USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 461 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 46 LYS NZ :NH3+ 153:sc= 1.25 (180deg=0) USER MOD Set 1.2: A 50 GLN : amide:sc= 1.07 K(o=2.3,f=-7.6!) USER MOD Single : A 8 TYR OH : rot -169:sc= 1.23 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.248 USER MOD Single : A 11 TYR OH : rot -8:sc= 1.27 USER MOD Single : A 12 GLN : amide:sc= 1.48 K(o=1.5,f=-3.9!) USER MOD Single : A 13 THR OG1 : rot 80:sc= 1.03 USER MOD Single : A 18 LYS NZ :NH3+ 141:sc= -0.337 (180deg=-2.84!) USER MOD Single : A 21 HIS : no HD1:sc= -0.222 X(o=-0.22,f=-0.18) USER MOD Single : A 23 ASN : amide:sc= -0.312! K(o=-0.31!,f=-0.86) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -57:sc= 0.0422 USER MOD Single : A 36 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.007) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 31:sc= 2.25 USER MOD Single : A 44 GLN :FLIP amide:sc= 0 F(o=-0.74,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.601 X(o=-0.6,f=-0.57) USER MOD Single : A 54 MET CE :methyl -176:sc= 0 (180deg=-0.0408) USER MOD Single : A 55 LYS NZ :NH3+ 178:sc= 1.13 (180deg=1.07) USER MOD ----------------------------------------------------------------- ATOM 32 N TYR A 8 -0.881 6.197 8.783 1.00 0.99 N ATOM 33 CA TYR A 8 -1.883 5.665 7.869 1.00 0.78 C ATOM 34 C TYR A 8 -3.225 5.807 8.573 1.00 0.75 C ATOM 35 O TYR A 8 -3.268 5.711 9.800 1.00 0.96 O ATOM 36 CB TYR A 8 -1.647 4.175 7.599 1.00 0.61 C ATOM 37 CG TYR A 8 -0.236 3.810 7.196 1.00 0.74 C ATOM 38 CD1 TYR A 8 0.735 3.550 8.181 1.00 0.99 C ATOM 39 CD2 TYR A 8 0.110 3.744 5.837 1.00 1.56 C ATOM 40 CE1 TYR A 8 2.054 3.247 7.805 1.00 1.16 C ATOM 41 CE2 TYR A 8 1.428 3.445 5.461 1.00 1.83 C ATOM 42 CZ TYR A 8 2.399 3.192 6.447 1.00 1.36 C ATOM 43 OH TYR A 8 3.687 2.922 6.096 1.00 1.74 O ATOM 0 HA TYR A 8 -1.842 6.199 6.920 1.00 0.78 H new ATOM 0 HB2 TYR A 8 -1.908 3.614 8.496 1.00 0.61 H new ATOM 0 HB3 TYR A 8 -2.328 3.852 6.811 1.00 0.61 H new ATOM 0 HD1 TYR A 8 0.466 3.583 9.226 1.00 0.99 H new ATOM 0 HD2 TYR A 8 -0.639 3.924 5.080 1.00 1.56 H new ATOM 0 HE1 TYR A 8 2.802 3.057 8.561 1.00 1.16 H new ATOM 0 HE2 TYR A 8 1.697 3.409 4.416 1.00 1.83 H new ATOM 0 HH TYR A 8 3.809 3.096 5.139 1.00 1.74 H new ATOM 53 N THR A 9 -4.313 5.996 7.829 1.00 0.70 N ATOM 54 CA THR A 9 -5.644 5.876 8.413 1.00 0.73 C ATOM 55 C THR A 9 -6.041 4.397 8.495 1.00 0.49 C ATOM 56 O THR A 9 -5.428 3.530 7.862 1.00 0.41 O ATOM 57 CB THR A 9 -6.682 6.697 7.633 1.00 1.01 C ATOM 58 OG1 THR A 9 -7.027 6.059 6.423 1.00 2.39 O ATOM 59 CG2 THR A 9 -6.198 8.125 7.354 1.00 1.14 C ATOM 0 H THR A 9 -4.300 6.229 6.836 1.00 0.70 H new ATOM 0 HA THR A 9 -5.618 6.287 9.422 1.00 0.73 H new ATOM 0 HB THR A 9 -7.568 6.763 8.264 1.00 1.01 H new ATOM 0 HG1 THR A 9 -7.690 6.600 5.945 1.00 2.39 H new ATOM 0 HG21 THR A 9 -6.965 8.667 6.801 1.00 1.14 H new ATOM 0 HG22 THR A 9 -6.003 8.634 8.298 1.00 1.14 H new ATOM 0 HG23 THR A 9 -5.282 8.090 6.765 1.00 1.14 H new ATOM 67 N ARG A 10 -7.109 4.111 9.248 1.00 0.54 N ATOM 68 CA ARG A 10 -7.718 2.789 9.272 1.00 0.57 C ATOM 69 C ARG A 10 -8.076 2.374 7.850 1.00 0.47 C ATOM 70 O ARG A 10 -7.686 1.301 7.399 1.00 0.45 O ATOM 71 CB ARG A 10 -8.947 2.787 10.180 1.00 0.72 C ATOM 72 CG ARG A 10 -9.294 1.358 10.625 1.00 0.96 C ATOM 73 CD ARG A 10 -10.230 0.590 9.675 1.00 1.55 C ATOM 74 NE ARG A 10 -11.510 1.285 9.446 1.00 2.36 N ATOM 75 CZ ARG A 10 -12.565 1.279 10.281 1.00 3.26 C ATOM 76 NH1 ARG A 10 -12.479 0.656 11.461 1.00 3.51 N ATOM 77 NH2 ARG A 10 -13.699 1.898 9.932 1.00 4.69 N ATOM 0 H ARG A 10 -7.569 4.791 9.853 1.00 0.54 H new ATOM 0 HA ARG A 10 -7.010 2.066 9.677 1.00 0.57 H new ATOM 0 HB2 ARG A 10 -8.759 3.410 11.055 1.00 0.72 H new ATOM 0 HB3 ARG A 10 -9.795 3.225 9.653 1.00 0.72 H new ATOM 0 HG2 ARG A 10 -8.368 0.793 10.734 1.00 0.96 H new ATOM 0 HG3 ARG A 10 -9.758 1.403 11.610 1.00 0.96 H new ATOM 0 HD2 ARG A 10 -9.727 0.441 8.719 1.00 1.55 H new ATOM 0 HD3 ARG A 10 -10.428 -0.399 10.089 1.00 1.55 H new ATOM 0 HE ARG A 10 -11.604 1.816 8.580 1.00 2.36 H new ATOM 0 HH11 ARG A 10 -11.614 0.186 11.728 1.00 3.51 H new ATOM 0 HH12 ARG A 10 -13.278 0.651 12.095 1.00 3.51 H new ATOM 0 HH21 ARG A 10 -13.764 2.375 9.033 1.00 4.69 H new ATOM 0 HH22 ARG A 10 -14.498 1.893 10.565 1.00 4.69 H new ATOM 91 N TYR A 11 -8.815 3.238 7.148 1.00 0.47 N ATOM 92 CA TYR A 11 -9.190 3.006 5.759 1.00 0.45 C ATOM 93 C TYR A 11 -7.967 2.675 4.912 1.00 0.38 C ATOM 94 O TYR A 11 -7.952 1.666 4.216 1.00 0.43 O ATOM 95 CB TYR A 11 -9.899 4.222 5.156 1.00 0.50 C ATOM 96 CG TYR A 11 -10.041 4.111 3.646 1.00 0.61 C ATOM 97 CD1 TYR A 11 -10.673 2.984 3.085 1.00 0.72 C ATOM 98 CD2 TYR A 11 -9.291 4.968 2.812 1.00 0.74 C ATOM 99 CE1 TYR A 11 -10.469 2.662 1.733 1.00 0.93 C ATOM 100 CE2 TYR A 11 -9.119 4.662 1.451 1.00 0.93 C ATOM 101 CZ TYR A 11 -9.670 3.484 0.921 1.00 1.02 C ATOM 102 OH TYR A 11 -9.433 3.133 -0.372 1.00 1.28 O ATOM 0 H TYR A 11 -9.167 4.116 7.530 1.00 0.47 H new ATOM 0 HA TYR A 11 -9.876 2.159 5.755 1.00 0.45 H new ATOM 0 HB2 TYR A 11 -10.886 4.325 5.606 1.00 0.50 H new ATOM 0 HB3 TYR A 11 -9.341 5.125 5.402 1.00 0.50 H new ATOM 0 HD1 TYR A 11 -11.315 2.367 3.695 1.00 0.72 H new ATOM 0 HD2 TYR A 11 -8.847 5.863 3.222 1.00 0.74 H new ATOM 0 HE1 TYR A 11 -10.929 1.778 1.316 1.00 0.93 H new ATOM 0 HE2 TYR A 11 -8.563 5.333 0.813 1.00 0.93 H new ATOM 0 HH TYR A 11 -9.779 2.231 -0.535 1.00 1.28 H new ATOM 112 N GLN A 12 -6.957 3.543 4.944 1.00 0.31 N ATOM 113 CA GLN A 12 -5.764 3.362 4.149 1.00 0.31 C ATOM 114 C GLN A 12 -5.155 1.984 4.425 1.00 0.29 C ATOM 115 O GLN A 12 -4.879 1.228 3.495 1.00 0.31 O ATOM 116 CB GLN A 12 -4.814 4.514 4.469 1.00 0.37 C ATOM 117 CG GLN A 12 -5.281 5.832 3.832 1.00 0.42 C ATOM 118 CD GLN A 12 -4.319 6.981 4.131 1.00 0.49 C ATOM 119 OE1 GLN A 12 -3.555 6.912 5.091 1.00 0.65 O ATOM 120 NE2 GLN A 12 -4.347 8.030 3.310 1.00 0.51 N ATOM 0 H GLN A 12 -6.951 4.384 5.521 1.00 0.31 H new ATOM 0 HA GLN A 12 -5.984 3.385 3.082 1.00 0.31 H new ATOM 0 HB2 GLN A 12 -4.743 4.637 5.550 1.00 0.37 H new ATOM 0 HB3 GLN A 12 -3.814 4.271 4.110 1.00 0.37 H new ATOM 0 HG2 GLN A 12 -5.368 5.703 2.753 1.00 0.42 H new ATOM 0 HG3 GLN A 12 -6.274 6.084 4.204 1.00 0.42 H new ATOM 0 HE21 GLN A 12 -4.998 8.046 2.525 1.00 0.51 H new ATOM 0 HE22 GLN A 12 -3.718 8.817 3.467 1.00 0.51 H new ATOM 129 N THR A 13 -5.009 1.632 5.705 1.00 0.28 N ATOM 130 CA THR A 13 -4.561 0.306 6.112 1.00 0.29 C ATOM 131 C THR A 13 -5.452 -0.791 5.507 1.00 0.31 C ATOM 132 O THR A 13 -4.953 -1.775 4.964 1.00 0.31 O ATOM 133 CB THR A 13 -4.494 0.236 7.647 1.00 0.35 C ATOM 134 OG1 THR A 13 -3.736 1.325 8.139 1.00 0.40 O ATOM 135 CG2 THR A 13 -3.826 -1.059 8.116 1.00 0.39 C ATOM 0 H THR A 13 -5.199 2.261 6.485 1.00 0.28 H new ATOM 0 HA THR A 13 -3.558 0.127 5.725 1.00 0.29 H new ATOM 0 HB THR A 13 -5.516 0.270 8.025 1.00 0.35 H new ATOM 0 HG1 THR A 13 -4.296 2.129 8.164 1.00 0.40 H new ATOM 0 HG21 THR A 13 -3.794 -1.078 9.205 1.00 0.39 H new ATOM 0 HG22 THR A 13 -4.397 -1.914 7.755 1.00 0.39 H new ATOM 0 HG23 THR A 13 -2.811 -1.108 7.722 1.00 0.39 H new ATOM 143 N LEU A 14 -6.773 -0.617 5.580 1.00 0.36 N ATOM 144 CA LEU A 14 -7.753 -1.515 4.985 1.00 0.40 C ATOM 145 C LEU A 14 -7.464 -1.717 3.497 1.00 0.41 C ATOM 146 O LEU A 14 -7.411 -2.845 3.012 1.00 0.46 O ATOM 147 CB LEU A 14 -9.165 -0.923 5.176 1.00 0.45 C ATOM 148 CG LEU A 14 -10.203 -1.944 5.642 1.00 0.71 C ATOM 149 CD1 LEU A 14 -11.552 -1.245 5.843 1.00 0.76 C ATOM 150 CD2 LEU A 14 -10.367 -3.106 4.655 1.00 1.10 C ATOM 0 H LEU A 14 -7.197 0.173 6.067 1.00 0.36 H new ATOM 0 HA LEU A 14 -7.694 -2.486 5.478 1.00 0.40 H new ATOM 0 HB2 LEU A 14 -9.114 -0.113 5.903 1.00 0.45 H new ATOM 0 HB3 LEU A 14 -9.496 -0.486 4.234 1.00 0.45 H new ATOM 0 HG LEU A 14 -9.848 -2.365 6.583 1.00 0.71 H new ATOM 0 HD11 LEU A 14 -12.293 -1.972 6.175 1.00 0.76 H new ATOM 0 HD12 LEU A 14 -11.448 -0.463 6.595 1.00 0.76 H new ATOM 0 HD13 LEU A 14 -11.876 -0.802 4.901 1.00 0.76 H new ATOM 0 HD21 LEU A 14 -11.115 -3.802 5.034 1.00 1.10 H new ATOM 0 HD22 LEU A 14 -10.688 -2.719 3.688 1.00 1.10 H new ATOM 0 HD23 LEU A 14 -9.415 -3.624 4.541 1.00 1.10 H new ATOM 162 N GLU A 15 -7.297 -0.616 2.763 1.00 0.41 N ATOM 163 CA GLU A 15 -7.103 -0.650 1.326 1.00 0.45 C ATOM 164 C GLU A 15 -5.804 -1.381 1.015 1.00 0.44 C ATOM 165 O GLU A 15 -5.763 -2.269 0.172 1.00 0.53 O ATOM 166 CB GLU A 15 -7.109 0.783 0.778 1.00 0.54 C ATOM 167 CG GLU A 15 -7.219 0.826 -0.756 1.00 0.73 C ATOM 168 CD GLU A 15 -8.488 0.154 -1.237 1.00 1.44 C ATOM 169 OE1 GLU A 15 -9.572 0.501 -0.715 1.00 2.52 O ATOM 170 OE2 GLU A 15 -8.383 -0.832 -1.998 1.00 2.50 O ATOM 0 H GLU A 15 -7.294 0.325 3.157 1.00 0.41 H new ATOM 0 HA GLU A 15 -7.914 -1.191 0.839 1.00 0.45 H new ATOM 0 HB2 GLU A 15 -7.943 1.332 1.215 1.00 0.54 H new ATOM 0 HB3 GLU A 15 -6.196 1.291 1.088 1.00 0.54 H new ATOM 0 HG2 GLU A 15 -7.203 1.862 -1.095 1.00 0.73 H new ATOM 0 HG3 GLU A 15 -6.354 0.333 -1.199 1.00 0.73 H new ATOM 177 N LEU A 16 -4.752 -1.031 1.746 1.00 0.36 N ATOM 178 CA LEU A 16 -3.450 -1.639 1.645 1.00 0.33 C ATOM 179 C LEU A 16 -3.536 -3.142 1.852 1.00 0.32 C ATOM 180 O LEU A 16 -2.978 -3.912 1.071 1.00 0.36 O ATOM 181 CB LEU A 16 -2.534 -1.003 2.684 1.00 0.29 C ATOM 182 CG LEU A 16 -1.987 0.334 2.189 1.00 0.38 C ATOM 183 CD1 LEU A 16 -1.456 1.119 3.385 1.00 0.41 C ATOM 184 CD2 LEU A 16 -0.859 0.067 1.189 1.00 0.47 C ATOM 0 H LEU A 16 -4.794 -0.290 2.446 1.00 0.36 H new ATOM 0 HA LEU A 16 -3.046 -1.471 0.647 1.00 0.33 H new ATOM 0 HB2 LEU A 16 -3.082 -0.853 3.614 1.00 0.29 H new ATOM 0 HB3 LEU A 16 -1.707 -1.678 2.906 1.00 0.29 H new ATOM 0 HG LEU A 16 -2.771 0.912 1.699 1.00 0.38 H new ATOM 0 HD11 LEU A 16 -1.062 2.077 3.046 1.00 0.41 H new ATOM 0 HD12 LEU A 16 -2.265 1.291 4.096 1.00 0.41 H new ATOM 0 HD13 LEU A 16 -0.662 0.551 3.869 1.00 0.41 H new ATOM 0 HD21 LEU A 16 -0.460 1.015 0.828 1.00 0.47 H new ATOM 0 HD22 LEU A 16 -0.065 -0.498 1.678 1.00 0.47 H new ATOM 0 HD23 LEU A 16 -1.247 -0.507 0.347 1.00 0.47 H new ATOM 196 N GLU A 17 -4.228 -3.589 2.902 1.00 0.34 N ATOM 197 CA GLU A 17 -4.329 -5.006 3.125 1.00 0.38 C ATOM 198 C GLU A 17 -5.218 -5.652 2.065 1.00 0.46 C ATOM 199 O GLU A 17 -4.900 -6.747 1.611 1.00 0.55 O ATOM 200 CB GLU A 17 -4.702 -5.293 4.581 1.00 0.65 C ATOM 201 CG GLU A 17 -3.619 -6.230 5.144 1.00 0.85 C ATOM 202 CD GLU A 17 -3.948 -6.861 6.479 1.00 1.42 C ATOM 203 OE1 GLU A 17 -4.037 -6.094 7.466 1.00 2.63 O ATOM 204 OE2 GLU A 17 -3.824 -8.103 6.561 1.00 2.04 O ATOM 0 H GLU A 17 -4.708 -3.001 3.584 1.00 0.34 H new ATOM 0 HA GLU A 17 -3.360 -5.487 2.994 1.00 0.38 H new ATOM 0 HB2 GLU A 17 -4.750 -4.369 5.157 1.00 0.65 H new ATOM 0 HB3 GLU A 17 -5.686 -5.759 4.643 1.00 0.65 H new ATOM 0 HG2 GLU A 17 -3.435 -7.024 4.420 1.00 0.85 H new ATOM 0 HG3 GLU A 17 -2.690 -5.668 5.244 1.00 0.85 H new ATOM 211 N LYS A 18 -6.259 -4.958 1.587 1.00 0.49 N ATOM 212 CA LYS A 18 -6.998 -5.423 0.419 1.00 0.59 C ATOM 213 C LYS A 18 -6.037 -5.650 -0.745 1.00 0.66 C ATOM 214 O LYS A 18 -6.077 -6.721 -1.356 1.00 0.84 O ATOM 215 CB LYS A 18 -8.153 -4.487 0.012 1.00 0.62 C ATOM 216 CG LYS A 18 -9.084 -5.190 -1.000 1.00 0.94 C ATOM 217 CD LYS A 18 -9.996 -4.269 -1.829 1.00 1.67 C ATOM 218 CE LYS A 18 -10.883 -3.297 -1.035 1.00 2.63 C ATOM 219 NZ LYS A 18 -10.102 -2.152 -0.541 1.00 3.37 N ATOM 0 H LYS A 18 -6.601 -4.085 1.988 1.00 0.49 H new ATOM 0 HA LYS A 18 -7.468 -6.367 0.693 1.00 0.59 H new ATOM 0 HB2 LYS A 18 -8.721 -4.194 0.895 1.00 0.62 H new ATOM 0 HB3 LYS A 18 -7.752 -3.573 -0.427 1.00 0.62 H new ATOM 0 HG2 LYS A 18 -8.469 -5.772 -1.686 1.00 0.94 H new ATOM 0 HG3 LYS A 18 -9.712 -5.896 -0.457 1.00 0.94 H new ATOM 0 HD2 LYS A 18 -9.370 -3.687 -2.506 1.00 1.67 H new ATOM 0 HD3 LYS A 18 -10.641 -4.893 -2.448 1.00 1.67 H new ATOM 0 HE2 LYS A 18 -11.696 -2.941 -1.668 1.00 2.63 H new ATOM 0 HE3 LYS A 18 -11.339 -3.820 -0.195 1.00 2.63 H new ATOM 0 HZ1 LYS A 18 -10.670 -1.284 -0.620 1.00 3.37 H new ATOM 0 HZ2 LYS A 18 -9.847 -2.309 0.455 1.00 3.37 H new ATOM 0 HZ3 LYS A 18 -9.236 -2.052 -1.108 1.00 3.37 H new ATOM 233 N GLU A 19 -5.180 -4.674 -1.075 1.00 0.59 N ATOM 234 CA GLU A 19 -4.315 -4.921 -2.220 1.00 0.76 C ATOM 235 C GLU A 19 -3.358 -6.063 -1.927 1.00 0.70 C ATOM 236 O GLU A 19 -3.285 -6.975 -2.739 1.00 0.90 O ATOM 237 CB GLU A 19 -3.684 -3.684 -2.837 1.00 1.02 C ATOM 238 CG GLU A 19 -2.925 -2.813 -1.853 1.00 1.92 C ATOM 239 CD GLU A 19 -2.060 -1.831 -2.601 1.00 2.73 C ATOM 240 OE1 GLU A 19 -2.415 -1.529 -3.762 1.00 2.52 O ATOM 241 OE2 GLU A 19 -1.045 -1.408 -2.024 1.00 4.39 O ATOM 0 H GLU A 19 -5.073 -3.776 -0.604 1.00 0.59 H new ATOM 0 HA GLU A 19 -4.958 -5.251 -3.036 1.00 0.76 H new ATOM 0 HB2 GLU A 19 -3.003 -3.995 -3.629 1.00 1.02 H new ATOM 0 HB3 GLU A 19 -4.466 -3.086 -3.305 1.00 1.02 H new ATOM 0 HG2 GLU A 19 -3.625 -2.279 -1.211 1.00 1.92 H new ATOM 0 HG3 GLU A 19 -2.308 -3.434 -1.204 1.00 1.92 H new ATOM 248 N PHE A 20 -2.715 -6.087 -0.756 1.00 0.55 N ATOM 249 CA PHE A 20 -1.876 -7.211 -0.355 1.00 0.61 C ATOM 250 C PHE A 20 -2.586 -8.549 -0.603 1.00 0.66 C ATOM 251 O PHE A 20 -2.025 -9.437 -1.245 1.00 0.76 O ATOM 252 CB PHE A 20 -1.452 -7.063 1.115 1.00 0.61 C ATOM 253 CG PHE A 20 -0.371 -8.034 1.564 1.00 0.72 C ATOM 254 CD1 PHE A 20 -0.664 -9.409 1.646 1.00 0.85 C ATOM 255 CD2 PHE A 20 0.850 -7.553 2.064 1.00 1.10 C ATOM 256 CE1 PHE A 20 0.304 -10.313 2.091 1.00 0.97 C ATOM 257 CE2 PHE A 20 1.785 -8.451 2.593 1.00 1.30 C ATOM 258 CZ PHE A 20 1.528 -9.831 2.571 1.00 1.08 C ATOM 0 H PHE A 20 -2.763 -5.335 -0.069 1.00 0.55 H new ATOM 0 HA PHE A 20 -0.976 -7.205 -0.969 1.00 0.61 H new ATOM 0 HB2 PHE A 20 -1.097 -6.045 1.276 1.00 0.61 H new ATOM 0 HB3 PHE A 20 -2.329 -7.199 1.748 1.00 0.61 H new ATOM 0 HD1 PHE A 20 -1.643 -9.767 1.363 1.00 0.85 H new ATOM 0 HD2 PHE A 20 1.067 -6.495 2.041 1.00 1.10 H new ATOM 0 HE1 PHE A 20 0.110 -11.375 2.065 1.00 0.97 H new ATOM 0 HE2 PHE A 20 2.706 -8.081 3.019 1.00 1.30 H new ATOM 0 HZ PHE A 20 2.277 -10.523 2.926 1.00 1.08 H new ATOM 268 N HIS A 21 -3.806 -8.699 -0.073 1.00 0.66 N ATOM 269 CA HIS A 21 -4.623 -9.896 -0.230 1.00 0.76 C ATOM 270 C HIS A 21 -4.878 -10.198 -1.705 1.00 0.80 C ATOM 271 O HIS A 21 -4.963 -11.366 -2.081 1.00 1.10 O ATOM 272 CB HIS A 21 -5.968 -9.736 0.492 1.00 0.85 C ATOM 273 CG HIS A 21 -5.878 -9.533 1.982 1.00 1.95 C ATOM 274 ND1 HIS A 21 -4.912 -10.038 2.823 1.00 3.12 N ATOM 275 CD2 HIS A 21 -6.775 -8.840 2.751 1.00 3.10 C ATOM 276 CE1 HIS A 21 -5.221 -9.645 4.072 1.00 4.44 C ATOM 277 NE2 HIS A 21 -6.352 -8.919 4.079 1.00 4.47 N ATOM 0 H HIS A 21 -4.256 -7.975 0.487 1.00 0.66 H new ATOM 0 HA HIS A 21 -4.072 -10.726 0.212 1.00 0.76 H new ATOM 0 HB2 HIS A 21 -6.496 -8.887 0.057 1.00 0.85 H new ATOM 0 HB3 HIS A 21 -6.573 -10.622 0.298 1.00 0.85 H new ATOM 0 HD2 HIS A 21 -7.654 -8.324 2.393 1.00 3.10 H new ATOM 0 HE1 HIS A 21 -4.639 -9.881 4.950 1.00 4.44 H new ATOM 0 HE2 HIS A 21 -6.810 -8.508 4.892 1.00 4.47 H new ATOM 285 N PHE A 22 -4.999 -9.157 -2.531 1.00 0.69 N ATOM 286 CA PHE A 22 -5.227 -9.255 -3.961 1.00 0.77 C ATOM 287 C PHE A 22 -3.890 -9.261 -4.724 1.00 0.64 C ATOM 288 O PHE A 22 -3.296 -10.325 -4.925 1.00 1.23 O ATOM 289 CB PHE A 22 -6.175 -8.112 -4.356 1.00 0.98 C ATOM 290 CG PHE A 22 -6.579 -8.072 -5.813 1.00 1.25 C ATOM 291 CD1 PHE A 22 -7.439 -9.060 -6.327 1.00 1.70 C ATOM 292 CD2 PHE A 22 -6.169 -7.004 -6.633 1.00 1.42 C ATOM 293 CE1 PHE A 22 -7.867 -8.993 -7.664 1.00 2.03 C ATOM 294 CE2 PHE A 22 -6.594 -6.941 -7.971 1.00 1.77 C ATOM 295 CZ PHE A 22 -7.438 -7.939 -8.489 1.00 1.97 C ATOM 0 H PHE A 22 -4.938 -8.193 -2.205 1.00 0.69 H new ATOM 0 HA PHE A 22 -5.704 -10.197 -4.232 1.00 0.77 H new ATOM 0 HB2 PHE A 22 -7.077 -8.186 -3.749 1.00 0.98 H new ATOM 0 HB3 PHE A 22 -5.698 -7.165 -4.104 1.00 0.98 H new ATOM 0 HD1 PHE A 22 -7.770 -9.870 -5.694 1.00 1.70 H new ATOM 0 HD2 PHE A 22 -5.527 -6.232 -6.234 1.00 1.42 H new ATOM 0 HE1 PHE A 22 -8.526 -9.752 -8.058 1.00 2.03 H new ATOM 0 HE2 PHE A 22 -6.272 -6.126 -8.602 1.00 1.77 H new ATOM 0 HZ PHE A 22 -7.756 -7.896 -9.520 1.00 1.97 H new ATOM 305 N ASN A 23 -3.396 -8.090 -5.138 1.00 0.77 N ATOM 306 CA ASN A 23 -2.198 -7.917 -5.916 1.00 1.01 C ATOM 307 C ASN A 23 -1.072 -7.641 -4.921 1.00 0.99 C ATOM 308 O ASN A 23 -1.054 -6.608 -4.251 1.00 1.30 O ATOM 309 CB ASN A 23 -2.404 -6.751 -6.892 1.00 1.31 C ATOM 310 CG ASN A 23 -1.060 -6.334 -7.458 1.00 1.57 C ATOM 311 OD1 ASN A 23 -0.688 -6.704 -8.564 1.00 2.40 O ATOM 312 ND2 ASN A 23 -0.284 -5.644 -6.635 1.00 1.22 N ATOM 0 H ASN A 23 -3.853 -7.204 -4.922 1.00 0.77 H new ATOM 0 HA ASN A 23 -1.952 -8.796 -6.512 1.00 1.01 H new ATOM 0 HB2 ASN A 23 -3.075 -7.049 -7.698 1.00 1.31 H new ATOM 0 HB3 ASN A 23 -2.874 -5.911 -6.380 1.00 1.31 H new ATOM 0 HD21 ASN A 23 0.666 -5.400 -6.914 1.00 1.22 H new ATOM 0 HD22 ASN A 23 -0.637 -5.357 -5.722 1.00 1.22 H new ATOM 319 N ARG A 24 -0.093 -8.534 -4.872 1.00 0.94 N ATOM 320 CA ARG A 24 0.920 -8.525 -3.835 1.00 0.96 C ATOM 321 C ARG A 24 1.956 -7.394 -3.994 1.00 0.88 C ATOM 322 O ARG A 24 2.399 -6.830 -2.993 1.00 1.09 O ATOM 323 CB ARG A 24 1.590 -9.905 -3.846 1.00 1.15 C ATOM 324 CG ARG A 24 1.710 -10.581 -2.473 1.00 1.07 C ATOM 325 CD ARG A 24 1.070 -11.979 -2.407 1.00 1.51 C ATOM 326 NE ARG A 24 -0.310 -11.962 -2.922 1.00 2.91 N ATOM 327 CZ ARG A 24 -1.461 -12.205 -2.279 1.00 3.87 C ATOM 328 NH1 ARG A 24 -1.494 -12.625 -1.011 1.00 3.77 N ATOM 329 NH2 ARG A 24 -2.592 -12.028 -2.962 1.00 5.52 N ATOM 0 H ARG A 24 0.018 -9.285 -5.553 1.00 0.94 H new ATOM 0 HA ARG A 24 0.444 -8.325 -2.875 1.00 0.96 H new ATOM 0 HB2 ARG A 24 1.025 -10.561 -4.509 1.00 1.15 H new ATOM 0 HB3 ARG A 24 2.588 -9.804 -4.273 1.00 1.15 H new ATOM 0 HG2 ARG A 24 2.765 -10.662 -2.210 1.00 1.07 H new ATOM 0 HG3 ARG A 24 1.243 -9.943 -1.723 1.00 1.07 H new ATOM 0 HD2 ARG A 24 1.668 -12.682 -2.987 1.00 1.51 H new ATOM 0 HD3 ARG A 24 1.071 -12.333 -1.376 1.00 1.51 H new ATOM 0 HE ARG A 24 -0.403 -11.732 -3.911 1.00 2.91 H new ATOM 0 HH11 ARG A 24 -0.624 -12.771 -0.499 1.00 3.77 H new ATOM 0 HH12 ARG A 24 -2.389 -12.799 -0.555 1.00 3.77 H new ATOM 0 HH21 ARG A 24 -2.558 -11.720 -3.934 1.00 5.52 H new ATOM 0 HH22 ARG A 24 -3.491 -12.201 -2.513 1.00 5.52 H new ATOM 343 N TYR A 25 2.411 -7.120 -5.224 1.00 0.77 N ATOM 344 CA TYR A 25 3.559 -6.263 -5.507 1.00 0.87 C ATOM 345 C TYR A 25 3.165 -5.138 -6.466 1.00 0.79 C ATOM 346 O TYR A 25 2.382 -5.371 -7.383 1.00 1.05 O ATOM 347 CB TYR A 25 4.662 -7.128 -6.123 1.00 1.02 C ATOM 348 CG TYR A 25 5.139 -8.259 -5.229 1.00 1.25 C ATOM 349 CD1 TYR A 25 5.740 -7.967 -3.991 1.00 1.72 C ATOM 350 CD2 TYR A 25 4.947 -9.600 -5.613 1.00 1.41 C ATOM 351 CE1 TYR A 25 6.107 -9.009 -3.124 1.00 1.94 C ATOM 352 CE2 TYR A 25 5.298 -10.641 -4.735 1.00 1.67 C ATOM 353 CZ TYR A 25 5.872 -10.344 -3.488 1.00 1.78 C ATOM 354 OH TYR A 25 6.158 -11.342 -2.604 1.00 2.07 O ATOM 0 H TYR A 25 1.978 -7.499 -6.066 1.00 0.77 H new ATOM 0 HA TYR A 25 3.916 -5.803 -4.585 1.00 0.87 H new ATOM 0 HB2 TYR A 25 4.297 -7.550 -7.060 1.00 1.02 H new ATOM 0 HB3 TYR A 25 5.512 -6.492 -6.370 1.00 1.02 H new ATOM 0 HD1 TYR A 25 5.919 -6.941 -3.707 1.00 1.72 H new ATOM 0 HD2 TYR A 25 4.530 -9.829 -6.582 1.00 1.41 H new ATOM 0 HE1 TYR A 25 6.571 -8.783 -2.175 1.00 1.94 H new ATOM 0 HE2 TYR A 25 5.126 -11.669 -5.020 1.00 1.67 H new ATOM 0 HH TYR A 25 5.938 -12.208 -3.006 1.00 2.07 H new ATOM 364 N LEU A 26 3.673 -3.921 -6.246 1.00 0.77 N ATOM 365 CA LEU A 26 3.203 -2.724 -6.920 1.00 0.78 C ATOM 366 C LEU A 26 4.010 -2.439 -8.184 1.00 0.79 C ATOM 367 O LEU A 26 5.186 -2.086 -8.112 1.00 1.05 O ATOM 368 CB LEU A 26 3.321 -1.521 -5.981 1.00 0.92 C ATOM 369 CG LEU A 26 2.272 -1.513 -4.865 1.00 1.20 C ATOM 370 CD1 LEU A 26 2.326 -0.147 -4.181 1.00 1.61 C ATOM 371 CD2 LEU A 26 0.841 -1.761 -5.351 1.00 1.11 C ATOM 0 H LEU A 26 4.431 -3.746 -5.586 1.00 0.77 H new ATOM 0 HA LEU A 26 2.163 -2.890 -7.199 1.00 0.78 H new ATOM 0 HB2 LEU A 26 4.315 -1.515 -5.534 1.00 0.92 H new ATOM 0 HB3 LEU A 26 3.227 -0.605 -6.564 1.00 0.92 H new ATOM 0 HG LEU A 26 2.514 -2.333 -4.189 1.00 1.20 H new ATOM 0 HD11 LEU A 26 1.588 -0.112 -3.380 1.00 1.61 H new ATOM 0 HD12 LEU A 26 3.321 0.013 -3.765 1.00 1.61 H new ATOM 0 HD13 LEU A 26 2.108 0.634 -4.910 1.00 1.61 H new ATOM 0 HD21 LEU A 26 0.159 -1.740 -4.501 1.00 1.11 H new ATOM 0 HD22 LEU A 26 0.559 -0.985 -6.062 1.00 1.11 H new ATOM 0 HD23 LEU A 26 0.785 -2.735 -5.836 1.00 1.11 H new ATOM 383 N THR A 27 3.360 -2.501 -9.346 1.00 0.88 N ATOM 384 CA THR A 27 4.001 -2.282 -10.638 1.00 1.20 C ATOM 385 C THR A 27 4.168 -0.779 -10.950 1.00 1.29 C ATOM 386 O THR A 27 3.746 -0.300 -11.998 1.00 2.81 O ATOM 387 CB THR A 27 3.267 -3.115 -11.712 1.00 1.69 C ATOM 388 OG1 THR A 27 3.971 -3.114 -12.936 1.00 2.72 O ATOM 389 CG2 THR A 27 1.812 -2.697 -11.962 1.00 1.46 C ATOM 0 H THR A 27 2.363 -2.707 -9.415 1.00 0.88 H new ATOM 0 HA THR A 27 5.029 -2.644 -10.623 1.00 1.20 H new ATOM 0 HB THR A 27 3.235 -4.122 -11.297 1.00 1.69 H new ATOM 0 HG1 THR A 27 4.098 -2.191 -13.240 1.00 2.72 H new ATOM 0 HG21 THR A 27 1.377 -3.336 -12.730 1.00 1.46 H new ATOM 0 HG22 THR A 27 1.241 -2.799 -11.039 1.00 1.46 H new ATOM 0 HG23 THR A 27 1.784 -1.659 -12.294 1.00 1.46 H new ATOM 397 N ARG A 28 4.820 -0.034 -10.044 1.00 1.18 N ATOM 398 CA ARG A 28 5.354 1.325 -10.206 1.00 1.12 C ATOM 399 C ARG A 28 4.287 2.398 -10.430 1.00 0.90 C ATOM 400 O ARG A 28 4.102 3.278 -9.592 1.00 0.98 O ATOM 401 CB ARG A 28 6.440 1.325 -11.297 1.00 1.66 C ATOM 402 CG ARG A 28 7.143 2.680 -11.461 1.00 1.85 C ATOM 403 CD ARG A 28 8.229 2.571 -12.540 1.00 3.04 C ATOM 404 NE ARG A 28 8.866 3.873 -12.802 1.00 3.36 N ATOM 405 CZ ARG A 28 9.807 4.092 -13.737 1.00 4.45 C ATOM 406 NH1 ARG A 28 10.251 3.076 -14.485 1.00 5.51 N ATOM 407 NH2 ARG A 28 10.299 5.323 -13.920 1.00 5.22 N ATOM 0 H ARG A 28 5.001 -0.395 -9.107 1.00 1.18 H new ATOM 0 HA ARG A 28 5.807 1.610 -9.257 1.00 1.12 H new ATOM 0 HB2 ARG A 28 7.184 0.565 -11.058 1.00 1.66 H new ATOM 0 HB3 ARG A 28 5.989 1.041 -12.248 1.00 1.66 H new ATOM 0 HG2 ARG A 28 6.418 3.446 -11.737 1.00 1.85 H new ATOM 0 HG3 ARG A 28 7.587 2.987 -10.514 1.00 1.85 H new ATOM 0 HD2 ARG A 28 8.985 1.852 -12.224 1.00 3.04 H new ATOM 0 HD3 ARG A 28 7.790 2.188 -13.461 1.00 3.04 H new ATOM 0 HE ARG A 28 8.572 4.666 -12.233 1.00 3.36 H new ATOM 0 HH11 ARG A 28 9.876 2.138 -14.345 1.00 5.51 H new ATOM 0 HH12 ARG A 28 10.965 3.239 -15.195 1.00 5.51 H new ATOM 0 HH21 ARG A 28 9.960 6.098 -13.349 1.00 5.22 H new ATOM 0 HH22 ARG A 28 11.013 5.487 -14.630 1.00 5.22 H new ATOM 421 N ARG A 29 3.578 2.317 -11.550 1.00 0.83 N ATOM 422 CA ARG A 29 2.560 3.278 -11.946 1.00 0.92 C ATOM 423 C ARG A 29 1.460 3.204 -10.898 1.00 0.87 C ATOM 424 O ARG A 29 1.037 4.232 -10.366 1.00 1.05 O ATOM 425 CB ARG A 29 2.042 2.908 -13.351 1.00 1.02 C ATOM 426 CG ARG A 29 1.114 3.932 -14.034 1.00 1.37 C ATOM 427 CD ARG A 29 -0.128 4.281 -13.198 1.00 1.81 C ATOM 428 NE ARG A 29 -1.318 4.665 -13.972 1.00 1.91 N ATOM 429 CZ ARG A 29 -1.547 5.821 -14.607 1.00 2.50 C ATOM 430 NH1 ARG A 29 -0.534 6.582 -15.031 1.00 3.62 N ATOM 431 NH2 ARG A 29 -2.814 6.198 -14.785 1.00 3.16 N ATOM 0 H ARG A 29 3.700 1.561 -12.224 1.00 0.83 H new ATOM 0 HA ARG A 29 2.945 4.296 -12.000 1.00 0.92 H new ATOM 0 HB2 ARG A 29 2.903 2.742 -13.999 1.00 1.02 H new ATOM 0 HB3 ARG A 29 1.509 1.960 -13.279 1.00 1.02 H new ATOM 0 HG2 ARG A 29 1.676 4.844 -14.234 1.00 1.37 H new ATOM 0 HG3 ARG A 29 0.795 3.536 -14.998 1.00 1.37 H new ATOM 0 HD2 ARG A 29 -0.381 3.422 -12.576 1.00 1.81 H new ATOM 0 HD3 ARG A 29 0.126 5.099 -12.524 1.00 1.81 H new ATOM 0 HE ARG A 29 -2.058 3.966 -14.032 1.00 1.91 H new ATOM 0 HH11 ARG A 29 0.429 6.284 -14.872 1.00 3.62 H new ATOM 0 HH12 ARG A 29 -0.723 7.460 -15.514 1.00 3.62 H new ATOM 0 HH21 ARG A 29 -3.574 5.611 -14.441 1.00 3.16 H new ATOM 0 HH22 ARG A 29 -3.023 7.073 -15.265 1.00 3.16 H new ATOM 445 N ARG A 30 1.029 1.980 -10.572 1.00 0.74 N ATOM 446 CA ARG A 30 -0.048 1.792 -9.630 1.00 0.80 C ATOM 447 C ARG A 30 0.300 2.524 -8.333 1.00 0.80 C ATOM 448 O ARG A 30 -0.550 3.231 -7.832 1.00 0.94 O ATOM 449 CB ARG A 30 -0.351 0.303 -9.425 1.00 0.84 C ATOM 450 CG ARG A 30 -1.859 -0.004 -9.305 1.00 1.34 C ATOM 451 CD ARG A 30 -2.698 0.927 -8.406 1.00 1.60 C ATOM 452 NE ARG A 30 -3.653 0.209 -7.545 1.00 1.28 N ATOM 453 CZ ARG A 30 -3.299 -0.375 -6.392 1.00 1.81 C ATOM 454 NH1 ARG A 30 -2.009 -0.491 -6.084 1.00 3.55 N ATOM 455 NH2 ARG A 30 -4.202 -0.831 -5.524 1.00 2.11 N ATOM 0 H ARG A 30 1.416 1.116 -10.952 1.00 0.74 H new ATOM 0 HA ARG A 30 -0.970 2.222 -10.021 1.00 0.80 H new ATOM 0 HB2 ARG A 30 0.062 -0.263 -10.260 1.00 0.84 H new ATOM 0 HB3 ARG A 30 0.156 -0.043 -8.524 1.00 0.84 H new ATOM 0 HG2 ARG A 30 -2.289 0.016 -10.307 1.00 1.34 H new ATOM 0 HG3 ARG A 30 -1.968 -1.022 -8.932 1.00 1.34 H new ATOM 0 HD2 ARG A 30 -2.027 1.515 -7.779 1.00 1.60 H new ATOM 0 HD3 ARG A 30 -3.245 1.630 -9.035 1.00 1.60 H new ATOM 0 HE ARG A 30 -4.628 0.154 -7.840 1.00 1.28 H new ATOM 0 HH11 ARG A 30 -1.298 -0.137 -6.724 1.00 3.55 H new ATOM 0 HH12 ARG A 30 -1.732 -0.934 -5.208 1.00 3.55 H new ATOM 0 HH21 ARG A 30 -5.197 -0.740 -5.729 1.00 2.11 H new ATOM 0 HH22 ARG A 30 -3.898 -1.271 -4.655 1.00 2.11 H new ATOM 469 N ARG A 31 1.526 2.435 -7.804 1.00 0.74 N ATOM 470 CA ARG A 31 1.931 3.200 -6.620 1.00 0.88 C ATOM 471 C ARG A 31 1.440 4.653 -6.639 1.00 0.87 C ATOM 472 O ARG A 31 0.872 5.118 -5.653 1.00 0.95 O ATOM 473 CB ARG A 31 3.436 3.156 -6.448 1.00 1.03 C ATOM 474 CG ARG A 31 3.595 3.361 -4.944 1.00 1.58 C ATOM 475 CD ARG A 31 4.895 4.004 -4.594 1.00 2.03 C ATOM 476 NE ARG A 31 5.017 5.337 -5.215 1.00 3.08 N ATOM 477 CZ ARG A 31 6.127 5.874 -5.749 1.00 3.72 C ATOM 478 NH1 ARG A 31 7.311 5.276 -5.577 1.00 4.00 N ATOM 479 NH2 ARG A 31 6.050 7.008 -6.453 1.00 4.74 N ATOM 0 H ARG A 31 2.260 1.835 -8.181 1.00 0.74 H new ATOM 0 HA ARG A 31 1.451 2.721 -5.767 1.00 0.88 H new ATOM 0 HB2 ARG A 31 3.856 2.205 -6.776 1.00 1.03 H new ATOM 0 HB3 ARG A 31 3.934 3.938 -7.020 1.00 1.03 H new ATOM 0 HG2 ARG A 31 2.776 3.979 -4.575 1.00 1.58 H new ATOM 0 HG3 ARG A 31 3.521 2.398 -4.439 1.00 1.58 H new ATOM 0 HD2 ARG A 31 4.978 4.096 -3.511 1.00 2.03 H new ATOM 0 HD3 ARG A 31 5.718 3.370 -4.924 1.00 2.03 H new ATOM 0 HE ARG A 31 4.173 5.909 -5.242 1.00 3.08 H new ATOM 0 HH11 ARG A 31 7.372 4.411 -5.040 1.00 4.00 H new ATOM 0 HH12 ARG A 31 8.153 5.685 -5.983 1.00 4.00 H new ATOM 0 HH21 ARG A 31 5.148 7.466 -6.585 1.00 4.74 H new ATOM 0 HH22 ARG A 31 6.893 7.415 -6.858 1.00 4.74 H new ATOM 493 N ILE A 32 1.658 5.383 -7.732 1.00 0.84 N ATOM 494 CA ILE A 32 1.116 6.738 -7.803 1.00 0.87 C ATOM 495 C ILE A 32 -0.406 6.710 -7.665 1.00 0.86 C ATOM 496 O ILE A 32 -0.981 7.450 -6.869 1.00 0.88 O ATOM 497 CB ILE A 32 1.599 7.460 -9.072 1.00 0.92 C ATOM 498 CG1 ILE A 32 3.058 7.925 -8.915 1.00 0.94 C ATOM 499 CG2 ILE A 32 0.689 8.641 -9.441 1.00 1.04 C ATOM 500 CD1 ILE A 32 3.277 8.952 -7.793 1.00 0.95 C ATOM 0 H ILE A 32 2.184 5.075 -8.550 1.00 0.84 H new ATOM 0 HA ILE A 32 1.496 7.320 -6.964 1.00 0.87 H new ATOM 0 HB ILE A 32 1.550 6.743 -9.891 1.00 0.92 H new ATOM 0 HG12 ILE A 32 3.686 7.055 -8.723 1.00 0.94 H new ATOM 0 HG13 ILE A 32 3.393 8.357 -9.858 1.00 0.94 H new ATOM 0 HG21 ILE A 32 1.066 9.123 -10.343 1.00 1.04 H new ATOM 0 HG22 ILE A 32 -0.323 8.278 -9.619 1.00 1.04 H new ATOM 0 HG23 ILE A 32 0.677 9.361 -8.623 1.00 1.04 H new ATOM 0 HD11 ILE A 32 4.331 9.226 -7.751 1.00 0.95 H new ATOM 0 HD12 ILE A 32 2.679 9.841 -7.992 1.00 0.95 H new ATOM 0 HD13 ILE A 32 2.976 8.518 -6.839 1.00 0.95 H new ATOM 512 N GLU A 33 -1.070 5.845 -8.423 1.00 0.86 N ATOM 513 CA GLU A 33 -2.505 5.728 -8.389 1.00 0.85 C ATOM 514 C GLU A 33 -3.010 5.327 -6.992 1.00 0.78 C ATOM 515 O GLU A 33 -4.036 5.850 -6.563 1.00 0.76 O ATOM 516 CB GLU A 33 -2.858 4.654 -9.422 1.00 0.95 C ATOM 517 CG GLU A 33 -3.164 5.265 -10.783 1.00 1.19 C ATOM 518 CD GLU A 33 -3.511 4.196 -11.813 1.00 2.19 C ATOM 519 OE1 GLU A 33 -3.394 3.000 -11.472 1.00 3.07 O ATOM 520 OE2 GLU A 33 -3.763 4.590 -12.975 1.00 3.24 O ATOM 0 H GLU A 33 -0.617 5.207 -9.078 1.00 0.86 H new ATOM 0 HA GLU A 33 -2.979 6.683 -8.616 1.00 0.85 H new ATOM 0 HB2 GLU A 33 -2.029 3.952 -9.516 1.00 0.95 H new ATOM 0 HB3 GLU A 33 -3.721 4.085 -9.076 1.00 0.95 H new ATOM 0 HG2 GLU A 33 -3.995 5.965 -10.690 1.00 1.19 H new ATOM 0 HG3 GLU A 33 -2.303 5.837 -11.128 1.00 1.19 H new ATOM 527 N ILE A 34 -2.344 4.421 -6.255 1.00 0.80 N ATOM 528 CA ILE A 34 -2.829 4.052 -4.943 1.00 0.77 C ATOM 529 C ILE A 34 -2.594 5.272 -4.058 1.00 0.73 C ATOM 530 O ILE A 34 -3.478 5.655 -3.297 1.00 0.75 O ATOM 531 CB ILE A 34 -2.198 2.751 -4.396 1.00 0.81 C ATOM 532 CG1 ILE A 34 -2.294 2.738 -2.871 1.00 0.92 C ATOM 533 CG2 ILE A 34 -0.714 2.521 -4.686 1.00 0.92 C ATOM 534 CD1 ILE A 34 -2.318 1.325 -2.313 1.00 1.13 C ATOM 0 H ILE A 34 -1.489 3.948 -6.549 1.00 0.80 H new ATOM 0 HA ILE A 34 -3.889 3.800 -4.975 1.00 0.77 H new ATOM 0 HB ILE A 34 -2.765 1.976 -4.912 1.00 0.81 H new ATOM 0 HG12 ILE A 34 -1.447 3.279 -2.450 1.00 0.92 H new ATOM 0 HG13 ILE A 34 -3.196 3.266 -2.560 1.00 0.92 H new ATOM 0 HG21 ILE A 34 -0.400 1.574 -4.247 1.00 0.92 H new ATOM 0 HG22 ILE A 34 -0.554 2.492 -5.764 1.00 0.92 H new ATOM 0 HG23 ILE A 34 -0.129 3.333 -4.254 1.00 0.92 H new ATOM 0 HD11 ILE A 34 -2.387 1.364 -1.226 1.00 1.13 H new ATOM 0 HD12 ILE A 34 -3.180 0.791 -2.712 1.00 1.13 H new ATOM 0 HD13 ILE A 34 -1.404 0.805 -2.600 1.00 1.13 H new ATOM 546 N ALA A 35 -1.436 5.928 -4.181 1.00 0.71 N ATOM 547 CA ALA A 35 -1.202 7.141 -3.425 1.00 0.73 C ATOM 548 C ALA A 35 -2.313 8.150 -3.662 1.00 0.73 C ATOM 549 O ALA A 35 -2.763 8.739 -2.693 1.00 0.76 O ATOM 550 CB ALA A 35 0.170 7.750 -3.739 1.00 0.84 C ATOM 0 H ALA A 35 -0.667 5.640 -4.786 1.00 0.71 H new ATOM 0 HA ALA A 35 -1.204 6.873 -2.368 1.00 0.73 H new ATOM 0 HB1 ALA A 35 0.308 8.658 -3.152 1.00 0.84 H new ATOM 0 HB2 ALA A 35 0.952 7.034 -3.488 1.00 0.84 H new ATOM 0 HB3 ALA A 35 0.227 7.992 -4.800 1.00 0.84 H new ATOM 556 N HIS A 36 -2.801 8.313 -4.893 1.00 0.75 N ATOM 557 CA HIS A 36 -4.003 9.107 -5.151 1.00 0.76 C ATOM 558 C HIS A 36 -5.226 8.554 -4.424 1.00 0.73 C ATOM 559 O HIS A 36 -5.871 9.287 -3.678 1.00 0.76 O ATOM 560 CB HIS A 36 -4.254 9.246 -6.658 1.00 0.81 C ATOM 561 CG HIS A 36 -3.142 9.968 -7.366 1.00 0.86 C ATOM 562 ND1 HIS A 36 -2.969 10.082 -8.726 1.00 0.98 N ATOM 563 CD2 HIS A 36 -2.152 10.685 -6.755 1.00 0.92 C ATOM 564 CE1 HIS A 36 -1.890 10.860 -8.925 1.00 1.02 C ATOM 565 NE2 HIS A 36 -1.357 11.252 -7.755 1.00 1.00 N ATOM 0 H HIS A 36 -2.381 7.905 -5.728 1.00 0.75 H new ATOM 0 HA HIS A 36 -3.827 10.104 -4.747 1.00 0.76 H new ATOM 0 HB2 HIS A 36 -4.375 8.255 -7.095 1.00 0.81 H new ATOM 0 HB3 HIS A 36 -5.190 9.781 -6.819 1.00 0.81 H new ATOM 0 HD2 HIS A 36 -2.009 10.794 -5.690 1.00 0.92 H new ATOM 0 HE1 HIS A 36 -1.503 11.133 -9.896 1.00 1.02 H new ATOM 0 HE2 HIS A 36 -0.537 11.844 -7.623 1.00 1.00 H new ATOM 573 N ALA A 37 -5.544 7.274 -4.628 1.00 0.72 N ATOM 574 CA ALA A 37 -6.699 6.635 -4.007 1.00 0.73 C ATOM 575 C ALA A 37 -6.720 6.841 -2.490 1.00 0.74 C ATOM 576 O ALA A 37 -7.786 7.010 -1.902 1.00 0.81 O ATOM 577 CB ALA A 37 -6.721 5.143 -4.346 1.00 0.72 C ATOM 0 H ALA A 37 -5.004 6.652 -5.231 1.00 0.72 H new ATOM 0 HA ALA A 37 -7.595 7.107 -4.410 1.00 0.73 H new ATOM 0 HB1 ALA A 37 -7.587 4.676 -3.877 1.00 0.72 H new ATOM 0 HB2 ALA A 37 -6.781 5.016 -5.427 1.00 0.72 H new ATOM 0 HB3 ALA A 37 -5.810 4.672 -3.976 1.00 0.72 H new ATOM 583 N LEU A 38 -5.549 6.815 -1.849 1.00 0.71 N ATOM 584 CA LEU A 38 -5.449 6.957 -0.408 1.00 0.70 C ATOM 585 C LEU A 38 -5.267 8.414 -0.004 1.00 0.65 C ATOM 586 O LEU A 38 -5.694 8.824 1.071 1.00 0.57 O ATOM 587 CB LEU A 38 -4.273 6.136 0.091 1.00 0.70 C ATOM 588 CG LEU A 38 -4.331 4.646 -0.261 1.00 0.96 C ATOM 589 CD1 LEU A 38 -3.242 3.858 0.471 1.00 1.25 C ATOM 590 CD2 LEU A 38 -5.682 4.004 0.002 1.00 1.68 C ATOM 0 H LEU A 38 -4.651 6.695 -2.318 1.00 0.71 H new ATOM 0 HA LEU A 38 -6.376 6.599 0.040 1.00 0.70 H new ATOM 0 HB2 LEU A 38 -3.355 6.556 -0.320 1.00 0.70 H new ATOM 0 HB3 LEU A 38 -4.212 6.236 1.175 1.00 0.70 H new ATOM 0 HG LEU A 38 -4.160 4.603 -1.337 1.00 0.96 H new ATOM 0 HD11 LEU A 38 -3.310 2.805 0.200 1.00 1.25 H new ATOM 0 HD12 LEU A 38 -2.262 4.243 0.188 1.00 1.25 H new ATOM 0 HD13 LEU A 38 -3.377 3.965 1.547 1.00 1.25 H new ATOM 0 HD21 LEU A 38 -5.643 2.950 -0.272 1.00 1.68 H new ATOM 0 HD22 LEU A 38 -5.928 4.095 1.060 1.00 1.68 H new ATOM 0 HD23 LEU A 38 -6.445 4.506 -0.593 1.00 1.68 H new ATOM 602 N SER A 39 -4.577 9.165 -0.856 1.00 0.76 N ATOM 603 CA SER A 39 -3.901 10.400 -0.532 1.00 0.74 C ATOM 604 C SER A 39 -2.924 10.128 0.613 1.00 0.71 C ATOM 605 O SER A 39 -3.058 10.575 1.750 1.00 0.81 O ATOM 606 CB SER A 39 -4.834 11.605 -0.515 1.00 0.80 C ATOM 607 OG SER A 39 -4.146 12.804 -0.210 1.00 2.17 O ATOM 0 H SER A 39 -4.474 8.909 -1.838 1.00 0.76 H new ATOM 0 HA SER A 39 -3.246 10.759 -1.326 1.00 0.74 H new ATOM 0 HB2 SER A 39 -5.319 11.702 -1.487 1.00 0.80 H new ATOM 0 HB3 SER A 39 -5.623 11.443 0.220 1.00 0.80 H new ATOM 0 HG SER A 39 -4.778 13.553 -0.210 1.00 2.17 H new ATOM 613 N LEU A 40 -1.918 9.333 0.236 1.00 0.79 N ATOM 614 CA LEU A 40 -0.636 9.187 0.900 1.00 0.84 C ATOM 615 C LEU A 40 0.419 9.828 -0.002 1.00 0.95 C ATOM 616 O LEU A 40 0.071 10.447 -1.004 1.00 1.32 O ATOM 617 CB LEU A 40 -0.358 7.690 1.117 1.00 0.94 C ATOM 618 CG LEU A 40 -0.880 7.211 2.474 1.00 1.03 C ATOM 619 CD1 LEU A 40 -0.780 5.688 2.559 1.00 1.25 C ATOM 620 CD2 LEU A 40 -0.082 7.830 3.627 1.00 1.11 C ATOM 0 H LEU A 40 -1.990 8.742 -0.592 1.00 0.79 H new ATOM 0 HA LEU A 40 -0.622 9.675 1.875 1.00 0.84 H new ATOM 0 HB2 LEU A 40 -0.829 7.113 0.321 1.00 0.94 H new ATOM 0 HB3 LEU A 40 0.714 7.505 1.053 1.00 0.94 H new ATOM 0 HG LEU A 40 -1.920 7.525 2.562 1.00 1.03 H new ATOM 0 HD11 LEU A 40 -1.153 5.352 3.527 1.00 1.25 H new ATOM 0 HD12 LEU A 40 -1.377 5.239 1.765 1.00 1.25 H new ATOM 0 HD13 LEU A 40 0.261 5.385 2.446 1.00 1.25 H new ATOM 0 HD21 LEU A 40 -0.477 7.470 4.577 1.00 1.11 H new ATOM 0 HD22 LEU A 40 0.966 7.545 3.538 1.00 1.11 H new ATOM 0 HD23 LEU A 40 -0.167 8.916 3.587 1.00 1.11 H new ATOM 632 N THR A 41 1.703 9.676 0.341 1.00 0.91 N ATOM 633 CA THR A 41 2.788 10.190 -0.485 1.00 1.09 C ATOM 634 C THR A 41 3.963 9.208 -0.527 1.00 0.64 C ATOM 635 O THR A 41 5.034 9.464 0.031 1.00 1.01 O ATOM 636 CB THR A 41 3.152 11.634 -0.097 1.00 1.98 C ATOM 637 OG1 THR A 41 4.304 12.072 -0.795 1.00 2.72 O ATOM 638 CG2 THR A 41 3.371 11.814 1.408 1.00 2.03 C ATOM 0 H THR A 41 2.011 9.199 1.188 1.00 0.91 H new ATOM 0 HA THR A 41 2.450 10.262 -1.519 1.00 1.09 H new ATOM 0 HB THR A 41 2.294 12.244 -0.380 1.00 1.98 H new ATOM 0 HG1 THR A 41 4.339 11.638 -1.673 1.00 2.72 H new ATOM 0 HG21 THR A 41 3.625 12.853 1.617 1.00 2.03 H new ATOM 0 HG22 THR A 41 2.459 11.548 1.943 1.00 2.03 H new ATOM 0 HG23 THR A 41 4.185 11.169 1.737 1.00 2.03 H new ATOM 646 N GLU A 42 3.730 8.082 -1.214 1.00 0.58 N ATOM 647 CA GLU A 42 4.697 7.164 -1.806 1.00 0.74 C ATOM 648 C GLU A 42 5.488 6.376 -0.767 1.00 0.73 C ATOM 649 O GLU A 42 5.374 5.155 -0.649 1.00 0.74 O ATOM 650 CB GLU A 42 5.640 7.924 -2.759 1.00 1.23 C ATOM 651 CG GLU A 42 4.936 8.553 -3.972 1.00 1.92 C ATOM 652 CD GLU A 42 4.067 9.746 -3.618 1.00 4.01 C ATOM 653 OE1 GLU A 42 4.607 10.686 -2.994 1.00 5.39 O ATOM 654 OE2 GLU A 42 2.862 9.659 -3.921 1.00 5.06 O ATOM 0 H GLU A 42 2.774 7.768 -1.381 1.00 0.58 H new ATOM 0 HA GLU A 42 4.129 6.428 -2.375 1.00 0.74 H new ATOM 0 HB2 GLU A 42 6.148 8.710 -2.200 1.00 1.23 H new ATOM 0 HB3 GLU A 42 6.409 7.238 -3.115 1.00 1.23 H new ATOM 0 HG2 GLU A 42 5.688 8.864 -4.697 1.00 1.92 H new ATOM 0 HG3 GLU A 42 4.320 7.796 -4.457 1.00 1.92 H new ATOM 661 N ARG A 43 6.312 7.108 -0.030 1.00 0.85 N ATOM 662 CA ARG A 43 7.251 6.599 0.951 1.00 1.00 C ATOM 663 C ARG A 43 6.521 5.685 1.932 1.00 0.87 C ATOM 664 O ARG A 43 6.959 4.574 2.206 1.00 0.88 O ATOM 665 CB ARG A 43 7.982 7.781 1.611 1.00 1.17 C ATOM 666 CG ARG A 43 7.104 8.680 2.502 1.00 2.75 C ATOM 667 CD ARG A 43 7.583 10.136 2.485 1.00 3.23 C ATOM 668 NE ARG A 43 7.048 10.861 1.314 1.00 4.37 N ATOM 669 CZ ARG A 43 7.431 12.089 0.923 1.00 5.14 C ATOM 670 NH1 ARG A 43 8.445 12.703 1.543 1.00 4.84 N ATOM 671 NH2 ARG A 43 6.796 12.705 -0.076 1.00 6.80 N ATOM 0 H ARG A 43 6.342 8.125 -0.107 1.00 0.85 H new ATOM 0 HA ARG A 43 8.020 5.984 0.484 1.00 1.00 H new ATOM 0 HB2 ARG A 43 8.802 7.390 2.213 1.00 1.17 H new ATOM 0 HB3 ARG A 43 8.426 8.396 0.828 1.00 1.17 H new ATOM 0 HG2 ARG A 43 6.070 8.633 2.160 1.00 2.75 H new ATOM 0 HG3 ARG A 43 7.119 8.304 3.525 1.00 2.75 H new ATOM 0 HD2 ARG A 43 7.268 10.636 3.401 1.00 3.23 H new ATOM 0 HD3 ARG A 43 8.673 10.163 2.466 1.00 3.23 H new ATOM 0 HE ARG A 43 6.332 10.393 0.759 1.00 4.37 H new ATOM 0 HH11 ARG A 43 8.928 12.239 2.313 1.00 4.84 H new ATOM 0 HH12 ARG A 43 8.735 13.635 1.246 1.00 4.84 H new ATOM 0 HH21 ARG A 43 6.017 12.244 -0.546 1.00 6.80 H new ATOM 0 HH22 ARG A 43 7.090 13.637 -0.369 1.00 6.80 H new ATOM 685 N GLN A 44 5.356 6.137 2.396 1.00 0.76 N ATOM 686 CA GLN A 44 4.482 5.401 3.288 1.00 0.69 C ATOM 687 C GLN A 44 4.054 4.064 2.672 1.00 0.50 C ATOM 688 O GLN A 44 4.015 3.057 3.371 1.00 0.45 O ATOM 689 CB GLN A 44 3.276 6.298 3.633 1.00 0.71 C ATOM 690 CG GLN A 44 3.037 6.448 5.143 1.00 1.28 C ATOM 691 CD GLN A 44 3.864 7.560 5.779 1.00 1.05 C ATOM 692 OE1 GLN A 44 5.178 7.542 5.571 1.00 2.51 O flip ATOM 693 NE2 GLN A 44 3.331 8.427 6.468 1.00 1.76 N flip ATOM 0 H GLN A 44 4.989 7.056 2.149 1.00 0.76 H new ATOM 0 HA GLN A 44 5.012 5.149 4.206 1.00 0.69 H new ATOM 0 HB2 GLN A 44 3.431 7.285 3.198 1.00 0.71 H new ATOM 0 HB3 GLN A 44 2.380 5.883 3.171 1.00 0.71 H new ATOM 0 HG2 GLN A 44 1.980 6.646 5.318 1.00 1.28 H new ATOM 0 HG3 GLN A 44 3.270 5.504 5.636 1.00 1.28 H new ATOM 0 HE21 GLN A 44 2.321 8.416 6.610 1.00 1.76 H new ATOM 0 HE22 GLN A 44 3.899 9.158 6.897 1.00 1.76 H new ATOM 702 N ILE A 45 3.730 4.050 1.379 1.00 0.48 N ATOM 703 CA ILE A 45 3.180 2.897 0.667 1.00 0.40 C ATOM 704 C ILE A 45 4.292 1.843 0.550 1.00 0.40 C ATOM 705 O ILE A 45 4.115 0.677 0.906 1.00 0.36 O ATOM 706 CB ILE A 45 2.606 3.380 -0.692 1.00 0.49 C ATOM 707 CG1 ILE A 45 1.639 4.560 -0.458 1.00 0.76 C ATOM 708 CG2 ILE A 45 1.877 2.298 -1.510 1.00 0.53 C ATOM 709 CD1 ILE A 45 1.161 5.197 -1.758 1.00 1.94 C ATOM 0 H ILE A 45 3.847 4.867 0.780 1.00 0.48 H new ATOM 0 HA ILE A 45 2.350 2.427 1.195 1.00 0.40 H new ATOM 0 HB ILE A 45 3.474 3.676 -1.281 1.00 0.49 H new ATOM 0 HG12 ILE A 45 0.776 4.210 0.109 1.00 0.76 H new ATOM 0 HG13 ILE A 45 2.135 5.316 0.151 1.00 0.76 H new ATOM 0 HG21 ILE A 45 1.512 2.730 -2.442 1.00 0.53 H new ATOM 0 HG22 ILE A 45 2.567 1.484 -1.734 1.00 0.53 H new ATOM 0 HG23 ILE A 45 1.035 1.912 -0.935 1.00 0.53 H new ATOM 0 HD11 ILE A 45 0.484 6.021 -1.532 1.00 1.94 H new ATOM 0 HD12 ILE A 45 2.019 5.574 -2.315 1.00 1.94 H new ATOM 0 HD13 ILE A 45 0.638 4.452 -2.358 1.00 1.94 H new ATOM 721 N LYS A 46 5.476 2.287 0.111 1.00 0.52 N ATOM 722 CA LYS A 46 6.689 1.477 0.073 1.00 0.61 C ATOM 723 C LYS A 46 7.009 0.903 1.461 1.00 0.55 C ATOM 724 O LYS A 46 7.091 -0.317 1.624 1.00 0.54 O ATOM 725 CB LYS A 46 7.818 2.337 -0.525 1.00 0.81 C ATOM 726 CG LYS A 46 9.266 1.866 -0.313 1.00 1.33 C ATOM 727 CD LYS A 46 9.552 0.407 -0.698 1.00 1.81 C ATOM 728 CE LYS A 46 11.076 0.207 -0.788 1.00 2.62 C ATOM 729 NZ LYS A 46 11.476 -1.214 -0.728 1.00 4.07 N ATOM 0 H LYS A 46 5.615 3.237 -0.233 1.00 0.52 H new ATOM 0 HA LYS A 46 6.559 0.604 -0.566 1.00 0.61 H new ATOM 0 HB2 LYS A 46 7.645 2.417 -1.598 1.00 0.81 H new ATOM 0 HB3 LYS A 46 7.729 3.342 -0.112 1.00 0.81 H new ATOM 0 HG2 LYS A 46 9.927 2.512 -0.891 1.00 1.33 H new ATOM 0 HG3 LYS A 46 9.524 2.003 0.737 1.00 1.33 H new ATOM 0 HD2 LYS A 46 9.126 -0.269 0.043 1.00 1.81 H new ATOM 0 HD3 LYS A 46 9.083 0.170 -1.653 1.00 1.81 H new ATOM 0 HE2 LYS A 46 11.440 0.642 -1.719 1.00 2.62 H new ATOM 0 HE3 LYS A 46 11.557 0.749 0.026 1.00 2.62 H new ATOM 0 HZ1 LYS A 46 12.379 -1.342 -1.228 1.00 4.07 H new ATOM 0 HZ2 LYS A 46 11.586 -1.502 0.265 1.00 4.07 H new ATOM 0 HZ3 LYS A 46 10.745 -1.800 -1.179 1.00 4.07 H new ATOM 743 N ILE A 47 7.200 1.771 2.458 1.00 0.55 N ATOM 744 CA ILE A 47 7.495 1.357 3.827 1.00 0.52 C ATOM 745 C ILE A 47 6.438 0.364 4.314 1.00 0.44 C ATOM 746 O ILE A 47 6.791 -0.670 4.877 1.00 0.51 O ATOM 747 CB ILE A 47 7.686 2.592 4.734 1.00 0.58 C ATOM 748 CG1 ILE A 47 9.160 3.039 4.786 1.00 0.64 C ATOM 749 CG2 ILE A 47 7.235 2.392 6.186 1.00 0.63 C ATOM 750 CD1 ILE A 47 9.841 3.185 3.423 1.00 1.08 C ATOM 0 H ILE A 47 7.154 2.783 2.335 1.00 0.55 H new ATOM 0 HA ILE A 47 8.444 0.822 3.866 1.00 0.52 H new ATOM 0 HB ILE A 47 7.051 3.347 4.270 1.00 0.58 H new ATOM 0 HG12 ILE A 47 9.216 3.995 5.307 1.00 0.64 H new ATOM 0 HG13 ILE A 47 9.722 2.318 5.380 1.00 0.64 H new ATOM 0 HG21 ILE A 47 7.406 3.309 6.750 1.00 0.63 H new ATOM 0 HG22 ILE A 47 6.173 2.146 6.207 1.00 0.63 H new ATOM 0 HG23 ILE A 47 7.805 1.579 6.635 1.00 0.63 H new ATOM 0 HD11 ILE A 47 10.874 3.503 3.565 1.00 1.08 H new ATOM 0 HD12 ILE A 47 9.824 2.227 2.903 1.00 1.08 H new ATOM 0 HD13 ILE A 47 9.311 3.929 2.829 1.00 1.08 H new ATOM 762 N TRP A 48 5.154 0.628 4.060 1.00 0.35 N ATOM 763 CA TRP A 48 4.103 -0.276 4.488 1.00 0.32 C ATOM 764 C TRP A 48 4.323 -1.667 3.917 1.00 0.39 C ATOM 765 O TRP A 48 4.369 -2.625 4.681 1.00 0.47 O ATOM 766 CB TRP A 48 2.719 0.235 4.097 1.00 0.35 C ATOM 767 CG TRP A 48 1.597 -0.512 4.741 1.00 0.34 C ATOM 768 CD1 TRP A 48 0.990 -0.160 5.896 1.00 0.34 C ATOM 769 CD2 TRP A 48 0.932 -1.734 4.294 1.00 0.34 C ATOM 770 NE1 TRP A 48 -0.021 -1.050 6.175 1.00 0.37 N ATOM 771 CE2 TRP A 48 -0.086 -2.057 5.240 1.00 0.34 C ATOM 772 CE3 TRP A 48 1.062 -2.585 3.174 1.00 0.38 C ATOM 773 CZ2 TRP A 48 -0.919 -3.173 5.098 1.00 0.36 C ATOM 774 CZ3 TRP A 48 0.205 -3.687 3.005 1.00 0.39 C ATOM 775 CH2 TRP A 48 -0.777 -3.973 3.959 1.00 0.35 C ATOM 0 H TRP A 48 4.826 1.456 3.563 1.00 0.35 H new ATOM 0 HA TRP A 48 4.147 -0.326 5.576 1.00 0.32 H new ATOM 0 HB2 TRP A 48 2.642 1.289 4.364 1.00 0.35 H new ATOM 0 HB3 TRP A 48 2.611 0.172 3.014 1.00 0.35 H new ATOM 0 HD1 TRP A 48 1.258 0.690 6.506 1.00 0.34 H new ATOM 0 HE1 TRP A 48 -0.646 -0.973 6.977 1.00 0.37 H new ATOM 0 HE3 TRP A 48 1.828 -2.387 2.439 1.00 0.38 H new ATOM 0 HZ2 TRP A 48 -1.655 -3.411 5.851 1.00 0.36 H new ATOM 0 HZ3 TRP A 48 0.306 -4.316 2.133 1.00 0.39 H new ATOM 0 HH2 TRP A 48 -1.432 -4.820 3.815 1.00 0.35 H new ATOM 786 N PHE A 49 4.478 -1.803 2.596 1.00 0.44 N ATOM 787 CA PHE A 49 4.710 -3.127 2.027 1.00 0.63 C ATOM 788 C PHE A 49 5.995 -3.766 2.553 1.00 0.70 C ATOM 789 O PHE A 49 6.090 -4.990 2.548 1.00 0.90 O ATOM 790 CB PHE A 49 4.688 -3.119 0.493 1.00 0.74 C ATOM 791 CG PHE A 49 3.329 -3.407 -0.118 1.00 0.82 C ATOM 792 CD1 PHE A 49 2.666 -4.622 0.151 1.00 1.72 C ATOM 793 CD2 PHE A 49 2.759 -2.497 -1.023 1.00 1.15 C ATOM 794 CE1 PHE A 49 1.417 -4.895 -0.439 1.00 1.68 C ATOM 795 CE2 PHE A 49 1.548 -2.811 -1.661 1.00 1.28 C ATOM 796 CZ PHE A 49 0.858 -3.996 -1.358 1.00 0.83 C ATOM 0 H PHE A 49 4.448 -1.038 1.922 1.00 0.44 H new ATOM 0 HA PHE A 49 3.876 -3.745 2.359 1.00 0.63 H new ATOM 0 HB2 PHE A 49 5.031 -2.146 0.142 1.00 0.74 H new ATOM 0 HB3 PHE A 49 5.401 -3.859 0.128 1.00 0.74 H new ATOM 0 HD1 PHE A 49 3.118 -5.346 0.812 1.00 1.72 H new ATOM 0 HD2 PHE A 49 3.251 -1.558 -1.228 1.00 1.15 H new ATOM 0 HE1 PHE A 49 0.887 -5.801 -0.182 1.00 1.68 H new ATOM 0 HE2 PHE A 49 1.141 -2.131 -2.395 1.00 1.28 H new ATOM 0 HZ PHE A 49 -0.091 -4.212 -1.827 1.00 0.83 H new ATOM 806 N GLN A 50 6.977 -2.967 2.986 1.00 0.70 N ATOM 807 CA GLN A 50 8.193 -3.496 3.590 1.00 0.82 C ATOM 808 C GLN A 50 7.948 -4.017 5.007 1.00 0.92 C ATOM 809 O GLN A 50 8.538 -5.015 5.410 1.00 1.42 O ATOM 810 CB GLN A 50 9.270 -2.407 3.606 1.00 0.81 C ATOM 811 CG GLN A 50 10.682 -3.000 3.528 1.00 0.97 C ATOM 812 CD GLN A 50 11.676 -1.938 3.075 1.00 2.52 C ATOM 813 OE1 GLN A 50 11.788 -1.672 1.879 1.00 3.64 O ATOM 814 NE2 GLN A 50 12.386 -1.310 4.006 1.00 3.34 N ATOM 0 H GLN A 50 6.948 -1.949 2.926 1.00 0.70 H new ATOM 0 HA GLN A 50 8.529 -4.341 2.988 1.00 0.82 H new ATOM 0 HB2 GLN A 50 9.114 -1.729 2.767 1.00 0.81 H new ATOM 0 HB3 GLN A 50 9.174 -1.815 4.516 1.00 0.81 H new ATOM 0 HG2 GLN A 50 10.975 -3.390 4.503 1.00 0.97 H new ATOM 0 HG3 GLN A 50 10.694 -3.839 2.833 1.00 0.97 H new ATOM 0 HE21 GLN A 50 12.268 -1.555 4.989 1.00 3.34 H new ATOM 0 HE22 GLN A 50 13.049 -0.582 3.738 1.00 3.34 H new ATOM 823 N ASN A 51 7.171 -3.277 5.805 1.00 0.66 N ATOM 824 CA ASN A 51 6.869 -3.632 7.188 1.00 0.72 C ATOM 825 C ASN A 51 5.837 -4.750 7.283 1.00 0.76 C ATOM 826 O ASN A 51 5.897 -5.587 8.192 1.00 0.97 O ATOM 827 CB ASN A 51 6.388 -2.423 8.012 1.00 0.78 C ATOM 828 CG ASN A 51 7.182 -1.121 7.900 1.00 0.87 C ATOM 829 OD1 ASN A 51 6.695 -0.076 8.314 1.00 2.05 O ATOM 830 ND2 ASN A 51 8.410 -1.162 7.395 1.00 1.03 N ATOM 0 H ASN A 51 6.732 -2.407 5.502 1.00 0.66 H new ATOM 0 HA ASN A 51 7.810 -3.987 7.609 1.00 0.72 H new ATOM 0 HB2 ASN A 51 5.357 -2.212 7.726 1.00 0.78 H new ATOM 0 HB3 ASN A 51 6.374 -2.717 9.061 1.00 0.78 H new ATOM 0 HD21 ASN A 51 8.970 -0.311 7.346 1.00 1.03 H new ATOM 0 HD22 ASN A 51 8.793 -2.045 7.057 1.00 1.03 H new ATOM 837 N ARG A 52 4.855 -4.716 6.382 1.00 0.65 N ATOM 838 CA ARG A 52 4.058 -5.872 6.027 1.00 0.68 C ATOM 839 C ARG A 52 4.988 -6.820 5.281 1.00 1.02 C ATOM 840 O ARG A 52 6.137 -6.505 5.000 1.00 3.02 O ATOM 841 CB ARG A 52 2.872 -5.473 5.123 1.00 0.65 C ATOM 842 CG ARG A 52 1.631 -6.345 5.351 1.00 0.88 C ATOM 843 CD ARG A 52 0.920 -6.038 6.671 1.00 1.24 C ATOM 844 NE ARG A 52 -0.005 -7.132 7.003 1.00 1.74 N ATOM 845 CZ ARG A 52 -1.103 -7.038 7.773 1.00 2.35 C ATOM 846 NH1 ARG A 52 -1.546 -5.853 8.196 1.00 2.85 N ATOM 847 NH2 ARG A 52 -1.780 -8.136 8.106 1.00 3.06 N ATOM 0 H ARG A 52 4.594 -3.870 5.876 1.00 0.65 H new ATOM 0 HA ARG A 52 3.637 -6.338 6.918 1.00 0.68 H new ATOM 0 HB2 ARG A 52 2.616 -4.430 5.307 1.00 0.65 H new ATOM 0 HB3 ARG A 52 3.176 -5.547 4.079 1.00 0.65 H new ATOM 0 HG2 ARG A 52 0.934 -6.198 4.526 1.00 0.88 H new ATOM 0 HG3 ARG A 52 1.924 -7.395 5.338 1.00 0.88 H new ATOM 0 HD2 ARG A 52 1.652 -5.913 7.469 1.00 1.24 H new ATOM 0 HD3 ARG A 52 0.373 -5.099 6.591 1.00 1.24 H new ATOM 0 HE ARG A 52 0.207 -8.050 6.612 1.00 1.74 H new ATOM 0 HH11 ARG A 52 -1.050 -5.001 7.936 1.00 2.85 H new ATOM 0 HH12 ARG A 52 -2.381 -5.799 8.780 1.00 2.85 H new ATOM 0 HH21 ARG A 52 -1.465 -9.049 7.777 1.00 3.06 H new ATOM 0 HH22 ARG A 52 -2.613 -8.064 8.690 1.00 3.06 H new ATOM 861 N ARG A 53 4.492 -8.007 4.965 1.00 1.06 N ATOM 862 CA ARG A 53 5.145 -9.090 4.264 1.00 0.85 C ATOM 863 C ARG A 53 6.306 -9.724 5.049 1.00 0.81 C ATOM 864 O ARG A 53 6.568 -10.918 4.935 1.00 1.07 O ATOM 865 CB ARG A 53 5.564 -8.595 2.877 1.00 1.13 C ATOM 866 CG ARG A 53 5.505 -9.755 1.885 1.00 1.43 C ATOM 867 CD ARG A 53 5.757 -9.329 0.428 1.00 1.87 C ATOM 868 NE ARG A 53 4.715 -8.433 -0.112 1.00 2.44 N ATOM 869 CZ ARG A 53 3.414 -8.746 -0.193 1.00 3.60 C ATOM 870 NH1 ARG A 53 3.011 -9.964 0.159 1.00 4.43 N ATOM 871 NH2 ARG A 53 2.504 -7.866 -0.607 1.00 4.68 N ATOM 0 H ARG A 53 3.535 -8.253 5.218 1.00 1.06 H new ATOM 0 HA ARG A 53 4.431 -9.907 4.154 1.00 0.85 H new ATOM 0 HB2 ARG A 53 4.905 -7.790 2.552 1.00 1.13 H new ATOM 0 HB3 ARG A 53 6.573 -8.185 2.915 1.00 1.13 H new ATOM 0 HG2 ARG A 53 6.244 -10.504 2.169 1.00 1.43 H new ATOM 0 HG3 ARG A 53 4.527 -10.231 1.952 1.00 1.43 H new ATOM 0 HD2 ARG A 53 6.723 -8.828 0.366 1.00 1.87 H new ATOM 0 HD3 ARG A 53 5.819 -10.220 -0.197 1.00 1.87 H new ATOM 0 HE ARG A 53 5.005 -7.514 -0.446 1.00 2.44 H new ATOM 0 HH11 ARG A 53 3.690 -10.651 0.487 1.00 4.43 H new ATOM 0 HH12 ARG A 53 2.023 -10.211 0.101 1.00 4.43 H new ATOM 0 HH21 ARG A 53 2.790 -6.924 -0.873 1.00 4.68 H new ATOM 0 HH22 ARG A 53 1.521 -8.134 -0.658 1.00 4.68 H new ATOM 885 N MET A 54 6.937 -8.948 5.920 1.00 0.81 N ATOM 886 CA MET A 54 7.937 -9.405 6.862 1.00 0.91 C ATOM 887 C MET A 54 7.247 -10.271 7.900 1.00 1.16 C ATOM 888 O MET A 54 7.562 -11.447 8.056 1.00 1.50 O ATOM 889 CB MET A 54 8.613 -8.172 7.493 1.00 0.84 C ATOM 890 CG MET A 54 9.963 -8.534 8.119 1.00 0.98 C ATOM 891 SD MET A 54 10.723 -7.229 9.121 1.00 2.04 S ATOM 892 CE MET A 54 10.938 -5.917 7.899 1.00 2.53 C ATOM 0 H MET A 54 6.756 -7.946 5.988 1.00 0.81 H new ATOM 0 HA MET A 54 8.710 -10.001 6.378 1.00 0.91 H new ATOM 0 HB2 MET A 54 8.757 -7.405 6.732 1.00 0.84 H new ATOM 0 HB3 MET A 54 7.959 -7.747 8.255 1.00 0.84 H new ATOM 0 HG2 MET A 54 9.831 -9.418 8.742 1.00 0.98 H new ATOM 0 HG3 MET A 54 10.654 -8.807 7.321 1.00 0.98 H new ATOM 0 HE1 MET A 54 11.460 -5.076 8.356 1.00 2.53 H new ATOM 0 HE2 MET A 54 11.522 -6.294 7.059 1.00 2.53 H new ATOM 0 HE3 MET A 54 9.962 -5.588 7.543 1.00 2.53 H new ATOM 902 N LYS A 55 6.278 -9.684 8.602 1.00 1.19 N ATOM 903 CA LYS A 55 5.634 -10.403 9.687 1.00 1.55 C ATOM 904 C LYS A 55 4.730 -11.496 9.114 1.00 1.58 C ATOM 905 O LYS A 55 4.637 -12.582 9.670 1.00 2.03 O ATOM 906 CB LYS A 55 4.839 -9.402 10.538 1.00 1.73 C ATOM 907 CG LYS A 55 5.714 -8.208 10.953 1.00 2.70 C ATOM 908 CD LYS A 55 4.958 -7.258 11.888 1.00 3.14 C ATOM 909 CE LYS A 55 5.702 -5.920 12.014 1.00 4.97 C ATOM 910 NZ LYS A 55 5.547 -5.065 10.815 1.00 6.06 N ATOM 0 H LYS A 55 5.933 -8.738 8.441 1.00 1.19 H new ATOM 0 HA LYS A 55 6.377 -10.886 10.321 1.00 1.55 H new ATOM 0 HB2 LYS A 55 3.977 -9.046 9.975 1.00 1.73 H new ATOM 0 HB3 LYS A 55 4.455 -9.901 11.427 1.00 1.73 H new ATOM 0 HG2 LYS A 55 6.614 -8.570 11.450 1.00 2.70 H new ATOM 0 HG3 LYS A 55 6.037 -7.666 10.064 1.00 2.70 H new ATOM 0 HD2 LYS A 55 3.952 -7.086 11.505 1.00 3.14 H new ATOM 0 HD3 LYS A 55 4.851 -7.715 12.872 1.00 3.14 H new ATOM 0 HE2 LYS A 55 5.332 -5.384 12.888 1.00 4.97 H new ATOM 0 HE3 LYS A 55 6.761 -6.113 12.183 1.00 4.97 H new ATOM 0 HZ1 LYS A 55 6.040 -4.162 10.967 1.00 6.06 H new ATOM 0 HZ2 LYS A 55 5.955 -5.548 9.989 1.00 6.06 H new ATOM 0 HZ3 LYS A 55 4.537 -4.884 10.646 1.00 6.06 H new ATOM 924 N TRP A 56 4.239 -11.287 7.891 1.00 1.22 N ATOM 925 CA TRP A 56 3.442 -12.240 7.129 1.00 1.20 C ATOM 926 C TRP A 56 4.140 -13.590 7.092 1.00 1.35 C ATOM 927 O TRP A 56 3.604 -14.577 7.592 1.00 1.54 O ATOM 928 CB TRP A 56 3.278 -11.679 5.722 1.00 0.97 C ATOM 929 CG TRP A 56 2.730 -12.536 4.626 1.00 0.91 C ATOM 930 CD1 TRP A 56 1.430 -12.852 4.476 1.00 0.98 C ATOM 931 CD2 TRP A 56 3.390 -12.984 3.403 1.00 0.94 C ATOM 932 NE1 TRP A 56 1.227 -13.409 3.229 1.00 1.12 N ATOM 933 CE2 TRP A 56 2.399 -13.484 2.512 1.00 1.16 C ATOM 934 CE3 TRP A 56 4.712 -12.939 2.918 1.00 1.06 C ATOM 935 CZ2 TRP A 56 2.698 -13.874 1.199 1.00 1.58 C ATOM 936 CZ3 TRP A 56 5.038 -13.402 1.632 1.00 1.37 C ATOM 937 CH2 TRP A 56 4.029 -13.839 0.758 1.00 1.67 C ATOM 0 H TRP A 56 4.394 -10.413 7.388 1.00 1.22 H new ATOM 0 HA TRP A 56 2.466 -12.386 7.591 1.00 1.20 H new ATOM 0 HB2 TRP A 56 2.635 -10.802 5.797 1.00 0.97 H new ATOM 0 HB3 TRP A 56 4.258 -11.329 5.398 1.00 0.97 H new ATOM 0 HD1 TRP A 56 0.662 -12.694 5.219 1.00 0.98 H new ATOM 0 HE1 TRP A 56 0.321 -13.725 2.883 1.00 1.12 H new ATOM 0 HE3 TRP A 56 5.492 -12.540 3.549 1.00 1.06 H new ATOM 0 HZ2 TRP A 56 1.911 -14.198 0.534 1.00 1.58 H new ATOM 0 HZ3 TRP A 56 6.070 -13.422 1.314 1.00 1.37 H new ATOM 0 HH2 TRP A 56 4.277 -14.146 -0.247 1.00 1.67 H new