USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 458 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 29 TYR OH : rot -109:sc= 1.09 USER MOD Set 1.2: A 53 HIS : no HE2:sc= 0.899 K(o=2,f=-4.5!) USER MOD Single : A 1 ASN : amide:sc= 0.214 K(o=0.21,f=-7.9!) USER MOD Single : A 1 ASN N :NH3+ -124:sc= 0.773 (180deg=-0.0398) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= -0.038 USER MOD Single : A 7 ASN : amide:sc= -0.0185 K(o=-0.019,f=-1.3) USER MOD Single : A 13 LYS NZ :NH3+ 177:sc= 1.82 (180deg=1.81) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 46 LYS NZ :NH3+ -175:sc= 0.939 (180deg=0.917) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -4.130 16.059 -0.741 1.00 0.00 N ATOM 2 CA ASN A 1 -3.734 14.914 0.070 1.00 0.00 C ATOM 3 C ASN A 1 -2.284 14.529 -0.193 1.00 0.00 C ATOM 4 O ASN A 1 -1.945 14.050 -1.276 1.00 0.00 O ATOM 5 CB ASN A 1 -4.645 13.724 -0.168 1.00 0.00 C ATOM 6 CG ASN A 1 -4.370 12.561 0.744 1.00 0.00 C ATOM 7 OD1 ASN A 1 -3.261 12.015 0.772 1.00 0.00 O ATOM 8 ND2 ASN A 1 -5.398 12.127 1.430 1.00 0.00 N ATOM 0 H1 ASN A 1 -4.485 16.816 -0.123 1.00 0.00 H new ATOM 0 H2 ASN A 1 -3.309 16.406 -1.276 1.00 0.00 H new ATOM 0 H3 ASN A 1 -4.879 15.773 -1.403 1.00 0.00 H new ATOM 0 HA ASN A 1 -3.828 15.211 1.115 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -5.681 14.039 -0.039 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -4.538 13.397 -1.202 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -5.304 11.302 2.022 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -6.292 12.614 1.372 1.00 0.00 H new ATOM 17 N GLY A 2 -1.430 14.740 0.803 1.00 0.00 N ATOM 18 CA GLY A 2 -0.024 14.370 0.699 1.00 0.00 C ATOM 19 C GLY A 2 0.736 15.344 -0.192 1.00 0.00 C ATOM 20 O GLY A 2 1.759 14.993 -0.781 1.00 0.00 O ATOM 0 H GLY A 2 -1.688 15.166 1.693 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.425 14.355 1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.061 13.361 0.295 1.00 0.00 H new ATOM 24 N ASP A 3 0.231 16.569 -0.287 1.00 0.00 N ATOM 25 CA ASP A 3 0.809 17.569 -1.177 1.00 0.00 C ATOM 26 C ASP A 3 1.796 18.462 -0.436 1.00 0.00 C ATOM 27 O ASP A 3 2.755 18.963 -1.022 1.00 0.00 O ATOM 28 CB ASP A 3 -0.292 18.420 -1.816 1.00 0.00 C ATOM 29 CG ASP A 3 -1.226 17.649 -2.740 1.00 0.00 C ATOM 30 OD1 ASP A 3 -0.740 16.985 -3.624 1.00 0.00 O ATOM 31 OD2 ASP A 3 -2.401 17.603 -2.460 1.00 0.00 O ATOM 0 H ASP A 3 -0.578 16.894 0.242 1.00 0.00 H new ATOM 0 HA ASP A 3 1.350 17.041 -1.963 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.883 18.882 -1.025 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.172 19.229 -2.381 1.00 0.00 H new ATOM 36 N LYS A 4 1.555 18.657 0.855 1.00 0.00 N ATOM 37 CA LYS A 4 2.417 19.498 1.678 1.00 0.00 C ATOM 38 C LYS A 4 3.388 18.656 2.496 1.00 0.00 C ATOM 39 O LYS A 4 4.105 19.175 3.351 1.00 0.00 O ATOM 40 CB LYS A 4 1.580 20.383 2.602 1.00 0.00 C ATOM 41 CG LYS A 4 0.669 21.365 1.878 1.00 0.00 C ATOM 42 CD LYS A 4 -0.042 22.287 2.858 1.00 0.00 C ATOM 43 CE LYS A 4 -1.007 23.220 2.141 1.00 0.00 C ATOM 44 NZ LYS A 4 -1.677 24.156 3.083 1.00 0.00 N ATOM 0 H LYS A 4 0.768 18.243 1.356 1.00 0.00 H new ATOM 0 HA LYS A 4 2.997 20.135 1.010 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.970 19.745 3.242 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.250 20.942 3.255 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.255 21.959 1.177 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.068 20.816 1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.586 21.691 3.591 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.694 22.874 3.407 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.467 23.790 1.386 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.760 22.631 1.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.326 24.774 2.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.214 23.613 3.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.961 24.736 3.564 1.00 0.00 H new ATOM 58 N GLY A 5 3.406 17.355 2.228 1.00 0.00 N ATOM 59 CA GLY A 5 4.262 16.433 2.965 1.00 0.00 C ATOM 60 C GLY A 5 3.611 16.002 4.273 1.00 0.00 C ATOM 61 O GLY A 5 4.240 16.034 5.330 1.00 0.00 O ATOM 0 H GLY A 5 2.837 16.915 1.505 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.468 15.556 2.352 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.220 16.909 3.172 1.00 0.00 H new ATOM 65 N TYR A 6 2.346 15.600 4.194 1.00 0.00 N ATOM 66 CA TYR A 6 1.580 15.246 5.384 1.00 0.00 C ATOM 67 C TYR A 6 2.092 13.952 6.003 1.00 0.00 C ATOM 68 O TYR A 6 2.471 13.021 5.293 1.00 0.00 O ATOM 69 CB TYR A 6 0.094 15.114 5.043 1.00 0.00 C ATOM 70 CG TYR A 6 -0.585 16.432 4.740 1.00 0.00 C ATOM 71 CD1 TYR A 6 -1.132 17.199 5.758 1.00 0.00 C ATOM 72 CD2 TYR A 6 -0.680 16.903 3.440 1.00 0.00 C ATOM 73 CE1 TYR A 6 -1.754 18.403 5.489 1.00 0.00 C ATOM 74 CE2 TYR A 6 -1.299 18.106 3.158 1.00 0.00 C ATOM 75 CZ TYR A 6 -1.835 18.853 4.187 1.00 0.00 C ATOM 76 OH TYR A 6 -2.454 20.051 3.914 1.00 0.00 O ATOM 0 H TYR A 6 1.830 15.511 3.319 1.00 0.00 H new ATOM 0 HA TYR A 6 1.707 16.046 6.113 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.014 14.455 4.182 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.419 14.636 5.877 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.071 16.849 6.778 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.263 16.319 2.633 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.174 18.989 6.293 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.363 18.459 2.139 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.424 20.222 2.950 1.00 0.00 H new ATOM 86 N ASN A 7 2.098 13.901 7.331 1.00 0.00 N ATOM 87 CA ASN A 7 2.552 12.715 8.049 1.00 0.00 C ATOM 88 C ASN A 7 1.529 11.590 7.955 1.00 0.00 C ATOM 89 O ASN A 7 1.865 10.417 8.117 1.00 0.00 O ATOM 90 CB ASN A 7 2.854 13.029 9.502 1.00 0.00 C ATOM 91 CG ASN A 7 4.097 13.852 9.697 1.00 0.00 C ATOM 92 OD1 ASN A 7 4.981 13.894 8.833 1.00 0.00 O ATOM 93 ND2 ASN A 7 4.207 14.442 10.861 1.00 0.00 N ATOM 0 H ASN A 7 1.794 14.667 7.932 1.00 0.00 H new ATOM 0 HA ASN A 7 3.475 12.383 7.573 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.006 13.560 9.934 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.958 12.094 10.053 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.051 14.967 11.089 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.448 14.377 11.539 1.00 0.00 H new ATOM 100 N GLY A 8 0.278 11.955 7.693 1.00 0.00 N ATOM 101 CA GLY A 8 -0.787 10.973 7.525 1.00 0.00 C ATOM 102 C GLY A 8 -0.508 10.057 6.340 1.00 0.00 C ATOM 103 O GLY A 8 -0.852 8.875 6.363 1.00 0.00 O ATOM 0 H GLY A 8 -0.023 12.924 7.592 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.884 10.378 8.433 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.738 11.485 7.377 1.00 0.00 H new ATOM 107 N LEU A 9 0.117 10.608 5.306 1.00 0.00 N ATOM 108 CA LEU A 9 0.518 9.821 4.145 1.00 0.00 C ATOM 109 C LEU A 9 1.567 8.782 4.519 1.00 0.00 C ATOM 110 O LEU A 9 1.454 7.612 4.153 1.00 0.00 O ATOM 111 CB LEU A 9 1.049 10.743 3.039 1.00 0.00 C ATOM 112 CG LEU A 9 1.595 10.025 1.798 1.00 0.00 C ATOM 113 CD1 LEU A 9 0.501 9.179 1.160 1.00 0.00 C ATOM 114 CD2 LEU A 9 2.128 11.051 0.811 1.00 0.00 C ATOM 0 H LEU A 9 0.357 11.598 5.248 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.360 9.292 3.774 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.246 11.412 2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.840 11.366 3.456 1.00 0.00 H new ATOM 0 HG LEU A 9 2.410 9.363 2.090 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.899 8.673 0.280 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.150 8.437 1.877 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.330 9.820 0.866 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.516 10.541 -0.071 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.323 11.724 0.516 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.928 11.625 1.279 1.00 0.00 H new ATOM 126 N ALA A 10 2.589 9.216 5.250 1.00 0.00 N ATOM 127 CA ALA A 10 3.649 8.320 5.692 1.00 0.00 C ATOM 128 C ALA A 10 3.096 7.195 6.557 1.00 0.00 C ATOM 129 O ALA A 10 3.502 6.040 6.425 1.00 0.00 O ATOM 130 CB ALA A 10 4.719 9.096 6.447 1.00 0.00 C ATOM 0 H ALA A 10 2.705 10.184 5.549 1.00 0.00 H new ATOM 0 HA ALA A 10 4.100 7.871 4.807 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.504 8.412 6.771 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.147 9.856 5.793 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.274 9.576 7.319 1.00 0.00 H new ATOM 136 N GLU A 11 2.167 7.540 7.443 1.00 0.00 N ATOM 137 CA GLU A 11 1.523 6.552 8.301 1.00 0.00 C ATOM 138 C GLU A 11 0.685 5.576 7.485 1.00 0.00 C ATOM 139 O GLU A 11 0.673 4.375 7.757 1.00 0.00 O ATOM 140 CB GLU A 11 0.651 7.243 9.351 1.00 0.00 C ATOM 141 CG GLU A 11 1.431 7.980 10.431 1.00 0.00 C ATOM 142 CD GLU A 11 0.514 8.753 11.337 1.00 0.00 C ATOM 143 OE1 GLU A 11 -0.664 8.784 11.072 1.00 0.00 O ATOM 144 OE2 GLU A 11 0.970 9.220 12.354 1.00 0.00 O ATOM 0 H GLU A 11 1.843 8.497 7.585 1.00 0.00 H new ATOM 0 HA GLU A 11 2.307 5.988 8.806 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.008 7.951 8.849 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.014 6.496 9.825 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.007 7.265 11.018 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.145 8.660 9.967 1.00 0.00 H new ATOM 151 N ALA A 12 -0.014 6.098 6.483 1.00 0.00 N ATOM 152 CA ALA A 12 -0.814 5.266 5.591 1.00 0.00 C ATOM 153 C ALA A 12 0.060 4.278 4.829 1.00 0.00 C ATOM 154 O ALA A 12 -0.316 3.122 4.636 1.00 0.00 O ATOM 155 CB ALA A 12 -1.605 6.134 4.624 1.00 0.00 C ATOM 0 H ALA A 12 -0.043 7.095 6.268 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.514 4.694 6.200 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.197 5.498 3.965 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.268 6.792 5.185 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.917 6.734 4.028 1.00 0.00 H new ATOM 161 N LYS A 13 1.229 4.740 4.398 1.00 0.00 N ATOM 162 CA LYS A 13 2.173 3.888 3.684 1.00 0.00 C ATOM 163 C LYS A 13 2.703 2.780 4.584 1.00 0.00 C ATOM 164 O LYS A 13 2.867 1.639 4.150 1.00 0.00 O ATOM 165 CB LYS A 13 3.334 4.719 3.134 1.00 0.00 C ATOM 166 CG LYS A 13 2.963 5.622 1.965 1.00 0.00 C ATOM 167 CD LYS A 13 4.172 6.391 1.455 1.00 0.00 C ATOM 168 CE LYS A 13 3.813 7.254 0.255 1.00 0.00 C ATOM 169 NZ LYS A 13 5.007 7.931 -0.322 1.00 0.00 N ATOM 0 H LYS A 13 1.546 5.700 4.531 1.00 0.00 H new ATOM 0 HA LYS A 13 1.642 3.426 2.851 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.738 5.334 3.938 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.130 4.045 2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.544 5.021 1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.188 6.323 2.276 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.568 7.020 2.252 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.961 5.691 1.179 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.343 6.635 -0.509 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.080 8.004 0.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.727 8.468 -1.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.412 8.580 0.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.717 7.218 -0.584 1.00 0.00 H new ATOM 183 N GLU A 14 2.970 3.120 5.840 1.00 0.00 N ATOM 184 CA GLU A 14 3.472 2.150 6.806 1.00 0.00 C ATOM 185 C GLU A 14 2.443 1.061 7.078 1.00 0.00 C ATOM 186 O GLU A 14 2.787 -0.115 7.201 1.00 0.00 O ATOM 187 CB GLU A 14 3.856 2.848 8.114 1.00 0.00 C ATOM 188 CG GLU A 14 5.121 3.689 8.029 1.00 0.00 C ATOM 189 CD GLU A 14 5.324 4.498 9.280 1.00 0.00 C ATOM 190 OE1 GLU A 14 4.468 4.466 10.131 1.00 0.00 O ATOM 191 OE2 GLU A 14 6.383 5.059 9.435 1.00 0.00 O ATOM 0 H GLU A 14 2.847 4.061 6.213 1.00 0.00 H new ATOM 0 HA GLU A 14 4.359 1.682 6.379 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.030 3.487 8.427 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.987 2.093 8.890 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.982 3.040 7.869 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.060 4.355 7.168 1.00 0.00 H new ATOM 198 N LYS A 15 1.178 1.457 7.170 1.00 0.00 N ATOM 199 CA LYS A 15 0.097 0.515 7.435 1.00 0.00 C ATOM 200 C LYS A 15 -0.144 -0.398 6.240 1.00 0.00 C ATOM 201 O LYS A 15 -0.334 -1.604 6.397 1.00 0.00 O ATOM 202 CB LYS A 15 -1.188 1.263 7.795 1.00 0.00 C ATOM 203 CG LYS A 15 -1.159 1.949 9.153 1.00 0.00 C ATOM 204 CD LYS A 15 -2.461 2.687 9.429 1.00 0.00 C ATOM 205 CE LYS A 15 -2.404 3.434 10.754 1.00 0.00 C ATOM 206 NZ LYS A 15 -3.660 4.185 11.023 1.00 0.00 N ATOM 0 H LYS A 15 0.876 2.426 7.065 1.00 0.00 H new ATOM 0 HA LYS A 15 0.394 -0.105 8.281 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.385 2.012 7.028 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.021 0.560 7.775 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.986 1.208 9.933 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.326 2.651 9.190 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.661 3.391 8.621 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.288 1.977 9.445 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.225 2.725 11.563 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.562 4.126 10.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.580 4.680 11.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.819 4.879 10.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.460 3.522 11.058 1.00 0.00 H new ATOM 220 N ALA A 16 -0.135 0.185 5.046 1.00 0.00 N ATOM 221 CA ALA A 16 -0.348 -0.576 3.821 1.00 0.00 C ATOM 222 C ALA A 16 0.787 -1.565 3.583 1.00 0.00 C ATOM 223 O ALA A 16 0.553 -2.724 3.245 1.00 0.00 O ATOM 224 CB ALA A 16 -0.496 0.362 2.633 1.00 0.00 C ATOM 0 H ALA A 16 0.018 1.183 4.901 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.271 -1.146 3.934 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.654 -0.222 1.726 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.349 1.021 2.794 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.409 0.960 2.526 1.00 0.00 H new ATOM 230 N ILE A 17 2.018 -1.097 3.761 1.00 0.00 N ATOM 231 CA ILE A 17 3.193 -1.938 3.566 1.00 0.00 C ATOM 232 C ILE A 17 3.253 -3.052 4.603 1.00 0.00 C ATOM 233 O ILE A 17 3.606 -4.187 4.288 1.00 0.00 O ATOM 234 CB ILE A 17 4.493 -1.117 3.633 1.00 0.00 C ATOM 235 CG1 ILE A 17 4.600 -0.184 2.423 1.00 0.00 C ATOM 236 CG2 ILE A 17 5.701 -2.039 3.706 1.00 0.00 C ATOM 237 CD1 ILE A 17 5.706 0.840 2.537 1.00 0.00 C ATOM 0 H ILE A 17 2.228 -0.139 4.040 1.00 0.00 H new ATOM 0 HA ILE A 17 3.102 -2.377 2.572 1.00 0.00 H new ATOM 0 HB ILE A 17 4.471 -0.507 4.536 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.764 -0.783 1.527 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.650 0.334 2.291 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.612 -1.442 3.753 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.629 -2.663 4.597 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.728 -2.674 2.820 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.718 1.463 1.643 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.534 1.466 3.413 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.664 0.331 2.638 1.00 0.00 H new ATOM 249 N LYS A 18 2.903 -2.719 5.841 1.00 0.00 N ATOM 250 CA LYS A 18 2.784 -3.717 6.898 1.00 0.00 C ATOM 251 C LYS A 18 1.855 -4.850 6.481 1.00 0.00 C ATOM 252 O LYS A 18 2.205 -6.026 6.596 1.00 0.00 O ATOM 253 CB LYS A 18 2.280 -3.071 8.189 1.00 0.00 C ATOM 254 CG LYS A 18 2.132 -4.037 9.359 1.00 0.00 C ATOM 255 CD LYS A 18 1.669 -3.315 10.616 1.00 0.00 C ATOM 256 CE LYS A 18 1.463 -4.288 11.768 1.00 0.00 C ATOM 257 NZ LYS A 18 1.012 -3.595 13.006 1.00 0.00 N ATOM 0 H LYS A 18 2.697 -1.765 6.137 1.00 0.00 H new ATOM 0 HA LYS A 18 3.774 -4.136 7.076 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.967 -2.275 8.475 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.315 -2.604 7.995 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.416 -4.818 9.101 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.086 -4.529 9.550 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.406 -2.564 10.899 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.738 -2.787 10.412 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.725 -5.038 11.482 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.395 -4.817 11.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.883 -4.292 13.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.727 -2.897 13.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.110 -3.111 12.824 1.00 0.00 H new ATOM 271 N ASP A 19 0.671 -4.491 5.998 1.00 0.00 N ATOM 272 CA ASP A 19 -0.293 -5.476 5.522 1.00 0.00 C ATOM 273 C ASP A 19 0.292 -6.321 4.397 1.00 0.00 C ATOM 274 O ASP A 19 0.173 -7.546 4.401 1.00 0.00 O ATOM 275 CB ASP A 19 -1.575 -4.788 5.050 1.00 0.00 C ATOM 276 CG ASP A 19 -2.443 -4.235 6.173 1.00 0.00 C ATOM 277 OD1 ASP A 19 -2.198 -4.572 7.307 1.00 0.00 O ATOM 278 OD2 ASP A 19 -3.236 -3.363 5.909 1.00 0.00 O ATOM 0 H ASP A 19 0.355 -3.524 5.926 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.532 -6.136 6.355 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.309 -3.972 4.378 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.162 -5.500 4.470 1.00 0.00 H new ATOM 283 N LEU A 20 0.924 -5.658 3.434 1.00 0.00 N ATOM 284 CA LEU A 20 1.525 -6.347 2.298 1.00 0.00 C ATOM 285 C LEU A 20 2.531 -7.394 2.758 1.00 0.00 C ATOM 286 O LEU A 20 2.546 -8.517 2.253 1.00 0.00 O ATOM 287 CB LEU A 20 2.197 -5.336 1.361 1.00 0.00 C ATOM 288 CG LEU A 20 1.236 -4.417 0.595 1.00 0.00 C ATOM 289 CD1 LEU A 20 2.021 -3.352 -0.160 1.00 0.00 C ATOM 290 CD2 LEU A 20 0.396 -5.248 -0.365 1.00 0.00 C ATOM 0 H LEU A 20 1.033 -4.644 3.418 1.00 0.00 H new ATOM 0 HA LEU A 20 0.732 -6.860 1.755 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.876 -4.717 1.947 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.805 -5.882 0.640 1.00 0.00 H new ATOM 0 HG LEU A 20 0.573 -3.916 1.300 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.330 -2.705 -0.700 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.598 -2.756 0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.697 -3.832 -0.868 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.287 -4.596 -0.909 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.050 -5.759 -1.071 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.177 -5.985 0.198 1.00 0.00 H new ATOM 302 N LYS A 21 3.371 -7.020 3.716 1.00 0.00 N ATOM 303 CA LYS A 21 4.379 -7.928 4.249 1.00 0.00 C ATOM 304 C LYS A 21 3.734 -9.105 4.969 1.00 0.00 C ATOM 305 O LYS A 21 4.247 -10.224 4.934 1.00 0.00 O ATOM 306 CB LYS A 21 5.322 -7.185 5.196 1.00 0.00 C ATOM 307 CG LYS A 21 6.296 -6.241 4.503 1.00 0.00 C ATOM 308 CD LYS A 21 7.228 -5.574 5.503 1.00 0.00 C ATOM 309 CE LYS A 21 8.251 -4.691 4.805 1.00 0.00 C ATOM 310 NZ LYS A 21 9.152 -4.010 5.774 1.00 0.00 N ATOM 0 H LYS A 21 3.374 -6.092 4.140 1.00 0.00 H new ATOM 0 HA LYS A 21 4.955 -8.317 3.409 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.726 -6.614 5.908 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.891 -7.916 5.770 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.883 -6.795 3.770 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.740 -5.479 3.957 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.645 -4.975 6.202 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.742 -6.337 6.088 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.845 -5.296 4.121 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.734 -3.943 4.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.834 -3.418 5.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.588 -3.412 6.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.665 -4.723 6.331 1.00 0.00 H new ATOM 324 N ILE A 22 2.607 -8.846 5.622 1.00 0.00 N ATOM 325 CA ILE A 22 1.860 -9.896 6.307 1.00 0.00 C ATOM 326 C ILE A 22 1.357 -10.945 5.325 1.00 0.00 C ATOM 327 O ILE A 22 1.296 -12.132 5.646 1.00 0.00 O ATOM 328 CB ILE A 22 0.664 -9.321 7.089 1.00 0.00 C ATOM 329 CG1 ILE A 22 1.153 -8.515 8.296 1.00 0.00 C ATOM 330 CG2 ILE A 22 -0.268 -10.438 7.532 1.00 0.00 C ATOM 331 CD1 ILE A 22 0.076 -7.677 8.946 1.00 0.00 C ATOM 0 H ILE A 22 2.190 -7.918 5.692 1.00 0.00 H new ATOM 0 HA ILE A 22 2.549 -10.364 7.010 1.00 0.00 H new ATOM 0 HB ILE A 22 0.109 -8.652 6.431 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.564 -9.201 9.037 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.967 -7.863 7.980 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.108 -10.014 8.083 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.640 -10.970 6.656 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.275 -11.131 8.174 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.498 -7.135 9.793 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.319 -6.966 8.221 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.729 -8.325 9.294 1.00 0.00 H new ATOM 343 N TYR A 23 0.995 -10.500 4.126 1.00 0.00 N ATOM 344 CA TYR A 23 0.459 -11.394 3.107 1.00 0.00 C ATOM 345 C TYR A 23 1.577 -12.038 2.296 1.00 0.00 C ATOM 346 O TYR A 23 1.325 -12.882 1.436 1.00 0.00 O ATOM 347 CB TYR A 23 -0.493 -10.637 2.178 1.00 0.00 C ATOM 348 CG TYR A 23 -1.784 -10.208 2.841 1.00 0.00 C ATOM 349 CD1 TYR A 23 -2.723 -11.146 3.242 1.00 0.00 C ATOM 350 CD2 TYR A 23 -2.060 -8.866 3.062 1.00 0.00 C ATOM 351 CE1 TYR A 23 -3.904 -10.760 3.847 1.00 0.00 C ATOM 352 CE2 TYR A 23 -3.236 -8.469 3.668 1.00 0.00 C ATOM 353 CZ TYR A 23 -4.156 -9.420 4.059 1.00 0.00 C ATOM 354 OH TYR A 23 -5.331 -9.030 4.661 1.00 0.00 O ATOM 0 H TYR A 23 1.063 -9.524 3.836 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.094 -12.184 3.615 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.017 -9.754 1.792 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.728 -11.269 1.322 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.528 -12.196 3.079 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.343 -8.119 2.755 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.626 -11.503 4.152 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.434 -7.421 3.835 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.351 -8.053 4.737 1.00 0.00 H new ATOM 364 N GLY A 24 2.811 -11.635 2.577 1.00 0.00 N ATOM 365 CA GLY A 24 3.976 -12.227 1.928 1.00 0.00 C ATOM 366 C GLY A 24 4.263 -11.554 0.593 1.00 0.00 C ATOM 367 O GLY A 24 4.836 -12.164 -0.310 1.00 0.00 O ATOM 0 H GLY A 24 3.031 -10.901 3.250 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.845 -12.134 2.579 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.807 -13.292 1.772 1.00 0.00 H new ATOM 371 N ILE A 25 3.863 -10.292 0.473 1.00 0.00 N ATOM 372 CA ILE A 25 4.093 -9.529 -0.748 1.00 0.00 C ATOM 373 C ILE A 25 5.537 -9.052 -0.837 1.00 0.00 C ATOM 374 O ILE A 25 6.108 -8.584 0.148 1.00 0.00 O ATOM 375 CB ILE A 25 3.154 -8.311 -0.837 1.00 0.00 C ATOM 376 CG1 ILE A 25 1.692 -8.763 -0.850 1.00 0.00 C ATOM 377 CG2 ILE A 25 3.470 -7.485 -2.074 1.00 0.00 C ATOM 378 CD1 ILE A 25 1.339 -9.655 -2.020 1.00 0.00 C ATOM 0 H ILE A 25 3.378 -9.776 1.207 1.00 0.00 H new ATOM 0 HA ILE A 25 3.884 -10.200 -1.581 1.00 0.00 H new ATOM 0 HB ILE A 25 3.313 -7.687 0.042 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.477 -9.294 0.077 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.049 -7.883 -0.869 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.797 -6.629 -2.121 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.501 -7.134 -2.024 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.339 -8.099 -2.965 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.287 -9.934 -1.960 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.520 -9.121 -2.953 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.955 -10.554 -1.991 1.00 0.00 H new ATOM 390 N GLY A 26 6.123 -9.176 -2.023 1.00 0.00 N ATOM 391 CA GLY A 26 7.541 -8.890 -2.209 1.00 0.00 C ATOM 392 C GLY A 26 7.800 -7.389 -2.250 1.00 0.00 C ATOM 393 O GLY A 26 6.864 -6.589 -2.296 1.00 0.00 O ATOM 0 H GLY A 26 5.638 -9.473 -2.870 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.115 -9.339 -1.398 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.888 -9.347 -3.136 1.00 0.00 H new ATOM 397 N GLU A 27 9.073 -7.013 -2.232 1.00 0.00 N ATOM 398 CA GLU A 27 9.456 -5.606 -2.188 1.00 0.00 C ATOM 399 C GLU A 27 9.086 -4.894 -3.482 1.00 0.00 C ATOM 400 O GLU A 27 8.832 -3.689 -3.489 1.00 0.00 O ATOM 401 CB GLU A 27 10.957 -5.467 -1.922 1.00 0.00 C ATOM 402 CG GLU A 27 11.382 -5.840 -0.509 1.00 0.00 C ATOM 403 CD GLU A 27 12.873 -5.738 -0.342 1.00 0.00 C ATOM 404 OE1 GLU A 27 13.541 -5.455 -1.307 1.00 0.00 O ATOM 405 OE2 GLU A 27 13.333 -5.831 0.771 1.00 0.00 O ATOM 0 H GLU A 27 9.859 -7.663 -2.247 1.00 0.00 H new ATOM 0 HA GLU A 27 8.907 -5.137 -1.372 1.00 0.00 H new ATOM 0 HB2 GLU A 27 11.499 -6.095 -2.629 1.00 0.00 H new ATOM 0 HB3 GLU A 27 11.255 -4.437 -2.118 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.888 -5.183 0.207 1.00 0.00 H new ATOM 0 HG3 GLU A 27 11.058 -6.856 -0.286 1.00 0.00 H new ATOM 412 N HIS A 28 9.058 -5.645 -4.578 1.00 0.00 N ATOM 413 CA HIS A 28 8.688 -5.094 -5.876 1.00 0.00 C ATOM 414 C HIS A 28 7.386 -4.308 -5.790 1.00 0.00 C ATOM 415 O HIS A 28 7.247 -3.250 -6.405 1.00 0.00 O ATOM 416 CB HIS A 28 8.559 -6.207 -6.921 1.00 0.00 C ATOM 417 CG HIS A 28 8.124 -5.721 -8.268 1.00 0.00 C ATOM 418 ND1 HIS A 28 8.981 -5.086 -9.142 1.00 0.00 N ATOM 419 CD2 HIS A 28 6.923 -5.774 -8.891 1.00 0.00 C ATOM 420 CE1 HIS A 28 8.325 -4.771 -10.246 1.00 0.00 C ATOM 421 NE2 HIS A 28 7.075 -5.177 -10.117 1.00 0.00 N ATOM 0 H HIS A 28 9.288 -6.639 -4.593 1.00 0.00 H new ATOM 0 HA HIS A 28 9.482 -4.413 -6.183 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.519 -6.713 -7.020 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.844 -6.948 -6.563 1.00 0.00 H new ATOM 0 HD2 HIS A 28 6.015 -6.206 -8.497 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.741 -4.268 -11.106 1.00 0.00 H new ATOM 0 HE2 HIS A 28 6.341 -5.065 -10.816 1.00 0.00 H new ATOM 428 N TYR A 29 6.434 -4.830 -5.024 1.00 0.00 N ATOM 429 CA TYR A 29 5.117 -4.217 -4.914 1.00 0.00 C ATOM 430 C TYR A 29 5.053 -3.256 -3.734 1.00 0.00 C ATOM 431 O TYR A 29 4.288 -2.291 -3.747 1.00 0.00 O ATOM 432 CB TYR A 29 4.036 -5.292 -4.774 1.00 0.00 C ATOM 433 CG TYR A 29 3.920 -6.204 -5.975 1.00 0.00 C ATOM 434 CD1 TYR A 29 3.235 -5.801 -7.111 1.00 0.00 C ATOM 435 CD2 TYR A 29 4.494 -7.467 -5.968 1.00 0.00 C ATOM 436 CE1 TYR A 29 3.125 -6.630 -8.210 1.00 0.00 C ATOM 437 CE2 TYR A 29 4.392 -8.305 -7.062 1.00 0.00 C ATOM 438 CZ TYR A 29 3.706 -7.882 -8.183 1.00 0.00 C ATOM 439 OH TYR A 29 3.599 -8.712 -9.274 1.00 0.00 O ATOM 0 H TYR A 29 6.551 -5.678 -4.469 1.00 0.00 H new ATOM 0 HA TYR A 29 4.937 -3.649 -5.827 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.249 -5.895 -3.891 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.075 -4.807 -4.604 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.780 -4.822 -7.137 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.030 -7.801 -5.092 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.587 -6.300 -9.087 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.846 -9.285 -7.040 1.00 0.00 H new ATOM 0 HH TYR A 29 2.997 -9.456 -9.061 1.00 0.00 H new ATOM 449 N ILE A 30 5.862 -3.525 -2.714 1.00 0.00 N ATOM 450 CA ILE A 30 5.989 -2.619 -1.579 1.00 0.00 C ATOM 451 C ILE A 30 6.482 -1.248 -2.021 1.00 0.00 C ATOM 452 O ILE A 30 6.101 -0.226 -1.449 1.00 0.00 O ATOM 453 CB ILE A 30 6.950 -3.180 -0.514 1.00 0.00 C ATOM 454 CG1 ILE A 30 6.315 -4.378 0.198 1.00 0.00 C ATOM 455 CG2 ILE A 30 7.324 -2.098 0.488 1.00 0.00 C ATOM 456 CD1 ILE A 30 7.278 -5.148 1.073 1.00 0.00 C ATOM 0 H ILE A 30 6.439 -4.363 -2.651 1.00 0.00 H new ATOM 0 HA ILE A 30 4.995 -2.521 -1.143 1.00 0.00 H new ATOM 0 HB ILE A 30 7.860 -3.517 -1.010 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.484 -4.027 0.810 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.898 -5.053 -0.549 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.003 -2.511 1.233 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.813 -1.274 -0.032 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.424 -1.732 0.981 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.756 -5.981 1.544 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.097 -5.531 0.464 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.677 -4.488 1.843 1.00 0.00 H new ATOM 468 N LYS A 31 7.332 -1.231 -3.042 1.00 0.00 N ATOM 469 CA LYS A 31 7.872 0.017 -3.569 1.00 0.00 C ATOM 470 C LYS A 31 6.771 0.892 -4.151 1.00 0.00 C ATOM 471 O LYS A 31 6.863 2.120 -4.133 1.00 0.00 O ATOM 472 CB LYS A 31 8.936 -0.265 -4.630 1.00 0.00 C ATOM 473 CG LYS A 31 10.248 -0.806 -4.078 1.00 0.00 C ATOM 474 CD LYS A 31 11.233 -1.116 -5.196 1.00 0.00 C ATOM 475 CE LYS A 31 12.537 -1.676 -4.646 1.00 0.00 C ATOM 476 NZ LYS A 31 13.511 -1.982 -5.728 1.00 0.00 N ATOM 0 H LYS A 31 7.662 -2.068 -3.522 1.00 0.00 H new ATOM 0 HA LYS A 31 8.333 0.556 -2.741 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.535 -0.981 -5.347 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.138 0.656 -5.177 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.686 -0.077 -3.396 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.056 -1.709 -3.499 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.789 -1.834 -5.886 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.436 -0.209 -5.766 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.977 -0.958 -3.954 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.331 -2.582 -4.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.385 -2.361 -5.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.102 -2.687 -6.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.728 -1.113 -6.256 1.00 0.00 H new ATOM 490 N LEU A 32 5.726 0.254 -4.669 1.00 0.00 N ATOM 491 CA LEU A 32 4.594 0.973 -5.240 1.00 0.00 C ATOM 492 C LEU A 32 3.931 1.871 -4.202 1.00 0.00 C ATOM 493 O LEU A 32 3.512 2.986 -4.510 1.00 0.00 O ATOM 494 CB LEU A 32 3.574 -0.016 -5.819 1.00 0.00 C ATOM 495 CG LEU A 32 4.066 -0.829 -7.024 1.00 0.00 C ATOM 496 CD1 LEU A 32 3.042 -1.897 -7.384 1.00 0.00 C ATOM 497 CD2 LEU A 32 4.309 0.104 -8.200 1.00 0.00 C ATOM 0 H LEU A 32 5.640 -0.762 -4.705 1.00 0.00 H new ATOM 0 HA LEU A 32 4.968 1.607 -6.044 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.275 -0.708 -5.032 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.682 0.537 -6.113 1.00 0.00 H new ATOM 0 HG LEU A 32 5.003 -1.326 -6.772 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.399 -2.469 -8.240 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.899 -2.565 -6.535 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.094 -1.422 -7.635 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.659 -0.473 -9.056 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.380 0.612 -8.460 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.063 0.843 -7.928 1.00 0.00 H new ATOM 509 N ILE A 33 3.840 1.377 -2.972 1.00 0.00 N ATOM 510 CA ILE A 33 3.270 2.151 -1.876 1.00 0.00 C ATOM 511 C ILE A 33 4.216 3.263 -1.439 1.00 0.00 C ATOM 512 O ILE A 33 3.783 4.374 -1.135 1.00 0.00 O ATOM 513 CB ILE A 33 2.946 1.260 -0.663 1.00 0.00 C ATOM 514 CG1 ILE A 33 1.897 0.209 -1.039 1.00 0.00 C ATOM 515 CG2 ILE A 33 2.461 2.105 0.504 1.00 0.00 C ATOM 516 CD1 ILE A 33 0.583 0.795 -1.499 1.00 0.00 C ATOM 0 H ILE A 33 4.154 0.443 -2.709 1.00 0.00 H new ATOM 0 HA ILE A 33 2.345 2.590 -2.249 1.00 0.00 H new ATOM 0 HB ILE A 33 3.857 0.745 -0.358 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.298 -0.424 -1.830 1.00 0.00 H new ATOM 0 HG13 ILE A 33 1.716 -0.434 -0.178 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.237 1.459 1.353 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.237 2.817 0.785 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.561 2.646 0.212 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.108 -0.011 -1.747 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.158 1.405 -0.702 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.750 1.414 -2.380 1.00 0.00 H new ATOM 528 N GLU A 34 5.508 2.956 -1.409 1.00 0.00 N ATOM 529 CA GLU A 34 6.521 3.939 -1.042 1.00 0.00 C ATOM 530 C GLU A 34 6.555 5.091 -2.037 1.00 0.00 C ATOM 531 O GLU A 34 6.885 6.223 -1.681 1.00 0.00 O ATOM 532 CB GLU A 34 7.899 3.281 -0.952 1.00 0.00 C ATOM 533 CG GLU A 34 8.067 2.332 0.226 1.00 0.00 C ATOM 534 CD GLU A 34 9.424 1.684 0.216 1.00 0.00 C ATOM 535 OE1 GLU A 34 10.164 1.913 -0.709 1.00 0.00 O ATOM 536 OE2 GLU A 34 9.764 1.051 1.188 1.00 0.00 O ATOM 0 H GLU A 34 5.879 2.033 -1.635 1.00 0.00 H new ATOM 0 HA GLU A 34 6.257 4.341 -0.064 1.00 0.00 H new ATOM 0 HB2 GLU A 34 8.087 2.732 -1.875 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.657 4.061 -0.885 1.00 0.00 H new ATOM 0 HG2 GLU A 34 7.930 2.879 1.159 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.294 1.564 0.190 1.00 0.00 H new ATOM 543 N LYS A 35 6.211 4.798 -3.287 1.00 0.00 N ATOM 544 CA LYS A 35 6.292 5.786 -4.356 1.00 0.00 C ATOM 545 C LYS A 35 4.950 6.476 -4.569 1.00 0.00 C ATOM 546 O LYS A 35 4.794 7.277 -5.491 1.00 0.00 O ATOM 547 CB LYS A 35 6.759 5.132 -5.657 1.00 0.00 C ATOM 548 CG LYS A 35 8.188 4.606 -5.619 1.00 0.00 C ATOM 549 CD LYS A 35 8.584 3.986 -6.950 1.00 0.00 C ATOM 550 CE LYS A 35 9.994 3.416 -6.897 1.00 0.00 C ATOM 551 NZ LYS A 35 10.418 2.856 -8.210 1.00 0.00 N ATOM 0 H LYS A 35 5.873 3.883 -3.584 1.00 0.00 H new ATOM 0 HA LYS A 35 7.021 6.540 -4.059 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.087 4.307 -5.896 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.673 5.858 -6.466 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.871 5.420 -5.377 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.284 3.864 -4.827 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.880 3.196 -7.209 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.523 4.738 -7.736 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.690 4.198 -6.594 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.041 2.636 -6.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.384 2.478 -8.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.769 2.092 -8.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.398 3.606 -8.930 1.00 0.00 H new ATOM 565 N ALA A 36 3.986 6.162 -3.712 1.00 0.00 N ATOM 566 CA ALA A 36 2.672 6.792 -3.771 1.00 0.00 C ATOM 567 C ALA A 36 2.749 8.264 -3.388 1.00 0.00 C ATOM 568 O ALA A 36 3.660 8.684 -2.675 1.00 0.00 O ATOM 569 CB ALA A 36 1.691 6.057 -2.870 1.00 0.00 C ATOM 0 H ALA A 36 4.090 5.474 -2.966 1.00 0.00 H new ATOM 0 HA ALA A 36 2.315 6.732 -4.799 1.00 0.00 H new ATOM 0 HB1 ALA A 36 0.715 6.539 -2.925 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.603 5.021 -3.197 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.051 6.084 -1.842 1.00 0.00 H new ATOM 575 N LYS A 37 1.787 9.046 -3.867 1.00 0.00 N ATOM 576 CA LYS A 37 1.799 10.489 -3.660 1.00 0.00 C ATOM 577 C LYS A 37 0.657 10.924 -2.751 1.00 0.00 C ATOM 578 O LYS A 37 0.668 12.030 -2.209 1.00 0.00 O ATOM 579 CB LYS A 37 1.713 11.223 -5.000 1.00 0.00 C ATOM 580 CG LYS A 37 2.884 10.960 -5.937 1.00 0.00 C ATOM 581 CD LYS A 37 2.741 11.739 -7.235 1.00 0.00 C ATOM 582 CE LYS A 37 3.911 11.478 -8.172 1.00 0.00 C ATOM 583 NZ LYS A 37 3.742 12.167 -9.480 1.00 0.00 N ATOM 0 H LYS A 37 0.989 8.704 -4.402 1.00 0.00 H new ATOM 0 HA LYS A 37 2.740 10.748 -3.174 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.790 10.932 -5.501 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.649 12.294 -4.810 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.816 11.238 -5.445 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.945 9.894 -6.155 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.809 11.460 -7.728 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.679 12.805 -7.016 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.835 11.815 -7.701 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.011 10.405 -8.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.561 11.963 -10.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.874 11.827 -9.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.673 13.193 -9.325 1.00 0.00 H new ATOM 597 N GLN A 38 -0.329 10.049 -2.588 1.00 0.00 N ATOM 598 CA GLN A 38 -1.497 10.354 -1.771 1.00 0.00 C ATOM 599 C GLN A 38 -2.079 9.092 -1.147 1.00 0.00 C ATOM 600 O GLN A 38 -1.867 7.988 -1.647 1.00 0.00 O ATOM 601 CB GLN A 38 -2.569 11.058 -2.609 1.00 0.00 C ATOM 602 CG GLN A 38 -3.135 10.209 -3.735 1.00 0.00 C ATOM 603 CD GLN A 38 -4.144 10.966 -4.578 1.00 0.00 C ATOM 604 OE1 GLN A 38 -4.421 12.143 -4.333 1.00 0.00 O ATOM 605 NE2 GLN A 38 -4.702 10.291 -5.577 1.00 0.00 N ATOM 0 H GLN A 38 -0.342 9.121 -3.012 1.00 0.00 H new ATOM 0 HA GLN A 38 -1.175 11.018 -0.969 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -3.385 11.363 -1.953 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.144 11.968 -3.033 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -2.320 9.864 -4.371 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.609 9.322 -3.315 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -4.443 9.319 -5.743 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.390 10.745 -6.178 1.00 0.00 H new ATOM 614 N VAL A 39 -2.812 9.263 -0.052 1.00 0.00 N ATOM 615 CA VAL A 39 -3.350 8.131 0.693 1.00 0.00 C ATOM 616 C VAL A 39 -4.291 7.300 -0.170 1.00 0.00 C ATOM 617 O VAL A 39 -4.342 6.077 -0.050 1.00 0.00 O ATOM 618 CB VAL A 39 -4.102 8.593 1.956 1.00 0.00 C ATOM 619 CG1 VAL A 39 -4.818 7.419 2.608 1.00 0.00 C ATOM 620 CG2 VAL A 39 -3.142 9.242 2.941 1.00 0.00 C ATOM 0 H VAL A 39 -3.047 10.175 0.339 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.499 7.518 0.991 1.00 0.00 H new ATOM 0 HB VAL A 39 -4.847 9.333 1.662 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.344 7.763 3.499 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.534 6.994 1.905 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.089 6.658 2.888 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.691 9.562 3.827 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.375 8.523 3.229 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.671 10.107 2.474 1.00 0.00 H new ATOM 630 N ALA A 40 -5.036 7.972 -1.042 1.00 0.00 N ATOM 631 CA ALA A 40 -5.913 7.291 -1.986 1.00 0.00 C ATOM 632 C ALA A 40 -5.134 6.309 -2.852 1.00 0.00 C ATOM 633 O ALA A 40 -5.582 5.189 -3.093 1.00 0.00 O ATOM 634 CB ALA A 40 -6.644 8.305 -2.856 1.00 0.00 C ATOM 0 H ALA A 40 -5.049 8.989 -1.114 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.648 6.724 -1.415 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.295 7.781 -3.556 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.243 8.961 -2.225 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.918 8.899 -3.411 1.00 0.00 H new ATOM 640 N ALA A 41 -3.965 6.737 -3.317 1.00 0.00 N ATOM 641 CA ALA A 41 -3.093 5.876 -4.107 1.00 0.00 C ATOM 642 C ALA A 41 -2.556 4.722 -3.272 1.00 0.00 C ATOM 643 O ALA A 41 -2.429 3.598 -3.758 1.00 0.00 O ATOM 644 CB ALA A 41 -1.949 6.683 -4.702 1.00 0.00 C ATOM 0 H ALA A 41 -3.599 7.676 -3.160 1.00 0.00 H new ATOM 0 HA ALA A 41 -3.683 5.454 -4.921 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.307 6.026 -5.289 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.352 7.466 -5.345 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.367 7.136 -3.899 1.00 0.00 H new ATOM 650 N VAL A 42 -2.241 5.005 -2.013 1.00 0.00 N ATOM 651 CA VAL A 42 -1.748 3.983 -1.097 1.00 0.00 C ATOM 652 C VAL A 42 -2.755 2.850 -0.943 1.00 0.00 C ATOM 653 O VAL A 42 -2.396 1.675 -1.005 1.00 0.00 O ATOM 654 CB VAL A 42 -1.435 4.572 0.291 1.00 0.00 C ATOM 655 CG1 VAL A 42 -1.153 3.459 1.290 1.00 0.00 C ATOM 656 CG2 VAL A 42 -0.254 5.527 0.211 1.00 0.00 C ATOM 0 H VAL A 42 -2.318 5.936 -1.603 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.828 3.590 -1.530 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.307 5.130 0.633 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.934 3.893 2.266 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.026 2.811 1.369 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.297 2.875 0.952 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.047 5.934 1.201 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.623 4.991 -0.152 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.490 6.342 -0.474 1.00 0.00 H new ATOM 666 N GLU A 43 -4.017 3.212 -0.740 1.00 0.00 N ATOM 667 CA GLU A 43 -5.072 2.227 -0.530 1.00 0.00 C ATOM 668 C GLU A 43 -5.386 1.474 -1.816 1.00 0.00 C ATOM 669 O GLU A 43 -5.575 0.257 -1.803 1.00 0.00 O ATOM 670 CB GLU A 43 -6.336 2.902 0.007 1.00 0.00 C ATOM 671 CG GLU A 43 -6.214 3.426 1.430 1.00 0.00 C ATOM 672 CD GLU A 43 -7.460 4.151 1.854 1.00 0.00 C ATOM 673 OE1 GLU A 43 -8.349 4.287 1.049 1.00 0.00 O ATOM 674 OE2 GLU A 43 -7.571 4.472 3.014 1.00 0.00 O ATOM 0 H GLU A 43 -4.335 4.181 -0.716 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.715 1.508 0.207 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.598 3.731 -0.651 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.159 2.189 -0.035 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.025 2.596 2.110 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.358 4.098 1.500 1.00 0.00 H new ATOM 681 N ASP A 44 -5.443 2.202 -2.925 1.00 0.00 N ATOM 682 CA ASP A 44 -5.753 1.607 -4.218 1.00 0.00 C ATOM 683 C ASP A 44 -4.653 0.652 -4.663 1.00 0.00 C ATOM 684 O ASP A 44 -4.930 -0.430 -5.184 1.00 0.00 O ATOM 685 CB ASP A 44 -5.963 2.695 -5.274 1.00 0.00 C ATOM 686 CG ASP A 44 -7.275 3.457 -5.141 1.00 0.00 C ATOM 687 OD1 ASP A 44 -8.124 3.013 -4.406 1.00 0.00 O ATOM 688 OD2 ASP A 44 -7.357 4.550 -5.648 1.00 0.00 O ATOM 0 H ASP A 44 -5.278 3.208 -2.954 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.676 1.038 -4.109 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -5.138 3.404 -5.216 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -5.921 2.238 -6.262 1.00 0.00 H new ATOM 693 N LEU A 45 -3.405 1.056 -4.455 1.00 0.00 N ATOM 694 CA LEU A 45 -2.261 0.225 -4.808 1.00 0.00 C ATOM 695 C LEU A 45 -2.214 -1.038 -3.957 1.00 0.00 C ATOM 696 O LEU A 45 -1.983 -2.134 -4.469 1.00 0.00 O ATOM 697 CB LEU A 45 -0.959 1.021 -4.653 1.00 0.00 C ATOM 698 CG LEU A 45 -0.712 2.085 -5.730 1.00 0.00 C ATOM 699 CD1 LEU A 45 0.472 2.959 -5.339 1.00 0.00 C ATOM 700 CD2 LEU A 45 -0.463 1.406 -7.068 1.00 0.00 C ATOM 0 H LEU A 45 -3.160 1.956 -4.043 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.370 -0.076 -5.850 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.964 1.508 -3.678 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.122 0.322 -4.656 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.591 2.723 -5.819 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.639 3.711 -6.110 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.262 3.452 -4.390 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.363 2.340 -5.237 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.288 2.163 -7.833 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.411 0.759 -6.991 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.333 0.809 -7.341 1.00 0.00 H new ATOM 712 N LYS A 46 -2.436 -0.878 -2.657 1.00 0.00 N ATOM 713 CA LYS A 46 -2.385 -2.001 -1.728 1.00 0.00 C ATOM 714 C LYS A 46 -3.411 -3.065 -2.093 1.00 0.00 C ATOM 715 O LYS A 46 -3.099 -4.256 -2.129 1.00 0.00 O ATOM 716 CB LYS A 46 -2.615 -1.520 -0.294 1.00 0.00 C ATOM 717 CG LYS A 46 -2.528 -2.616 0.759 1.00 0.00 C ATOM 718 CD LYS A 46 -3.910 -3.097 1.173 1.00 0.00 C ATOM 719 CE LYS A 46 -4.655 -2.030 1.961 1.00 0.00 C ATOM 720 NZ LYS A 46 -6.068 -2.417 2.224 1.00 0.00 N ATOM 0 H LYS A 46 -2.653 0.019 -2.222 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.393 -2.446 -1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.881 -0.749 -0.060 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.598 -1.052 -0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.951 -3.454 0.368 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.994 -2.242 1.633 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.485 -3.365 0.286 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.817 -4.000 1.777 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.144 -1.856 2.908 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.633 -1.090 1.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.563 -1.629 2.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.540 -2.641 1.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.090 -3.252 2.843 1.00 0.00 H new ATOM 734 N ASP A 47 -4.638 -2.630 -2.364 1.00 0.00 N ATOM 735 CA ASP A 47 -5.713 -3.546 -2.724 1.00 0.00 C ATOM 736 C ASP A 47 -5.448 -4.204 -4.071 1.00 0.00 C ATOM 737 O ASP A 47 -5.683 -5.400 -4.245 1.00 0.00 O ATOM 738 CB ASP A 47 -7.055 -2.811 -2.752 1.00 0.00 C ATOM 739 CG ASP A 47 -7.612 -2.463 -1.378 1.00 0.00 C ATOM 740 OD1 ASP A 47 -7.126 -2.997 -0.409 1.00 0.00 O ATOM 741 OD2 ASP A 47 -8.404 -1.555 -1.293 1.00 0.00 O ATOM 0 H ASP A 47 -4.912 -1.648 -2.341 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.753 -4.328 -1.966 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.940 -1.892 -3.327 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.782 -3.428 -3.279 1.00 0.00 H new ATOM 746 N GLU A 48 -4.958 -3.417 -5.022 1.00 0.00 N ATOM 747 CA GLU A 48 -4.621 -3.932 -6.344 1.00 0.00 C ATOM 748 C GLU A 48 -3.500 -4.962 -6.264 1.00 0.00 C ATOM 749 O GLU A 48 -3.572 -6.021 -6.887 1.00 0.00 O ATOM 750 CB GLU A 48 -4.218 -2.788 -7.278 1.00 0.00 C ATOM 751 CG GLU A 48 -3.887 -3.223 -8.698 1.00 0.00 C ATOM 752 CD GLU A 48 -3.557 -2.042 -9.569 1.00 0.00 C ATOM 753 OE1 GLU A 48 -3.606 -0.938 -9.082 1.00 0.00 O ATOM 754 OE2 GLU A 48 -3.147 -2.249 -10.686 1.00 0.00 O ATOM 0 H GLU A 48 -4.785 -2.419 -4.902 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.507 -4.422 -6.747 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.029 -2.061 -7.313 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.352 -2.278 -6.856 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.043 -3.913 -8.682 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.733 -3.764 -9.121 1.00 0.00 H new ATOM 761 N ILE A 49 -2.464 -4.643 -5.495 1.00 0.00 N ATOM 762 CA ILE A 49 -1.334 -5.547 -5.320 1.00 0.00 C ATOM 763 C ILE A 49 -1.787 -6.898 -4.781 1.00 0.00 C ATOM 764 O ILE A 49 -1.382 -7.946 -5.285 1.00 0.00 O ATOM 765 CB ILE A 49 -0.278 -4.954 -4.369 1.00 0.00 C ATOM 766 CG1 ILE A 49 0.431 -3.770 -5.032 1.00 0.00 C ATOM 767 CG2 ILE A 49 0.728 -6.019 -3.959 1.00 0.00 C ATOM 768 CD1 ILE A 49 1.183 -2.888 -4.061 1.00 0.00 C ATOM 0 H ILE A 49 -2.384 -3.764 -4.983 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.887 -5.684 -6.305 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.782 -4.596 -3.471 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.128 -4.148 -5.780 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.307 -3.166 -5.561 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.467 -5.582 -3.287 1.00 0.00 H new ATOM 0 HG22 ILE A 49 0.210 -6.832 -3.450 1.00 0.00 H new ATOM 0 HG23 ILE A 49 1.229 -6.407 -4.846 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.659 -2.072 -4.604 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.488 -2.479 -3.327 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.945 -3.476 -3.550 1.00 0.00 H new ATOM 780 N LEU A 50 -2.630 -6.867 -3.754 1.00 0.00 N ATOM 781 CA LEU A 50 -3.097 -8.089 -3.109 1.00 0.00 C ATOM 782 C LEU A 50 -4.015 -8.881 -4.031 1.00 0.00 C ATOM 783 O LEU A 50 -3.852 -10.090 -4.197 1.00 0.00 O ATOM 784 CB LEU A 50 -3.817 -7.753 -1.797 1.00 0.00 C ATOM 785 CG LEU A 50 -2.919 -7.213 -0.678 1.00 0.00 C ATOM 786 CD1 LEU A 50 -3.766 -6.788 0.513 1.00 0.00 C ATOM 787 CD2 LEU A 50 -1.914 -8.280 -0.272 1.00 0.00 C ATOM 0 H LEU A 50 -3.004 -6.008 -3.350 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.229 -8.709 -2.887 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.593 -7.016 -2.006 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.319 -8.651 -1.437 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.376 -6.339 -1.038 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.118 -6.406 1.302 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.462 -6.007 0.205 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.325 -7.646 0.886 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.276 -7.895 0.524 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -2.445 -9.163 0.084 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.300 -8.548 -1.132 1.00 0.00 H new ATOM 799 N LYS A 51 -4.982 -8.193 -4.628 1.00 0.00 N ATOM 800 CA LYS A 51 -5.967 -8.841 -5.487 1.00 0.00 C ATOM 801 C LYS A 51 -5.312 -9.428 -6.731 1.00 0.00 C ATOM 802 O LYS A 51 -5.826 -10.373 -7.329 1.00 0.00 O ATOM 803 CB LYS A 51 -7.062 -7.853 -5.887 1.00 0.00 C ATOM 804 CG LYS A 51 -8.007 -7.470 -4.755 1.00 0.00 C ATOM 805 CD LYS A 51 -9.037 -6.450 -5.215 1.00 0.00 C ATOM 806 CE LYS A 51 -10.002 -6.091 -4.095 1.00 0.00 C ATOM 807 NZ LYS A 51 -11.032 -5.113 -4.538 1.00 0.00 N ATOM 0 H LYS A 51 -5.105 -7.185 -4.533 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.416 -9.657 -4.921 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.594 -6.948 -6.275 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.645 -8.285 -6.700 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.515 -8.361 -4.385 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.434 -7.061 -3.923 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.530 -5.550 -5.563 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.594 -6.850 -6.063 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.492 -6.996 -3.735 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.445 -5.675 -3.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.669 -4.896 -3.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.567 -4.240 -4.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.582 -5.519 -5.322 1.00 0.00 H new ATOM 821 N ALA A 52 -4.173 -8.861 -7.116 1.00 0.00 N ATOM 822 CA ALA A 52 -3.444 -9.329 -8.289 1.00 0.00 C ATOM 823 C ALA A 52 -2.994 -10.774 -8.119 1.00 0.00 C ATOM 824 O ALA A 52 -2.924 -11.530 -9.088 1.00 0.00 O ATOM 825 CB ALA A 52 -2.249 -8.427 -8.564 1.00 0.00 C ATOM 0 H ALA A 52 -3.735 -8.077 -6.633 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.119 -9.288 -9.144 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.715 -8.789 -9.442 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.595 -7.409 -8.744 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.580 -8.436 -7.703 1.00 0.00 H new ATOM 831 N HIS A 53 -2.689 -11.152 -6.883 1.00 0.00 N ATOM 832 CA HIS A 53 -2.150 -12.477 -6.597 1.00 0.00 C ATOM 833 C HIS A 53 -3.049 -13.242 -5.636 1.00 0.00 C ATOM 834 O HIS A 53 -2.620 -14.206 -5.003 1.00 0.00 O ATOM 835 CB HIS A 53 -0.735 -12.371 -6.018 1.00 0.00 C ATOM 836 CG HIS A 53 0.277 -11.851 -6.992 1.00 0.00 C ATOM 837 ND1 HIS A 53 0.730 -12.594 -8.062 1.00 0.00 N ATOM 838 CD2 HIS A 53 0.923 -10.664 -7.058 1.00 0.00 C ATOM 839 CE1 HIS A 53 1.611 -11.885 -8.745 1.00 0.00 C ATOM 840 NE2 HIS A 53 1.747 -10.711 -8.156 1.00 0.00 N ATOM 0 H HIS A 53 -2.806 -10.559 -6.061 1.00 0.00 H new ATOM 0 HA HIS A 53 -2.107 -13.026 -7.537 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.757 -11.717 -5.146 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -0.420 -13.355 -5.670 1.00 0.00 H new ATOM 0 HD1 HIS A 53 0.432 -13.542 -8.290 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.812 -9.835 -6.375 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.131 -12.210 -9.634 1.00 0.00 H new ATOM 847 N ASP A 54 -4.300 -12.807 -5.532 1.00 0.00 N ATOM 848 CA ASP A 54 -5.269 -13.461 -4.660 1.00 0.00 C ATOM 849 C ASP A 54 -4.775 -13.502 -3.221 1.00 0.00 C ATOM 850 O ASP A 54 -5.026 -14.465 -2.495 1.00 0.00 O ATOM 851 CB ASP A 54 -5.563 -14.880 -5.156 1.00 0.00 C ATOM 852 CG ASP A 54 -6.219 -14.943 -6.529 1.00 0.00 C ATOM 853 OD1 ASP A 54 -7.200 -14.266 -6.729 1.00 0.00 O ATOM 854 OD2 ASP A 54 -5.649 -15.541 -7.410 1.00 0.00 O ATOM 0 H ASP A 54 -4.667 -12.003 -6.041 1.00 0.00 H new ATOM 0 HA ASP A 54 -6.189 -12.878 -4.687 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -4.629 -15.442 -5.187 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.211 -15.377 -4.434 1.00 0.00 H new ATOM 859 N ARG A 55 -4.072 -12.452 -2.811 1.00 0.00 N ATOM 860 CA ARG A 55 -3.615 -12.325 -1.433 1.00 0.00 C ATOM 861 C ARG A 55 -4.522 -11.395 -0.635 1.00 0.00 C ATOM 862 O ARG A 55 -4.239 -11.077 0.519 1.00 0.00 O ATOM 863 CB ARG A 55 -2.160 -11.891 -1.347 1.00 0.00 C ATOM 864 CG ARG A 55 -1.187 -12.755 -2.135 1.00 0.00 C ATOM 865 CD ARG A 55 -1.066 -14.150 -1.635 1.00 0.00 C ATOM 866 NE ARG A 55 -0.497 -14.264 -0.302 1.00 0.00 N ATOM 867 CZ ARG A 55 -0.613 -15.350 0.487 1.00 0.00 C ATOM 868 NH1 ARG A 55 -1.305 -16.399 0.100 1.00 0.00 N ATOM 869 NH2 ARG A 55 -0.032 -15.324 1.674 1.00 0.00 N ATOM 0 H ARG A 55 -3.806 -11.675 -3.416 1.00 0.00 H new ATOM 0 HA ARG A 55 -3.674 -13.317 -0.984 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -2.081 -10.864 -1.702 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -1.857 -11.891 -0.300 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -1.504 -12.781 -3.177 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -0.203 -12.287 -2.113 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -2.054 -14.610 -1.635 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.449 -14.720 -2.330 1.00 0.00 H new ATOM 0 HE ARG A 55 0.026 -13.467 0.061 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -1.765 -16.399 -0.811 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -1.382 -17.213 0.710 1.00 0.00 H new ATOM 0 HH21 ARG A 55 0.486 -14.497 1.970 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -0.102 -16.131 2.294 1.00 0.00 H new ATOM 883 N PHE A 56 -5.613 -10.964 -1.259 1.00 0.00 N ATOM 884 CA PHE A 56 -6.546 -10.043 -0.620 1.00 0.00 C ATOM 885 C PHE A 56 -7.364 -10.745 0.456 1.00 0.00 C ATOM 886 O PHE A 56 -6.889 -10.938 1.540 1.00 0.00 O ATOM 887 CB PHE A 56 -7.474 -9.415 -1.662 1.00 0.00 C ATOM 888 CG PHE A 56 -8.428 -8.405 -1.092 1.00 0.00 C ATOM 889 CD1 PHE A 56 -7.995 -7.129 -0.763 1.00 0.00 C ATOM 890 CD2 PHE A 56 -9.761 -8.728 -0.885 1.00 0.00 C ATOM 891 CE1 PHE A 56 -8.873 -6.199 -0.239 1.00 0.00 C ATOM 892 CE2 PHE A 56 -10.640 -7.799 -0.363 1.00 0.00 C ATOM 893 CZ PHE A 56 -10.195 -6.533 -0.039 1.00 0.00 C ATOM 894 OXT PHE A 56 -8.484 -11.105 0.219 1.00 0.00 O ATOM 0 H PHE A 56 -5.873 -11.238 -2.207 1.00 0.00 H new ATOM 0 HA PHE A 56 -5.964 -9.255 -0.143 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.869 -8.936 -2.432 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -8.045 -10.205 -2.150 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.961 -6.859 -0.918 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -10.116 -9.717 -1.135 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -8.523 -5.209 0.014 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -11.676 -8.063 -0.208 1.00 0.00 H new ATOM 0 HZ PHE A 56 -10.881 -5.806 0.370 1.00 0.00 H new TER 904 PHE A 56