USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 412 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 35 HIS : no HE2:sc= -7.82! C(o=-6.6!,f=-16!) USER MOD Set 1.2: A 38 THR OG1 : rot 33:sc= 0.317 USER MOD Set 1.3: A 40 GLN :FLIP amide:sc= 0.9 F(o=-7.4,f=-6.6) USER MOD Single : A 1 GLY N :NH3+ 138:sc= 0.0101 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= -0.348 USER MOD Single : A 14 THR OG1 : rot -17:sc= 0.2 USER MOD Single : A 20 ASN : amide:sc= -2.72! C(o=-2.7!,f=-5.2!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot -149:sc= 0.16 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 150:sc= 0.725 USER MOD Single : A 41 THR OG1 : rot 54:sc= 0.947 USER MOD Single : A 42 GLN : amide:sc= 0.331 K(o=0.33,f=-4!) USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.83! USER MOD Single : A 50 SER OG : rot 142:sc= 1.22 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.658 -0.361 3.484 1.00 4.59 N ATOM 2 CA GLY A 1 -11.526 0.522 3.852 1.00 3.64 C ATOM 3 C GLY A 1 -11.893 1.462 4.976 1.00 2.76 C ATOM 4 O GLY A 1 -13.013 1.977 5.021 1.00 2.77 O ATOM 0 H1 GLY A 1 -12.715 -0.439 2.449 1.00 4.59 H new ATOM 0 H2 GLY A 1 -12.510 -1.305 3.895 1.00 4.59 H new ATOM 0 H3 GLY A 1 -13.545 0.041 3.850 1.00 4.59 H new ATOM 0 HA2 GLY A 1 -10.672 -0.086 4.150 1.00 3.64 H new ATOM 0 HA3 GLY A 1 -11.217 1.100 2.981 1.00 3.64 H new ATOM 10 N SER A 2 -10.956 1.689 5.883 1.00 2.24 N ATOM 11 CA SER A 2 -11.236 2.468 7.077 1.00 1.63 C ATOM 12 C SER A 2 -11.458 3.940 6.740 1.00 1.26 C ATOM 13 O SER A 2 -12.453 4.541 7.154 1.00 1.42 O ATOM 14 CB SER A 2 -10.063 2.333 8.046 1.00 1.56 C ATOM 15 OG SER A 2 -9.654 0.979 8.159 1.00 1.94 O ATOM 0 H SER A 2 -9.998 1.346 5.815 1.00 2.24 H new ATOM 0 HA SER A 2 -12.149 2.087 7.534 1.00 1.63 H new ATOM 0 HB2 SER A 2 -9.228 2.942 7.700 1.00 1.56 H new ATOM 0 HB3 SER A 2 -10.350 2.714 9.026 1.00 1.56 H new ATOM 0 HG SER A 2 -8.901 0.916 8.783 1.00 1.94 H new ATOM 21 N ASP A 3 -10.530 4.515 5.987 1.00 1.32 N ATOM 22 CA ASP A 3 -10.672 5.886 5.513 1.00 1.37 C ATOM 23 C ASP A 3 -11.338 5.915 4.148 1.00 1.11 C ATOM 24 O ASP A 3 -12.284 6.668 3.908 1.00 1.19 O ATOM 25 CB ASP A 3 -9.310 6.587 5.454 1.00 1.91 C ATOM 26 CG ASP A 3 -8.666 6.733 6.819 1.00 2.41 C ATOM 27 OD1 ASP A 3 -9.183 7.513 7.646 1.00 2.86 O ATOM 28 OD2 ASP A 3 -7.636 6.073 7.065 1.00 2.97 O ATOM 0 H ASP A 3 -9.670 4.053 5.691 1.00 1.32 H new ATOM 0 HA ASP A 3 -11.305 6.422 6.220 1.00 1.37 H new ATOM 0 HB2 ASP A 3 -8.644 6.023 4.801 1.00 1.91 H new ATOM 0 HB3 ASP A 3 -9.433 7.574 5.008 1.00 1.91 H new ATOM 33 N LEU A 4 -10.842 5.066 3.261 1.00 0.96 N ATOM 34 CA LEU A 4 -11.269 5.055 1.873 1.00 0.86 C ATOM 35 C LEU A 4 -11.530 3.632 1.404 1.00 0.82 C ATOM 36 O LEU A 4 -10.898 2.693 1.887 1.00 0.85 O ATOM 37 CB LEU A 4 -10.186 5.688 0.993 1.00 0.92 C ATOM 38 CG LEU A 4 -10.007 7.198 1.145 1.00 1.26 C ATOM 39 CD1 LEU A 4 -8.822 7.672 0.321 1.00 1.58 C ATOM 40 CD2 LEU A 4 -11.271 7.935 0.727 1.00 1.70 C ATOM 0 H LEU A 4 -10.133 4.367 3.484 1.00 0.96 H new ATOM 0 HA LEU A 4 -12.192 5.628 1.792 1.00 0.86 H new ATOM 0 HB2 LEU A 4 -9.235 5.204 1.215 1.00 0.92 H new ATOM 0 HB3 LEU A 4 -10.419 5.471 -0.050 1.00 0.92 H new ATOM 0 HG LEU A 4 -9.815 7.418 2.195 1.00 1.26 H new ATOM 0 HD11 LEU A 4 -8.705 8.749 0.438 1.00 1.58 H new ATOM 0 HD12 LEU A 4 -7.917 7.170 0.663 1.00 1.58 H new ATOM 0 HD13 LEU A 4 -8.992 7.437 -0.730 1.00 1.58 H new ATOM 0 HD21 LEU A 4 -11.122 9.008 0.843 1.00 1.70 H new ATOM 0 HD22 LEU A 4 -11.495 7.711 -0.316 1.00 1.70 H new ATOM 0 HD23 LEU A 4 -12.103 7.615 1.354 1.00 1.70 H new ATOM 52 N PRO A 5 -12.481 3.457 0.471 1.00 0.84 N ATOM 53 CA PRO A 5 -12.708 2.173 -0.199 1.00 0.88 C ATOM 54 C PRO A 5 -11.484 1.790 -1.023 1.00 0.82 C ATOM 55 O PRO A 5 -10.727 2.667 -1.445 1.00 0.76 O ATOM 56 CB PRO A 5 -13.906 2.447 -1.119 1.00 0.96 C ATOM 57 CG PRO A 5 -14.533 3.688 -0.585 1.00 1.16 C ATOM 58 CD PRO A 5 -13.412 4.493 0.000 1.00 0.91 C ATOM 0 HA PRO A 5 -12.889 1.354 0.497 1.00 0.88 H new ATOM 0 HB2 PRO A 5 -13.586 2.581 -2.152 1.00 0.96 H new ATOM 0 HB3 PRO A 5 -14.609 1.614 -1.108 1.00 0.96 H new ATOM 0 HG2 PRO A 5 -15.040 4.241 -1.375 1.00 1.16 H new ATOM 0 HG3 PRO A 5 -15.282 3.453 0.171 1.00 1.16 H new ATOM 0 HD2 PRO A 5 -12.951 5.144 -0.742 1.00 0.91 H new ATOM 0 HD3 PRO A 5 -13.754 5.131 0.815 1.00 0.91 H new ATOM 66 N PRO A 6 -11.260 0.487 -1.271 1.00 0.86 N ATOM 67 CA PRO A 6 -10.021 0.036 -1.902 1.00 0.80 C ATOM 68 C PRO A 6 -9.868 0.567 -3.324 1.00 0.73 C ATOM 69 O PRO A 6 -10.818 0.585 -4.109 1.00 0.80 O ATOM 70 CB PRO A 6 -10.153 -1.494 -1.903 1.00 0.91 C ATOM 71 CG PRO A 6 -11.614 -1.762 -1.770 1.00 1.16 C ATOM 72 CD PRO A 6 -12.176 -0.623 -0.969 1.00 0.99 C ATOM 0 HA PRO A 6 -9.139 0.396 -1.372 1.00 0.80 H new ATOM 0 HB2 PRO A 6 -9.757 -1.923 -2.823 1.00 0.91 H new ATOM 0 HB3 PRO A 6 -9.595 -1.938 -1.079 1.00 0.91 H new ATOM 0 HG2 PRO A 6 -12.090 -1.822 -2.749 1.00 1.16 H new ATOM 0 HG3 PRO A 6 -11.791 -2.714 -1.271 1.00 1.16 H new ATOM 0 HD2 PRO A 6 -13.200 -0.391 -1.263 1.00 0.99 H new ATOM 0 HD3 PRO A 6 -12.194 -0.851 0.097 1.00 0.99 H new ATOM 80 N PRO A 7 -8.647 0.995 -3.660 1.00 0.63 N ATOM 81 CA PRO A 7 -8.302 1.557 -4.959 1.00 0.58 C ATOM 82 C PRO A 7 -7.900 0.501 -5.984 1.00 0.60 C ATOM 83 O PRO A 7 -7.520 -0.618 -5.630 1.00 0.64 O ATOM 84 CB PRO A 7 -7.098 2.460 -4.647 1.00 0.51 C ATOM 85 CG PRO A 7 -6.798 2.278 -3.191 1.00 0.54 C ATOM 86 CD PRO A 7 -7.487 1.014 -2.772 1.00 0.60 C ATOM 0 HA PRO A 7 -9.153 2.073 -5.403 1.00 0.58 H new ATOM 0 HB2 PRO A 7 -6.238 2.185 -5.258 1.00 0.51 H new ATOM 0 HB3 PRO A 7 -7.327 3.502 -4.869 1.00 0.51 H new ATOM 0 HG2 PRO A 7 -5.723 2.209 -3.021 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -7.158 3.128 -2.611 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -6.853 0.138 -2.910 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -7.777 1.036 -1.722 1.00 0.60 H new ATOM 94 N SER A 8 -8.003 0.861 -7.252 1.00 0.63 N ATOM 95 CA SER A 8 -7.399 0.077 -8.310 1.00 0.67 C ATOM 96 C SER A 8 -5.960 0.573 -8.448 1.00 0.57 C ATOM 97 O SER A 8 -5.706 1.770 -8.281 1.00 0.50 O ATOM 98 CB SER A 8 -8.184 0.270 -9.612 1.00 0.80 C ATOM 99 OG SER A 8 -8.051 -0.853 -10.468 1.00 1.57 O ATOM 0 H SER A 8 -8.500 1.692 -7.572 1.00 0.63 H new ATOM 0 HA SER A 8 -7.412 -0.989 -8.085 1.00 0.67 H new ATOM 0 HB2 SER A 8 -9.237 0.432 -9.383 1.00 0.80 H new ATOM 0 HB3 SER A 8 -7.828 1.164 -10.124 1.00 0.80 H new ATOM 0 HG SER A 8 -8.564 -0.701 -11.289 1.00 1.57 H new ATOM 105 N PRO A 9 -4.995 -0.318 -8.732 1.00 0.62 N ATOM 106 CA PRO A 9 -3.578 -0.005 -8.519 1.00 0.57 C ATOM 107 C PRO A 9 -3.010 1.029 -9.487 1.00 0.49 C ATOM 108 O PRO A 9 -3.277 1.003 -10.692 1.00 0.61 O ATOM 109 CB PRO A 9 -2.892 -1.355 -8.721 1.00 0.79 C ATOM 110 CG PRO A 9 -3.802 -2.114 -9.626 1.00 0.96 C ATOM 111 CD PRO A 9 -5.195 -1.668 -9.290 1.00 0.81 C ATOM 0 HA PRO A 9 -3.422 0.446 -7.539 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -1.904 -1.234 -9.165 1.00 0.79 H new ATOM 0 HB3 PRO A 9 -2.754 -1.874 -7.773 1.00 0.79 H new ATOM 0 HG2 PRO A 9 -3.570 -1.911 -10.671 1.00 0.96 H new ATOM 0 HG3 PRO A 9 -3.691 -3.188 -9.478 1.00 0.96 H new ATOM 0 HD2 PRO A 9 -5.834 -1.648 -10.172 1.00 0.81 H new ATOM 0 HD3 PRO A 9 -5.668 -2.335 -8.569 1.00 0.81 H new ATOM 119 N PRO A 10 -2.212 1.958 -8.938 1.00 0.44 N ATOM 120 CA PRO A 10 -1.454 2.952 -9.683 1.00 0.52 C ATOM 121 C PRO A 10 -0.055 2.470 -10.053 1.00 0.51 C ATOM 122 O PRO A 10 0.508 1.596 -9.393 1.00 0.50 O ATOM 123 CB PRO A 10 -1.364 4.132 -8.701 1.00 0.67 C ATOM 124 CG PRO A 10 -1.869 3.626 -7.384 1.00 0.72 C ATOM 125 CD PRO A 10 -1.998 2.135 -7.506 1.00 0.56 C ATOM 0 HA PRO A 10 -1.930 3.195 -10.633 1.00 0.52 H new ATOM 0 HB2 PRO A 10 -0.337 4.486 -8.613 1.00 0.67 H new ATOM 0 HB3 PRO A 10 -1.963 4.974 -9.049 1.00 0.67 H new ATOM 0 HG2 PRO A 10 -1.181 3.889 -6.581 1.00 0.72 H new ATOM 0 HG3 PRO A 10 -2.831 4.078 -7.141 1.00 0.72 H new ATOM 0 HD2 PRO A 10 -1.101 1.620 -7.162 1.00 0.56 H new ATOM 0 HD3 PRO A 10 -2.832 1.750 -6.919 1.00 0.56 H new ATOM 133 N ALA A 11 0.503 3.052 -11.104 1.00 0.69 N ATOM 134 CA ALA A 11 1.909 2.863 -11.432 1.00 0.81 C ATOM 135 C ALA A 11 2.760 3.696 -10.477 1.00 0.71 C ATOM 136 O ALA A 11 3.878 3.329 -10.122 1.00 0.74 O ATOM 137 CB ALA A 11 2.177 3.250 -12.878 1.00 1.07 C ATOM 0 H ALA A 11 0.000 3.663 -11.748 1.00 0.69 H new ATOM 0 HA ALA A 11 2.171 1.811 -11.319 1.00 0.81 H new ATOM 0 HB1 ALA A 11 3.233 3.102 -13.105 1.00 1.07 H new ATOM 0 HB2 ALA A 11 1.573 2.628 -13.539 1.00 1.07 H new ATOM 0 HB3 ALA A 11 1.917 4.298 -13.028 1.00 1.07 H new ATOM 143 N ALA A 12 2.191 4.825 -10.065 1.00 0.69 N ATOM 144 CA ALA A 12 2.807 5.744 -9.107 1.00 0.69 C ATOM 145 C ALA A 12 3.079 5.075 -7.760 1.00 0.49 C ATOM 146 O ALA A 12 3.876 5.564 -6.968 1.00 0.53 O ATOM 147 CB ALA A 12 1.922 6.966 -8.920 1.00 0.87 C ATOM 0 H ALA A 12 1.275 5.134 -10.391 1.00 0.69 H new ATOM 0 HA ALA A 12 3.770 6.050 -9.515 1.00 0.69 H new ATOM 0 HB1 ALA A 12 2.387 7.646 -8.206 1.00 0.87 H new ATOM 0 HB2 ALA A 12 1.797 7.474 -9.876 1.00 0.87 H new ATOM 0 HB3 ALA A 12 0.947 6.655 -8.544 1.00 0.87 H new ATOM 153 N ALA A 13 2.410 3.955 -7.523 1.00 0.39 N ATOM 154 CA ALA A 13 2.390 3.278 -6.219 1.00 0.49 C ATOM 155 C ALA A 13 3.790 2.959 -5.690 1.00 0.62 C ATOM 156 O ALA A 13 4.003 2.895 -4.483 1.00 0.82 O ATOM 157 CB ALA A 13 1.568 2.004 -6.309 1.00 0.58 C ATOM 0 H ALA A 13 1.857 3.479 -8.236 1.00 0.39 H new ATOM 0 HA ALA A 13 1.934 3.969 -5.511 1.00 0.49 H new ATOM 0 HB1 ALA A 13 1.558 1.508 -5.338 1.00 0.58 H new ATOM 0 HB2 ALA A 13 0.547 2.250 -6.601 1.00 0.58 H new ATOM 0 HB3 ALA A 13 2.008 1.339 -7.052 1.00 0.58 H new ATOM 163 N THR A 14 4.731 2.769 -6.596 1.00 0.64 N ATOM 164 CA THR A 14 6.081 2.348 -6.246 1.00 0.88 C ATOM 165 C THR A 14 6.861 3.463 -5.536 1.00 0.81 C ATOM 166 O THR A 14 7.877 3.194 -4.891 1.00 1.02 O ATOM 167 CB THR A 14 6.862 1.899 -7.497 1.00 1.09 C ATOM 168 OG1 THR A 14 8.188 1.494 -7.134 1.00 1.44 O ATOM 169 CG2 THR A 14 6.931 3.018 -8.528 1.00 1.05 C ATOM 0 H THR A 14 4.584 2.901 -7.597 1.00 0.64 H new ATOM 0 HA THR A 14 5.979 1.506 -5.561 1.00 0.88 H new ATOM 0 HB THR A 14 6.334 1.053 -7.938 1.00 1.09 H new ATOM 0 HG1 THR A 14 8.402 1.837 -6.241 1.00 1.44 H new ATOM 0 HG21 THR A 14 7.487 2.675 -9.400 1.00 1.05 H new ATOM 0 HG22 THR A 14 5.922 3.299 -8.828 1.00 1.05 H new ATOM 0 HG23 THR A 14 7.434 3.882 -8.094 1.00 1.05 H new ATOM 177 N ILE A 15 6.426 4.710 -5.730 1.00 0.60 N ATOM 178 CA ILE A 15 7.085 5.883 -5.169 1.00 0.63 C ATOM 179 C ILE A 15 7.165 5.843 -3.625 1.00 0.74 C ATOM 180 O ILE A 15 6.889 4.824 -2.992 1.00 1.22 O ATOM 181 CB ILE A 15 6.340 7.161 -5.632 1.00 0.61 C ATOM 182 CG1 ILE A 15 7.254 8.383 -5.588 1.00 0.71 C ATOM 183 CG2 ILE A 15 5.093 7.397 -4.792 1.00 0.65 C ATOM 184 CD1 ILE A 15 8.503 8.215 -6.416 1.00 0.79 C ATOM 0 H ILE A 15 5.600 4.932 -6.286 1.00 0.60 H new ATOM 0 HA ILE A 15 8.111 5.890 -5.536 1.00 0.63 H new ATOM 0 HB ILE A 15 6.034 7.007 -6.667 1.00 0.61 H new ATOM 0 HG12 ILE A 15 6.704 9.254 -5.943 1.00 0.71 H new ATOM 0 HG13 ILE A 15 7.534 8.583 -4.554 1.00 0.71 H new ATOM 0 HG21 ILE A 15 4.588 8.299 -5.136 1.00 0.65 H new ATOM 0 HG22 ILE A 15 4.421 6.545 -4.891 1.00 0.65 H new ATOM 0 HG23 ILE A 15 5.376 7.516 -3.746 1.00 0.65 H new ATOM 0 HD11 ILE A 15 9.111 9.117 -6.344 1.00 0.79 H new ATOM 0 HD12 ILE A 15 9.073 7.362 -6.046 1.00 0.79 H new ATOM 0 HD13 ILE A 15 8.229 8.044 -7.457 1.00 0.79 H new ATOM 196 N VAL A 16 7.525 6.971 -3.032 1.00 0.91 N ATOM 197 CA VAL A 16 7.750 7.062 -1.595 1.00 1.01 C ATOM 198 C VAL A 16 6.431 6.966 -0.846 1.00 0.88 C ATOM 199 O VAL A 16 5.392 7.418 -1.332 1.00 0.96 O ATOM 200 CB VAL A 16 8.481 8.370 -1.225 1.00 1.34 C ATOM 201 CG1 VAL A 16 8.768 8.434 0.266 1.00 1.47 C ATOM 202 CG2 VAL A 16 9.770 8.496 -2.020 1.00 1.56 C ATOM 0 H VAL A 16 7.670 7.849 -3.531 1.00 0.91 H new ATOM 0 HA VAL A 16 8.385 6.226 -1.302 1.00 1.01 H new ATOM 0 HB VAL A 16 7.829 9.206 -1.478 1.00 1.34 H new ATOM 0 HG11 VAL A 16 9.283 9.366 0.498 1.00 1.47 H new ATOM 0 HG12 VAL A 16 7.830 8.391 0.819 1.00 1.47 H new ATOM 0 HG13 VAL A 16 9.397 7.591 0.552 1.00 1.47 H new ATOM 0 HG21 VAL A 16 10.275 9.423 -1.749 1.00 1.56 H new ATOM 0 HG22 VAL A 16 10.420 7.650 -1.796 1.00 1.56 H new ATOM 0 HG23 VAL A 16 9.541 8.506 -3.086 1.00 1.56 H new ATOM 212 N LEU A 17 6.479 6.388 0.340 1.00 0.81 N ATOM 213 CA LEU A 17 5.278 6.058 1.063 1.00 0.72 C ATOM 214 C LEU A 17 5.253 6.708 2.448 1.00 0.69 C ATOM 215 O LEU A 17 6.189 6.577 3.225 1.00 0.77 O ATOM 216 CB LEU A 17 5.237 4.536 1.173 1.00 0.81 C ATOM 217 CG LEU A 17 4.850 3.815 -0.112 1.00 1.50 C ATOM 218 CD1 LEU A 17 5.076 2.319 0.017 1.00 1.79 C ATOM 219 CD2 LEU A 17 3.409 4.118 -0.429 1.00 2.36 C ATOM 0 H LEU A 17 7.344 6.139 0.820 1.00 0.81 H new ATOM 0 HA LEU A 17 4.402 6.438 0.537 1.00 0.72 H new ATOM 0 HB2 LEU A 17 6.218 4.182 1.491 1.00 0.81 H new ATOM 0 HB3 LEU A 17 4.529 4.261 1.955 1.00 0.81 H new ATOM 0 HG LEU A 17 5.480 4.168 -0.928 1.00 1.50 H new ATOM 0 HD11 LEU A 17 4.792 1.827 -0.913 1.00 1.79 H new ATOM 0 HD12 LEU A 17 6.129 2.127 0.223 1.00 1.79 H new ATOM 0 HD13 LEU A 17 4.469 1.928 0.834 1.00 1.79 H new ATOM 0 HD21 LEU A 17 3.123 3.606 -1.348 1.00 2.36 H new ATOM 0 HD22 LEU A 17 2.776 3.775 0.390 1.00 2.36 H new ATOM 0 HD23 LEU A 17 3.283 5.193 -0.559 1.00 2.36 H new ATOM 231 N PRO A 18 4.175 7.445 2.749 1.00 0.71 N ATOM 232 CA PRO A 18 3.918 8.026 4.063 1.00 0.72 C ATOM 233 C PRO A 18 3.023 7.138 4.937 1.00 0.58 C ATOM 234 O PRO A 18 2.142 6.434 4.432 1.00 0.60 O ATOM 235 CB PRO A 18 3.199 9.342 3.716 1.00 0.92 C ATOM 236 CG PRO A 18 2.962 9.305 2.233 1.00 1.14 C ATOM 237 CD PRO A 18 3.166 7.879 1.801 1.00 0.91 C ATOM 0 HA PRO A 18 4.831 8.153 4.644 1.00 0.72 H new ATOM 0 HB2 PRO A 18 2.258 9.428 4.260 1.00 0.92 H new ATOM 0 HB3 PRO A 18 3.807 10.204 3.993 1.00 0.92 H new ATOM 0 HG2 PRO A 18 1.954 9.642 1.993 1.00 1.14 H new ATOM 0 HG3 PRO A 18 3.652 9.970 1.714 1.00 1.14 H new ATOM 0 HD2 PRO A 18 2.251 7.291 1.874 1.00 0.91 H new ATOM 0 HD3 PRO A 18 3.510 7.806 0.769 1.00 0.91 H new ATOM 245 N PRO A 19 3.218 7.210 6.266 1.00 0.57 N ATOM 246 CA PRO A 19 2.596 6.306 7.256 1.00 0.60 C ATOM 247 C PRO A 19 1.072 6.259 7.250 1.00 0.57 C ATOM 248 O PRO A 19 0.477 5.288 7.709 1.00 0.62 O ATOM 249 CB PRO A 19 3.041 6.922 8.572 1.00 0.75 C ATOM 250 CG PRO A 19 4.341 7.535 8.256 1.00 0.80 C ATOM 251 CD PRO A 19 4.099 8.179 6.936 1.00 0.67 C ATOM 0 HA PRO A 19 2.894 5.277 7.055 1.00 0.60 H new ATOM 0 HB2 PRO A 19 2.326 7.664 8.928 1.00 0.75 H new ATOM 0 HB3 PRO A 19 3.134 6.169 9.354 1.00 0.75 H new ATOM 0 HG2 PRO A 19 4.638 8.263 9.011 1.00 0.80 H new ATOM 0 HG3 PRO A 19 5.135 6.790 8.202 1.00 0.80 H new ATOM 0 HD2 PRO A 19 3.624 9.154 7.041 1.00 0.67 H new ATOM 0 HD3 PRO A 19 5.026 8.334 6.384 1.00 0.67 H new ATOM 259 N ASN A 20 0.463 7.312 6.739 1.00 0.58 N ATOM 260 CA ASN A 20 -1.004 7.471 6.746 1.00 0.67 C ATOM 261 C ASN A 20 -1.744 6.320 6.072 1.00 0.59 C ATOM 262 O ASN A 20 -2.952 6.184 6.235 1.00 0.71 O ATOM 263 CB ASN A 20 -1.439 8.744 6.018 1.00 0.82 C ATOM 264 CG ASN A 20 -0.825 10.020 6.540 1.00 0.98 C ATOM 265 OD1 ASN A 20 0.330 10.054 6.963 1.00 1.23 O ATOM 266 ND2 ASN A 20 -1.615 11.079 6.514 1.00 1.35 N ATOM 0 H ASN A 20 0.959 8.090 6.304 1.00 0.58 H new ATOM 0 HA ASN A 20 -1.262 7.506 7.805 1.00 0.67 H new ATOM 0 HB2 ASN A 20 -1.189 8.644 4.962 1.00 0.82 H new ATOM 0 HB3 ASN A 20 -2.524 8.828 6.082 1.00 0.82 H new ATOM 0 HD21 ASN A 20 -1.274 11.978 6.855 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -2.565 10.998 6.153 1.00 1.35 H new ATOM 273 N TRP A 21 -1.043 5.511 5.300 1.00 0.46 N ATOM 274 CA TRP A 21 -1.695 4.501 4.502 1.00 0.45 C ATOM 275 C TRP A 21 -2.077 3.304 5.356 1.00 0.41 C ATOM 276 O TRP A 21 -1.432 2.995 6.359 1.00 0.49 O ATOM 277 CB TRP A 21 -0.809 4.090 3.322 1.00 0.58 C ATOM 278 CG TRP A 21 0.452 3.358 3.680 1.00 0.82 C ATOM 279 CD1 TRP A 21 1.191 3.459 4.826 1.00 1.72 C ATOM 280 CD2 TRP A 21 1.130 2.417 2.851 1.00 1.34 C ATOM 281 NE1 TRP A 21 2.279 2.624 4.758 1.00 1.93 N ATOM 282 CE2 TRP A 21 2.263 1.975 3.555 1.00 1.61 C ATOM 283 CE3 TRP A 21 0.882 1.901 1.579 1.00 2.36 C ATOM 284 CZ2 TRP A 21 3.146 1.041 3.029 1.00 2.22 C ATOM 285 CZ3 TRP A 21 1.760 0.976 1.057 1.00 3.15 C ATOM 286 CH2 TRP A 21 2.879 0.553 1.782 1.00 2.92 C ATOM 0 H TRP A 21 -0.027 5.536 5.211 1.00 0.46 H new ATOM 0 HA TRP A 21 -2.614 4.922 4.095 1.00 0.45 H new ATOM 0 HB2 TRP A 21 -1.395 3.460 2.653 1.00 0.58 H new ATOM 0 HB3 TRP A 21 -0.541 4.986 2.763 1.00 0.58 H new ATOM 0 HD1 TRP A 21 0.954 4.101 5.662 1.00 1.72 H new ATOM 0 HE1 TRP A 21 2.984 2.507 5.486 1.00 1.93 H new ATOM 0 HE3 TRP A 21 0.019 2.220 1.014 1.00 2.36 H new ATOM 0 HZ2 TRP A 21 4.012 0.713 3.585 1.00 2.22 H new ATOM 0 HZ3 TRP A 21 1.581 0.571 0.072 1.00 3.15 H new ATOM 0 HH2 TRP A 21 3.546 -0.176 1.346 1.00 2.92 H new ATOM 297 N LYS A 22 -3.142 2.652 4.953 1.00 0.41 N ATOM 298 CA LYS A 22 -3.722 1.568 5.722 1.00 0.43 C ATOM 299 C LYS A 22 -3.585 0.257 4.973 1.00 0.46 C ATOM 300 O LYS A 22 -3.201 0.232 3.801 1.00 0.50 O ATOM 301 CB LYS A 22 -5.200 1.819 5.968 1.00 0.50 C ATOM 302 CG LYS A 22 -5.506 3.163 6.586 1.00 0.82 C ATOM 303 CD LYS A 22 -4.921 3.269 7.979 1.00 0.86 C ATOM 304 CE LYS A 22 -5.840 4.049 8.870 1.00 1.54 C ATOM 305 NZ LYS A 22 -5.336 4.143 10.263 1.00 2.06 N ATOM 0 H LYS A 22 -3.634 2.856 4.083 1.00 0.41 H new ATOM 0 HA LYS A 22 -3.190 1.515 6.672 1.00 0.43 H new ATOM 0 HB2 LYS A 22 -5.733 1.737 5.021 1.00 0.50 H new ATOM 0 HB3 LYS A 22 -5.586 1.036 6.620 1.00 0.50 H new ATOM 0 HG2 LYS A 22 -5.102 3.956 5.957 1.00 0.82 H new ATOM 0 HG3 LYS A 22 -6.585 3.309 6.629 1.00 0.82 H new ATOM 0 HD2 LYS A 22 -4.763 2.272 8.391 1.00 0.86 H new ATOM 0 HD3 LYS A 22 -3.946 3.755 7.936 1.00 0.86 H new ATOM 0 HE2 LYS A 22 -5.968 5.053 8.465 1.00 1.54 H new ATOM 0 HE3 LYS A 22 -6.823 3.579 8.874 1.00 1.54 H new ATOM 0 HZ1 LYS A 22 -6.007 4.691 10.839 1.00 2.06 H new ATOM 0 HZ2 LYS A 22 -5.238 3.188 10.662 1.00 2.06 H new ATOM 0 HZ3 LYS A 22 -4.410 4.616 10.266 1.00 2.06 H new ATOM 319 N THR A 23 -3.921 -0.821 5.650 1.00 0.52 N ATOM 320 CA THR A 23 -3.969 -2.126 5.026 1.00 0.59 C ATOM 321 C THR A 23 -5.349 -2.738 5.194 1.00 0.61 C ATOM 322 O THR A 23 -5.895 -2.785 6.296 1.00 0.75 O ATOM 323 CB THR A 23 -2.897 -3.075 5.594 1.00 0.73 C ATOM 324 OG1 THR A 23 -2.977 -3.137 7.022 1.00 0.84 O ATOM 325 CG2 THR A 23 -1.522 -2.599 5.184 1.00 0.79 C ATOM 0 H THR A 23 -4.167 -0.818 6.640 1.00 0.52 H new ATOM 0 HA THR A 23 -3.760 -1.989 3.965 1.00 0.59 H new ATOM 0 HB THR A 23 -3.074 -4.073 5.192 1.00 0.73 H new ATOM 0 HG1 THR A 23 -2.289 -3.746 7.362 1.00 0.84 H new ATOM 0 HG21 THR A 23 -0.768 -3.274 5.589 1.00 0.79 H new ATOM 0 HG22 THR A 23 -1.451 -2.585 4.096 1.00 0.79 H new ATOM 0 HG23 THR A 23 -1.355 -1.594 5.571 1.00 0.79 H new ATOM 333 N ALA A 24 -5.919 -3.165 4.089 1.00 0.56 N ATOM 334 CA ALA A 24 -7.204 -3.825 4.104 1.00 0.58 C ATOM 335 C ALA A 24 -7.139 -5.060 3.240 1.00 0.50 C ATOM 336 O ALA A 24 -6.262 -5.177 2.384 1.00 0.49 O ATOM 337 CB ALA A 24 -8.305 -2.907 3.616 1.00 0.67 C ATOM 0 H ALA A 24 -5.508 -3.065 3.161 1.00 0.56 H new ATOM 0 HA ALA A 24 -7.437 -4.103 5.132 1.00 0.58 H new ATOM 0 HB1 ALA A 24 -9.258 -3.436 3.641 1.00 0.67 H new ATOM 0 HB2 ALA A 24 -8.360 -2.030 4.261 1.00 0.67 H new ATOM 0 HB3 ALA A 24 -8.091 -2.593 2.594 1.00 0.67 H new ATOM 343 N ARG A 25 -8.055 -5.974 3.454 1.00 0.51 N ATOM 344 CA ARG A 25 -8.024 -7.237 2.771 1.00 0.49 C ATOM 345 C ARG A 25 -9.341 -7.478 2.036 1.00 0.62 C ATOM 346 O ARG A 25 -10.382 -6.957 2.435 1.00 0.79 O ATOM 347 CB ARG A 25 -7.799 -8.371 3.772 1.00 0.56 C ATOM 348 CG ARG A 25 -6.970 -8.036 4.998 1.00 1.21 C ATOM 349 CD ARG A 25 -7.829 -7.418 6.083 1.00 1.29 C ATOM 350 NE ARG A 25 -8.875 -8.327 6.555 1.00 1.90 N ATOM 351 CZ ARG A 25 -9.450 -8.244 7.757 1.00 2.36 C ATOM 352 NH1 ARG A 25 -9.076 -7.300 8.616 1.00 2.40 N ATOM 353 NH2 ARG A 25 -10.409 -9.100 8.096 1.00 3.31 N ATOM 0 H ARG A 25 -8.835 -5.861 4.102 1.00 0.51 H new ATOM 0 HA ARG A 25 -7.206 -7.215 2.051 1.00 0.49 H new ATOM 0 HB2 ARG A 25 -8.773 -8.730 4.106 1.00 0.56 H new ATOM 0 HB3 ARG A 25 -7.317 -9.197 3.249 1.00 0.56 H new ATOM 0 HG2 ARG A 25 -6.494 -8.940 5.377 1.00 1.21 H new ATOM 0 HG3 ARG A 25 -6.172 -7.346 4.724 1.00 1.21 H new ATOM 0 HD2 ARG A 25 -7.197 -7.130 6.923 1.00 1.29 H new ATOM 0 HD3 ARG A 25 -8.289 -6.506 5.703 1.00 1.29 H new ATOM 0 HE ARG A 25 -9.183 -9.069 5.927 1.00 1.90 H new ATOM 0 HH11 ARG A 25 -8.347 -6.635 8.358 1.00 2.40 H new ATOM 0 HH12 ARG A 25 -9.518 -7.241 9.533 1.00 2.40 H new ATOM 0 HH21 ARG A 25 -10.706 -9.820 7.438 1.00 3.31 H new ATOM 0 HH22 ARG A 25 -10.848 -9.036 9.014 1.00 3.31 H new ATOM 367 N ASP A 26 -9.294 -8.274 0.969 1.00 0.64 N ATOM 368 CA ASP A 26 -10.514 -8.687 0.280 1.00 0.81 C ATOM 369 C ASP A 26 -11.266 -9.676 1.139 1.00 0.82 C ATOM 370 O ASP A 26 -10.700 -10.217 2.094 1.00 0.76 O ATOM 371 CB ASP A 26 -10.238 -9.335 -1.091 1.00 0.94 C ATOM 372 CG ASP A 26 -9.864 -8.356 -2.189 1.00 1.37 C ATOM 373 OD1 ASP A 26 -10.584 -7.353 -2.380 1.00 1.94 O ATOM 374 OD2 ASP A 26 -8.872 -8.611 -2.899 1.00 1.65 O ATOM 0 H ASP A 26 -8.432 -8.643 0.566 1.00 0.64 H new ATOM 0 HA ASP A 26 -11.102 -7.785 0.108 1.00 0.81 H new ATOM 0 HB2 ASP A 26 -9.432 -10.061 -0.980 1.00 0.94 H new ATOM 0 HB3 ASP A 26 -11.124 -9.888 -1.402 1.00 0.94 H new ATOM 379 N PRO A 27 -12.538 -9.927 0.823 1.00 0.99 N ATOM 380 CA PRO A 27 -13.371 -10.866 1.554 1.00 1.11 C ATOM 381 C PRO A 27 -12.654 -12.180 1.876 1.00 1.08 C ATOM 382 O PRO A 27 -12.776 -12.719 2.978 1.00 1.23 O ATOM 383 CB PRO A 27 -14.548 -11.113 0.596 1.00 1.27 C ATOM 384 CG PRO A 27 -14.161 -10.457 -0.676 1.00 1.30 C ATOM 385 CD PRO A 27 -13.298 -9.316 -0.265 1.00 1.17 C ATOM 0 HA PRO A 27 -13.664 -10.471 2.527 1.00 1.11 H new ATOM 0 HB2 PRO A 27 -14.721 -12.180 0.452 1.00 1.27 H new ATOM 0 HB3 PRO A 27 -15.472 -10.691 0.991 1.00 1.27 H new ATOM 0 HG2 PRO A 27 -13.624 -11.145 -1.329 1.00 1.30 H new ATOM 0 HG3 PRO A 27 -15.037 -10.113 -1.227 1.00 1.30 H new ATOM 0 HD2 PRO A 27 -12.656 -8.971 -1.075 1.00 1.17 H new ATOM 0 HD3 PRO A 27 -13.880 -8.457 0.069 1.00 1.17 H new ATOM 393 N GLU A 28 -11.873 -12.671 0.919 1.00 1.03 N ATOM 394 CA GLU A 28 -11.212 -13.957 1.058 1.00 1.17 C ATOM 395 C GLU A 28 -9.784 -13.804 1.589 1.00 1.11 C ATOM 396 O GLU A 28 -8.842 -14.405 1.071 1.00 1.20 O ATOM 397 CB GLU A 28 -11.214 -14.664 -0.293 1.00 1.33 C ATOM 398 CG GLU A 28 -12.575 -14.632 -0.968 1.00 1.49 C ATOM 399 CD GLU A 28 -12.680 -15.598 -2.125 1.00 2.05 C ATOM 400 OE1 GLU A 28 -11.872 -15.492 -3.066 1.00 2.22 O ATOM 401 OE2 GLU A 28 -13.587 -16.455 -2.109 1.00 2.81 O ATOM 0 H GLU A 28 -11.684 -12.194 0.038 1.00 1.03 H new ATOM 0 HA GLU A 28 -11.759 -14.556 1.787 1.00 1.17 H new ATOM 0 HB2 GLU A 28 -10.478 -14.194 -0.946 1.00 1.33 H new ATOM 0 HB3 GLU A 28 -10.904 -15.700 -0.157 1.00 1.33 H new ATOM 0 HG2 GLU A 28 -13.345 -14.868 -0.233 1.00 1.49 H new ATOM 0 HG3 GLU A 28 -12.774 -13.622 -1.325 1.00 1.49 H new ATOM 408 N GLY A 29 -9.650 -12.984 2.625 1.00 1.05 N ATOM 409 CA GLY A 29 -8.431 -12.929 3.422 1.00 1.11 C ATOM 410 C GLY A 29 -7.161 -12.557 2.669 1.00 0.98 C ATOM 411 O GLY A 29 -6.062 -12.865 3.133 1.00 1.12 O ATOM 0 H GLY A 29 -10.379 -12.342 2.935 1.00 1.05 H new ATOM 0 HA2 GLY A 29 -8.578 -12.208 4.226 1.00 1.11 H new ATOM 0 HA3 GLY A 29 -8.281 -13.902 3.890 1.00 1.11 H new ATOM 415 N LYS A 30 -7.276 -11.892 1.529 1.00 0.81 N ATOM 416 CA LYS A 30 -6.083 -11.393 0.858 1.00 0.80 C ATOM 417 C LYS A 30 -5.836 -9.953 1.283 1.00 0.59 C ATOM 418 O LYS A 30 -6.733 -9.132 1.196 1.00 0.51 O ATOM 419 CB LYS A 30 -6.246 -11.456 -0.661 1.00 0.98 C ATOM 420 CG LYS A 30 -6.465 -12.853 -1.215 1.00 1.63 C ATOM 421 CD LYS A 30 -6.601 -12.817 -2.729 1.00 2.29 C ATOM 422 CE LYS A 30 -6.807 -14.201 -3.317 1.00 3.20 C ATOM 423 NZ LYS A 30 -6.959 -14.151 -4.797 1.00 3.71 N ATOM 0 H LYS A 30 -8.158 -11.689 1.058 1.00 0.81 H new ATOM 0 HA LYS A 30 -5.235 -12.018 1.140 1.00 0.80 H new ATOM 0 HB2 LYS A 30 -7.089 -10.829 -0.949 1.00 0.98 H new ATOM 0 HB3 LYS A 30 -5.358 -11.030 -1.127 1.00 0.98 H new ATOM 0 HG2 LYS A 30 -5.630 -13.495 -0.935 1.00 1.63 H new ATOM 0 HG3 LYS A 30 -7.363 -13.287 -0.775 1.00 1.63 H new ATOM 0 HD2 LYS A 30 -7.442 -12.179 -3.002 1.00 2.29 H new ATOM 0 HD3 LYS A 30 -5.707 -12.369 -3.162 1.00 2.29 H new ATOM 0 HE2 LYS A 30 -5.960 -14.836 -3.059 1.00 3.20 H new ATOM 0 HE3 LYS A 30 -7.693 -14.656 -2.875 1.00 3.20 H new ATOM 0 HZ1 LYS A 30 -7.098 -15.114 -5.164 1.00 3.71 H new ATOM 0 HZ2 LYS A 30 -7.782 -13.565 -5.042 1.00 3.71 H new ATOM 0 HZ3 LYS A 30 -6.103 -13.739 -5.220 1.00 3.71 H new ATOM 437 N ILE A 31 -4.607 -9.630 1.656 1.00 0.64 N ATOM 438 CA ILE A 31 -4.299 -8.342 2.279 1.00 0.56 C ATOM 439 C ILE A 31 -3.570 -7.411 1.300 1.00 0.56 C ATOM 440 O ILE A 31 -2.706 -7.853 0.537 1.00 0.69 O ATOM 441 CB ILE A 31 -3.437 -8.518 3.546 1.00 0.69 C ATOM 442 CG1 ILE A 31 -3.002 -7.157 4.090 1.00 0.72 C ATOM 443 CG2 ILE A 31 -2.225 -9.392 3.270 1.00 0.85 C ATOM 444 CD1 ILE A 31 -4.121 -6.339 4.681 1.00 0.85 C ATOM 0 H ILE A 31 -3.800 -10.242 1.539 1.00 0.64 H new ATOM 0 HA ILE A 31 -5.252 -7.893 2.559 1.00 0.56 H new ATOM 0 HB ILE A 31 -4.046 -9.018 4.299 1.00 0.69 H new ATOM 0 HG12 ILE A 31 -2.238 -7.311 4.852 1.00 0.72 H new ATOM 0 HG13 ILE A 31 -2.538 -6.588 3.284 1.00 0.72 H new ATOM 0 HG21 ILE A 31 -1.637 -9.497 4.182 1.00 0.85 H new ATOM 0 HG22 ILE A 31 -2.554 -10.376 2.935 1.00 0.85 H new ATOM 0 HG23 ILE A 31 -1.613 -8.931 2.495 1.00 0.85 H new ATOM 0 HD11 ILE A 31 -3.726 -5.390 5.043 1.00 0.85 H new ATOM 0 HD12 ILE A 31 -4.876 -6.150 3.918 1.00 0.85 H new ATOM 0 HD13 ILE A 31 -4.572 -6.884 5.510 1.00 0.85 H new ATOM 456 N TYR A 32 -3.931 -6.131 1.307 1.00 0.47 N ATOM 457 CA TYR A 32 -3.334 -5.155 0.393 1.00 0.49 C ATOM 458 C TYR A 32 -3.037 -3.841 1.121 1.00 0.42 C ATOM 459 O TYR A 32 -3.336 -3.690 2.307 1.00 0.42 O ATOM 460 CB TYR A 32 -4.280 -4.880 -0.779 1.00 0.59 C ATOM 461 CG TYR A 32 -4.738 -6.126 -1.495 1.00 0.99 C ATOM 462 CD1 TYR A 32 -3.987 -6.681 -2.520 1.00 2.11 C ATOM 463 CD2 TYR A 32 -5.924 -6.747 -1.141 1.00 0.90 C ATOM 464 CE1 TYR A 32 -4.407 -7.819 -3.178 1.00 3.06 C ATOM 465 CE2 TYR A 32 -6.349 -7.884 -1.789 1.00 1.77 C ATOM 466 CZ TYR A 32 -5.590 -8.417 -2.810 1.00 2.85 C ATOM 467 OH TYR A 32 -6.019 -9.553 -3.461 1.00 3.83 O ATOM 0 H TYR A 32 -4.635 -5.743 1.935 1.00 0.47 H new ATOM 0 HA TYR A 32 -2.400 -5.572 0.018 1.00 0.49 H new ATOM 0 HB2 TYR A 32 -5.153 -4.342 -0.411 1.00 0.59 H new ATOM 0 HB3 TYR A 32 -3.779 -4.225 -1.492 1.00 0.59 H new ATOM 0 HD1 TYR A 32 -3.057 -6.214 -2.809 1.00 2.11 H new ATOM 0 HD2 TYR A 32 -6.524 -6.333 -0.344 1.00 0.90 H new ATOM 0 HE1 TYR A 32 -3.811 -8.237 -3.976 1.00 3.06 H new ATOM 0 HE2 TYR A 32 -7.275 -8.358 -1.499 1.00 1.77 H new ATOM 0 HH TYR A 32 -6.999 -9.577 -3.467 1.00 3.83 H new ATOM 477 N TYR A 33 -2.476 -2.889 0.385 1.00 0.47 N ATOM 478 CA TYR A 33 -2.103 -1.585 0.919 1.00 0.46 C ATOM 479 C TYR A 33 -2.832 -0.478 0.165 1.00 0.41 C ATOM 480 O TYR A 33 -3.008 -0.582 -1.044 1.00 0.49 O ATOM 481 CB TYR A 33 -0.610 -1.357 0.726 1.00 0.63 C ATOM 482 CG TYR A 33 0.304 -2.352 1.411 1.00 0.60 C ATOM 483 CD1 TYR A 33 0.654 -3.546 0.793 1.00 0.77 C ATOM 484 CD2 TYR A 33 0.845 -2.079 2.660 1.00 0.80 C ATOM 485 CE1 TYR A 33 1.514 -4.439 1.402 1.00 0.89 C ATOM 486 CE2 TYR A 33 1.702 -2.969 3.278 1.00 0.94 C ATOM 487 CZ TYR A 33 2.034 -4.148 2.644 1.00 0.90 C ATOM 488 OH TYR A 33 2.899 -5.029 3.248 1.00 1.13 O ATOM 0 H TYR A 33 -2.266 -3.001 -0.607 1.00 0.47 H new ATOM 0 HA TYR A 33 -2.367 -1.565 1.976 1.00 0.46 H new ATOM 0 HB2 TYR A 33 -0.395 -1.371 -0.342 1.00 0.63 H new ATOM 0 HB3 TYR A 33 -0.365 -0.358 1.088 1.00 0.63 H new ATOM 0 HD1 TYR A 33 0.247 -3.780 -0.180 1.00 0.77 H new ATOM 0 HD2 TYR A 33 0.591 -1.154 3.157 1.00 0.80 H new ATOM 0 HE1 TYR A 33 1.778 -5.362 0.906 1.00 0.89 H new ATOM 0 HE2 TYR A 33 2.110 -2.743 4.252 1.00 0.94 H new ATOM 0 HH TYR A 33 3.174 -4.673 4.119 1.00 1.13 H new ATOM 498 N TYR A 34 -3.269 0.565 0.865 1.00 0.37 N ATOM 499 CA TYR A 34 -3.826 1.745 0.199 1.00 0.38 C ATOM 500 C TYR A 34 -3.430 3.037 0.904 1.00 0.35 C ATOM 501 O TYR A 34 -3.479 3.124 2.132 1.00 0.43 O ATOM 502 CB TYR A 34 -5.352 1.640 0.042 1.00 0.56 C ATOM 503 CG TYR A 34 -6.142 1.555 1.332 1.00 0.73 C ATOM 504 CD1 TYR A 34 -6.283 0.349 2.008 1.00 1.02 C ATOM 505 CD2 TYR A 34 -6.769 2.677 1.860 1.00 1.58 C ATOM 506 CE1 TYR A 34 -7.025 0.266 3.169 1.00 1.67 C ATOM 507 CE2 TYR A 34 -7.507 2.601 3.023 1.00 2.24 C ATOM 508 CZ TYR A 34 -7.633 1.393 3.673 1.00 2.19 C ATOM 509 OH TYR A 34 -8.372 1.310 4.833 1.00 2.97 O ATOM 0 H TYR A 34 -3.250 0.621 1.883 1.00 0.37 H new ATOM 0 HA TYR A 34 -3.394 1.777 -0.801 1.00 0.38 H new ATOM 0 HB2 TYR A 34 -5.701 2.506 -0.520 1.00 0.56 H new ATOM 0 HB3 TYR A 34 -5.577 0.759 -0.559 1.00 0.56 H new ATOM 0 HD1 TYR A 34 -5.804 -0.537 1.619 1.00 1.02 H new ATOM 0 HD2 TYR A 34 -6.677 3.625 1.351 1.00 1.58 H new ATOM 0 HE1 TYR A 34 -7.128 -0.680 3.680 1.00 1.67 H new ATOM 0 HE2 TYR A 34 -7.984 3.484 3.422 1.00 2.24 H new ATOM 0 HH TYR A 34 -8.331 2.166 5.309 1.00 2.97 H new ATOM 519 N HIS A 35 -3.047 4.048 0.121 1.00 0.35 N ATOM 520 CA HIS A 35 -2.692 5.343 0.680 1.00 0.39 C ATOM 521 C HIS A 35 -3.846 6.306 0.524 1.00 0.39 C ATOM 522 O HIS A 35 -4.312 6.572 -0.581 1.00 0.45 O ATOM 523 CB HIS A 35 -1.445 5.953 0.029 1.00 0.47 C ATOM 524 CG HIS A 35 -0.903 7.116 0.809 1.00 1.20 C ATOM 525 ND1 HIS A 35 -0.537 8.307 0.231 1.00 2.03 N ATOM 526 CD2 HIS A 35 -0.693 7.270 2.138 1.00 1.94 C ATOM 527 CE1 HIS A 35 -0.134 9.146 1.162 1.00 2.59 C ATOM 528 NE2 HIS A 35 -0.218 8.543 2.333 1.00 2.50 N ATOM 0 H HIS A 35 -2.977 3.991 -0.895 1.00 0.35 H new ATOM 0 HA HIS A 35 -2.467 5.176 1.733 1.00 0.39 H new ATOM 0 HB2 HIS A 35 -0.674 5.188 -0.060 1.00 0.47 H new ATOM 0 HB3 HIS A 35 -1.689 6.279 -0.982 1.00 0.47 H new ATOM 0 HD1 HIS A 35 -0.572 8.511 -0.768 1.00 2.03 H new ATOM 0 HD2 HIS A 35 -0.867 6.528 2.903 1.00 1.94 H new ATOM 0 HE1 HIS A 35 0.208 10.157 0.996 1.00 2.59 H new ATOM 537 N VAL A 36 -4.253 6.852 1.647 1.00 0.40 N ATOM 538 CA VAL A 36 -5.424 7.689 1.735 1.00 0.47 C ATOM 539 C VAL A 36 -5.233 9.084 1.119 1.00 0.54 C ATOM 540 O VAL A 36 -6.166 9.615 0.527 1.00 0.62 O ATOM 541 CB VAL A 36 -5.824 7.800 3.210 1.00 0.53 C ATOM 542 CG1 VAL A 36 -6.398 6.475 3.686 1.00 0.59 C ATOM 543 CG2 VAL A 36 -4.608 8.163 4.046 1.00 0.54 C ATOM 0 H VAL A 36 -3.772 6.724 2.537 1.00 0.40 H new ATOM 0 HA VAL A 36 -6.215 7.221 1.149 1.00 0.47 H new ATOM 0 HB VAL A 36 -6.579 8.579 3.320 1.00 0.53 H new ATOM 0 HG11 VAL A 36 -6.681 6.557 4.735 1.00 0.59 H new ATOM 0 HG12 VAL A 36 -7.276 6.224 3.091 1.00 0.59 H new ATOM 0 HG13 VAL A 36 -5.648 5.692 3.573 1.00 0.59 H new ATOM 0 HG21 VAL A 36 -4.897 8.241 5.094 1.00 0.54 H new ATOM 0 HG22 VAL A 36 -3.847 7.390 3.936 1.00 0.54 H new ATOM 0 HG23 VAL A 36 -4.206 9.118 3.708 1.00 0.54 H new ATOM 553 N ILE A 37 -4.045 9.680 1.242 1.00 0.57 N ATOM 554 CA ILE A 37 -3.814 11.002 0.654 1.00 0.67 C ATOM 555 C ILE A 37 -3.839 10.944 -0.869 1.00 0.61 C ATOM 556 O ILE A 37 -4.619 11.628 -1.528 1.00 0.68 O ATOM 557 CB ILE A 37 -2.459 11.625 1.082 1.00 0.80 C ATOM 558 CG1 ILE A 37 -2.550 12.180 2.487 1.00 0.96 C ATOM 559 CG2 ILE A 37 -2.019 12.730 0.126 1.00 0.87 C ATOM 560 CD1 ILE A 37 -2.398 11.148 3.563 1.00 0.94 C ATOM 0 H ILE A 37 -3.244 9.280 1.732 1.00 0.57 H new ATOM 0 HA ILE A 37 -4.625 11.627 1.028 1.00 0.67 H new ATOM 0 HB ILE A 37 -1.714 10.829 1.052 1.00 0.80 H new ATOM 0 HG12 ILE A 37 -1.780 12.941 2.616 1.00 0.96 H new ATOM 0 HG13 ILE A 37 -3.512 12.677 2.608 1.00 0.96 H new ATOM 0 HG21 ILE A 37 -1.066 13.141 0.459 1.00 0.87 H new ATOM 0 HG22 ILE A 37 -1.906 12.319 -0.877 1.00 0.87 H new ATOM 0 HG23 ILE A 37 -2.770 13.520 0.112 1.00 0.87 H new ATOM 0 HD11 ILE A 37 -2.475 11.626 4.539 1.00 0.94 H new ATOM 0 HD12 ILE A 37 -3.184 10.399 3.463 1.00 0.94 H new ATOM 0 HD13 ILE A 37 -1.424 10.667 3.471 1.00 0.94 H new ATOM 572 N THR A 38 -2.978 10.104 -1.410 1.00 0.54 N ATOM 573 CA THR A 38 -2.705 10.092 -2.839 1.00 0.53 C ATOM 574 C THR A 38 -3.658 9.222 -3.650 1.00 0.47 C ATOM 575 O THR A 38 -3.730 9.358 -4.871 1.00 0.51 O ATOM 576 CB THR A 38 -1.271 9.627 -3.086 1.00 0.56 C ATOM 577 OG1 THR A 38 -0.997 8.460 -2.303 1.00 0.53 O ATOM 578 CG2 THR A 38 -0.300 10.724 -2.711 1.00 0.68 C ATOM 0 H THR A 38 -2.449 9.413 -0.877 1.00 0.54 H new ATOM 0 HA THR A 38 -2.854 11.117 -3.180 1.00 0.53 H new ATOM 0 HB THR A 38 -1.155 9.390 -4.143 1.00 0.56 H new ATOM 0 HG1 THR A 38 -1.814 7.926 -2.215 1.00 0.53 H new ATOM 0 HG21 THR A 38 0.720 10.384 -2.890 1.00 0.68 H new ATOM 0 HG22 THR A 38 -0.499 11.609 -3.316 1.00 0.68 H new ATOM 0 HG23 THR A 38 -0.420 10.971 -1.656 1.00 0.68 H new ATOM 586 N ARG A 39 -4.365 8.322 -2.970 1.00 0.42 N ATOM 587 CA ARG A 39 -5.165 7.292 -3.631 1.00 0.41 C ATOM 588 C ARG A 39 -4.252 6.303 -4.351 1.00 0.35 C ATOM 589 O ARG A 39 -4.375 6.086 -5.556 1.00 0.40 O ATOM 590 CB ARG A 39 -6.181 7.879 -4.628 1.00 0.53 C ATOM 591 CG ARG A 39 -7.489 8.327 -4.015 1.00 0.83 C ATOM 592 CD ARG A 39 -7.324 9.670 -3.365 1.00 1.37 C ATOM 593 NE ARG A 39 -8.479 10.027 -2.540 1.00 2.08 N ATOM 594 CZ ARG A 39 -8.443 10.907 -1.544 1.00 2.85 C ATOM 595 NH1 ARG A 39 -7.320 11.546 -1.262 1.00 3.22 N ATOM 596 NH2 ARG A 39 -9.539 11.159 -0.840 1.00 3.62 N ATOM 0 H ARG A 39 -4.400 8.285 -1.951 1.00 0.42 H new ATOM 0 HA ARG A 39 -5.732 6.781 -2.852 1.00 0.41 H new ATOM 0 HB2 ARG A 39 -5.723 8.730 -5.133 1.00 0.53 H new ATOM 0 HB3 ARG A 39 -6.392 7.131 -5.392 1.00 0.53 H new ATOM 0 HG2 ARG A 39 -8.260 8.379 -4.784 1.00 0.83 H new ATOM 0 HG3 ARG A 39 -7.823 7.597 -3.278 1.00 0.83 H new ATOM 0 HD2 ARG A 39 -6.425 9.666 -2.748 1.00 1.37 H new ATOM 0 HD3 ARG A 39 -7.179 10.429 -4.134 1.00 1.37 H new ATOM 0 HE ARG A 39 -9.369 9.571 -2.742 1.00 2.08 H new ATOM 0 HH11 ARG A 39 -6.479 11.364 -1.809 1.00 3.22 H new ATOM 0 HH12 ARG A 39 -7.295 12.221 -0.497 1.00 3.22 H new ATOM 0 HH21 ARG A 39 -10.410 10.677 -1.063 1.00 3.62 H new ATOM 0 HH22 ARG A 39 -9.510 11.834 -0.076 1.00 3.62 H new ATOM 610 N GLN A 40 -3.331 5.708 -3.605 1.00 0.30 N ATOM 611 CA GLN A 40 -2.463 4.689 -4.147 1.00 0.31 C ATOM 612 C GLN A 40 -2.751 3.375 -3.457 1.00 0.29 C ATOM 613 O GLN A 40 -3.369 3.349 -2.399 1.00 0.29 O ATOM 614 CB GLN A 40 -1.004 5.050 -3.920 1.00 0.37 C ATOM 615 CG GLN A 40 -0.613 6.387 -4.482 1.00 0.43 C ATOM 616 CD GLN A 40 0.830 6.739 -4.254 1.00 0.54 C ATOM 617 OE1 GLN A 40 1.652 6.462 -5.235 1.00 0.73 O flip ATOM 618 NE2 GLN A 40 1.194 7.287 -3.217 1.00 0.71 N flip ATOM 0 H GLN A 40 -3.171 5.919 -2.620 1.00 0.30 H new ATOM 0 HA GLN A 40 -2.647 4.608 -5.218 1.00 0.31 H new ATOM 0 HB2 GLN A 40 -0.801 5.044 -2.849 1.00 0.37 H new ATOM 0 HB3 GLN A 40 -0.376 4.281 -4.368 1.00 0.37 H new ATOM 0 HG2 GLN A 40 -0.815 6.394 -5.553 1.00 0.43 H new ATOM 0 HG3 GLN A 40 -1.241 7.157 -4.034 1.00 0.43 H new ATOM 0 HE21 GLN A 40 0.517 7.483 -2.479 1.00 0.71 H new ATOM 0 HE22 GLN A 40 2.173 7.546 -3.093 1.00 0.71 H new ATOM 627 N THR A 41 -2.312 2.295 -4.055 1.00 0.34 N ATOM 628 CA THR A 41 -2.503 0.980 -3.485 1.00 0.35 C ATOM 629 C THR A 41 -1.439 0.033 -3.998 1.00 0.48 C ATOM 630 O THR A 41 -1.024 0.128 -5.154 1.00 0.62 O ATOM 631 CB THR A 41 -3.907 0.413 -3.782 1.00 0.39 C ATOM 632 OG1 THR A 41 -3.953 -1.004 -3.578 1.00 0.48 O ATOM 633 CG2 THR A 41 -4.321 0.758 -5.186 1.00 0.45 C ATOM 0 H THR A 41 -1.815 2.300 -4.946 1.00 0.34 H new ATOM 0 HA THR A 41 -2.415 1.078 -2.403 1.00 0.35 H new ATOM 0 HB THR A 41 -4.609 0.870 -3.085 1.00 0.39 H new ATOM 0 HG1 THR A 41 -3.629 -1.216 -2.678 1.00 0.48 H new ATOM 0 HG21 THR A 41 -5.313 0.352 -5.383 1.00 0.45 H new ATOM 0 HG22 THR A 41 -4.342 1.841 -5.303 1.00 0.45 H new ATOM 0 HG23 THR A 41 -3.608 0.331 -5.891 1.00 0.45 H new ATOM 641 N GLN A 42 -0.984 -0.867 -3.143 1.00 0.51 N ATOM 642 CA GLN A 42 -0.033 -1.872 -3.573 1.00 0.65 C ATOM 643 C GLN A 42 -0.552 -3.252 -3.227 1.00 0.67 C ATOM 644 O GLN A 42 -0.920 -3.528 -2.083 1.00 0.74 O ATOM 645 CB GLN A 42 1.335 -1.677 -2.914 1.00 0.90 C ATOM 646 CG GLN A 42 1.420 -0.509 -1.941 1.00 1.09 C ATOM 647 CD GLN A 42 1.823 0.794 -2.605 1.00 1.70 C ATOM 648 OE1 GLN A 42 0.979 1.566 -3.059 1.00 2.55 O ATOM 649 NE2 GLN A 42 3.119 1.051 -2.651 1.00 2.06 N ATOM 0 H GLN A 42 -1.254 -0.921 -2.161 1.00 0.51 H new ATOM 0 HA GLN A 42 0.086 -1.770 -4.652 1.00 0.65 H new ATOM 0 HB2 GLN A 42 1.600 -2.592 -2.384 1.00 0.90 H new ATOM 0 HB3 GLN A 42 2.081 -1.534 -3.696 1.00 0.90 H new ATOM 0 HG2 GLN A 42 0.453 -0.378 -1.455 1.00 1.09 H new ATOM 0 HG3 GLN A 42 2.140 -0.748 -1.158 1.00 1.09 H new ATOM 0 HE21 GLN A 42 3.785 0.384 -2.263 1.00 2.06 H new ATOM 0 HE22 GLN A 42 3.453 1.917 -3.075 1.00 2.06 H new ATOM 658 N TRP A 43 -0.610 -4.099 -4.234 1.00 0.77 N ATOM 659 CA TRP A 43 -0.984 -5.487 -4.051 1.00 0.94 C ATOM 660 C TRP A 43 0.276 -6.325 -3.892 1.00 1.09 C ATOM 661 O TRP A 43 0.334 -7.252 -3.084 1.00 1.28 O ATOM 662 CB TRP A 43 -1.813 -5.980 -5.244 1.00 1.10 C ATOM 663 CG TRP A 43 -3.086 -5.204 -5.466 1.00 1.93 C ATOM 664 CD1 TRP A 43 -3.557 -4.153 -4.724 1.00 2.71 C ATOM 665 CD2 TRP A 43 -4.055 -5.425 -6.498 1.00 2.83 C ATOM 666 NE1 TRP A 43 -4.752 -3.710 -5.234 1.00 3.66 N ATOM 667 CE2 TRP A 43 -5.080 -4.474 -6.322 1.00 3.72 C ATOM 668 CE3 TRP A 43 -4.154 -6.333 -7.555 1.00 3.43 C ATOM 669 CZ2 TRP A 43 -6.188 -4.409 -7.163 1.00 4.80 C ATOM 670 CZ3 TRP A 43 -5.255 -6.266 -8.389 1.00 4.59 C ATOM 671 CH2 TRP A 43 -6.258 -5.309 -8.188 1.00 5.14 C ATOM 0 H TRP A 43 -0.400 -3.846 -5.200 1.00 0.77 H new ATOM 0 HA TRP A 43 -1.596 -5.583 -3.154 1.00 0.94 H new ATOM 0 HB2 TRP A 43 -1.203 -5.924 -6.146 1.00 1.10 H new ATOM 0 HB3 TRP A 43 -2.061 -7.030 -5.092 1.00 1.10 H new ATOM 0 HD1 TRP A 43 -3.060 -3.733 -3.862 1.00 2.71 H new ATOM 0 HE1 TRP A 43 -5.305 -2.938 -4.863 1.00 3.66 H new ATOM 0 HE3 TRP A 43 -3.385 -7.074 -7.718 1.00 3.43 H new ATOM 0 HZ2 TRP A 43 -6.964 -3.673 -7.010 1.00 4.80 H new ATOM 0 HZ3 TRP A 43 -5.343 -6.963 -9.209 1.00 4.59 H new ATOM 0 HH2 TRP A 43 -7.105 -5.282 -8.858 1.00 5.14 H new ATOM 682 N ASP A 44 1.281 -5.972 -4.683 1.00 1.15 N ATOM 683 CA ASP A 44 2.559 -6.677 -4.702 1.00 1.38 C ATOM 684 C ASP A 44 3.706 -5.856 -4.084 1.00 1.54 C ATOM 685 O ASP A 44 4.507 -6.407 -3.328 1.00 1.73 O ATOM 686 CB ASP A 44 2.908 -7.048 -6.145 1.00 1.52 C ATOM 687 CG ASP A 44 4.279 -7.677 -6.289 1.00 1.87 C ATOM 688 OD1 ASP A 44 4.404 -8.894 -6.042 1.00 1.96 O ATOM 689 OD2 ASP A 44 5.229 -6.967 -6.689 1.00 2.22 O ATOM 0 H ASP A 44 1.234 -5.186 -5.332 1.00 1.15 H new ATOM 0 HA ASP A 44 2.446 -7.572 -4.090 1.00 1.38 H new ATOM 0 HB2 ASP A 44 2.157 -7.740 -6.526 1.00 1.52 H new ATOM 0 HB3 ASP A 44 2.860 -6.152 -6.764 1.00 1.52 H new ATOM 694 N PRO A 45 3.812 -4.534 -4.386 1.00 1.54 N ATOM 695 CA PRO A 45 4.881 -3.679 -3.835 1.00 1.74 C ATOM 696 C PRO A 45 4.971 -3.713 -2.308 1.00 1.70 C ATOM 697 O PRO A 45 3.967 -3.883 -1.609 1.00 1.44 O ATOM 698 CB PRO A 45 4.495 -2.277 -4.308 1.00 1.71 C ATOM 699 CG PRO A 45 3.721 -2.508 -5.552 1.00 1.63 C ATOM 700 CD PRO A 45 2.953 -3.775 -5.319 1.00 1.44 C ATOM 0 HA PRO A 45 5.862 -4.016 -4.172 1.00 1.74 H new ATOM 0 HB2 PRO A 45 3.898 -1.755 -3.560 1.00 1.71 H new ATOM 0 HB3 PRO A 45 5.377 -1.664 -4.496 1.00 1.71 H new ATOM 0 HG2 PRO A 45 3.049 -1.674 -5.756 1.00 1.63 H new ATOM 0 HG3 PRO A 45 4.382 -2.603 -6.413 1.00 1.63 H new ATOM 0 HD2 PRO A 45 1.972 -3.576 -4.889 1.00 1.44 H new ATOM 0 HD3 PRO A 45 2.789 -4.321 -6.248 1.00 1.44 H new ATOM 708 N PRO A 46 6.199 -3.551 -1.790 1.00 2.09 N ATOM 709 CA PRO A 46 6.493 -3.540 -0.358 1.00 2.19 C ATOM 710 C PRO A 46 6.117 -2.229 0.322 1.00 1.88 C ATOM 711 O PRO A 46 5.832 -1.233 -0.347 1.00 1.83 O ATOM 712 CB PRO A 46 7.997 -3.754 -0.302 1.00 2.80 C ATOM 713 CG PRO A 46 8.491 -3.128 -1.547 1.00 2.91 C ATOM 714 CD PRO A 46 7.427 -3.364 -2.585 1.00 2.56 C ATOM 0 HA PRO A 46 5.916 -4.299 0.171 1.00 2.19 H new ATOM 0 HB2 PRO A 46 8.434 -3.288 0.581 1.00 2.80 H new ATOM 0 HB3 PRO A 46 8.249 -4.814 -0.260 1.00 2.80 H new ATOM 0 HG2 PRO A 46 8.666 -2.062 -1.404 1.00 2.91 H new ATOM 0 HG3 PRO A 46 9.440 -3.568 -1.854 1.00 2.91 H new ATOM 0 HD2 PRO A 46 7.338 -2.518 -3.267 1.00 2.56 H new ATOM 0 HD3 PRO A 46 7.648 -4.241 -3.193 1.00 2.56 H new ATOM 722 N THR A 47 6.070 -2.261 1.648 1.00 1.90 N ATOM 723 CA THR A 47 5.760 -1.086 2.453 1.00 1.71 C ATOM 724 C THR A 47 6.821 0.016 2.281 1.00 1.61 C ATOM 725 O THR A 47 7.586 0.033 1.315 1.00 1.98 O ATOM 726 CB THR A 47 5.634 -1.474 3.955 1.00 1.96 C ATOM 727 OG1 THR A 47 5.151 -0.374 4.742 1.00 2.48 O ATOM 728 CG2 THR A 47 6.972 -1.936 4.507 1.00 2.17 C ATOM 0 H THR A 47 6.246 -3.103 2.196 1.00 1.90 H new ATOM 0 HA THR A 47 4.806 -0.691 2.103 1.00 1.71 H new ATOM 0 HB THR A 47 4.915 -2.291 4.017 1.00 1.96 H new ATOM 0 HG1 THR A 47 5.081 -0.649 5.680 1.00 2.48 H new ATOM 0 HG21 THR A 47 6.860 -2.202 5.558 1.00 2.17 H new ATOM 0 HG22 THR A 47 7.316 -2.806 3.947 1.00 2.17 H new ATOM 0 HG23 THR A 47 7.702 -1.132 4.412 1.00 2.17 H new ATOM 736 N TRP A 48 6.847 0.914 3.246 1.00 1.47 N ATOM 737 CA TRP A 48 7.693 2.111 3.214 1.00 1.59 C ATOM 738 C TRP A 48 9.167 1.747 2.977 1.00 2.09 C ATOM 739 O TRP A 48 9.850 2.364 2.155 1.00 2.50 O ATOM 740 CB TRP A 48 7.546 2.871 4.530 1.00 1.58 C ATOM 741 CG TRP A 48 8.139 4.253 4.538 1.00 2.10 C ATOM 742 CD1 TRP A 48 8.896 4.849 3.564 1.00 2.69 C ATOM 743 CD2 TRP A 48 8.022 5.213 5.591 1.00 2.79 C ATOM 744 NE1 TRP A 48 9.259 6.116 3.956 1.00 3.60 N ATOM 745 CE2 TRP A 48 8.729 6.364 5.195 1.00 3.59 C ATOM 746 CE3 TRP A 48 7.384 5.210 6.835 1.00 3.19 C ATOM 747 CZ2 TRP A 48 8.813 7.497 5.998 1.00 4.46 C ATOM 748 CZ3 TRP A 48 7.470 6.336 7.631 1.00 4.04 C ATOM 749 CH2 TRP A 48 8.179 7.466 7.209 1.00 4.57 C ATOM 0 H TRP A 48 6.277 0.840 4.089 1.00 1.47 H new ATOM 0 HA TRP A 48 7.369 2.741 2.386 1.00 1.59 H new ATOM 0 HB2 TRP A 48 6.486 2.946 4.772 1.00 1.58 H new ATOM 0 HB3 TRP A 48 8.013 2.287 5.323 1.00 1.58 H new ATOM 0 HD1 TRP A 48 9.168 4.390 2.625 1.00 2.69 H new ATOM 0 HE1 TRP A 48 9.829 6.765 3.413 1.00 3.60 H new ATOM 0 HE3 TRP A 48 6.833 4.343 7.168 1.00 3.19 H new ATOM 0 HZ2 TRP A 48 9.360 8.371 5.676 1.00 4.46 H new ATOM 0 HZ3 TRP A 48 6.982 6.344 8.594 1.00 4.04 H new ATOM 0 HH2 TRP A 48 8.226 8.332 7.853 1.00 4.57 H new ATOM 760 N GLU A 49 9.643 0.726 3.679 1.00 2.28 N ATOM 761 CA GLU A 49 11.020 0.287 3.542 1.00 2.88 C ATOM 762 C GLU A 49 11.108 -1.040 2.817 1.00 3.01 C ATOM 763 O GLU A 49 10.190 -1.862 2.873 1.00 2.83 O ATOM 764 CB GLU A 49 11.688 0.112 4.906 1.00 3.28 C ATOM 765 CG GLU A 49 12.087 1.400 5.568 1.00 3.50 C ATOM 766 CD GLU A 49 10.959 2.074 6.310 1.00 3.96 C ATOM 767 OE1 GLU A 49 10.387 1.444 7.211 1.00 4.34 O ATOM 768 OE2 GLU A 49 10.609 3.223 5.958 1.00 4.31 O ATOM 0 H GLU A 49 9.093 0.188 4.349 1.00 2.28 H new ATOM 0 HA GLU A 49 11.531 1.062 2.970 1.00 2.88 H new ATOM 0 HB2 GLU A 49 11.007 -0.426 5.565 1.00 3.28 H new ATOM 0 HB3 GLU A 49 12.574 -0.511 4.786 1.00 3.28 H new ATOM 0 HG2 GLU A 49 12.902 1.203 6.264 1.00 3.50 H new ATOM 0 HG3 GLU A 49 12.472 2.083 4.811 1.00 3.50 H new ATOM 775 N SER A 50 12.230 -1.248 2.158 1.00 3.45 N ATOM 776 CA SER A 50 12.541 -2.525 1.560 1.00 3.65 C ATOM 777 C SER A 50 13.592 -3.220 2.420 1.00 4.15 C ATOM 778 O SER A 50 14.266 -2.563 3.215 1.00 4.51 O ATOM 779 CB SER A 50 13.027 -2.331 0.117 1.00 3.88 C ATOM 780 OG SER A 50 14.053 -1.356 0.039 1.00 3.94 O ATOM 0 H SER A 50 12.949 -0.537 2.024 1.00 3.45 H new ATOM 0 HA SER A 50 11.650 -3.151 1.517 1.00 3.65 H new ATOM 0 HB2 SER A 50 13.395 -3.279 -0.274 1.00 3.88 H new ATOM 0 HB3 SER A 50 12.189 -2.030 -0.512 1.00 3.88 H new ATOM 0 HG SER A 50 14.722 -1.637 -0.620 1.00 3.94 H new ATOM 786 N PRO A 51 13.729 -4.549 2.303 1.00 4.30 N ATOM 787 CA PRO A 51 14.614 -5.333 3.179 1.00 4.86 C ATOM 788 C PRO A 51 16.077 -4.905 3.152 1.00 5.25 C ATOM 789 O PRO A 51 16.508 -4.117 2.305 1.00 5.17 O ATOM 790 CB PRO A 51 14.475 -6.759 2.644 1.00 4.95 C ATOM 791 CG PRO A 51 13.916 -6.609 1.272 1.00 4.51 C ATOM 792 CD PRO A 51 13.036 -5.399 1.325 1.00 4.07 C ATOM 0 HA PRO A 51 14.324 -5.204 4.222 1.00 4.86 H new ATOM 0 HB2 PRO A 51 15.439 -7.267 2.623 1.00 4.95 H new ATOM 0 HB3 PRO A 51 13.815 -7.354 3.275 1.00 4.95 H new ATOM 0 HG2 PRO A 51 14.711 -6.484 0.537 1.00 4.51 H new ATOM 0 HG3 PRO A 51 13.349 -7.493 0.981 1.00 4.51 H new ATOM 0 HD2 PRO A 51 12.952 -4.914 0.352 1.00 4.07 H new ATOM 0 HD3 PRO A 51 12.024 -5.646 1.646 1.00 4.07 H new ATOM 800 N GLY A 52 16.845 -5.490 4.062 1.00 5.81 N ATOM 801 CA GLY A 52 18.261 -5.221 4.131 1.00 6.31 C ATOM 802 C GLY A 52 19.021 -5.798 2.948 1.00 6.37 C ATOM 803 O GLY A 52 20.036 -5.243 2.525 1.00 6.69 O ATOM 0 H GLY A 52 16.504 -6.152 4.759 1.00 5.81 H new ATOM 0 HA2 GLY A 52 18.421 -4.144 4.171 1.00 6.31 H new ATOM 0 HA3 GLY A 52 18.662 -5.638 5.055 1.00 6.31 H new ATOM 807 N ASP A 53 18.536 -6.914 2.414 1.00 6.19 N ATOM 808 CA ASP A 53 19.168 -7.532 1.251 1.00 6.33 C ATOM 809 C ASP A 53 18.983 -6.651 0.019 1.00 6.05 C ATOM 810 O ASP A 53 19.833 -6.626 -0.872 1.00 6.38 O ATOM 811 CB ASP A 53 18.619 -8.943 0.997 1.00 6.31 C ATOM 812 CG ASP A 53 17.179 -8.954 0.526 1.00 6.39 C ATOM 813 OD1 ASP A 53 16.272 -8.826 1.373 1.00 6.43 O ATOM 814 OD2 ASP A 53 16.949 -9.077 -0.691 1.00 6.68 O ATOM 0 H ASP A 53 17.714 -7.407 2.763 1.00 6.19 H new ATOM 0 HA ASP A 53 20.234 -7.627 1.458 1.00 6.33 H new ATOM 0 HB2 ASP A 53 19.241 -9.438 0.251 1.00 6.31 H new ATOM 0 HB3 ASP A 53 18.698 -9.526 1.915 1.00 6.31 H new ATOM 819 N ASP A 54 17.873 -5.925 -0.018 1.00 5.55 N ATOM 820 CA ASP A 54 17.597 -4.998 -1.112 1.00 5.42 C ATOM 821 C ASP A 54 18.398 -3.713 -0.939 1.00 5.70 C ATOM 822 O ASP A 54 18.976 -3.194 -1.893 1.00 6.03 O ATOM 823 CB ASP A 54 16.101 -4.674 -1.174 1.00 4.89 C ATOM 824 CG ASP A 54 15.771 -3.613 -2.209 1.00 5.29 C ATOM 825 OD1 ASP A 54 15.574 -3.969 -3.392 1.00 5.43 O ATOM 826 OD2 ASP A 54 15.716 -2.417 -1.849 1.00 5.73 O ATOM 0 H ASP A 54 17.147 -5.959 0.698 1.00 5.55 H new ATOM 0 HA ASP A 54 17.895 -5.475 -2.046 1.00 5.42 H new ATOM 0 HB2 ASP A 54 15.546 -5.584 -1.403 1.00 4.89 H new ATOM 0 HB3 ASP A 54 15.766 -4.335 -0.194 1.00 4.89 H new ATOM 831 N ALA A 55 18.443 -3.216 0.290 1.00 5.71 N ATOM 832 CA ALA A 55 19.135 -1.972 0.591 1.00 6.11 C ATOM 833 C ALA A 55 20.649 -2.152 0.558 1.00 6.49 C ATOM 834 O ALA A 55 21.230 -2.806 1.425 1.00 6.87 O ATOM 835 CB ALA A 55 18.698 -1.438 1.946 1.00 6.51 C ATOM 0 H ALA A 55 18.006 -3.659 1.098 1.00 5.71 H new ATOM 0 HA ALA A 55 18.868 -1.249 -0.180 1.00 6.11 H new ATOM 0 HB1 ALA A 55 19.224 -0.507 2.157 1.00 6.51 H new ATOM 0 HB2 ALA A 55 17.624 -1.253 1.935 1.00 6.51 H new ATOM 0 HB3 ALA A 55 18.932 -2.170 2.718 1.00 6.51 H new ATOM 841 N SER A 56 21.281 -1.581 -0.454 1.00 6.72 N ATOM 842 CA SER A 56 22.728 -1.609 -0.565 1.00 7.37 C ATOM 843 C SER A 56 23.243 -0.253 -1.036 1.00 7.87 C ATOM 844 O SER A 56 23.264 -0.016 -2.259 1.00 8.29 O ATOM 845 CB SER A 56 23.168 -2.715 -1.526 1.00 7.63 C ATOM 846 OG SER A 56 22.691 -3.980 -1.092 1.00 8.00 O ATOM 847 OXT SER A 56 23.595 0.580 -0.172 1.00 8.04 O ATOM 0 H SER A 56 20.810 -1.090 -1.214 1.00 6.72 H new ATOM 0 HA SER A 56 23.152 -1.821 0.417 1.00 7.37 H new ATOM 0 HB2 SER A 56 22.792 -2.504 -2.527 1.00 7.63 H new ATOM 0 HB3 SER A 56 24.256 -2.735 -1.591 1.00 7.63 H new ATOM 0 HG SER A 56 22.982 -4.673 -1.721 1.00 8.00 H new TER 853 SER A 56