USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 318 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0509 K(o=-0.051,f=-1) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 120:sc= 0.152 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0.838 K(o=0.84,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc=-0.00234 X(o=-0.0023,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.102 X(o=-0.1,f=-0.003) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= 0 X(o=0,f=-0.0098) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 5.149 -20.217 10.028 1.00 0.00 N ATOM 2 CA GLY A 24 3.893 -20.992 10.131 1.00 0.00 C ATOM 3 C GLY A 24 2.789 -20.402 9.262 1.00 0.00 C ATOM 4 O GLY A 24 2.999 -19.413 8.556 1.00 0.00 O ATOM 0 HA2 GLY A 24 4.078 -22.024 9.833 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.564 -21.015 11.170 1.00 0.00 H new ATOM 10 N ALA A 25 1.600 -21.015 9.286 1.00 0.00 N ATOM 11 CA ALA A 25 0.430 -20.571 8.516 1.00 0.00 C ATOM 12 C ALA A 25 -0.077 -19.169 8.942 1.00 0.00 C ATOM 13 O ALA A 25 -0.265 -18.904 10.136 1.00 0.00 O ATOM 14 CB ALA A 25 -0.666 -21.639 8.659 1.00 0.00 C ATOM 0 H ALA A 25 1.420 -21.846 9.849 1.00 0.00 H new ATOM 0 HA ALA A 25 0.716 -20.462 7.470 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.548 -21.333 8.096 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.300 -22.590 8.272 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.929 -21.752 9.711 1.00 0.00 H new ATOM 20 N SER A 26 -0.335 -18.299 7.957 1.00 0.00 N ATOM 21 CA SER A 26 -0.781 -16.898 8.118 1.00 0.00 C ATOM 22 C SER A 26 -1.654 -16.443 6.931 1.00 0.00 C ATOM 23 O SER A 26 -1.765 -17.144 5.921 1.00 0.00 O ATOM 24 CB SER A 26 0.437 -15.960 8.229 1.00 0.00 C ATOM 25 OG SER A 26 1.212 -16.220 9.393 1.00 0.00 O ATOM 0 H SER A 26 -0.235 -18.560 6.976 1.00 0.00 H new ATOM 0 HA SER A 26 -1.376 -16.849 9.030 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.064 -16.075 7.344 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.096 -14.925 8.246 1.00 0.00 H new ATOM 0 HG SER A 26 1.974 -15.605 9.423 1.00 0.00 H new ATOM 31 N GLU A 27 -2.271 -15.260 7.034 1.00 0.00 N ATOM 32 CA GLU A 27 -3.245 -14.720 6.067 1.00 0.00 C ATOM 33 C GLU A 27 -3.015 -13.222 5.768 1.00 0.00 C ATOM 34 O GLU A 27 -3.885 -12.369 5.930 1.00 0.00 O ATOM 35 CB GLU A 27 -4.687 -15.074 6.488 1.00 0.00 C ATOM 36 CG GLU A 27 -5.058 -14.691 7.931 1.00 0.00 C ATOM 37 CD GLU A 27 -6.555 -14.923 8.230 1.00 0.00 C ATOM 38 OE1 GLU A 27 -7.120 -15.972 7.834 1.00 0.00 O ATOM 39 OE2 GLU A 27 -7.184 -14.063 8.896 1.00 0.00 O ATOM 0 H GLU A 27 -2.103 -14.628 7.817 1.00 0.00 H new ATOM 0 HA GLU A 27 -3.082 -15.209 5.107 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.380 -14.579 5.808 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.832 -16.147 6.365 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.456 -15.275 8.626 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.814 -13.642 8.101 1.00 0.00 H new ATOM 46 N GLU A 28 -1.801 -12.894 5.319 1.00 0.00 N ATOM 47 CA GLU A 28 -1.338 -11.550 4.911 1.00 0.00 C ATOM 48 C GLU A 28 -1.965 -10.997 3.602 1.00 0.00 C ATOM 49 O GLU A 28 -1.473 -10.023 3.030 1.00 0.00 O ATOM 50 CB GLU A 28 0.205 -11.565 4.865 1.00 0.00 C ATOM 51 CG GLU A 28 0.812 -12.515 3.818 1.00 0.00 C ATOM 52 CD GLU A 28 2.333 -12.663 4.024 1.00 0.00 C ATOM 53 OE1 GLU A 28 2.755 -13.461 4.898 1.00 0.00 O ATOM 54 OE2 GLU A 28 3.120 -11.992 3.311 1.00 0.00 O ATOM 0 H GLU A 28 -1.066 -13.595 5.222 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.693 -10.843 5.661 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.558 -10.553 4.665 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.581 -11.845 5.849 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.335 -13.492 3.888 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.612 -12.134 2.816 1.00 0.00 H new ATOM 61 N ASN A 29 -3.048 -11.611 3.114 1.00 0.00 N ATOM 62 CA ASN A 29 -3.754 -11.336 1.851 1.00 0.00 C ATOM 63 C ASN A 29 -4.579 -10.019 1.813 1.00 0.00 C ATOM 64 O ASN A 29 -5.655 -9.965 1.211 1.00 0.00 O ATOM 65 CB ASN A 29 -4.588 -12.586 1.485 1.00 0.00 C ATOM 66 CG ASN A 29 -5.730 -12.928 2.440 1.00 0.00 C ATOM 67 OD1 ASN A 29 -6.043 -12.232 3.395 1.00 0.00 O ATOM 68 ND2 ASN A 29 -6.382 -14.049 2.223 1.00 0.00 N ATOM 0 H ASN A 29 -3.490 -12.372 3.629 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.999 -11.147 1.088 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.004 -12.442 0.488 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.917 -13.443 1.430 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.138 -14.328 2.848 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.131 -14.639 1.430 1.00 0.00 H new ATOM 75 N ILE A 30 -4.095 -8.955 2.459 1.00 0.00 N ATOM 76 CA ILE A 30 -4.716 -7.618 2.483 1.00 0.00 C ATOM 77 C ILE A 30 -4.899 -7.055 1.060 1.00 0.00 C ATOM 78 O ILE A 30 -3.989 -7.122 0.226 1.00 0.00 O ATOM 79 CB ILE A 30 -3.886 -6.672 3.390 1.00 0.00 C ATOM 80 CG1 ILE A 30 -4.003 -7.121 4.869 1.00 0.00 C ATOM 81 CG2 ILE A 30 -4.337 -5.202 3.256 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.978 -6.495 5.825 1.00 0.00 C ATOM 0 H ILE A 30 -3.231 -8.997 3.000 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.717 -7.700 2.907 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.847 -6.733 3.065 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -5.004 -6.880 5.227 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.901 -8.205 4.912 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.730 -4.574 3.908 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -4.215 -4.877 2.223 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -5.385 -5.115 3.542 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -3.144 -6.873 6.834 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.971 -6.756 5.500 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.091 -5.411 5.820 1.00 0.00 H new ATOM 94 N HIS A 31 -6.068 -6.450 0.813 1.00 0.00 N ATOM 95 CA HIS A 31 -6.432 -5.764 -0.436 1.00 0.00 C ATOM 96 C HIS A 31 -7.164 -4.445 -0.130 1.00 0.00 C ATOM 97 O HIS A 31 -8.298 -4.461 0.355 1.00 0.00 O ATOM 98 CB HIS A 31 -7.315 -6.684 -1.309 1.00 0.00 C ATOM 99 CG HIS A 31 -6.658 -7.957 -1.788 1.00 0.00 C ATOM 100 ND1 HIS A 31 -5.520 -8.053 -2.572 1.00 0.00 N ATOM 101 CD2 HIS A 31 -7.132 -9.226 -1.593 1.00 0.00 C ATOM 102 CE1 HIS A 31 -5.305 -9.357 -2.843 1.00 0.00 C ATOM 103 NE2 HIS A 31 -6.274 -10.089 -2.254 1.00 0.00 N ATOM 0 H HIS A 31 -6.817 -6.423 1.505 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.521 -5.531 -0.987 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.206 -6.948 -0.740 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.648 -6.119 -2.179 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -8.011 -9.503 -1.029 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.491 -9.750 -3.434 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.360 -11.105 -2.290 1.00 0.00 H new ATOM 112 N PHE A 32 -6.525 -3.310 -0.419 1.00 0.00 N ATOM 113 CA PHE A 32 -7.129 -1.971 -0.345 1.00 0.00 C ATOM 114 C PHE A 32 -7.608 -1.512 -1.731 1.00 0.00 C ATOM 115 O PHE A 32 -6.901 -1.687 -2.728 1.00 0.00 O ATOM 116 CB PHE A 32 -6.097 -0.962 0.184 1.00 0.00 C ATOM 117 CG PHE A 32 -5.693 -1.120 1.635 1.00 0.00 C ATOM 118 CD1 PHE A 32 -6.587 -0.736 2.653 1.00 0.00 C ATOM 119 CD2 PHE A 32 -4.414 -1.607 1.974 1.00 0.00 C ATOM 120 CE1 PHE A 32 -6.210 -0.846 4.002 1.00 0.00 C ATOM 121 CE2 PHE A 32 -4.039 -1.722 3.325 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.938 -1.340 4.337 1.00 0.00 C ATOM 0 H PHE A 32 -5.550 -3.292 -0.718 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.984 -2.021 0.330 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -5.200 -1.034 -0.431 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.498 0.042 0.047 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -7.565 -0.356 2.396 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.722 -1.892 1.196 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.897 -0.551 4.781 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -3.062 -2.103 3.585 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.650 -1.427 5.374 1.00 0.00 H new ATOM 132 N SER A 33 -8.781 -0.877 -1.799 1.00 0.00 N ATOM 133 CA SER A 33 -9.305 -0.267 -3.036 1.00 0.00 C ATOM 134 C SER A 33 -8.532 0.994 -3.466 1.00 0.00 C ATOM 135 O SER A 33 -8.482 1.308 -4.657 1.00 0.00 O ATOM 136 CB SER A 33 -10.788 0.090 -2.856 1.00 0.00 C ATOM 137 OG SER A 33 -11.554 -1.067 -2.543 1.00 0.00 O ATOM 0 H SER A 33 -9.401 -0.768 -0.997 1.00 0.00 H new ATOM 0 HA SER A 33 -9.179 -1.010 -3.824 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.895 0.828 -2.061 1.00 0.00 H new ATOM 0 HB3 SER A 33 -11.169 0.548 -3.769 1.00 0.00 H new ATOM 0 HG SER A 33 -12.495 -0.816 -2.431 1.00 0.00 H new ATOM 143 N SER A 34 -7.920 1.714 -2.514 1.00 0.00 N ATOM 144 CA SER A 34 -7.094 2.912 -2.741 1.00 0.00 C ATOM 145 C SER A 34 -6.233 3.248 -1.512 1.00 0.00 C ATOM 146 O SER A 34 -6.633 2.983 -0.374 1.00 0.00 O ATOM 147 CB SER A 34 -8.015 4.110 -3.028 1.00 0.00 C ATOM 148 OG SER A 34 -7.269 5.301 -3.227 1.00 0.00 O ATOM 0 H SER A 34 -7.989 1.469 -1.526 1.00 0.00 H new ATOM 0 HA SER A 34 -6.434 2.710 -3.585 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.617 3.904 -3.913 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.706 4.247 -2.197 1.00 0.00 H new ATOM 0 HG SER A 34 -7.447 5.653 -4.124 1.00 0.00 H new ATOM 154 N CYS A 35 -5.098 3.927 -1.721 1.00 0.00 N ATOM 155 CA CYS A 35 -4.335 4.582 -0.648 1.00 0.00 C ATOM 156 C CYS A 35 -5.154 5.584 0.190 1.00 0.00 C ATOM 157 O CYS A 35 -4.806 5.816 1.345 1.00 0.00 O ATOM 158 CB CYS A 35 -3.092 5.276 -1.219 1.00 0.00 C ATOM 159 SG CYS A 35 -1.682 4.177 -1.501 1.00 0.00 S ATOM 0 H CYS A 35 -4.680 4.039 -2.645 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.043 3.782 0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.359 5.753 -2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.788 6.069 -0.535 1.00 0.00 H new ATOM 164 N LYS A 36 -6.258 6.140 -0.334 1.00 0.00 N ATOM 165 CA LYS A 36 -7.188 6.993 0.435 1.00 0.00 C ATOM 166 C LYS A 36 -7.747 6.297 1.684 1.00 0.00 C ATOM 167 O LYS A 36 -7.838 6.910 2.746 1.00 0.00 O ATOM 168 CB LYS A 36 -8.319 7.480 -0.488 1.00 0.00 C ATOM 169 CG LYS A 36 -7.822 8.569 -1.455 1.00 0.00 C ATOM 170 CD LYS A 36 -8.881 8.964 -2.494 1.00 0.00 C ATOM 171 CE LYS A 36 -8.989 7.907 -3.599 1.00 0.00 C ATOM 172 NZ LYS A 36 -10.037 8.246 -4.592 1.00 0.00 N ATOM 0 H LYS A 36 -6.535 6.012 -1.307 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.624 7.850 0.803 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.715 6.639 -1.057 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.139 7.872 0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.531 9.451 -0.884 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.929 8.213 -1.969 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.848 9.084 -2.005 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.623 9.928 -2.932 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.028 7.812 -4.104 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.212 6.938 -3.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.077 7.506 -5.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.959 8.312 -4.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.811 9.158 -5.037 1.00 0.00 H new ATOM 186 N GLU A 37 -8.073 5.008 1.578 1.00 0.00 N ATOM 187 CA GLU A 37 -8.533 4.183 2.704 1.00 0.00 C ATOM 188 C GLU A 37 -7.369 3.730 3.609 1.00 0.00 C ATOM 189 O GLU A 37 -7.516 3.655 4.831 1.00 0.00 O ATOM 190 CB GLU A 37 -9.313 2.988 2.134 1.00 0.00 C ATOM 191 CG GLU A 37 -9.989 2.133 3.212 1.00 0.00 C ATOM 192 CD GLU A 37 -10.977 1.127 2.588 1.00 0.00 C ATOM 193 OE1 GLU A 37 -10.548 0.263 1.785 1.00 0.00 O ATOM 194 OE2 GLU A 37 -12.192 1.189 2.901 1.00 0.00 O ATOM 0 H GLU A 37 -8.025 4.497 0.696 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.185 4.777 3.345 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.072 3.355 1.443 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.633 2.361 1.557 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.231 1.596 3.782 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -10.518 2.779 3.913 1.00 0.00 H new ATOM 201 N ALA A 38 -6.189 3.488 3.032 1.00 0.00 N ATOM 202 CA ALA A 38 -4.973 3.161 3.779 1.00 0.00 C ATOM 203 C ALA A 38 -4.516 4.328 4.685 1.00 0.00 C ATOM 204 O ALA A 38 -4.309 4.136 5.887 1.00 0.00 O ATOM 205 CB ALA A 38 -3.902 2.736 2.764 1.00 0.00 C ATOM 0 H ALA A 38 -6.050 3.514 2.022 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.164 2.337 4.467 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.981 2.485 3.290 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.252 1.865 2.209 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.712 3.556 2.071 1.00 0.00 H new ATOM 211 N TRP A 39 -4.447 5.559 4.159 1.00 0.00 N ATOM 212 CA TRP A 39 -4.110 6.769 4.923 1.00 0.00 C ATOM 213 C TRP A 39 -5.077 7.046 6.085 1.00 0.00 C ATOM 214 O TRP A 39 -4.635 7.474 7.153 1.00 0.00 O ATOM 215 CB TRP A 39 -4.046 7.991 3.988 1.00 0.00 C ATOM 216 CG TRP A 39 -2.843 8.108 3.097 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.562 7.901 3.477 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.773 8.520 1.691 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.717 8.144 2.416 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.404 8.533 1.292 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.719 8.898 0.716 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -0.994 8.886 -0.003 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.324 9.243 -0.595 1.00 0.00 C ATOM 224 CH2 TRP A 39 -1.964 9.239 -0.954 1.00 0.00 C ATOM 0 H TRP A 39 -4.627 5.745 3.172 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.131 6.588 5.367 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.935 7.981 3.357 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.101 8.890 4.602 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.248 7.592 4.463 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.297 8.047 2.460 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.767 8.924 0.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 0.054 8.886 -0.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -4.071 9.512 -1.327 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.667 9.506 -1.957 1.00 0.00 H new ATOM 235 N ALA A 40 -6.373 6.746 5.931 1.00 0.00 N ATOM 236 CA ALA A 40 -7.363 6.851 7.013 1.00 0.00 C ATOM 237 C ALA A 40 -7.099 5.888 8.197 1.00 0.00 C ATOM 238 O ALA A 40 -7.538 6.148 9.319 1.00 0.00 O ATOM 239 CB ALA A 40 -8.763 6.633 6.422 1.00 0.00 C ATOM 0 H ALA A 40 -6.767 6.422 5.048 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.281 7.851 7.440 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.508 6.708 7.214 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.961 7.392 5.665 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.816 5.644 5.967 1.00 0.00 H new ATOM 245 N ASN A 41 -6.345 4.807 7.962 1.00 0.00 N ATOM 246 CA ASN A 41 -5.856 3.859 8.971 1.00 0.00 C ATOM 247 C ASN A 41 -4.396 4.141 9.403 1.00 0.00 C ATOM 248 O ASN A 41 -3.817 3.376 10.177 1.00 0.00 O ATOM 249 CB ASN A 41 -6.025 2.436 8.405 1.00 0.00 C ATOM 250 CG ASN A 41 -7.483 2.015 8.340 1.00 0.00 C ATOM 251 OD1 ASN A 41 -8.042 1.489 9.293 1.00 0.00 O ATOM 252 ND2 ASN A 41 -8.158 2.228 7.232 1.00 0.00 N ATOM 0 H ASN A 41 -6.045 4.558 7.019 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.444 3.972 9.882 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.590 2.390 7.407 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.472 1.731 9.026 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.139 1.955 7.172 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.701 2.666 6.432 1.00 0.00 H new ATOM 259 N GLY A 42 -3.782 5.224 8.908 1.00 0.00 N ATOM 260 CA GLY A 42 -2.400 5.625 9.203 1.00 0.00 C ATOM 261 C GLY A 42 -1.326 4.909 8.370 1.00 0.00 C ATOM 262 O GLY A 42 -0.135 5.125 8.605 1.00 0.00 O ATOM 0 H GLY A 42 -4.250 5.867 8.269 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.307 6.699 9.043 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.202 5.442 10.259 1.00 0.00 H new ATOM 266 N TYR A 43 -1.711 4.062 7.408 1.00 0.00 N ATOM 267 CA TYR A 43 -0.777 3.329 6.544 1.00 0.00 C ATOM 268 C TYR A 43 -0.097 4.307 5.570 1.00 0.00 C ATOM 269 O TYR A 43 -0.734 4.859 4.671 1.00 0.00 O ATOM 270 CB TYR A 43 -1.491 2.200 5.779 1.00 0.00 C ATOM 271 CG TYR A 43 -1.827 0.920 6.536 1.00 0.00 C ATOM 272 CD1 TYR A 43 -2.187 0.921 7.903 1.00 0.00 C ATOM 273 CD2 TYR A 43 -1.807 -0.304 5.832 1.00 0.00 C ATOM 274 CE1 TYR A 43 -2.503 -0.282 8.560 1.00 0.00 C ATOM 275 CE2 TYR A 43 -2.129 -1.508 6.487 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.477 -1.504 7.853 1.00 0.00 C ATOM 277 OH TYR A 43 -2.797 -2.673 8.471 1.00 0.00 O ATOM 0 H TYR A 43 -2.691 3.864 7.205 1.00 0.00 H new ATOM 0 HA TYR A 43 -0.016 2.865 7.171 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.421 2.605 5.379 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.868 1.929 4.926 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.220 1.853 8.447 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.543 -0.317 4.785 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.766 -0.271 9.607 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.109 -2.439 5.940 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.726 -3.412 7.831 1.00 0.00 H new ATOM 287 N SER A 44 1.200 4.531 5.773 1.00 0.00 N ATOM 288 CA SER A 44 2.040 5.451 4.997 1.00 0.00 C ATOM 289 C SER A 44 3.499 4.984 4.970 1.00 0.00 C ATOM 290 O SER A 44 3.924 4.192 5.817 1.00 0.00 O ATOM 291 CB SER A 44 1.961 6.867 5.583 1.00 0.00 C ATOM 292 OG SER A 44 2.244 6.900 6.975 1.00 0.00 O ATOM 0 H SER A 44 1.719 4.058 6.513 1.00 0.00 H new ATOM 0 HA SER A 44 1.664 5.461 3.974 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.664 7.513 5.058 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.964 7.273 5.409 1.00 0.00 H new ATOM 0 HG SER A 44 2.182 7.823 7.300 1.00 0.00 H new ATOM 298 N ASP A 45 4.273 5.480 3.996 1.00 0.00 N ATOM 299 CA ASP A 45 5.682 5.114 3.762 1.00 0.00 C ATOM 300 C ASP A 45 5.926 3.582 3.722 1.00 0.00 C ATOM 301 O ASP A 45 6.942 3.084 4.217 1.00 0.00 O ATOM 302 CB ASP A 45 6.595 5.857 4.760 1.00 0.00 C ATOM 303 CG ASP A 45 6.430 7.388 4.720 1.00 0.00 C ATOM 304 OD1 ASP A 45 6.331 7.967 3.611 1.00 0.00 O ATOM 305 OD2 ASP A 45 6.429 8.020 5.804 1.00 0.00 O ATOM 0 H ASP A 45 3.928 6.168 3.327 1.00 0.00 H new ATOM 0 HA ASP A 45 5.948 5.446 2.758 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.382 5.503 5.769 1.00 0.00 H new ATOM 0 HB3 ASP A 45 7.634 5.606 4.547 1.00 0.00 H new ATOM 310 N ILE A 46 4.972 2.826 3.155 1.00 0.00 N ATOM 311 CA ILE A 46 5.001 1.356 3.059 1.00 0.00 C ATOM 312 C ILE A 46 6.286 0.901 2.343 1.00 0.00 C ATOM 313 O ILE A 46 6.556 1.325 1.213 1.00 0.00 O ATOM 314 CB ILE A 46 3.753 0.843 2.299 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.409 1.241 2.954 1.00 0.00 C ATOM 316 CG2 ILE A 46 3.764 -0.689 2.084 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.218 1.038 2.005 1.00 0.00 C ATOM 0 H ILE A 46 4.134 3.232 2.738 1.00 0.00 H new ATOM 0 HA ILE A 46 4.991 0.937 4.065 1.00 0.00 H new ATOM 0 HB ILE A 46 3.822 1.344 1.333 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.257 0.649 3.856 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.452 2.286 3.262 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.864 -0.987 1.546 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.643 -0.969 1.503 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.793 -1.192 3.051 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.297 1.331 2.509 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.354 1.651 1.114 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.156 -0.012 1.718 1.00 0.00 H new ATOM 329 N HIS A 47 7.043 0.001 2.979 1.00 0.00 N ATOM 330 CA HIS A 47 8.240 -0.653 2.422 1.00 0.00 C ATOM 331 C HIS A 47 7.957 -2.098 1.982 1.00 0.00 C ATOM 332 O HIS A 47 6.878 -2.641 2.219 1.00 0.00 O ATOM 333 CB HIS A 47 9.369 -0.596 3.473 1.00 0.00 C ATOM 334 CG HIS A 47 9.932 0.782 3.738 1.00 0.00 C ATOM 335 ND1 HIS A 47 10.534 1.191 4.917 1.00 0.00 N ATOM 336 CD2 HIS A 47 10.037 1.813 2.842 1.00 0.00 C ATOM 337 CE1 HIS A 47 10.994 2.446 4.740 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.698 2.846 3.486 1.00 0.00 N ATOM 0 H HIS A 47 6.835 -0.305 3.929 1.00 0.00 H new ATOM 0 HA HIS A 47 8.548 -0.119 1.523 1.00 0.00 H new ATOM 0 HB2 HIS A 47 8.992 -1.003 4.411 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.181 -1.246 3.147 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.673 1.819 1.825 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.514 3.035 5.481 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.923 3.755 3.081 1.00 0.00 H new ATOM 347 N GLU A 48 8.934 -2.738 1.340 1.00 0.00 N ATOM 348 CA GLU A 48 8.878 -4.158 0.961 1.00 0.00 C ATOM 349 C GLU A 48 8.436 -5.072 2.124 1.00 0.00 C ATOM 350 O GLU A 48 8.893 -4.934 3.263 1.00 0.00 O ATOM 351 CB GLU A 48 10.223 -4.604 0.357 1.00 0.00 C ATOM 352 CG GLU A 48 11.448 -4.254 1.216 1.00 0.00 C ATOM 353 CD GLU A 48 12.739 -4.847 0.618 1.00 0.00 C ATOM 354 OE1 GLU A 48 13.440 -4.141 -0.149 1.00 0.00 O ATOM 355 OE2 GLU A 48 13.073 -6.019 0.921 1.00 0.00 O ATOM 0 H GLU A 48 9.803 -2.281 1.062 1.00 0.00 H new ATOM 0 HA GLU A 48 8.107 -4.261 0.197 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.199 -5.683 0.202 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.338 -4.143 -0.624 1.00 0.00 H new ATOM 0 HG2 GLU A 48 11.544 -3.171 1.292 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.306 -4.633 2.228 1.00 0.00 H new ATOM 362 N GLY A 49 7.512 -5.993 1.837 1.00 0.00 N ATOM 363 CA GLY A 49 6.925 -6.923 2.810 1.00 0.00 C ATOM 364 C GLY A 49 5.667 -6.407 3.530 1.00 0.00 C ATOM 365 O GLY A 49 4.884 -7.221 4.026 1.00 0.00 O ATOM 0 H GLY A 49 7.140 -6.117 0.895 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.676 -7.852 2.297 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.679 -7.165 3.559 1.00 0.00 H new ATOM 369 N GLU A 50 5.425 -5.090 3.582 1.00 0.00 N ATOM 370 CA GLU A 50 4.165 -4.527 4.097 1.00 0.00 C ATOM 371 C GLU A 50 3.012 -4.612 3.071 1.00 0.00 C ATOM 372 O GLU A 50 3.250 -4.626 1.856 1.00 0.00 O ATOM 373 CB GLU A 50 4.348 -3.060 4.523 1.00 0.00 C ATOM 374 CG GLU A 50 4.884 -2.920 5.940 1.00 0.00 C ATOM 375 CD GLU A 50 4.831 -1.452 6.403 1.00 0.00 C ATOM 376 OE1 GLU A 50 3.775 -1.007 6.907 1.00 0.00 O ATOM 377 OE2 GLU A 50 5.850 -0.735 6.269 1.00 0.00 O ATOM 0 H GLU A 50 6.093 -4.385 3.270 1.00 0.00 H new ATOM 0 HA GLU A 50 3.897 -5.133 4.962 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.031 -2.568 3.831 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.391 -2.543 4.448 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.299 -3.541 6.618 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.911 -3.282 5.982 1.00 0.00 H new ATOM 384 N PRO A 51 1.747 -4.620 3.536 1.00 0.00 N ATOM 385 CA PRO A 51 0.572 -4.649 2.668 1.00 0.00 C ATOM 386 C PRO A 51 0.452 -3.370 1.831 1.00 0.00 C ATOM 387 O PRO A 51 0.424 -2.261 2.364 1.00 0.00 O ATOM 388 CB PRO A 51 -0.622 -4.825 3.608 1.00 0.00 C ATOM 389 CG PRO A 51 -0.141 -4.207 4.917 1.00 0.00 C ATOM 390 CD PRO A 51 1.333 -4.589 4.936 1.00 0.00 C ATOM 0 HA PRO A 51 0.632 -5.459 1.941 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.510 -4.319 3.228 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.883 -5.876 3.733 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.281 -3.126 4.932 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.676 -4.609 5.777 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.919 -3.865 5.502 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.481 -5.559 5.410 1.00 0.00 H new ATOM 398 N GLY A 52 0.369 -3.535 0.510 1.00 0.00 N ATOM 399 CA GLY A 52 0.195 -2.443 -0.454 1.00 0.00 C ATOM 400 C GLY A 52 1.469 -2.046 -1.210 1.00 0.00 C ATOM 401 O GLY A 52 1.382 -1.275 -2.160 1.00 0.00 O ATOM 0 H GLY A 52 0.422 -4.453 0.068 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.565 -2.734 -1.179 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -0.186 -1.568 0.073 1.00 0.00 H new ATOM 405 N TYR A 53 2.639 -2.592 -0.858 1.00 0.00 N ATOM 406 CA TYR A 53 3.892 -2.405 -1.612 1.00 0.00 C ATOM 407 C TYR A 53 3.788 -2.847 -3.091 1.00 0.00 C ATOM 408 O TYR A 53 4.501 -2.340 -3.961 1.00 0.00 O ATOM 409 CB TYR A 53 4.987 -3.197 -0.879 1.00 0.00 C ATOM 410 CG TYR A 53 6.310 -3.298 -1.613 1.00 0.00 C ATOM 411 CD1 TYR A 53 6.591 -4.436 -2.396 1.00 0.00 C ATOM 412 CD2 TYR A 53 7.260 -2.264 -1.506 1.00 0.00 C ATOM 413 CE1 TYR A 53 7.826 -4.551 -3.063 1.00 0.00 C ATOM 414 CE2 TYR A 53 8.504 -2.389 -2.156 1.00 0.00 C ATOM 415 CZ TYR A 53 8.788 -3.526 -2.942 1.00 0.00 C ATOM 416 OH TYR A 53 9.991 -3.633 -3.568 1.00 0.00 O ATOM 0 H TYR A 53 2.747 -3.183 -0.034 1.00 0.00 H new ATOM 0 HA TYR A 53 4.127 -1.341 -1.649 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.162 -2.732 0.091 1.00 0.00 H new ATOM 0 HB3 TYR A 53 4.618 -4.205 -0.687 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.856 -5.223 -2.485 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.036 -1.379 -0.928 1.00 0.00 H new ATOM 0 HE1 TYR A 53 8.036 -5.422 -3.666 1.00 0.00 H new ATOM 0 HE2 TYR A 53 9.245 -1.610 -2.052 1.00 0.00 H new ATOM 0 HH TYR A 53 10.531 -2.837 -3.378 1.00 0.00 H new ATOM 426 N SER A 54 2.893 -3.799 -3.376 1.00 0.00 N ATOM 427 CA SER A 54 2.663 -4.372 -4.709 1.00 0.00 C ATOM 428 C SER A 54 2.066 -3.378 -5.714 1.00 0.00 C ATOM 429 O SER A 54 1.332 -2.450 -5.358 1.00 0.00 O ATOM 430 CB SER A 54 1.725 -5.580 -4.580 1.00 0.00 C ATOM 431 OG SER A 54 2.425 -6.699 -4.058 1.00 0.00 O ATOM 0 H SER A 54 2.288 -4.206 -2.662 1.00 0.00 H new ATOM 0 HA SER A 54 3.639 -4.662 -5.098 1.00 0.00 H new ATOM 0 HB2 SER A 54 0.888 -5.330 -3.928 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.306 -5.828 -5.555 1.00 0.00 H new ATOM 0 HG SER A 54 1.813 -7.460 -3.980 1.00 0.00 H new ATOM 437 N ALA A 55 2.287 -3.651 -7.005 1.00 0.00 N ATOM 438 CA ALA A 55 1.681 -2.931 -8.134 1.00 0.00 C ATOM 439 C ALA A 55 0.133 -2.875 -8.098 1.00 0.00 C ATOM 440 O ALA A 55 -0.470 -1.977 -8.691 1.00 0.00 O ATOM 441 CB ALA A 55 2.172 -3.593 -9.427 1.00 0.00 C ATOM 0 H ALA A 55 2.911 -4.401 -7.303 1.00 0.00 H new ATOM 0 HA ALA A 55 1.995 -1.889 -8.073 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.739 -3.080 -10.286 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.259 -3.531 -9.478 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.868 -4.640 -9.438 1.00 0.00 H new ATOM 447 N LYS A 56 -0.513 -3.802 -7.368 1.00 0.00 N ATOM 448 CA LYS A 56 -1.965 -3.822 -7.099 1.00 0.00 C ATOM 449 C LYS A 56 -2.484 -2.573 -6.366 1.00 0.00 C ATOM 450 O LYS A 56 -3.668 -2.254 -6.483 1.00 0.00 O ATOM 451 CB LYS A 56 -2.355 -5.087 -6.308 1.00 0.00 C ATOM 452 CG LYS A 56 -1.895 -6.398 -6.974 1.00 0.00 C ATOM 453 CD LYS A 56 -2.714 -7.596 -6.465 1.00 0.00 C ATOM 454 CE LYS A 56 -2.334 -8.917 -7.156 1.00 0.00 C ATOM 455 NZ LYS A 56 -1.046 -9.472 -6.670 1.00 0.00 N ATOM 0 H LYS A 56 -0.024 -4.585 -6.934 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.442 -3.828 -8.079 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.925 -5.027 -5.308 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.438 -5.111 -6.188 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.999 -6.316 -8.056 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.837 -6.563 -6.767 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.568 -7.699 -5.390 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.774 -7.400 -6.625 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.125 -9.649 -6.991 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.271 -8.754 -8.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.840 -10.361 -7.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.283 -8.789 -6.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.111 -9.656 -5.648 1.00 0.00 H new ATOM 469 N LEU A 57 -1.615 -1.868 -5.633 1.00 0.00 N ATOM 470 CA LEU A 57 -1.918 -0.625 -4.913 1.00 0.00 C ATOM 471 C LEU A 57 -1.190 0.570 -5.535 1.00 0.00 C ATOM 472 O LEU A 57 -1.780 1.629 -5.747 1.00 0.00 O ATOM 473 CB LEU A 57 -1.464 -0.790 -3.447 1.00 0.00 C ATOM 474 CG LEU A 57 -2.575 -0.905 -2.400 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.462 0.344 -2.390 1.00 0.00 C ATOM 476 CD2 LEU A 57 -3.382 -2.184 -2.628 1.00 0.00 C ATOM 0 H LEU A 57 -0.644 -2.158 -5.520 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.990 -0.435 -4.971 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.839 -1.680 -3.381 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.835 0.061 -3.186 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.120 -0.970 -1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.241 0.231 -1.636 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.855 1.219 -2.157 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.922 0.472 -3.370 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.170 -2.256 -1.878 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.829 -2.160 -3.622 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.724 -3.049 -2.547 1.00 0.00 H new ATOM 488 N ASP A 58 0.098 0.393 -5.827 1.00 0.00 N ATOM 489 CA ASP A 58 0.989 1.460 -6.273 1.00 0.00 C ATOM 490 C ASP A 58 1.072 1.508 -7.808 1.00 0.00 C ATOM 491 O ASP A 58 1.875 0.798 -8.416 1.00 0.00 O ATOM 492 CB ASP A 58 2.350 1.257 -5.591 1.00 0.00 C ATOM 493 CG ASP A 58 3.252 2.479 -5.753 1.00 0.00 C ATOM 494 OD1 ASP A 58 4.404 2.371 -6.215 1.00 0.00 O ATOM 495 OD2 ASP A 58 2.866 3.610 -5.377 1.00 0.00 O ATOM 0 H ASP A 58 0.559 -0.514 -5.758 1.00 0.00 H new ATOM 0 HA ASP A 58 0.602 2.436 -5.981 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.199 1.054 -4.531 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.843 0.382 -6.016 1.00 0.00 H new ATOM 500 N ARG A 59 0.230 2.342 -8.443 1.00 0.00 N ATOM 501 CA ARG A 59 0.134 2.523 -9.913 1.00 0.00 C ATOM 502 C ARG A 59 1.474 2.743 -10.625 1.00 0.00 C ATOM 503 O ARG A 59 1.644 2.343 -11.775 1.00 0.00 O ATOM 504 CB ARG A 59 -0.879 3.648 -10.238 1.00 0.00 C ATOM 505 CG ARG A 59 -0.486 5.067 -9.765 1.00 0.00 C ATOM 506 CD ARG A 59 0.362 5.876 -10.765 1.00 0.00 C ATOM 507 NE ARG A 59 -0.458 6.543 -11.795 1.00 0.00 N ATOM 508 CZ ARG A 59 -0.030 7.070 -12.931 1.00 0.00 C ATOM 509 NH1 ARG A 59 1.208 6.961 -13.329 1.00 0.00 N ATOM 510 NH2 ARG A 59 -0.847 7.733 -13.698 1.00 0.00 N ATOM 0 H ARG A 59 -0.428 2.932 -7.934 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.226 1.575 -10.313 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.030 3.674 -11.317 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.838 3.388 -9.789 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.396 5.626 -9.548 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.066 4.982 -8.829 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.939 6.626 -10.223 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.078 5.212 -11.250 1.00 0.00 H new ATOM 0 HE ARG A 59 -1.460 6.604 -11.612 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.885 6.455 -12.758 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.499 7.382 -14.212 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -1.823 7.849 -13.424 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.511 8.137 -14.572 1.00 0.00 H new ATOM 524 N ASP A 60 2.419 3.383 -9.935 1.00 0.00 N ATOM 525 CA ASP A 60 3.770 3.707 -10.417 1.00 0.00 C ATOM 526 C ASP A 60 4.834 2.635 -10.082 1.00 0.00 C ATOM 527 O ASP A 60 5.954 2.706 -10.593 1.00 0.00 O ATOM 528 CB ASP A 60 4.164 5.098 -9.880 1.00 0.00 C ATOM 529 CG ASP A 60 4.062 5.232 -8.350 1.00 0.00 C ATOM 530 OD1 ASP A 60 3.018 5.647 -7.807 1.00 0.00 O ATOM 531 OD2 ASP A 60 5.023 4.926 -7.616 1.00 0.00 O ATOM 0 H ASP A 60 2.260 3.706 -8.981 1.00 0.00 H new ATOM 0 HA ASP A 60 3.740 3.721 -11.507 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.187 5.318 -10.186 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.524 5.849 -10.343 1.00 0.00 H new ATOM 536 N HIS A 61 4.478 1.635 -9.260 1.00 0.00 N ATOM 537 CA HIS A 61 5.315 0.560 -8.691 1.00 0.00 C ATOM 538 C HIS A 61 6.788 0.947 -8.432 1.00 0.00 C ATOM 539 O HIS A 61 7.716 0.229 -8.810 1.00 0.00 O ATOM 540 CB HIS A 61 5.117 -0.741 -9.496 1.00 0.00 C ATOM 541 CG HIS A 61 5.575 -2.002 -8.788 1.00 0.00 C ATOM 542 ND1 HIS A 61 6.111 -3.122 -9.403 1.00 0.00 N ATOM 543 CD2 HIS A 61 5.503 -2.269 -7.444 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.370 -4.044 -8.453 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.014 -3.540 -7.252 1.00 0.00 N ATOM 0 H HIS A 61 3.511 1.548 -8.947 1.00 0.00 H new ATOM 0 HA HIS A 61 4.961 0.375 -7.677 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.060 -0.842 -9.742 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.657 -0.654 -10.439 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.119 -1.610 -6.679 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.792 -5.023 -8.625 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.106 -4.016 -6.355 1.00 0.00 H new ATOM 554 N ASP A 62 7.011 2.094 -7.784 1.00 0.00 N ATOM 555 CA ASP A 62 8.348 2.641 -7.473 1.00 0.00 C ATOM 556 C ASP A 62 8.984 2.063 -6.188 1.00 0.00 C ATOM 557 O ASP A 62 10.017 2.553 -5.723 1.00 0.00 O ATOM 558 CB ASP A 62 8.307 4.182 -7.440 1.00 0.00 C ATOM 559 CG ASP A 62 7.569 4.790 -6.237 1.00 0.00 C ATOM 560 OD1 ASP A 62 7.549 6.028 -6.077 1.00 0.00 O ATOM 561 OD2 ASP A 62 6.863 4.080 -5.481 1.00 0.00 O ATOM 0 H ASP A 62 6.252 2.688 -7.450 1.00 0.00 H new ATOM 0 HA ASP A 62 9.003 2.319 -8.282 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.330 4.557 -7.446 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.832 4.537 -8.355 1.00 0.00 H new ATOM 566 N GLY A 63 8.366 1.038 -5.592 1.00 0.00 N ATOM 567 CA GLY A 63 8.808 0.412 -4.342 1.00 0.00 C ATOM 568 C GLY A 63 8.390 1.174 -3.076 1.00 0.00 C ATOM 569 O GLY A 63 8.888 0.875 -1.990 1.00 0.00 O ATOM 0 H GLY A 63 7.523 0.610 -5.975 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.406 -0.600 -4.293 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.894 0.323 -4.357 1.00 0.00 H new ATOM 573 N VAL A 64 7.478 2.146 -3.195 1.00 0.00 N ATOM 574 CA VAL A 64 6.883 2.871 -2.062 1.00 0.00 C ATOM 575 C VAL A 64 5.401 3.066 -2.319 1.00 0.00 C ATOM 576 O VAL A 64 5.022 3.559 -3.383 1.00 0.00 O ATOM 577 CB VAL A 64 7.522 4.259 -1.834 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.148 4.774 -0.437 1.00 0.00 C ATOM 579 CG2 VAL A 64 9.049 4.250 -1.938 1.00 0.00 C ATOM 0 H VAL A 64 7.125 2.458 -4.099 1.00 0.00 H new ATOM 0 HA VAL A 64 7.062 2.270 -1.170 1.00 0.00 H new ATOM 0 HB VAL A 64 7.135 4.905 -2.622 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.599 5.753 -0.277 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.064 4.857 -0.358 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.515 4.078 0.318 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.431 5.256 -1.767 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.461 3.574 -1.189 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.344 3.914 -2.932 1.00 0.00 H new ATOM 589 N ALA A 65 4.568 2.721 -1.341 1.00 0.00 N ATOM 590 CA ALA A 65 3.123 2.868 -1.442 1.00 0.00 C ATOM 591 C ALA A 65 2.572 3.798 -0.347 1.00 0.00 C ATOM 592 O ALA A 65 3.067 3.837 0.783 1.00 0.00 O ATOM 593 CB ALA A 65 2.506 1.465 -1.457 1.00 0.00 C ATOM 0 H ALA A 65 4.880 2.330 -0.452 1.00 0.00 H new ATOM 0 HA ALA A 65 2.844 3.364 -2.371 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.422 1.545 -1.532 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.889 0.908 -2.312 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.768 0.942 -0.537 1.00 0.00 H new ATOM 599 N CYS A 66 1.545 4.565 -0.721 1.00 0.00 N ATOM 600 CA CYS A 66 0.903 5.608 0.083 1.00 0.00 C ATOM 601 C CYS A 66 1.916 6.609 0.702 1.00 0.00 C ATOM 602 O CYS A 66 1.789 7.034 1.849 1.00 0.00 O ATOM 603 CB CYS A 66 -0.102 4.960 1.056 1.00 0.00 C ATOM 604 SG CYS A 66 -1.112 3.597 0.379 1.00 0.00 S ATOM 0 H CYS A 66 1.116 4.470 -1.642 1.00 0.00 H new ATOM 0 HA CYS A 66 0.315 6.261 -0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.449 4.583 1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.774 5.736 1.422 1.00 0.00 H new ATOM 609 N GLU A 67 2.968 6.959 -0.048 1.00 0.00 N ATOM 610 CA GLU A 67 3.988 7.965 0.304 1.00 0.00 C ATOM 611 C GLU A 67 3.432 9.373 0.650 1.00 0.00 C ATOM 612 O GLU A 67 2.426 9.806 0.080 1.00 0.00 O ATOM 613 CB GLU A 67 5.031 8.051 -0.836 1.00 0.00 C ATOM 614 CG GLU A 67 4.502 8.325 -2.264 1.00 0.00 C ATOM 615 CD GLU A 67 4.363 7.063 -3.148 1.00 0.00 C ATOM 616 OE1 GLU A 67 3.655 6.092 -2.802 1.00 0.00 O ATOM 617 OE2 GLU A 67 4.942 6.969 -4.252 1.00 0.00 O ATOM 0 H GLU A 67 3.143 6.532 -0.958 1.00 0.00 H new ATOM 0 HA GLU A 67 4.450 7.620 1.229 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.742 8.837 -0.583 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.586 7.113 -0.856 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.529 8.811 -2.191 1.00 0.00 H new ATOM 0 HG3 GLU A 67 5.173 9.028 -2.758 1.00 0.00 H new ATOM 624 N LEU A 68 4.115 10.117 1.536 1.00 0.00 N ATOM 625 CA LEU A 68 3.812 11.532 1.861 1.00 0.00 C ATOM 626 C LEU A 68 4.966 12.493 1.525 1.00 0.00 C ATOM 627 O LEU A 68 4.720 13.579 0.994 1.00 0.00 O ATOM 628 CB LEU A 68 3.436 11.715 3.349 1.00 0.00 C ATOM 629 CG LEU A 68 1.968 11.399 3.698 1.00 0.00 C ATOM 630 CD1 LEU A 68 1.770 9.926 4.034 1.00 0.00 C ATOM 631 CD2 LEU A 68 1.520 12.193 4.928 1.00 0.00 C ATOM 0 H LEU A 68 4.910 9.750 2.060 1.00 0.00 H new ATOM 0 HA LEU A 68 2.959 11.785 1.231 1.00 0.00 H new ATOM 0 HB2 LEU A 68 4.082 11.076 3.952 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.648 12.745 3.637 1.00 0.00 H new ATOM 0 HG LEU A 68 1.384 11.667 2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 68 0.722 9.745 4.274 1.00 0.00 H new ATOM 0 HD12 LEU A 68 2.057 9.316 3.178 1.00 0.00 H new ATOM 0 HD13 LEU A 68 2.389 9.662 4.891 1.00 0.00 H new ATOM 0 HD21 LEU A 68 0.481 11.955 5.156 1.00 0.00 H new ATOM 0 HD22 LEU A 68 2.148 11.930 5.779 1.00 0.00 H new ATOM 0 HD23 LEU A 68 1.611 13.260 4.725 1.00 0.00 H new ATOM 643 N LYS A 69 6.217 12.115 1.821 1.00 0.00 N ATOM 644 CA LYS A 69 7.426 12.885 1.474 1.00 0.00 C ATOM 645 C LYS A 69 7.555 13.083 -0.050 1.00 0.00 C ATOM 646 O LYS A 69 7.675 12.112 -0.803 1.00 0.00 O ATOM 647 CB LYS A 69 8.667 12.236 2.128 1.00 0.00 C ATOM 648 CG LYS A 69 8.948 10.772 1.722 1.00 0.00 C ATOM 649 CD LYS A 69 10.218 10.613 0.869 1.00 0.00 C ATOM 650 CE LYS A 69 11.510 10.662 1.699 1.00 0.00 C ATOM 651 NZ LYS A 69 11.759 9.385 2.422 1.00 0.00 N ATOM 0 H LYS A 69 6.424 11.249 2.318 1.00 0.00 H new ATOM 0 HA LYS A 69 7.343 13.892 1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 69 9.542 12.837 1.880 1.00 0.00 H new ATOM 0 HB3 LYS A 69 8.548 12.277 3.211 1.00 0.00 H new ATOM 0 HG2 LYS A 69 9.044 10.164 2.622 1.00 0.00 H new ATOM 0 HG3 LYS A 69 8.094 10.386 1.166 1.00 0.00 H new ATOM 0 HD2 LYS A 69 10.173 9.665 0.334 1.00 0.00 H new ATOM 0 HD3 LYS A 69 10.245 11.402 0.118 1.00 0.00 H new ATOM 0 HE2 LYS A 69 12.354 10.878 1.043 1.00 0.00 H new ATOM 0 HE3 LYS A 69 11.448 11.479 2.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 12.640 9.462 2.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 10.967 9.191 3.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 11.844 8.608 1.736 1.00 0.00 H new ATOM 665 N ASN A 70 7.459 14.339 -0.507 1.00 0.00 N ATOM 666 CA ASN A 70 7.546 14.725 -1.929 1.00 0.00 C ATOM 667 C ASN A 70 8.930 14.438 -2.558 1.00 0.00 C ATOM 668 O ASN A 70 8.973 14.135 -3.773 1.00 0.00 O ATOM 669 CB ASN A 70 7.087 16.192 -2.116 1.00 0.00 C ATOM 670 CG ASN A 70 8.104 17.248 -1.697 1.00 0.00 C ATOM 671 OD1 ASN A 70 8.987 17.635 -2.452 1.00 0.00 O ATOM 672 ND2 ASN A 70 7.992 17.783 -0.500 1.00 0.00 N ATOM 673 OXT ASN A 70 9.957 14.513 -1.842 1.00 0.00 O ATOM 0 H ASN A 70 7.315 15.136 0.113 1.00 0.00 H new ATOM 0 HA ASN A 70 6.859 14.087 -2.485 1.00 0.00 H new ATOM 0 HB2 ASN A 70 6.837 16.347 -3.166 1.00 0.00 H new ATOM 0 HB3 ASN A 70 6.171 16.345 -1.545 1.00 0.00 H new ATOM 0 HD21 ASN A 70 8.638 18.515 -0.206 1.00 0.00 H new ATOM 0 HD22 ASN A 70 7.259 17.465 0.134 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.732 4.965 -5.315 1.00 0.00 CA