2 LYS A 46 -1.105 26.317 -18.595 1.00 61.24 H new ATOM 0 HE3 LYS A 46 -0.891 26.379 -20.333 1.00 61.24 H new ATOM 0 HZ1 LYS A 46 -2.159 28.265 -19.538 1.00 53.13 H new ATOM 0 HZ2 LYS A 46 -3.125 27.301 -20.548 1.00 53.13 H new ATOM 0 HZ3 LYS A 46 -3.333 27.241 -18.863 1.00 53.13 H new ATOM 679 N ILE A 47 -2.699 20.707 -18.797 1.00 60.14 N ATOM 680 CA ILE A 47 -2.714 19.317 -19.236 1.00 20.54 C ATOM 681 C ILE A 47 -1.681 19.075 -20.330 1.00 63.43 C ATOM 682 O ILE A 47 -1.198 20.014 -20.963 1.00 20.33 O ATOM 683 CB ILE A 47 -4.104 18.906 -19.757 1.00 31.33 C ATOM 684 CG1 ILE A 47 -5.202 19.570 -18.924 1.00 13.14 C ATOM 685 CG2 ILE A 47 -4.253 17.392 -19.730 1.00 12.03 C ATOM 686 CD1 ILE A 47 -5.117 19.253 -17.447 1.00 61.12 C ATOM 0 H ILE A 47 -3.376 21.306 -19.270 1.00 60.14 H new ATOM 0 HA ILE A 47 -2.467 18.709 -18.366 1.00 20.54 H new ATOM 0 HB ILE A 47 -4.203 19.243 -20.789 1.00 31.33 H new ATOM 0 HG12 ILE A 47 -5.146 20.650 -19.059 1.00 13.14 H new ATOM 0 HG13 ILE A 47 -6.174 19.252 -19.300 1.00 13.14 H new ATOM 0 HG21 ILE A 47 -5.240 17.117 -20.101 1.00 12.03 H new ATOM 0 HG22 ILE A 47 -3.489 16.940 -20.362 1.00 12.03 H new ATOM 0 HG23 ILE A 47 -4.137 17.033 -18.707 1.00 12.03 H new ATOM 0 HD11 ILE A 47 -5.926 19.757 -16.919 1.00 61.12 H new ATOM 0 HD12 ILE A 47 -5.204 18.176 -17.300 1.00 61.12 H new ATOM 0 HD13 ILE A 47 -4.159 19.596 -17.056 1.00 61.12 H new ATOM 697 N SER A 48 -1.347 17.807 -20.551 1.00 42.14 N ATOM 698 CA SER A 48 -0.369 17.440 -21.569 1.00 3.33 C ATOM 699 C SER A 48 -0.772 16.145 -22.267 1.00 72.11 C ATOM 700 O SER A 48 -0.136 15.103 -22.113 1.00 33.33 O ATOM 701 CB SER A 48 1.018 17.284 -20.941 1.00 74.31 C ATOM 702 OG SER A 48 1.020 16.264 -19.956 1.00 2.51 O ATOM 0 H SER A 48 -1.739 17.017 -20.039 1.00 42.14 H new ATOM 0 HA SER A 48 -0.337 18.238 -22.311 1.00 3.33 H new ATOM 0 HB2 SER A 48 1.747 17.047 -21.716 1.00 74.31 H new ATOM 0 HB3 SER A 48 1.326 18.228 -20.492 1.00 74.31 H new ATOM 0 HG SER A 48 0.701 15.426 -20.352 1.00 2.51 H new ATOM 707 N PRO A 49 -1.855 16.212 -23.056 1.00 41.11 N ATOM 708 CA PRO A 49 -2.368 15.055 -23.796 1.00 25.33 C ATOM 709 C PRO A 49 -1.443 14.638 -24.935 1.00 32.24 C ATOM 710 O PRO A 49 -1.558 13.535 -25.466 1.00 35.53 O ATOM 711 CB PRO A 49 -3.706 15.552 -24.348 1.00 51.41 C ATOM 712 CG PRO A 49 -3.555 17.032 -24.432 1.00 24.34 C ATOM 713 CD PRO A 49 -2.661 17.422 -23.287 1.00 1.35 C ATOM 0 HA PRO A 49 -2.454 14.172 -23.163 1.00 25.33 H new ATOM 0 HB2 PRO A 49 -3.916 15.119 -25.326 1.00 51.41 H new ATOM 0 HB3 PRO A 49 -4.532 15.275 -23.693 1.00 51.41 H new ATOM 0 HG2 PRO A 49 -3.118 17.326 -25.386 1.00 24.34 H new ATOM 0 HG3 PRO A 49 -4.523 17.528 -24.358 1.00 24.34 H new ATOM 0 HD2 PRO A 49 -2.036 18.279 -23.539 1.00 1.35 H new ATOM 0 HD3 PRO A 49 -3.237 17.696 -22.403 1.00 1.35 H new ATOM 718 N GLN A 50 -0.528 15.528 -25.303 1.00 11.43 N ATOM 719 CA GLN A 50 0.415 15.252 -26.380 1.00 62.25 C ATOM 720 C GLN A 50 1.129 13.924 -26.150 1.00 62.43 C ATOM 721 O GLN A 50 1.513 13.241 -27.098 1.00 51.45 O ATOM 722 CB GLN A 50 1.441 16.383 -26.491 1.00 73.41 C ATOM 723 CG GLN A 50 0.864 17.673 -27.048 1.00 14.51 C ATOM 724 CD GLN A 50 0.311 18.581 -25.967 1.00 2.20 C ATOM 725 OE1 GLN A 50 1.065 19.240 -25.249 1.00 61.40 O ATOM 726 NE2 GLN A 50 -1.010 18.620 -25.844 1.00 5.10 N ATOM 0 H GLN A 50 -0.419 16.446 -24.872 1.00 11.43 H new ATOM 0 HA GLN A 50 -0.146 15.187 -27.312 1.00 62.25 H new ATOM 0 HB2 GLN A 50 1.862 16.579 -25.505 1.00 73.41 H new ATOM 0 HB3 GLN A 50 2.262 16.056 -27.129 1.00 73.41 H new ATOM 0 HG2 GLN A 50 1.639 18.204 -27.601 1.00 14.51 H new ATOM 0 HG3 GLN A 50 0.072 17.435 -27.758 1.00 14.51 H new ATOM 0 HE21 GLN A 50 -1.596 18.057 -26.460 1.00 5.10 H new ATOM 0 HE22 GLN A 50 -1.439 19.213 -25.133 1.00 5.10 H new ATOM 733 N GLY A 51 1.304 13.563 -24.882 1.00 54.11 N ATOM 734 CA GLY A 51 1.972 12.318 -24.551 1.00 0.12 C ATOM 735 C GLY A 51 1.032 11.129 -24.584 1.00 54.20 C ATOM 736 O GLY A 51 0.269 10.906 -23.643 1.00 73.20 O ATOM 0 H GLY A 51 0.995 14.110 -24.079 1.00 54.11 H new ATOM 0 HA2 GLY A 51 2.790 12.150 -25.252 1.00 0.12 H new ATOM 0 HA3 GLY A 51 2.415 12.400 -23.558 1.00 0.12 H new ATOM 740 N TYR A 52 1.084 10.366 -25.670 1.00 45.02 N ATOM 741 CA TYR A 52 0.228 9.196 -25.824 1.00 34.24 C ATOM 742 C TYR A 52 0.917 7.942 -25.292 1.00 53.51 C ATOM 743 O TYR A 52 2.065 7.686 -25.652 1.00 55.43 O ATOM 744 CB TYR A 52 -0.146 9.001 -27.294 1.00 13.22 C ATOM 745 CG TYR A 52 -1.281 9.889 -27.753 1.00 0.04 C ATOM 746 CD1 TYR A 52 -1.180 11.273 -27.679 1.00 43.21 C ATOM 747 CD2 TYR A 52 -2.454 9.344 -28.261 1.00 4.41 C ATOM 748 CE1 TYR A 52 -2.214 12.088 -28.097 1.00 20.53 C ATOM 749 CE2 TYR A 52 -3.492 10.151 -28.681 1.00 55.41 C ATOM 750 CZ TYR A 52 -3.369 11.522 -28.598 1.00 21.25 C ATOM 751 OH TYR A 52 -4.400 12.331 -29.016 1.00 32.25 O ATOM 0 H TYR A 52 1.710 10.537 -26.457 1.00 45.02 H new ATOM 0 HA TYR A 52 -0.680 9.363 -25.244 1.00 34.24 H new ATOM 0 HB2 TYR A 52 0.730 9.197 -27.912 1.00 13.22 H new ATOM 0 HB3 TYR A 52 -0.423 7.959 -27.455 1.00 13.22 H new ATOM 0 HD1 TYR A 52 -0.278 11.719 -27.288 1.00 43.21 H new ATOM 0 HD2 TYR A 52 -2.555 8.271 -28.328 1.00 4.41 H new ATOM 0 HE1 TYR A 52 -2.119 13.162 -28.032 1.00 20.53 H new ATOM 0 HE2 TYR A 52 -4.397 9.711 -29.073 1.00 55.41 H new ATOM 0 HH TYR A 52 -5.139 11.777 -29.342 1.00 32.25 H new HETATM 760 N NH2 A 53 0.208 7.197 -24.456 1.00 11.31 N TER 763 NH2 A 53