USER MOD reduce.3.24.130724 H: found=0, std=0, add=614, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 617 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 94 THR OG1 : rot 160:sc= -3.29! USER MOD Set 1.2: A 98 LYS NZ :NH3+ 172:sc= 2.04 (180deg=1.93) USER MOD Set 2.1: A 45 THR OG1 : rot -24:sc= 0.779 USER MOD Set 2.2: A 47 SER OG : rot -71:sc= -0.609 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 1.17 K(o=1.2,f=-0.57) USER MOD Single : A 30 LYS NZ :NH3+ 158:sc= 1.19 (180deg=0.992) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 34 LYS NZ :NH3+ 168:sc= 0.384 (180deg=0.292) USER MOD Single : A 42 THR OG1 : rot 11:sc= 1.16 USER MOD Single : A 43 ASN : amide:sc= -0.0992 K(o=-0.099,f=-2.1!) USER MOD Single : A 44 LYS NZ :NH3+ -167:sc= -0.0439 (180deg=-0.239) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 145:sc= -0.398 (180deg=-2.88!) USER MOD Single : A 65 LYS NZ :NH3+ -172:sc= 1.28 (180deg=1.14) USER MOD Single : A 66 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00368) USER MOD Single : A 73 MET CE :methyl 136:sc= -0.867 (180deg=-3.75!) USER MOD Single : A 74 ASN :FLIP amide:sc= -0.171 F(o=-1.7!,f=-0.17) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 ASN : amide:sc= 1.17 K(o=1.2,f=-0.0072) USER MOD Single : A 83 TYR OH : rot 180:sc= 0 USER MOD Single : A 93 MET CE :methyl 137:sc= -1.64 (180deg=-2.52!) USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 ASN :FLIP amide:sc= -0.21 F(o=-1.2,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 25 16.000 -2.481 6.041 1.00 2.19 N ATOM 2 CA LEU A 25 15.518 -1.873 4.782 1.00 2.00 C ATOM 3 C LEU A 25 16.070 -0.468 4.631 1.00 2.03 C ATOM 4 O LEU A 25 15.561 0.485 5.224 1.00 2.16 O ATOM 5 CB LEU A 25 13.986 -1.830 4.733 1.00 1.86 C ATOM 6 CG LEU A 25 13.286 -3.185 4.576 1.00 1.84 C ATOM 7 CD1 LEU A 25 13.255 -3.952 5.892 1.00 2.04 C ATOM 8 CD2 LEU A 25 11.878 -2.990 4.044 1.00 2.35 C ATOM 0 HA LEU A 25 15.872 -2.494 3.959 1.00 2.00 H new ATOM 0 HB2 LEU A 25 13.625 -1.359 5.648 1.00 1.86 H new ATOM 0 HB3 LEU A 25 13.685 -1.189 3.904 1.00 1.86 H new ATOM 0 HG LEU A 25 13.857 -3.776 3.860 1.00 1.84 H new ATOM 0 HD11 LEU A 25 12.752 -4.908 5.744 1.00 2.04 H new ATOM 0 HD12 LEU A 25 14.275 -4.128 6.235 1.00 2.04 H new ATOM 0 HD13 LEU A 25 12.716 -3.370 6.640 1.00 2.04 H new ATOM 0 HD21 LEU A 25 11.392 -3.960 3.937 1.00 2.35 H new ATOM 0 HD22 LEU A 25 11.308 -2.373 4.739 1.00 2.35 H new ATOM 0 HD23 LEU A 25 11.921 -2.497 3.073 1.00 2.35 H new ATOM 22 N SER A 26 17.122 -0.351 3.841 1.00 2.05 N ATOM 23 CA SER A 26 17.766 0.929 3.601 1.00 2.13 C ATOM 24 C SER A 26 17.045 1.677 2.473 1.00 1.83 C ATOM 25 O SER A 26 16.063 1.172 1.919 1.00 1.63 O ATOM 26 CB SER A 26 19.236 0.690 3.250 1.00 2.37 C ATOM 27 OG SER A 26 19.853 -0.157 4.208 1.00 2.73 O ATOM 0 H SER A 26 17.552 -1.135 3.350 1.00 2.05 H new ATOM 0 HA SER A 26 17.713 1.546 4.498 1.00 2.13 H new ATOM 0 HB2 SER A 26 19.309 0.240 2.260 1.00 2.37 H new ATOM 0 HB3 SER A 26 19.764 1.643 3.207 1.00 2.37 H new ATOM 0 HG SER A 26 20.792 -0.298 3.964 1.00 2.73 H new ATOM 33 N GLU A 27 17.529 2.871 2.131 1.00 1.84 N ATOM 34 CA GLU A 27 16.894 3.687 1.099 1.00 1.64 C ATOM 35 C GLU A 27 16.900 2.987 -0.261 1.00 1.38 C ATOM 36 O GLU A 27 16.111 3.333 -1.134 1.00 1.18 O ATOM 37 CB GLU A 27 17.554 5.063 0.994 1.00 1.82 C ATOM 38 CG GLU A 27 17.408 5.911 2.252 1.00 2.09 C ATOM 39 CD GLU A 27 15.973 6.005 2.740 1.00 2.19 C ATOM 40 OE1 GLU A 27 15.160 6.723 2.112 1.00 2.50 O ATOM 41 OE2 GLU A 27 15.648 5.353 3.755 1.00 2.66 O ATOM 0 H GLU A 27 18.356 3.293 2.553 1.00 1.84 H new ATOM 0 HA GLU A 27 15.855 3.826 1.399 1.00 1.64 H new ATOM 0 HB2 GLU A 27 18.614 4.932 0.776 1.00 1.82 H new ATOM 0 HB3 GLU A 27 17.120 5.601 0.152 1.00 1.82 H new ATOM 0 HG2 GLU A 27 18.028 5.488 3.043 1.00 2.09 H new ATOM 0 HG3 GLU A 27 17.785 6.914 2.053 1.00 2.09 H new ATOM 48 N GLU A 28 17.790 2.014 -0.438 1.00 1.45 N ATOM 49 CA GLU A 28 17.777 1.155 -1.621 1.00 1.33 C ATOM 50 C GLU A 28 16.387 0.552 -1.845 1.00 1.15 C ATOM 51 O GLU A 28 15.854 0.571 -2.955 1.00 1.01 O ATOM 52 CB GLU A 28 18.808 0.029 -1.465 1.00 1.59 C ATOM 53 CG GLU A 28 18.772 -0.633 -0.093 1.00 1.83 C ATOM 54 CD GLU A 28 19.471 -1.978 -0.054 1.00 2.29 C ATOM 55 OE1 GLU A 28 20.650 -2.047 -0.462 1.00 2.57 O ATOM 56 OE2 GLU A 28 18.852 -2.969 0.382 1.00 2.53 O ATOM 0 H GLU A 28 18.534 1.799 0.226 1.00 1.45 H new ATOM 0 HA GLU A 28 18.034 1.766 -2.486 1.00 1.33 H new ATOM 0 HB2 GLU A 28 18.630 -0.726 -2.230 1.00 1.59 H new ATOM 0 HB3 GLU A 28 19.806 0.432 -1.641 1.00 1.59 H new ATOM 0 HG2 GLU A 28 19.238 0.031 0.635 1.00 1.83 H new ATOM 0 HG3 GLU A 28 17.734 -0.763 0.212 1.00 1.83 H new ATOM 63 N GLN A 29 15.800 0.040 -0.773 1.00 1.23 N ATOM 64 CA GLN A 29 14.483 -0.573 -0.834 1.00 1.11 C ATOM 65 C GLN A 29 13.421 0.503 -0.996 1.00 0.88 C ATOM 66 O GLN A 29 12.357 0.273 -1.569 1.00 0.73 O ATOM 67 CB GLN A 29 14.224 -1.393 0.430 1.00 1.29 C ATOM 68 CG GLN A 29 15.282 -2.456 0.682 1.00 1.88 C ATOM 69 CD GLN A 29 15.354 -3.483 -0.433 1.00 2.64 C ATOM 70 OE1 GLN A 29 14.350 -3.801 -1.067 1.00 3.15 O ATOM 71 NE2 GLN A 29 16.549 -3.991 -0.695 1.00 3.30 N ATOM 0 H GLN A 29 16.220 0.038 0.156 1.00 1.23 H new ATOM 0 HA GLN A 29 14.440 -1.242 -1.694 1.00 1.11 H new ATOM 0 HB2 GLN A 29 14.181 -0.722 1.288 1.00 1.29 H new ATOM 0 HB3 GLN A 29 13.248 -1.872 0.351 1.00 1.29 H new ATOM 0 HG2 GLN A 29 16.255 -1.976 0.793 1.00 1.88 H new ATOM 0 HG3 GLN A 29 15.067 -2.962 1.623 1.00 1.88 H new ATOM 0 HE21 GLN A 29 17.358 -3.701 -0.146 1.00 3.30 H new ATOM 0 HE22 GLN A 29 16.660 -4.672 -1.446 1.00 3.30 H new ATOM 80 N LYS A 30 13.733 1.686 -0.495 1.00 0.95 N ATOM 81 CA LYS A 30 12.858 2.838 -0.637 1.00 0.92 C ATOM 82 C LYS A 30 12.803 3.258 -2.084 1.00 0.75 C ATOM 83 O LYS A 30 11.762 3.606 -2.600 1.00 0.72 O ATOM 84 CB LYS A 30 13.387 3.997 0.183 1.00 1.20 C ATOM 85 CG LYS A 30 13.744 3.603 1.592 1.00 1.50 C ATOM 86 CD LYS A 30 12.537 3.518 2.499 1.00 1.83 C ATOM 87 CE LYS A 30 12.204 4.867 3.098 1.00 1.97 C ATOM 88 NZ LYS A 30 13.076 5.193 4.259 1.00 2.57 N ATOM 0 H LYS A 30 14.594 1.875 0.018 1.00 0.95 H new ATOM 0 HA LYS A 30 11.862 2.565 -0.288 1.00 0.92 H new ATOM 0 HB2 LYS A 30 14.268 4.410 -0.308 1.00 1.20 H new ATOM 0 HB3 LYS A 30 12.637 4.788 0.211 1.00 1.20 H new ATOM 0 HG2 LYS A 30 14.251 2.638 1.577 1.00 1.50 H new ATOM 0 HG3 LYS A 30 14.449 4.327 2.000 1.00 1.50 H new ATOM 0 HD2 LYS A 30 11.681 3.147 1.935 1.00 1.83 H new ATOM 0 HD3 LYS A 30 12.729 2.801 3.297 1.00 1.83 H new ATOM 0 HE2 LYS A 30 12.312 5.639 2.336 1.00 1.97 H new ATOM 0 HE3 LYS A 30 11.161 4.875 3.415 1.00 1.97 H new ATOM 0 HZ1 LYS A 30 13.089 6.223 4.405 1.00 2.57 H new ATOM 0 HZ2 LYS A 30 12.707 4.727 5.112 1.00 2.57 H new ATOM 0 HZ3 LYS A 30 14.042 4.857 4.072 1.00 2.57 H new ATOM 102 N GLN A 31 13.939 3.236 -2.733 1.00 0.77 N ATOM 103 CA GLN A 31 14.004 3.593 -4.133 1.00 0.75 C ATOM 104 C GLN A 31 12.971 2.788 -4.929 1.00 0.64 C ATOM 105 O GLN A 31 12.370 3.289 -5.876 1.00 0.75 O ATOM 106 CB GLN A 31 15.415 3.373 -4.673 1.00 0.87 C ATOM 107 CG GLN A 31 16.453 4.249 -3.996 1.00 1.12 C ATOM 108 CD GLN A 31 17.863 3.981 -4.484 1.00 1.93 C ATOM 109 OE1 GLN A 31 18.194 2.865 -4.890 1.00 2.61 O ATOM 110 NE2 GLN A 31 18.701 5.004 -4.453 1.00 2.55 N ATOM 0 H GLN A 31 14.833 2.975 -2.317 1.00 0.77 H new ATOM 0 HA GLN A 31 13.767 4.651 -4.243 1.00 0.75 H new ATOM 0 HB2 GLN A 31 15.689 2.326 -4.541 1.00 0.87 H new ATOM 0 HB3 GLN A 31 15.423 3.572 -5.745 1.00 0.87 H new ATOM 0 HG2 GLN A 31 16.207 5.296 -4.171 1.00 1.12 H new ATOM 0 HG3 GLN A 31 16.410 4.087 -2.919 1.00 1.12 H new ATOM 0 HE21 GLN A 31 18.386 5.911 -4.109 1.00 2.55 H new ATOM 0 HE22 GLN A 31 19.662 4.886 -4.773 1.00 2.55 H new ATOM 119 N GLU A 32 12.749 1.550 -4.503 1.00 0.58 N ATOM 120 CA GLU A 32 11.708 0.704 -5.080 1.00 0.62 C ATOM 121 C GLU A 32 10.325 1.050 -4.524 1.00 0.56 C ATOM 122 O GLU A 32 9.438 1.483 -5.262 1.00 0.62 O ATOM 123 CB GLU A 32 12.022 -0.764 -4.808 1.00 0.77 C ATOM 124 CG GLU A 32 13.101 -1.326 -5.711 1.00 1.09 C ATOM 125 CD GLU A 32 12.630 -1.439 -7.140 1.00 1.90 C ATOM 126 OE1 GLU A 32 12.665 -0.426 -7.871 1.00 2.77 O ATOM 127 OE2 GLU A 32 12.195 -2.537 -7.537 1.00 2.03 O ATOM 0 H GLU A 32 13.280 1.106 -3.754 1.00 0.58 H new ATOM 0 HA GLU A 32 11.691 0.884 -6.155 1.00 0.62 H new ATOM 0 HB2 GLU A 32 12.334 -0.875 -3.769 1.00 0.77 H new ATOM 0 HB3 GLU A 32 11.112 -1.351 -4.932 1.00 0.77 H new ATOM 0 HG2 GLU A 32 13.982 -0.685 -5.668 1.00 1.09 H new ATOM 0 HG3 GLU A 32 13.403 -2.309 -5.349 1.00 1.09 H new ATOM 134 N ILE A 33 10.155 0.861 -3.219 1.00 0.51 N ATOM 135 CA ILE A 33 8.855 1.012 -2.563 1.00 0.51 C ATOM 136 C ILE A 33 8.399 2.472 -2.507 1.00 0.50 C ATOM 137 O ILE A 33 7.248 2.790 -2.795 1.00 0.54 O ATOM 138 CB ILE A 33 8.908 0.428 -1.129 1.00 0.53 C ATOM 139 CG1 ILE A 33 9.159 -1.081 -1.189 1.00 0.59 C ATOM 140 CG2 ILE A 33 7.630 0.732 -0.358 1.00 0.55 C ATOM 141 CD1 ILE A 33 9.131 -1.755 0.162 1.00 0.68 C ATOM 0 H ILE A 33 10.911 0.600 -2.586 1.00 0.51 H new ATOM 0 HA ILE A 33 8.129 0.461 -3.161 1.00 0.51 H new ATOM 0 HB ILE A 33 9.732 0.903 -0.596 1.00 0.53 H new ATOM 0 HG12 ILE A 33 8.407 -1.540 -1.830 1.00 0.59 H new ATOM 0 HG13 ILE A 33 10.128 -1.261 -1.655 1.00 0.59 H new ATOM 0 HG21 ILE A 33 7.700 0.308 0.644 1.00 0.55 H new ATOM 0 HG22 ILE A 33 7.496 1.811 -0.287 1.00 0.55 H new ATOM 0 HG23 ILE A 33 6.778 0.294 -0.878 1.00 0.55 H new ATOM 0 HD11 ILE A 33 9.317 -2.822 0.040 1.00 0.68 H new ATOM 0 HD12 ILE A 33 9.902 -1.323 0.800 1.00 0.68 H new ATOM 0 HD13 ILE A 33 8.154 -1.607 0.622 1.00 0.68 H new ATOM 153 N LYS A 34 9.317 3.352 -2.166 1.00 0.53 N ATOM 154 CA LYS A 34 9.015 4.759 -1.964 1.00 0.60 C ATOM 155 C LYS A 34 8.830 5.501 -3.283 1.00 0.54 C ATOM 156 O LYS A 34 7.977 6.384 -3.371 1.00 0.59 O ATOM 157 CB LYS A 34 10.111 5.415 -1.123 1.00 0.76 C ATOM 158 CG LYS A 34 10.158 6.924 -1.235 1.00 1.13 C ATOM 159 CD LYS A 34 10.581 7.568 0.060 1.00 1.13 C ATOM 160 CE LYS A 34 12.046 7.285 0.365 1.00 1.48 C ATOM 161 NZ LYS A 34 12.532 8.031 1.555 1.00 1.85 N ATOM 0 H LYS A 34 10.298 3.114 -2.020 1.00 0.53 H new ATOM 0 HA LYS A 34 8.068 4.821 -1.428 1.00 0.60 H new ATOM 0 HB2 LYS A 34 9.963 5.144 -0.078 1.00 0.76 H new ATOM 0 HB3 LYS A 34 11.077 5.009 -1.424 1.00 0.76 H new ATOM 0 HG2 LYS A 34 10.852 7.208 -2.026 1.00 1.13 H new ATOM 0 HG3 LYS A 34 9.176 7.298 -1.523 1.00 1.13 H new ATOM 0 HD2 LYS A 34 10.420 8.645 0.003 1.00 1.13 H new ATOM 0 HD3 LYS A 34 9.959 7.196 0.874 1.00 1.13 H new ATOM 0 HE2 LYS A 34 12.180 6.216 0.530 1.00 1.48 H new ATOM 0 HE3 LYS A 34 12.653 7.552 -0.500 1.00 1.48 H new ATOM 0 HZ1 LYS A 34 13.459 7.658 1.844 1.00 1.85 H new ATOM 0 HZ2 LYS A 34 12.623 9.040 1.319 1.00 1.85 H new ATOM 0 HZ3 LYS A 34 11.855 7.918 2.336 1.00 1.85 H new ATOM 175 N GLU A 35 9.600 5.156 -4.316 1.00 0.52 N ATOM 176 CA GLU A 35 9.397 5.798 -5.609 1.00 0.58 C ATOM 177 C GLU A 35 8.019 5.426 -6.134 1.00 0.53 C ATOM 178 O GLU A 35 7.388 6.183 -6.873 1.00 0.58 O ATOM 179 CB GLU A 35 10.478 5.399 -6.612 1.00 0.72 C ATOM 180 CG GLU A 35 10.492 6.272 -7.854 1.00 1.17 C ATOM 181 CD GLU A 35 11.603 5.909 -8.815 1.00 1.51 C ATOM 182 OE1 GLU A 35 12.761 6.298 -8.571 1.00 1.97 O ATOM 183 OE2 GLU A 35 11.326 5.220 -9.821 1.00 2.02 O ATOM 0 H GLU A 35 10.345 4.460 -4.285 1.00 0.52 H new ATOM 0 HA GLU A 35 9.465 6.878 -5.478 1.00 0.58 H new ATOM 0 HB2 GLU A 35 11.453 5.453 -6.127 1.00 0.72 H new ATOM 0 HB3 GLU A 35 10.326 4.361 -6.907 1.00 0.72 H new ATOM 0 HG2 GLU A 35 9.533 6.184 -8.365 1.00 1.17 H new ATOM 0 HG3 GLU A 35 10.601 7.315 -7.558 1.00 1.17 H new ATOM 190 N ALA A 36 7.550 4.257 -5.719 1.00 0.47 N ATOM 191 CA ALA A 36 6.209 3.818 -6.038 1.00 0.45 C ATOM 192 C ALA A 36 5.188 4.513 -5.143 1.00 0.39 C ATOM 193 O ALA A 36 4.046 4.708 -5.542 1.00 0.40 O ATOM 194 CB ALA A 36 6.096 2.309 -5.901 1.00 0.52 C ATOM 0 H ALA A 36 8.087 3.596 -5.157 1.00 0.47 H new ATOM 0 HA ALA A 36 5.998 4.088 -7.073 1.00 0.45 H new ATOM 0 HB1 ALA A 36 5.081 1.997 -6.145 1.00 0.52 H new ATOM 0 HB2 ALA A 36 6.797 1.828 -6.583 1.00 0.52 H new ATOM 0 HB3 ALA A 36 6.329 2.018 -4.877 1.00 0.52 H new ATOM 200 N PHE A 37 5.605 4.901 -3.938 1.00 0.38 N ATOM 201 CA PHE A 37 4.720 5.574 -3.007 1.00 0.36 C ATOM 202 C PHE A 37 4.274 6.917 -3.573 1.00 0.37 C ATOM 203 O PHE A 37 3.080 7.204 -3.661 1.00 0.42 O ATOM 204 CB PHE A 37 5.424 5.779 -1.670 1.00 0.37 C ATOM 205 CG PHE A 37 4.502 6.251 -0.597 1.00 0.39 C ATOM 206 CD1 PHE A 37 3.406 5.491 -0.235 1.00 0.44 C ATOM 207 CD2 PHE A 37 4.729 7.452 0.048 1.00 0.52 C ATOM 208 CE1 PHE A 37 2.550 5.920 0.754 1.00 0.52 C ATOM 209 CE2 PHE A 37 3.878 7.888 1.037 1.00 0.61 C ATOM 210 CZ PHE A 37 2.783 7.120 1.393 1.00 0.58 C ATOM 0 H PHE A 37 6.553 4.757 -3.590 1.00 0.38 H new ATOM 0 HA PHE A 37 3.839 4.951 -2.853 1.00 0.36 H new ATOM 0 HB2 PHE A 37 5.885 4.841 -1.360 1.00 0.37 H new ATOM 0 HB3 PHE A 37 6.229 6.503 -1.796 1.00 0.37 H new ATOM 0 HD1 PHE A 37 3.219 4.551 -0.733 1.00 0.44 H new ATOM 0 HD2 PHE A 37 5.583 8.054 -0.227 1.00 0.52 H new ATOM 0 HE1 PHE A 37 1.697 5.318 1.029 1.00 0.52 H new ATOM 0 HE2 PHE A 37 4.064 8.828 1.535 1.00 0.61 H new ATOM 0 HZ PHE A 37 2.113 7.459 2.169 1.00 0.58 H new ATOM 220 N ASP A 38 5.246 7.722 -3.978 1.00 0.39 N ATOM 221 CA ASP A 38 4.968 9.032 -4.564 1.00 0.46 C ATOM 222 C ASP A 38 4.312 8.885 -5.932 1.00 0.44 C ATOM 223 O ASP A 38 3.740 9.831 -6.474 1.00 0.53 O ATOM 224 CB ASP A 38 6.258 9.835 -4.698 1.00 0.57 C ATOM 225 CG ASP A 38 6.828 10.259 -3.356 1.00 1.20 C ATOM 226 OD1 ASP A 38 6.319 11.235 -2.764 1.00 1.20 O ATOM 227 OD2 ASP A 38 7.785 9.611 -2.880 1.00 2.10 O ATOM 0 H ASP A 38 6.238 7.493 -3.913 1.00 0.39 H new ATOM 0 HA ASP A 38 4.282 9.560 -3.902 1.00 0.46 H new ATOM 0 HB2 ASP A 38 6.999 9.238 -5.230 1.00 0.57 H new ATOM 0 HB3 ASP A 38 6.068 10.721 -5.303 1.00 0.57 H new ATOM 232 N LEU A 39 4.422 7.688 -6.485 1.00 0.40 N ATOM 233 CA LEU A 39 3.812 7.358 -7.760 1.00 0.43 C ATOM 234 C LEU A 39 2.329 7.051 -7.577 1.00 0.46 C ATOM 235 O LEU A 39 1.510 7.331 -8.452 1.00 0.55 O ATOM 236 CB LEU A 39 4.531 6.149 -8.357 1.00 0.46 C ATOM 237 CG LEU A 39 3.905 5.550 -9.611 1.00 0.53 C ATOM 238 CD1 LEU A 39 3.874 6.569 -10.734 1.00 1.27 C ATOM 239 CD2 LEU A 39 4.683 4.318 -10.025 1.00 1.09 C ATOM 0 H LEU A 39 4.938 6.917 -6.061 1.00 0.40 H new ATOM 0 HA LEU A 39 3.902 8.209 -8.436 1.00 0.43 H new ATOM 0 HB2 LEU A 39 5.556 6.439 -8.590 1.00 0.46 H new ATOM 0 HB3 LEU A 39 4.585 5.371 -7.595 1.00 0.46 H new ATOM 0 HG LEU A 39 2.876 5.264 -9.394 1.00 0.53 H new ATOM 0 HD11 LEU A 39 3.423 6.121 -11.620 1.00 1.27 H new ATOM 0 HD12 LEU A 39 3.286 7.433 -10.425 1.00 1.27 H new ATOM 0 HD13 LEU A 39 4.891 6.886 -10.965 1.00 1.27 H new ATOM 0 HD21 LEU A 39 4.236 3.889 -10.922 1.00 1.09 H new ATOM 0 HD22 LEU A 39 5.717 4.593 -10.232 1.00 1.09 H new ATOM 0 HD23 LEU A 39 4.657 3.584 -9.220 1.00 1.09 H new ATOM 251 N PHE A 40 1.991 6.472 -6.436 1.00 0.48 N ATOM 252 CA PHE A 40 0.620 6.076 -6.174 1.00 0.58 C ATOM 253 C PHE A 40 -0.178 7.207 -5.552 1.00 0.55 C ATOM 254 O PHE A 40 -1.382 7.306 -5.785 1.00 0.63 O ATOM 255 CB PHE A 40 0.571 4.832 -5.294 1.00 0.74 C ATOM 256 CG PHE A 40 1.088 3.607 -5.986 1.00 0.55 C ATOM 257 CD1 PHE A 40 0.860 3.403 -7.336 1.00 0.92 C ATOM 258 CD2 PHE A 40 1.796 2.653 -5.277 1.00 0.74 C ATOM 259 CE1 PHE A 40 1.331 2.268 -7.967 1.00 1.38 C ATOM 260 CE2 PHE A 40 2.269 1.519 -5.899 1.00 1.01 C ATOM 261 CZ PHE A 40 2.051 1.351 -7.286 1.00 1.36 C ATOM 0 H PHE A 40 2.645 6.267 -5.681 1.00 0.48 H new ATOM 0 HA PHE A 40 0.160 5.836 -7.133 1.00 0.58 H new ATOM 0 HB2 PHE A 40 1.157 5.008 -4.392 1.00 0.74 H new ATOM 0 HB3 PHE A 40 -0.457 4.657 -4.977 1.00 0.74 H new ATOM 0 HD1 PHE A 40 0.308 4.139 -7.902 1.00 0.92 H new ATOM 0 HD2 PHE A 40 1.980 2.799 -4.223 1.00 0.74 H new ATOM 0 HE1 PHE A 40 1.121 2.113 -9.015 1.00 1.38 H new ATOM 0 HE2 PHE A 40 2.800 0.767 -5.334 1.00 1.01 H new ATOM 0 HZ PHE A 40 2.459 0.492 -7.799 1.00 1.36 H new ATOM 271 N ASP A 41 0.484 8.058 -4.770 1.00 0.53 N ATOM 272 CA ASP A 41 -0.175 9.237 -4.217 1.00 0.58 C ATOM 273 C ASP A 41 -0.512 10.207 -5.335 1.00 0.69 C ATOM 274 O ASP A 41 0.304 11.038 -5.735 1.00 1.27 O ATOM 275 CB ASP A 41 0.681 9.940 -3.152 1.00 0.65 C ATOM 276 CG ASP A 41 0.071 11.261 -2.689 1.00 0.86 C ATOM 277 OD1 ASP A 41 -1.033 11.252 -2.101 1.00 1.23 O ATOM 278 OD2 ASP A 41 0.707 12.316 -2.887 1.00 1.32 O ATOM 0 H ASP A 41 1.464 7.955 -4.508 1.00 0.53 H new ATOM 0 HA ASP A 41 -1.089 8.902 -3.726 1.00 0.58 H new ATOM 0 HB2 ASP A 41 0.802 9.279 -2.294 1.00 0.65 H new ATOM 0 HB3 ASP A 41 1.677 10.125 -3.555 1.00 0.65 H new ATOM 283 N THR A 42 -1.703 10.045 -5.871 1.00 0.79 N ATOM 284 CA THR A 42 -2.230 10.941 -6.874 1.00 0.92 C ATOM 285 C THR A 42 -3.276 11.817 -6.218 1.00 1.07 C ATOM 286 O THR A 42 -3.981 12.597 -6.867 1.00 1.16 O ATOM 287 CB THR A 42 -2.837 10.158 -8.058 1.00 0.95 C ATOM 288 OG1 THR A 42 -3.813 9.211 -7.591 1.00 1.00 O ATOM 289 CG2 THR A 42 -1.746 9.426 -8.829 1.00 1.08 C ATOM 0 H THR A 42 -2.335 9.284 -5.621 1.00 0.79 H new ATOM 0 HA THR A 42 -1.425 11.555 -7.278 1.00 0.92 H new ATOM 0 HB THR A 42 -3.324 10.873 -8.721 1.00 0.95 H new ATOM 0 HG1 THR A 42 -4.005 9.379 -6.645 1.00 1.00 H new ATOM 0 HG21 THR A 42 -2.192 8.879 -9.660 1.00 1.08 H new ATOM 0 HG22 THR A 42 -1.026 10.148 -9.214 1.00 1.08 H new ATOM 0 HG23 THR A 42 -1.238 8.726 -8.165 1.00 1.08 H new ATOM 297 N ASN A 43 -3.358 11.659 -4.905 1.00 1.32 N ATOM 298 CA ASN A 43 -4.302 12.382 -4.087 1.00 1.61 C ATOM 299 C ASN A 43 -3.775 13.787 -3.805 1.00 1.76 C ATOM 300 O ASN A 43 -4.258 14.744 -4.409 1.00 2.46 O ATOM 301 CB ASN A 43 -4.547 11.602 -2.786 1.00 1.71 C ATOM 302 CG ASN A 43 -5.765 12.075 -2.017 1.00 2.12 C ATOM 303 OD1 ASN A 43 -6.115 13.252 -2.024 1.00 2.53 O ATOM 304 ND2 ASN A 43 -6.428 11.143 -1.349 1.00 2.70 N ATOM 0 H ASN A 43 -2.763 11.018 -4.379 1.00 1.32 H new ATOM 0 HA ASN A 43 -5.252 12.482 -4.612 1.00 1.61 H new ATOM 0 HB2 ASN A 43 -4.665 10.544 -3.023 1.00 1.71 H new ATOM 0 HB3 ASN A 43 -3.668 11.690 -2.148 1.00 1.71 H new ATOM 0 HD21 ASN A 43 -7.261 11.393 -0.816 1.00 2.70 H new ATOM 0 HD22 ASN A 43 -6.106 10.175 -1.368 1.00 2.70 H new ATOM 311 N LYS A 44 -2.745 13.875 -2.942 1.00 1.55 N ATOM 312 CA LYS A 44 -2.151 15.151 -2.481 1.00 1.81 C ATOM 313 C LYS A 44 -1.495 14.969 -1.115 1.00 1.50 C ATOM 314 O LYS A 44 -0.507 15.625 -0.784 1.00 1.91 O ATOM 315 CB LYS A 44 -3.195 16.275 -2.340 1.00 2.48 C ATOM 316 CG LYS A 44 -3.190 17.290 -3.480 1.00 3.08 C ATOM 317 CD LYS A 44 -1.879 18.056 -3.557 1.00 3.52 C ATOM 318 CE LYS A 44 -1.637 18.898 -2.313 1.00 3.55 C ATOM 319 NZ LYS A 44 -2.707 19.905 -2.098 1.00 3.97 N ATOM 0 H LYS A 44 -2.294 13.054 -2.539 1.00 1.55 H new ATOM 0 HA LYS A 44 -1.422 15.433 -3.240 1.00 1.81 H new ATOM 0 HB2 LYS A 44 -4.186 15.827 -2.274 1.00 2.48 H new ATOM 0 HB3 LYS A 44 -3.020 16.801 -1.401 1.00 2.48 H new ATOM 0 HG2 LYS A 44 -3.364 16.775 -4.425 1.00 3.08 H new ATOM 0 HG3 LYS A 44 -4.012 17.992 -3.343 1.00 3.08 H new ATOM 0 HD2 LYS A 44 -1.056 17.353 -3.685 1.00 3.52 H new ATOM 0 HD3 LYS A 44 -1.887 18.701 -4.436 1.00 3.52 H new ATOM 0 HE2 LYS A 44 -1.574 18.246 -1.442 1.00 3.55 H new ATOM 0 HE3 LYS A 44 -0.676 19.405 -2.401 1.00 3.55 H new ATOM 0 HZ1 LYS A 44 -2.398 20.592 -1.381 1.00 3.97 H new ATOM 0 HZ2 LYS A 44 -2.902 20.400 -2.991 1.00 3.97 H new ATOM 0 HZ3 LYS A 44 -3.571 19.428 -1.771 1.00 3.97 H new ATOM 333 N THR A 45 -2.051 14.054 -0.337 1.00 1.26 N ATOM 334 CA THR A 45 -1.751 13.961 1.083 1.00 1.25 C ATOM 335 C THR A 45 -0.504 13.118 1.376 1.00 1.10 C ATOM 336 O THR A 45 -0.123 12.955 2.536 1.00 1.73 O ATOM 337 CB THR A 45 -2.981 13.400 1.842 1.00 1.42 C ATOM 338 OG1 THR A 45 -2.701 13.233 3.237 1.00 1.60 O ATOM 339 CG2 THR A 45 -3.437 12.077 1.246 1.00 1.55 C ATOM 0 H THR A 45 -2.719 13.359 -0.669 1.00 1.26 H new ATOM 0 HA THR A 45 -1.529 14.969 1.435 1.00 1.25 H new ATOM 0 HB THR A 45 -3.785 14.128 1.734 1.00 1.42 H new ATOM 0 HG1 THR A 45 -1.734 13.140 3.368 1.00 1.60 H new ATOM 0 HG21 THR A 45 -4.301 11.708 1.799 1.00 1.55 H new ATOM 0 HG22 THR A 45 -3.710 12.224 0.201 1.00 1.55 H new ATOM 0 HG23 THR A 45 -2.627 11.350 1.311 1.00 1.55 H new ATOM 347 N GLY A 46 0.141 12.596 0.337 1.00 0.82 N ATOM 348 CA GLY A 46 1.338 11.796 0.545 1.00 0.77 C ATOM 349 C GLY A 46 1.030 10.520 1.299 1.00 0.64 C ATOM 350 O GLY A 46 1.830 10.047 2.110 1.00 0.67 O ATOM 0 H GLY A 46 -0.139 12.710 -0.637 1.00 0.82 H new ATOM 0 HA2 GLY A 46 1.785 11.551 -0.419 1.00 0.77 H new ATOM 0 HA3 GLY A 46 2.074 12.378 1.099 1.00 0.77 H new ATOM 354 N SER A 47 -0.145 9.981 1.026 1.00 0.55 N ATOM 355 CA SER A 47 -0.634 8.777 1.671 1.00 0.54 C ATOM 356 C SER A 47 -1.804 8.240 0.860 1.00 0.49 C ATOM 357 O SER A 47 -2.399 8.982 0.082 1.00 0.55 O ATOM 358 CB SER A 47 -1.049 9.077 3.118 1.00 0.68 C ATOM 359 OG SER A 47 -1.919 10.195 3.178 1.00 1.33 O ATOM 0 H SER A 47 -0.793 10.372 0.342 1.00 0.55 H new ATOM 0 HA SER A 47 0.153 8.024 1.710 1.00 0.54 H new ATOM 0 HB2 SER A 47 -1.543 8.205 3.546 1.00 0.68 H new ATOM 0 HB3 SER A 47 -0.162 9.270 3.722 1.00 0.68 H new ATOM 0 HG SER A 47 -1.414 11.013 2.987 1.00 1.33 H new ATOM 365 N ILE A 48 -2.158 6.981 1.056 1.00 0.45 N ATOM 366 CA ILE A 48 -3.084 6.315 0.147 1.00 0.45 C ATOM 367 C ILE A 48 -4.492 6.209 0.729 1.00 0.47 C ATOM 368 O ILE A 48 -4.671 5.923 1.914 1.00 0.52 O ATOM 369 CB ILE A 48 -2.576 4.902 -0.217 1.00 0.51 C ATOM 370 CG1 ILE A 48 -1.165 4.971 -0.810 1.00 0.67 C ATOM 371 CG2 ILE A 48 -3.519 4.222 -1.196 1.00 1.11 C ATOM 372 CD1 ILE A 48 -1.056 5.868 -2.027 1.00 0.74 C ATOM 0 H ILE A 48 -1.824 6.402 1.827 1.00 0.45 H new ATOM 0 HA ILE A 48 -3.133 6.931 -0.751 1.00 0.45 H new ATOM 0 HB ILE A 48 -2.543 4.312 0.699 1.00 0.51 H new ATOM 0 HG12 ILE A 48 -0.476 5.328 -0.044 1.00 0.67 H new ATOM 0 HG13 ILE A 48 -0.846 3.965 -1.082 1.00 0.67 H new ATOM 0 HG21 ILE A 48 -3.140 3.229 -1.437 1.00 1.11 H new ATOM 0 HG22 ILE A 48 -4.508 4.133 -0.747 1.00 1.11 H new ATOM 0 HG23 ILE A 48 -3.587 4.815 -2.108 1.00 1.11 H new ATOM 0 HD11 ILE A 48 -0.028 5.866 -2.390 1.00 0.74 H new ATOM 0 HD12 ILE A 48 -1.718 5.500 -2.811 1.00 0.74 H new ATOM 0 HD13 ILE A 48 -1.343 6.884 -1.757 1.00 0.74 H new ATOM 384 N ASP A 49 -5.478 6.431 -0.133 1.00 0.50 N ATOM 385 CA ASP A 49 -6.893 6.323 0.226 1.00 0.57 C ATOM 386 C ASP A 49 -7.435 4.997 -0.308 1.00 0.54 C ATOM 387 O ASP A 49 -6.851 4.424 -1.217 1.00 0.51 O ATOM 388 CB ASP A 49 -7.664 7.506 -0.393 1.00 0.71 C ATOM 389 CG ASP A 49 -9.159 7.488 -0.116 1.00 0.87 C ATOM 390 OD1 ASP A 49 -9.888 6.743 -0.805 1.00 0.87 O ATOM 391 OD2 ASP A 49 -9.608 8.197 0.810 1.00 1.51 O ATOM 0 H ASP A 49 -5.321 6.692 -1.106 1.00 0.50 H new ATOM 0 HA ASP A 49 -7.015 6.352 1.309 1.00 0.57 H new ATOM 0 HB2 ASP A 49 -7.246 8.437 -0.011 1.00 0.71 H new ATOM 0 HB3 ASP A 49 -7.505 7.504 -1.471 1.00 0.71 H new ATOM 396 N TYR A 50 -8.540 4.514 0.244 1.00 0.63 N ATOM 397 CA TYR A 50 -9.098 3.214 -0.149 1.00 0.68 C ATOM 398 C TYR A 50 -9.532 3.192 -1.617 1.00 0.67 C ATOM 399 O TYR A 50 -9.555 2.135 -2.250 1.00 0.75 O ATOM 400 CB TYR A 50 -10.267 2.832 0.764 1.00 0.88 C ATOM 401 CG TYR A 50 -11.182 3.987 1.092 1.00 1.36 C ATOM 402 CD1 TYR A 50 -12.224 4.343 0.246 1.00 1.73 C ATOM 403 CD2 TYR A 50 -10.992 4.730 2.249 1.00 1.76 C ATOM 404 CE1 TYR A 50 -13.046 5.409 0.541 1.00 2.37 C ATOM 405 CE2 TYR A 50 -11.811 5.793 2.552 1.00 2.45 C ATOM 406 CZ TYR A 50 -12.834 6.129 1.695 1.00 2.72 C ATOM 407 OH TYR A 50 -13.642 7.200 1.991 1.00 3.44 O ATOM 0 H TYR A 50 -9.073 4.999 0.966 1.00 0.63 H new ATOM 0 HA TYR A 50 -8.305 2.475 -0.036 1.00 0.68 H new ATOM 0 HB2 TYR A 50 -10.848 2.044 0.285 1.00 0.88 H new ATOM 0 HB3 TYR A 50 -9.872 2.418 1.692 1.00 0.88 H new ATOM 0 HD1 TYR A 50 -12.393 3.776 -0.657 1.00 1.73 H new ATOM 0 HD2 TYR A 50 -10.188 4.469 2.922 1.00 1.76 H new ATOM 0 HE1 TYR A 50 -13.850 5.677 -0.128 1.00 2.37 H new ATOM 0 HE2 TYR A 50 -11.652 6.360 3.457 1.00 2.45 H new ATOM 0 HH TYR A 50 -13.359 7.598 2.841 1.00 3.44 H new ATOM 417 N HIS A 51 -9.870 4.350 -2.163 1.00 0.68 N ATOM 418 CA HIS A 51 -10.223 4.442 -3.576 1.00 0.81 C ATOM 419 C HIS A 51 -8.957 4.428 -4.430 1.00 0.70 C ATOM 420 O HIS A 51 -8.976 4.048 -5.597 1.00 0.73 O ATOM 421 CB HIS A 51 -11.020 5.723 -3.844 1.00 1.08 C ATOM 422 CG HIS A 51 -11.456 5.883 -5.270 1.00 1.40 C ATOM 423 ND1 HIS A 51 -10.820 6.717 -6.162 1.00 2.17 N ATOM 424 CD2 HIS A 51 -12.481 5.320 -5.952 1.00 1.97 C ATOM 425 CE1 HIS A 51 -11.434 6.658 -7.329 1.00 2.73 C ATOM 426 NE2 HIS A 51 -12.447 5.819 -7.229 1.00 2.56 N ATOM 0 H HIS A 51 -9.908 5.234 -1.656 1.00 0.68 H new ATOM 0 HA HIS A 51 -10.842 3.584 -3.839 1.00 0.81 H new ATOM 0 HB2 HIS A 51 -11.901 5.731 -3.202 1.00 1.08 H new ATOM 0 HB3 HIS A 51 -10.412 6.583 -3.562 1.00 1.08 H new ATOM 0 HD2 HIS A 51 -13.194 4.609 -5.562 1.00 1.97 H new ATOM 0 HE1 HIS A 51 -11.154 7.205 -8.217 1.00 2.73 H new ATOM 0 HE2 HIS A 51 -13.097 5.581 -7.978 1.00 2.56 H new ATOM 435 N GLU A 52 -7.865 4.836 -3.818 1.00 0.68 N ATOM 436 CA GLU A 52 -6.589 4.984 -4.498 1.00 0.69 C ATOM 437 C GLU A 52 -5.728 3.733 -4.317 1.00 0.55 C ATOM 438 O GLU A 52 -4.860 3.429 -5.137 1.00 0.56 O ATOM 439 CB GLU A 52 -5.901 6.225 -3.929 1.00 0.92 C ATOM 440 CG GLU A 52 -4.478 6.462 -4.392 1.00 0.72 C ATOM 441 CD GLU A 52 -4.035 7.867 -4.070 1.00 0.85 C ATOM 442 OE1 GLU A 52 -3.878 8.178 -2.875 1.00 1.19 O ATOM 443 OE2 GLU A 52 -3.898 8.682 -5.010 1.00 1.21 O ATOM 0 H GLU A 52 -7.835 5.077 -2.827 1.00 0.68 H new ATOM 0 HA GLU A 52 -6.740 5.105 -5.571 1.00 0.69 H new ATOM 0 HB2 GLU A 52 -6.498 7.099 -4.189 1.00 0.92 H new ATOM 0 HB3 GLU A 52 -5.901 6.151 -2.842 1.00 0.92 H new ATOM 0 HG2 GLU A 52 -3.811 5.747 -3.911 1.00 0.72 H new ATOM 0 HG3 GLU A 52 -4.407 6.291 -5.466 1.00 0.72 H new ATOM 450 N LEU A 53 -6.006 2.997 -3.251 1.00 0.51 N ATOM 451 CA LEU A 53 -5.228 1.819 -2.888 1.00 0.48 C ATOM 452 C LEU A 53 -5.243 0.771 -3.992 1.00 0.42 C ATOM 453 O LEU A 53 -4.225 0.139 -4.260 1.00 0.44 O ATOM 454 CB LEU A 53 -5.765 1.215 -1.588 1.00 0.55 C ATOM 455 CG LEU A 53 -4.984 0.010 -1.058 1.00 0.59 C ATOM 456 CD1 LEU A 53 -3.542 0.390 -0.762 1.00 1.23 C ATOM 457 CD2 LEU A 53 -5.650 -0.547 0.189 1.00 1.41 C ATOM 0 H LEU A 53 -6.776 3.198 -2.613 1.00 0.51 H new ATOM 0 HA LEU A 53 -4.195 2.136 -2.744 1.00 0.48 H new ATOM 0 HB2 LEU A 53 -5.771 1.990 -0.821 1.00 0.55 H new ATOM 0 HB3 LEU A 53 -6.801 0.915 -1.746 1.00 0.55 H new ATOM 0 HG LEU A 53 -4.984 -0.762 -1.828 1.00 0.59 H new ATOM 0 HD11 LEU A 53 -3.006 -0.482 -0.387 1.00 1.23 H new ATOM 0 HD12 LEU A 53 -3.064 0.744 -1.675 1.00 1.23 H new ATOM 0 HD13 LEU A 53 -3.521 1.180 -0.012 1.00 1.23 H new ATOM 0 HD21 LEU A 53 -5.082 -1.403 0.553 1.00 1.41 H new ATOM 0 HD22 LEU A 53 -5.680 0.223 0.960 1.00 1.41 H new ATOM 0 HD23 LEU A 53 -6.666 -0.861 -0.050 1.00 1.41 H new ATOM 469 N LYS A 54 -6.389 0.602 -4.641 1.00 0.44 N ATOM 470 CA LYS A 54 -6.534 -0.423 -5.668 1.00 0.47 C ATOM 471 C LYS A 54 -5.574 -0.170 -6.826 1.00 0.45 C ATOM 472 O LYS A 54 -5.049 -1.112 -7.417 1.00 0.55 O ATOM 473 CB LYS A 54 -7.970 -0.486 -6.177 1.00 0.59 C ATOM 474 CG LYS A 54 -8.220 -1.659 -7.112 1.00 1.36 C ATOM 475 CD LYS A 54 -9.581 -1.571 -7.779 1.00 1.61 C ATOM 476 CE LYS A 54 -9.842 -2.778 -8.664 1.00 1.79 C ATOM 477 NZ LYS A 54 -11.082 -2.623 -9.471 1.00 2.47 N ATOM 0 H LYS A 54 -7.228 1.158 -4.476 1.00 0.44 H new ATOM 0 HA LYS A 54 -6.287 -1.384 -5.217 1.00 0.47 H new ATOM 0 HB2 LYS A 54 -8.648 -0.556 -5.326 1.00 0.59 H new ATOM 0 HB3 LYS A 54 -8.206 0.442 -6.697 1.00 0.59 H new ATOM 0 HG2 LYS A 54 -7.443 -1.687 -7.876 1.00 1.36 H new ATOM 0 HG3 LYS A 54 -8.150 -2.591 -6.552 1.00 1.36 H new ATOM 0 HD2 LYS A 54 -10.358 -1.501 -7.017 1.00 1.61 H new ATOM 0 HD3 LYS A 54 -9.637 -0.661 -8.376 1.00 1.61 H new ATOM 0 HE2 LYS A 54 -8.993 -2.929 -9.331 1.00 1.79 H new ATOM 0 HE3 LYS A 54 -9.923 -3.671 -8.044 1.00 1.79 H new ATOM 0 HZ1 LYS A 54 -11.221 -3.469 -10.060 1.00 2.47 H new ATOM 0 HZ2 LYS A 54 -11.897 -2.505 -8.836 1.00 2.47 H new ATOM 0 HZ3 LYS A 54 -10.996 -1.786 -10.082 1.00 2.47 H new ATOM 491 N VAL A 55 -5.331 1.104 -7.126 1.00 0.44 N ATOM 492 CA VAL A 55 -4.371 1.470 -8.161 1.00 0.48 C ATOM 493 C VAL A 55 -3.000 0.931 -7.790 1.00 0.46 C ATOM 494 O VAL A 55 -2.306 0.334 -8.611 1.00 0.50 O ATOM 495 CB VAL A 55 -4.272 3.002 -8.341 1.00 0.60 C ATOM 496 CG1 VAL A 55 -3.412 3.352 -9.549 1.00 1.21 C ATOM 497 CG2 VAL A 55 -5.660 3.622 -8.462 1.00 1.16 C ATOM 0 H VAL A 55 -5.784 1.896 -6.669 1.00 0.44 H new ATOM 0 HA VAL A 55 -4.717 1.038 -9.100 1.00 0.48 H new ATOM 0 HB VAL A 55 -3.792 3.418 -7.455 1.00 0.60 H new ATOM 0 HG11 VAL A 55 -3.357 4.435 -9.655 1.00 1.21 H new ATOM 0 HG12 VAL A 55 -2.408 2.950 -9.410 1.00 1.21 H new ATOM 0 HG13 VAL A 55 -3.854 2.921 -10.447 1.00 1.21 H new ATOM 0 HG21 VAL A 55 -5.567 4.701 -8.588 1.00 1.16 H new ATOM 0 HG22 VAL A 55 -6.174 3.199 -9.325 1.00 1.16 H new ATOM 0 HG23 VAL A 55 -6.233 3.410 -7.559 1.00 1.16 H new ATOM 507 N ALA A 56 -2.639 1.126 -6.532 1.00 0.46 N ATOM 508 CA ALA A 56 -1.385 0.619 -6.009 1.00 0.51 C ATOM 509 C ALA A 56 -1.359 -0.900 -6.060 1.00 0.49 C ATOM 510 O ALA A 56 -0.421 -1.491 -6.589 1.00 0.58 O ATOM 511 CB ALA A 56 -1.173 1.103 -4.584 1.00 0.55 C ATOM 0 H ALA A 56 -3.203 1.636 -5.852 1.00 0.46 H new ATOM 0 HA ALA A 56 -0.574 0.998 -6.631 1.00 0.51 H new ATOM 0 HB1 ALA A 56 -0.228 0.715 -4.205 1.00 0.55 H new ATOM 0 HB2 ALA A 56 -1.149 2.193 -4.570 1.00 0.55 H new ATOM 0 HB3 ALA A 56 -1.989 0.749 -3.954 1.00 0.55 H new ATOM 517 N MET A 57 -2.413 -1.521 -5.535 1.00 0.44 N ATOM 518 CA MET A 57 -2.478 -2.974 -5.432 1.00 0.49 C ATOM 519 C MET A 57 -2.317 -3.634 -6.798 1.00 0.48 C ATOM 520 O MET A 57 -1.536 -4.573 -6.947 1.00 0.55 O ATOM 521 CB MET A 57 -3.795 -3.438 -4.796 1.00 0.59 C ATOM 522 CG MET A 57 -4.130 -2.767 -3.474 1.00 0.70 C ATOM 523 SD MET A 57 -4.821 -3.894 -2.253 1.00 1.75 S ATOM 524 CE MET A 57 -3.461 -5.028 -2.016 1.00 1.48 C ATOM 0 H MET A 57 -3.235 -1.037 -5.174 1.00 0.44 H new ATOM 0 HA MET A 57 -1.652 -3.279 -4.789 1.00 0.49 H new ATOM 0 HB2 MET A 57 -4.608 -3.253 -5.499 1.00 0.59 H new ATOM 0 HB3 MET A 57 -3.748 -4.516 -4.640 1.00 0.59 H new ATOM 0 HG2 MET A 57 -3.227 -2.312 -3.067 1.00 0.70 H new ATOM 0 HG3 MET A 57 -4.840 -1.960 -3.655 1.00 0.70 H new ATOM 0 HE1 MET A 57 -3.432 -5.349 -0.975 1.00 1.48 H new ATOM 0 HE2 MET A 57 -3.595 -5.897 -2.660 1.00 1.48 H new ATOM 0 HE3 MET A 57 -2.524 -4.531 -2.268 1.00 1.48 H new ATOM 534 N ARG A 58 -3.038 -3.146 -7.802 1.00 0.48 N ATOM 535 CA ARG A 58 -2.983 -3.766 -9.121 1.00 0.55 C ATOM 536 C ARG A 58 -1.635 -3.528 -9.791 1.00 0.59 C ATOM 537 O ARG A 58 -1.106 -4.416 -10.457 1.00 0.68 O ATOM 538 CB ARG A 58 -4.133 -3.301 -10.021 1.00 0.68 C ATOM 539 CG ARG A 58 -4.159 -1.811 -10.313 1.00 1.10 C ATOM 540 CD ARG A 58 -5.388 -1.443 -11.128 1.00 1.25 C ATOM 541 NE ARG A 58 -5.550 0.002 -11.262 1.00 1.66 N ATOM 542 CZ ARG A 58 -6.672 0.647 -10.963 1.00 2.15 C ATOM 543 NH1 ARG A 58 -7.739 -0.029 -10.549 1.00 2.27 N ATOM 544 NH2 ARG A 58 -6.735 1.967 -11.088 1.00 2.97 N ATOM 0 H ARG A 58 -3.657 -2.338 -7.731 1.00 0.48 H new ATOM 0 HA ARG A 58 -3.100 -4.839 -8.972 1.00 0.55 H new ATOM 0 HB2 ARG A 58 -4.075 -3.840 -10.967 1.00 0.68 H new ATOM 0 HB3 ARG A 58 -5.077 -3.580 -9.552 1.00 0.68 H new ATOM 0 HG2 ARG A 58 -4.157 -1.252 -9.377 1.00 1.10 H new ATOM 0 HG3 ARG A 58 -3.258 -1.526 -10.856 1.00 1.10 H new ATOM 0 HD2 ARG A 58 -5.312 -1.892 -12.119 1.00 1.25 H new ATOM 0 HD3 ARG A 58 -6.275 -1.864 -10.654 1.00 1.25 H new ATOM 0 HE ARG A 58 -4.758 0.546 -11.604 1.00 1.66 H new ATOM 0 HH11 ARG A 58 -7.697 -1.044 -10.461 1.00 2.27 H new ATOM 0 HH12 ARG A 58 -8.600 0.468 -10.320 1.00 2.27 H new ATOM 0 HH21 ARG A 58 -5.921 2.488 -11.414 1.00 2.97 H new ATOM 0 HH22 ARG A 58 -7.598 2.460 -10.858 1.00 2.97 H new ATOM 558 N ALA A 59 -1.064 -2.346 -9.589 1.00 0.60 N ATOM 559 CA ALA A 59 0.246 -2.030 -10.155 1.00 0.72 C ATOM 560 C ALA A 59 1.320 -2.931 -9.557 1.00 0.73 C ATOM 561 O ALA A 59 2.281 -3.308 -10.235 1.00 0.84 O ATOM 562 CB ALA A 59 0.587 -0.567 -9.930 1.00 0.81 C ATOM 0 H ALA A 59 -1.483 -1.594 -9.042 1.00 0.60 H new ATOM 0 HA ALA A 59 0.208 -2.210 -11.229 1.00 0.72 H new ATOM 0 HB1 ALA A 59 1.566 -0.351 -10.358 1.00 0.81 H new ATOM 0 HB2 ALA A 59 -0.165 0.060 -10.409 1.00 0.81 H new ATOM 0 HB3 ALA A 59 0.605 -0.358 -8.860 1.00 0.81 H new ATOM 568 N LEU A 60 1.148 -3.275 -8.284 1.00 0.68 N ATOM 569 CA LEU A 60 2.020 -4.238 -7.623 1.00 0.78 C ATOM 570 C LEU A 60 1.789 -5.621 -8.209 1.00 0.78 C ATOM 571 O LEU A 60 2.733 -6.337 -8.550 1.00 0.96 O ATOM 572 CB LEU A 60 1.738 -4.281 -6.124 1.00 0.80 C ATOM 573 CG LEU A 60 1.792 -2.941 -5.403 1.00 0.95 C ATOM 574 CD1 LEU A 60 1.263 -3.102 -3.994 1.00 1.82 C ATOM 575 CD2 LEU A 60 3.206 -2.390 -5.385 1.00 1.32 C ATOM 0 H LEU A 60 0.410 -2.899 -7.689 1.00 0.68 H new ATOM 0 HA LEU A 60 3.054 -3.931 -7.781 1.00 0.78 H new ATOM 0 HB2 LEU A 60 0.750 -4.715 -5.971 1.00 0.80 H new ATOM 0 HB3 LEU A 60 2.458 -4.953 -5.657 1.00 0.80 H new ATOM 0 HG LEU A 60 1.166 -2.228 -5.940 1.00 0.95 H new ATOM 0 HD11 LEU A 60 1.302 -2.142 -3.479 1.00 1.82 H new ATOM 0 HD12 LEU A 60 0.232 -3.453 -4.030 1.00 1.82 H new ATOM 0 HD13 LEU A 60 1.874 -3.827 -3.457 1.00 1.82 H new ATOM 0 HD21 LEU A 60 3.217 -1.432 -4.864 1.00 1.32 H new ATOM 0 HD22 LEU A 60 3.863 -3.091 -4.870 1.00 1.32 H new ATOM 0 HD23 LEU A 60 3.555 -2.251 -6.408 1.00 1.32 H new ATOM 587 N GLY A 61 0.519 -5.990 -8.326 1.00 0.68 N ATOM 588 CA GLY A 61 0.170 -7.263 -8.911 1.00 0.72 C ATOM 589 C GLY A 61 -0.960 -7.974 -8.191 1.00 0.75 C ATOM 590 O GLY A 61 -1.036 -9.204 -8.210 1.00 0.96 O ATOM 0 H GLY A 61 -0.275 -5.426 -8.024 1.00 0.68 H new ATOM 0 HA2 GLY A 61 -0.114 -7.109 -9.952 1.00 0.72 H new ATOM 0 HA3 GLY A 61 1.050 -7.906 -8.912 1.00 0.72 H new ATOM 594 N PHE A 62 -1.852 -7.215 -7.562 1.00 0.72 N ATOM 595 CA PHE A 62 -2.985 -7.810 -6.859 1.00 0.80 C ATOM 596 C PHE A 62 -4.304 -7.438 -7.515 1.00 0.89 C ATOM 597 O PHE A 62 -4.375 -6.536 -8.349 1.00 1.01 O ATOM 598 CB PHE A 62 -3.070 -7.331 -5.410 1.00 0.78 C ATOM 599 CG PHE A 62 -1.802 -7.414 -4.626 1.00 0.80 C ATOM 600 CD1 PHE A 62 -1.225 -8.632 -4.322 1.00 0.97 C ATOM 601 CD2 PHE A 62 -1.203 -6.257 -4.170 1.00 0.80 C ATOM 602 CE1 PHE A 62 -0.066 -8.692 -3.575 1.00 1.08 C ATOM 603 CE2 PHE A 62 -0.053 -6.303 -3.423 1.00 0.91 C ATOM 604 CZ PHE A 62 0.523 -7.524 -3.123 1.00 1.03 C ATOM 0 H PHE A 62 -1.814 -6.196 -7.524 1.00 0.72 H new ATOM 0 HA PHE A 62 -2.820 -8.887 -6.898 1.00 0.80 H new ATOM 0 HB2 PHE A 62 -3.410 -6.295 -5.408 1.00 0.78 H new ATOM 0 HB3 PHE A 62 -3.832 -7.917 -4.897 1.00 0.78 H new ATOM 0 HD1 PHE A 62 -1.685 -9.545 -4.672 1.00 0.97 H new ATOM 0 HD2 PHE A 62 -1.646 -5.301 -4.405 1.00 0.80 H new ATOM 0 HE1 PHE A 62 0.380 -9.648 -3.344 1.00 1.08 H new ATOM 0 HE2 PHE A 62 0.401 -5.389 -3.070 1.00 0.91 H new ATOM 0 HZ PHE A 62 1.430 -7.566 -2.538 1.00 1.03 H new ATOM 614 N ASP A 63 -5.341 -8.140 -7.102 1.00 1.21 N ATOM 615 CA ASP A 63 -6.716 -7.727 -7.340 1.00 1.42 C ATOM 616 C ASP A 63 -7.552 -8.231 -6.180 1.00 1.36 C ATOM 617 O ASP A 63 -7.967 -9.390 -6.145 1.00 1.98 O ATOM 618 CB ASP A 63 -7.274 -8.249 -8.664 1.00 1.81 C ATOM 619 CG ASP A 63 -8.595 -7.586 -9.014 1.00 2.36 C ATOM 620 OD1 ASP A 63 -8.584 -6.509 -9.648 1.00 2.85 O ATOM 621 OD2 ASP A 63 -9.657 -8.141 -8.663 1.00 2.74 O ATOM 0 H ASP A 63 -5.256 -9.018 -6.589 1.00 1.21 H new ATOM 0 HA ASP A 63 -6.748 -6.640 -7.411 1.00 1.42 H new ATOM 0 HB2 ASP A 63 -6.553 -8.067 -9.461 1.00 1.81 H new ATOM 0 HB3 ASP A 63 -7.413 -9.328 -8.601 1.00 1.81 H new ATOM 626 N VAL A 64 -7.735 -7.370 -5.201 1.00 0.90 N ATOM 627 CA VAL A 64 -8.346 -7.763 -3.943 1.00 0.93 C ATOM 628 C VAL A 64 -9.784 -7.294 -3.829 1.00 0.86 C ATOM 629 O VAL A 64 -10.416 -7.459 -2.789 1.00 0.95 O ATOM 630 CB VAL A 64 -7.563 -7.203 -2.760 1.00 1.16 C ATOM 631 CG1 VAL A 64 -6.192 -7.853 -2.647 1.00 1.35 C ATOM 632 CG2 VAL A 64 -7.440 -5.710 -2.910 1.00 1.33 C ATOM 0 H VAL A 64 -7.468 -6.387 -5.251 1.00 0.90 H new ATOM 0 HA VAL A 64 -8.330 -8.853 -3.926 1.00 0.93 H new ATOM 0 HB VAL A 64 -8.102 -7.430 -1.840 1.00 1.16 H new ATOM 0 HG11 VAL A 64 -5.659 -7.432 -1.794 1.00 1.35 H new ATOM 0 HG12 VAL A 64 -6.309 -8.928 -2.507 1.00 1.35 H new ATOM 0 HG13 VAL A 64 -5.624 -7.665 -3.558 1.00 1.35 H new ATOM 0 HG21 VAL A 64 -6.881 -5.304 -2.067 1.00 1.33 H new ATOM 0 HG22 VAL A 64 -6.916 -5.479 -3.837 1.00 1.33 H new ATOM 0 HG23 VAL A 64 -8.434 -5.264 -2.935 1.00 1.33 H new ATOM 642 N LYS A 65 -10.304 -6.719 -4.898 1.00 0.88 N ATOM 643 CA LYS A 65 -11.709 -6.324 -4.943 1.00 0.94 C ATOM 644 C LYS A 65 -12.025 -5.306 -3.842 1.00 0.80 C ATOM 645 O LYS A 65 -11.124 -4.769 -3.203 1.00 0.74 O ATOM 646 CB LYS A 65 -12.598 -7.566 -4.776 1.00 1.18 C ATOM 647 CG LYS A 65 -12.295 -8.687 -5.762 1.00 1.54 C ATOM 648 CD LYS A 65 -12.145 -10.031 -5.057 1.00 1.58 C ATOM 649 CE LYS A 65 -10.773 -10.158 -4.412 1.00 1.75 C ATOM 650 NZ LYS A 65 -10.719 -11.218 -3.372 1.00 2.52 N ATOM 0 H LYS A 65 -9.779 -6.513 -5.748 1.00 0.88 H new ATOM 0 HA LYS A 65 -11.909 -5.858 -5.908 1.00 0.94 H new ATOM 0 HB2 LYS A 65 -12.482 -7.948 -3.762 1.00 1.18 H new ATOM 0 HB3 LYS A 65 -13.641 -7.270 -4.888 1.00 1.18 H new ATOM 0 HG2 LYS A 65 -13.095 -8.750 -6.499 1.00 1.54 H new ATOM 0 HG3 LYS A 65 -11.379 -8.456 -6.305 1.00 1.54 H new ATOM 0 HD2 LYS A 65 -12.919 -10.135 -4.297 1.00 1.58 H new ATOM 0 HD3 LYS A 65 -12.290 -10.840 -5.773 1.00 1.58 H new ATOM 0 HE2 LYS A 65 -10.033 -10.374 -5.183 1.00 1.75 H new ATOM 0 HE3 LYS A 65 -10.497 -9.203 -3.965 1.00 1.75 H new ATOM 0 HZ1 LYS A 65 -9.807 -11.170 -2.874 1.00 2.52 H new ATOM 0 HZ2 LYS A 65 -11.493 -11.076 -2.692 1.00 2.52 H new ATOM 0 HZ3 LYS A 65 -10.819 -12.151 -3.821 1.00 2.52 H new ATOM 664 N LYS A 66 -13.302 -5.042 -3.624 1.00 0.87 N ATOM 665 CA LYS A 66 -13.721 -4.140 -2.557 1.00 0.86 C ATOM 666 C LYS A 66 -13.621 -4.790 -1.170 1.00 0.77 C ATOM 667 O LYS A 66 -12.916 -4.270 -0.307 1.00 0.71 O ATOM 668 CB LYS A 66 -15.147 -3.632 -2.795 1.00 1.09 C ATOM 669 CG LYS A 66 -15.230 -2.431 -3.722 1.00 1.44 C ATOM 670 CD LYS A 66 -14.627 -1.193 -3.074 1.00 1.88 C ATOM 671 CE LYS A 66 -14.842 0.048 -3.921 1.00 2.34 C ATOM 672 NZ LYS A 66 -14.080 0.000 -5.197 1.00 2.94 N ATOM 0 H LYS A 66 -14.068 -5.437 -4.169 1.00 0.87 H new ATOM 0 HA LYS A 66 -13.033 -3.295 -2.577 1.00 0.86 H new ATOM 0 HB2 LYS A 66 -15.745 -4.442 -3.213 1.00 1.09 H new ATOM 0 HB3 LYS A 66 -15.592 -3.369 -1.836 1.00 1.09 H new ATOM 0 HG2 LYS A 66 -14.706 -2.650 -4.652 1.00 1.44 H new ATOM 0 HG3 LYS A 66 -16.271 -2.239 -3.980 1.00 1.44 H new ATOM 0 HD2 LYS A 66 -15.073 -1.044 -2.091 1.00 1.88 H new ATOM 0 HD3 LYS A 66 -13.559 -1.347 -2.920 1.00 1.88 H new ATOM 0 HE2 LYS A 66 -15.904 0.157 -4.139 1.00 2.34 H new ATOM 0 HE3 LYS A 66 -14.541 0.929 -3.354 1.00 2.34 H new ATOM 0 HZ1 LYS A 66 -14.232 0.883 -5.725 1.00 2.94 H new ATOM 0 HZ2 LYS A 66 -13.066 -0.111 -4.992 1.00 2.94 H new ATOM 0 HZ3 LYS A 66 -14.408 -0.805 -5.767 1.00 2.94 H new ATOM 686 N PRO A 67 -14.296 -5.944 -0.931 1.00 0.88 N ATOM 687 CA PRO A 67 -14.394 -6.540 0.415 1.00 0.94 C ATOM 688 C PRO A 67 -13.036 -6.896 1.013 1.00 0.86 C ATOM 689 O PRO A 67 -12.842 -6.836 2.231 1.00 0.89 O ATOM 690 CB PRO A 67 -15.227 -7.808 0.198 1.00 1.14 C ATOM 691 CG PRO A 67 -15.934 -7.591 -1.094 1.00 1.21 C ATOM 692 CD PRO A 67 -15.002 -6.767 -1.931 1.00 1.05 C ATOM 0 HA PRO A 67 -14.835 -5.838 1.123 1.00 0.94 H new ATOM 0 HB2 PRO A 67 -14.593 -8.694 0.157 1.00 1.14 H new ATOM 0 HB3 PRO A 67 -15.934 -7.960 1.014 1.00 1.14 H new ATOM 0 HG2 PRO A 67 -16.162 -8.540 -1.580 1.00 1.21 H new ATOM 0 HG3 PRO A 67 -16.882 -7.076 -0.940 1.00 1.21 H new ATOM 0 HD2 PRO A 67 -14.312 -7.391 -2.500 1.00 1.05 H new ATOM 0 HD3 PRO A 67 -15.543 -6.152 -2.650 1.00 1.05 H new ATOM 700 N GLU A 68 -12.094 -7.249 0.164 1.00 0.82 N ATOM 701 CA GLU A 68 -10.785 -7.651 0.630 1.00 0.81 C ATOM 702 C GLU A 68 -9.841 -6.446 0.710 1.00 0.68 C ATOM 703 O GLU A 68 -8.817 -6.501 1.395 1.00 0.72 O ATOM 704 CB GLU A 68 -10.241 -8.760 -0.280 1.00 0.91 C ATOM 705 CG GLU A 68 -8.829 -9.225 0.036 1.00 1.63 C ATOM 706 CD GLU A 68 -8.425 -10.445 -0.772 1.00 1.76 C ATOM 707 OE1 GLU A 68 -8.500 -10.386 -2.019 1.00 2.38 O ATOM 708 OE2 GLU A 68 -8.033 -11.470 -0.172 1.00 1.77 O ATOM 0 H GLU A 68 -12.210 -7.266 -0.849 1.00 0.82 H new ATOM 0 HA GLU A 68 -10.862 -8.051 1.641 1.00 0.81 H new ATOM 0 HB2 GLU A 68 -10.911 -9.618 -0.220 1.00 0.91 H new ATOM 0 HB3 GLU A 68 -10.267 -8.407 -1.311 1.00 0.91 H new ATOM 0 HG2 GLU A 68 -8.129 -8.413 -0.163 1.00 1.63 H new ATOM 0 HG3 GLU A 68 -8.755 -9.456 1.099 1.00 1.63 H new ATOM 715 N ILE A 69 -10.197 -5.337 0.053 1.00 0.65 N ATOM 716 CA ILE A 69 -9.338 -4.157 0.079 1.00 0.63 C ATOM 717 C ILE A 69 -9.728 -3.183 1.191 1.00 0.58 C ATOM 718 O ILE A 69 -8.854 -2.576 1.810 1.00 0.61 O ATOM 719 CB ILE A 69 -9.294 -3.429 -1.291 1.00 0.72 C ATOM 720 CG1 ILE A 69 -7.946 -2.758 -1.494 1.00 0.76 C ATOM 721 CG2 ILE A 69 -10.388 -2.381 -1.426 1.00 1.23 C ATOM 722 CD1 ILE A 69 -7.742 -2.273 -2.910 1.00 0.95 C ATOM 0 H ILE A 69 -11.054 -5.235 -0.490 1.00 0.65 H new ATOM 0 HA ILE A 69 -8.334 -4.524 0.292 1.00 0.63 H new ATOM 0 HB ILE A 69 -9.455 -4.192 -2.053 1.00 0.72 H new ATOM 0 HG12 ILE A 69 -7.858 -1.914 -0.809 1.00 0.76 H new ATOM 0 HG13 ILE A 69 -7.153 -3.460 -1.237 1.00 0.76 H new ATOM 0 HG21 ILE A 69 -10.313 -1.901 -2.402 1.00 1.23 H new ATOM 0 HG22 ILE A 69 -11.363 -2.859 -1.330 1.00 1.23 H new ATOM 0 HG23 ILE A 69 -10.272 -1.631 -0.643 1.00 1.23 H new ATOM 0 HD11 ILE A 69 -6.763 -1.802 -2.996 1.00 0.95 H new ATOM 0 HD12 ILE A 69 -7.800 -3.118 -3.596 1.00 0.95 H new ATOM 0 HD13 ILE A 69 -8.516 -1.548 -3.161 1.00 0.95 H new ATOM 734 N LEU A 70 -11.019 -3.033 1.472 1.00 0.60 N ATOM 735 CA LEU A 70 -11.415 -2.113 2.528 1.00 0.63 C ATOM 736 C LEU A 70 -11.090 -2.730 3.881 1.00 0.63 C ATOM 737 O LEU A 70 -10.708 -2.028 4.811 1.00 0.68 O ATOM 738 CB LEU A 70 -12.902 -1.668 2.412 1.00 0.77 C ATOM 739 CG LEU A 70 -14.002 -2.550 3.046 1.00 0.82 C ATOM 740 CD1 LEU A 70 -13.924 -3.976 2.555 1.00 1.13 C ATOM 741 CD2 LEU A 70 -13.952 -2.502 4.566 1.00 1.08 C ATOM 0 H LEU A 70 -11.783 -3.518 1.002 1.00 0.60 H new ATOM 0 HA LEU A 70 -10.840 -1.193 2.419 1.00 0.63 H new ATOM 0 HB2 LEU A 70 -12.983 -0.674 2.853 1.00 0.77 H new ATOM 0 HB3 LEU A 70 -13.133 -1.566 1.352 1.00 0.77 H new ATOM 0 HG LEU A 70 -14.960 -2.138 2.729 1.00 0.82 H new ATOM 0 HD11 LEU A 70 -14.713 -4.565 3.023 1.00 1.13 H new ATOM 0 HD12 LEU A 70 -14.050 -3.995 1.472 1.00 1.13 H new ATOM 0 HD13 LEU A 70 -12.953 -4.398 2.815 1.00 1.13 H new ATOM 0 HD21 LEU A 70 -14.740 -3.134 4.976 1.00 1.08 H new ATOM 0 HD22 LEU A 70 -12.982 -2.862 4.910 1.00 1.08 H new ATOM 0 HD23 LEU A 70 -14.098 -1.476 4.903 1.00 1.08 H new ATOM 753 N GLU A 71 -11.230 -4.053 3.981 1.00 0.64 N ATOM 754 CA GLU A 71 -10.900 -4.753 5.210 1.00 0.70 C ATOM 755 C GLU A 71 -9.399 -4.669 5.414 1.00 0.65 C ATOM 756 O GLU A 71 -8.911 -4.551 6.535 1.00 0.70 O ATOM 757 CB GLU A 71 -11.369 -6.211 5.143 1.00 0.85 C ATOM 758 CG GLU A 71 -11.560 -6.873 6.506 1.00 1.17 C ATOM 759 CD GLU A 71 -10.270 -7.019 7.289 1.00 1.22 C ATOM 760 OE1 GLU A 71 -9.430 -7.874 6.916 1.00 1.61 O ATOM 761 OE2 GLU A 71 -10.092 -6.285 8.283 1.00 1.66 O ATOM 0 H GLU A 71 -11.568 -4.652 3.228 1.00 0.64 H new ATOM 0 HA GLU A 71 -11.410 -4.290 6.055 1.00 0.70 H new ATOM 0 HB2 GLU A 71 -12.311 -6.253 4.597 1.00 0.85 H new ATOM 0 HB3 GLU A 71 -10.643 -6.788 4.570 1.00 0.85 H new ATOM 0 HG2 GLU A 71 -12.267 -6.286 7.091 1.00 1.17 H new ATOM 0 HG3 GLU A 71 -12.004 -7.858 6.364 1.00 1.17 H new ATOM 768 N LEU A 72 -8.671 -4.669 4.308 1.00 0.62 N ATOM 769 CA LEU A 72 -7.234 -4.517 4.359 1.00 0.68 C ATOM 770 C LEU A 72 -6.878 -3.201 5.050 1.00 0.67 C ATOM 771 O LEU A 72 -5.881 -3.107 5.755 1.00 0.74 O ATOM 772 CB LEU A 72 -6.641 -4.590 2.942 1.00 0.74 C ATOM 773 CG LEU A 72 -5.109 -4.570 2.840 1.00 0.92 C ATOM 774 CD1 LEU A 72 -4.659 -5.326 1.601 1.00 1.07 C ATOM 775 CD2 LEU A 72 -4.586 -3.141 2.785 1.00 1.01 C ATOM 0 H LEU A 72 -9.055 -4.773 3.369 1.00 0.62 H new ATOM 0 HA LEU A 72 -6.802 -5.332 4.940 1.00 0.68 H new ATOM 0 HB2 LEU A 72 -7.003 -5.502 2.467 1.00 0.74 H new ATOM 0 HB3 LEU A 72 -7.033 -3.753 2.364 1.00 0.74 H new ATOM 0 HG LEU A 72 -4.704 -5.054 3.728 1.00 0.92 H new ATOM 0 HD11 LEU A 72 -3.571 -5.306 1.538 1.00 1.07 H new ATOM 0 HD12 LEU A 72 -5.000 -6.360 1.662 1.00 1.07 H new ATOM 0 HD13 LEU A 72 -5.083 -4.855 0.714 1.00 1.07 H new ATOM 0 HD21 LEU A 72 -3.498 -3.154 2.713 1.00 1.01 H new ATOM 0 HD22 LEU A 72 -5.001 -2.635 1.914 1.00 1.01 H new ATOM 0 HD23 LEU A 72 -4.883 -2.610 3.689 1.00 1.01 H new ATOM 787 N MET A 73 -7.731 -2.201 4.880 1.00 0.70 N ATOM 788 CA MET A 73 -7.530 -0.910 5.517 1.00 0.82 C ATOM 789 C MET A 73 -8.267 -0.837 6.845 1.00 0.85 C ATOM 790 O MET A 73 -8.186 0.160 7.547 1.00 1.02 O ATOM 791 CB MET A 73 -7.979 0.234 4.609 1.00 0.96 C ATOM 792 CG MET A 73 -7.082 0.435 3.400 1.00 0.98 C ATOM 793 SD MET A 73 -7.430 1.971 2.518 1.00 1.29 S ATOM 794 CE MET A 73 -7.236 3.172 3.837 1.00 0.76 C ATOM 0 H MET A 73 -8.571 -2.261 4.304 1.00 0.70 H new ATOM 0 HA MET A 73 -6.461 -0.803 5.702 1.00 0.82 H new ATOM 0 HB2 MET A 73 -8.996 0.040 4.269 1.00 0.96 H new ATOM 0 HB3 MET A 73 -8.008 1.157 5.188 1.00 0.96 H new ATOM 0 HG2 MET A 73 -6.041 0.434 3.722 1.00 0.98 H new ATOM 0 HG3 MET A 73 -7.205 -0.406 2.718 1.00 0.98 H new ATOM 0 HE1 MET A 73 -6.665 4.025 3.471 1.00 0.76 H new ATOM 0 HE2 MET A 73 -8.218 3.509 4.170 1.00 0.76 H new ATOM 0 HE3 MET A 73 -6.707 2.713 4.672 1.00 0.76 H new ATOM 804 N ASN A 74 -9.002 -1.888 7.181 1.00 0.82 N ATOM 805 CA ASN A 74 -9.762 -1.910 8.421 1.00 0.94 C ATOM 806 C ASN A 74 -8.875 -2.373 9.575 1.00 0.92 C ATOM 807 O ASN A 74 -8.900 -1.787 10.659 1.00 1.00 O ATOM 808 CB ASN A 74 -10.993 -2.812 8.300 1.00 1.05 C ATOM 809 CG ASN A 74 -12.045 -2.486 9.342 1.00 1.26 C ATOM 810 OD1 ASN A 74 -12.196 -1.204 9.650 1.00 1.62 O flip ATOM 811 ND2 ASN A 74 -12.736 -3.374 9.843 1.00 1.88 N flip ATOM 0 H ASN A 74 -9.088 -2.732 6.615 1.00 0.82 H new ATOM 0 HA ASN A 74 -10.108 -0.896 8.624 1.00 0.94 H new ATOM 0 HB2 ASN A 74 -11.424 -2.704 7.305 1.00 1.05 H new ATOM 0 HB3 ASN A 74 -10.690 -3.854 8.405 1.00 1.05 H new ATOM 0 HD21 ASN A 74 -12.586 -4.347 9.578 1.00 1.88 H new ATOM 0 HD22 ASN A 74 -13.458 -3.136 10.523 1.00 1.88 H new ATOM 818 N GLU A 75 -8.106 -3.440 9.353 1.00 0.88 N ATOM 819 CA GLU A 75 -7.088 -3.842 10.324 1.00 0.95 C ATOM 820 C GLU A 75 -5.868 -2.916 10.293 1.00 0.85 C ATOM 821 O GLU A 75 -5.331 -2.555 11.342 1.00 0.90 O ATOM 822 CB GLU A 75 -6.632 -5.280 10.090 1.00 1.07 C ATOM 823 CG GLU A 75 -7.689 -6.315 10.416 1.00 1.66 C ATOM 824 CD GLU A 75 -7.106 -7.705 10.558 1.00 2.20 C ATOM 825 OE1 GLU A 75 -6.876 -8.362 9.520 1.00 2.73 O ATOM 826 OE2 GLU A 75 -6.880 -8.153 11.698 1.00 2.59 O ATOM 0 H GLU A 75 -8.166 -4.032 8.525 1.00 0.88 H new ATOM 0 HA GLU A 75 -7.556 -3.768 11.306 1.00 0.95 H new ATOM 0 HB2 GLU A 75 -6.335 -5.393 9.047 1.00 1.07 H new ATOM 0 HB3 GLU A 75 -5.747 -5.474 10.696 1.00 1.07 H new ATOM 0 HG2 GLU A 75 -8.192 -6.038 11.342 1.00 1.66 H new ATOM 0 HG3 GLU A 75 -8.445 -6.319 9.631 1.00 1.66 H new ATOM 833 N TYR A 76 -5.423 -2.538 9.099 1.00 0.80 N ATOM 834 CA TYR A 76 -4.210 -1.727 8.968 1.00 0.80 C ATOM 835 C TYR A 76 -4.484 -0.284 9.381 1.00 0.84 C ATOM 836 O TYR A 76 -3.912 0.214 10.353 1.00 1.09 O ATOM 837 CB TYR A 76 -3.660 -1.766 7.535 1.00 0.81 C ATOM 838 CG TYR A 76 -3.227 -3.143 7.054 1.00 0.80 C ATOM 839 CD1 TYR A 76 -3.523 -4.278 7.799 1.00 1.22 C ATOM 840 CD2 TYR A 76 -2.514 -3.306 5.873 1.00 1.28 C ATOM 841 CE1 TYR A 76 -3.115 -5.534 7.380 1.00 1.44 C ATOM 842 CE2 TYR A 76 -2.108 -4.554 5.447 1.00 1.65 C ATOM 843 CZ TYR A 76 -2.464 -5.661 6.141 1.00 1.51 C ATOM 844 OH TYR A 76 -1.988 -6.909 5.786 1.00 1.98 O ATOM 0 H TYR A 76 -5.875 -2.775 8.216 1.00 0.80 H new ATOM 0 HA TYR A 76 -3.458 -2.152 9.632 1.00 0.80 H new ATOM 0 HB2 TYR A 76 -4.423 -1.384 6.857 1.00 0.81 H new ATOM 0 HB3 TYR A 76 -2.808 -1.089 7.470 1.00 0.81 H new ATOM 0 HD1 TYR A 76 -4.080 -4.180 8.719 1.00 1.22 H new ATOM 0 HD2 TYR A 76 -2.273 -2.439 5.276 1.00 1.28 H new ATOM 0 HE1 TYR A 76 -3.295 -6.403 7.996 1.00 1.44 H new ATOM 0 HE2 TYR A 76 -1.504 -4.648 4.557 1.00 1.65 H new ATOM 0 HH TYR A 76 -1.560 -6.858 4.906 1.00 1.98 H new ATOM 854 N ASP A 77 -5.352 0.388 8.638 1.00 0.72 N ATOM 855 CA ASP A 77 -5.786 1.729 9.010 1.00 0.83 C ATOM 856 C ASP A 77 -6.935 1.614 10.010 1.00 1.13 C ATOM 857 O ASP A 77 -7.421 0.519 10.281 1.00 1.71 O ATOM 858 CB ASP A 77 -6.203 2.541 7.768 1.00 0.91 C ATOM 859 CG ASP A 77 -6.715 3.940 8.103 1.00 1.10 C ATOM 860 OD1 ASP A 77 -6.201 4.552 9.057 1.00 1.44 O ATOM 861 OD2 ASP A 77 -7.608 4.446 7.385 1.00 1.63 O ATOM 0 H ASP A 77 -5.768 0.030 7.778 1.00 0.72 H new ATOM 0 HA ASP A 77 -4.958 2.264 9.474 1.00 0.83 H new ATOM 0 HB2 ASP A 77 -5.350 2.626 7.095 1.00 0.91 H new ATOM 0 HB3 ASP A 77 -6.980 1.997 7.231 1.00 0.91 H new ATOM 866 N ARG A 78 -7.346 2.725 10.583 1.00 1.55 N ATOM 867 CA ARG A 78 -8.425 2.735 11.539 1.00 2.00 C ATOM 868 C ARG A 78 -9.612 3.473 10.949 1.00 1.95 C ATOM 869 O ARG A 78 -10.667 3.587 11.573 1.00 2.43 O ATOM 870 CB ARG A 78 -7.969 3.414 12.833 1.00 2.82 C ATOM 871 CG ARG A 78 -6.824 2.699 13.536 1.00 3.44 C ATOM 872 CD ARG A 78 -5.488 2.945 12.847 1.00 3.60 C ATOM 873 NE ARG A 78 -4.802 4.136 13.348 1.00 3.94 N ATOM 874 CZ ARG A 78 -3.507 4.384 13.141 1.00 4.74 C ATOM 875 NH1 ARG A 78 -2.763 3.531 12.443 1.00 5.29 N ATOM 876 NH2 ARG A 78 -2.950 5.479 13.635 1.00 5.31 N ATOM 0 H ARG A 78 -6.941 3.643 10.398 1.00 1.55 H new ATOM 0 HA ARG A 78 -8.718 1.710 11.768 1.00 2.00 H new ATOM 0 HB2 ARG A 78 -7.662 4.435 12.607 1.00 2.82 H new ATOM 0 HB3 ARG A 78 -8.817 3.480 13.515 1.00 2.82 H new ATOM 0 HG2 ARG A 78 -6.766 3.038 14.570 1.00 3.44 H new ATOM 0 HG3 ARG A 78 -7.027 1.628 13.562 1.00 3.44 H new ATOM 0 HD2 ARG A 78 -4.846 2.075 12.988 1.00 3.60 H new ATOM 0 HD3 ARG A 78 -5.651 3.050 11.774 1.00 3.60 H new ATOM 0 HE ARG A 78 -5.343 4.814 13.885 1.00 3.94 H new ATOM 0 HH11 ARG A 78 -3.182 2.682 12.063 1.00 5.29 H new ATOM 0 HH12 ARG A 78 -1.774 3.726 12.288 1.00 5.29 H new ATOM 0 HH21 ARG A 78 -3.511 6.137 14.176 1.00 5.31 H new ATOM 0 HH22 ARG A 78 -1.960 5.665 13.474 1.00 5.31 H new ATOM 890 N GLU A 79 -9.403 3.982 9.731 1.00 2.29 N ATOM 891 CA GLU A 79 -10.369 4.833 9.039 1.00 2.94 C ATOM 892 C GLU A 79 -10.610 6.116 9.823 1.00 3.08 C ATOM 893 O GLU A 79 -11.516 6.895 9.523 1.00 3.90 O ATOM 894 CB GLU A 79 -11.670 4.086 8.765 1.00 3.83 C ATOM 895 CG GLU A 79 -11.470 2.874 7.871 1.00 4.30 C ATOM 896 CD GLU A 79 -12.774 2.272 7.398 1.00 5.26 C ATOM 897 OE1 GLU A 79 -13.318 2.751 6.381 1.00 5.89 O ATOM 898 OE2 GLU A 79 -13.265 1.323 8.043 1.00 5.65 O ATOM 0 H GLU A 79 -8.552 3.812 9.196 1.00 2.29 H new ATOM 0 HA GLU A 79 -9.950 5.108 8.071 1.00 2.94 H new ATOM 0 HB2 GLU A 79 -12.108 3.767 9.711 1.00 3.83 H new ATOM 0 HB3 GLU A 79 -12.383 4.765 8.297 1.00 3.83 H new ATOM 0 HG2 GLU A 79 -10.873 3.161 7.006 1.00 4.30 H new ATOM 0 HG3 GLU A 79 -10.902 2.118 8.413 1.00 4.30 H new ATOM 905 N GLY A 80 -9.768 6.327 10.821 1.00 2.54 N ATOM 906 CA GLY A 80 -9.771 7.561 11.568 1.00 3.03 C ATOM 907 C GLY A 80 -8.537 8.359 11.242 1.00 2.53 C ATOM 908 O GLY A 80 -8.506 9.581 11.398 1.00 3.03 O ATOM 0 H GLY A 80 -9.071 5.650 11.130 1.00 2.54 H new ATOM 0 HA2 GLY A 80 -10.663 8.140 11.328 1.00 3.03 H new ATOM 0 HA3 GLY A 80 -9.806 7.349 12.637 1.00 3.03 H new ATOM 912 N ASN A 81 -7.515 7.650 10.764 1.00 1.95 N ATOM 913 CA ASN A 81 -6.295 8.282 10.293 1.00 2.28 C ATOM 914 C ASN A 81 -6.529 8.788 8.872 1.00 1.77 C ATOM 915 O ASN A 81 -5.775 9.607 8.346 1.00 2.29 O ATOM 916 CB ASN A 81 -5.121 7.291 10.347 1.00 3.16 C ATOM 917 CG ASN A 81 -3.773 7.969 10.162 1.00 4.17 C ATOM 918 OD1 ASN A 81 -3.205 8.503 11.116 1.00 4.83 O ATOM 919 ND2 ASN A 81 -3.227 7.914 8.957 1.00 4.72 N ATOM 0 H ASN A 81 -7.514 6.632 10.695 1.00 1.95 H new ATOM 0 HA ASN A 81 -6.037 9.124 10.936 1.00 2.28 H new ATOM 0 HB2 ASN A 81 -5.133 6.771 11.305 1.00 3.16 H new ATOM 0 HB3 ASN A 81 -5.253 6.535 9.573 1.00 3.16 H new ATOM 0 HD21 ASN A 81 -2.306 8.322 8.795 1.00 4.72 H new ATOM 0 HD22 ASN A 81 -3.727 7.464 8.191 1.00 4.72 H new ATOM 926 N GLY A 82 -7.591 8.270 8.257 1.00 1.33 N ATOM 927 CA GLY A 82 -8.029 8.749 6.959 1.00 1.30 C ATOM 928 C GLY A 82 -7.374 8.013 5.818 1.00 1.00 C ATOM 929 O GLY A 82 -8.036 7.607 4.861 1.00 1.04 O ATOM 0 H GLY A 82 -8.161 7.517 8.643 1.00 1.33 H new ATOM 0 HA2 GLY A 82 -9.111 8.641 6.882 1.00 1.30 H new ATOM 0 HA3 GLY A 82 -7.808 9.813 6.875 1.00 1.30 H new ATOM 933 N TYR A 83 -6.075 7.842 5.931 1.00 0.83 N ATOM 934 CA TYR A 83 -5.270 7.216 4.898 1.00 0.60 C ATOM 935 C TYR A 83 -4.229 6.339 5.555 1.00 0.51 C ATOM 936 O TYR A 83 -4.030 6.408 6.769 1.00 0.62 O ATOM 937 CB TYR A 83 -4.545 8.250 4.032 1.00 0.66 C ATOM 938 CG TYR A 83 -5.426 9.353 3.485 1.00 0.95 C ATOM 939 CD1 TYR A 83 -6.090 9.190 2.277 1.00 1.52 C ATOM 940 CD2 TYR A 83 -5.595 10.552 4.168 1.00 1.22 C ATOM 941 CE1 TYR A 83 -6.894 10.187 1.766 1.00 2.23 C ATOM 942 CE2 TYR A 83 -6.399 11.554 3.659 1.00 1.81 C ATOM 943 CZ TYR A 83 -7.046 11.365 2.458 1.00 2.34 C ATOM 944 OH TYR A 83 -7.847 12.356 1.941 1.00 3.05 O ATOM 0 H TYR A 83 -5.540 8.135 6.749 1.00 0.83 H new ATOM 0 HA TYR A 83 -5.938 6.638 4.260 1.00 0.60 H new ATOM 0 HB2 TYR A 83 -3.747 8.701 4.622 1.00 0.66 H new ATOM 0 HB3 TYR A 83 -4.072 7.735 3.196 1.00 0.66 H new ATOM 0 HD1 TYR A 83 -5.975 8.267 1.728 1.00 1.52 H new ATOM 0 HD2 TYR A 83 -5.090 10.703 5.111 1.00 1.22 H new ATOM 0 HE1 TYR A 83 -7.403 10.043 0.824 1.00 2.23 H new ATOM 0 HE2 TYR A 83 -6.519 12.481 4.200 1.00 1.81 H new ATOM 0 HH TYR A 83 -7.851 13.124 2.550 1.00 3.05 H new ATOM 954 N ILE A 84 -3.560 5.541 4.755 1.00 0.42 N ATOM 955 CA ILE A 84 -2.464 4.727 5.245 1.00 0.41 C ATOM 956 C ILE A 84 -1.146 5.381 4.879 1.00 0.38 C ATOM 957 O ILE A 84 -1.025 6.011 3.823 1.00 0.42 O ATOM 958 CB ILE A 84 -2.491 3.302 4.658 1.00 0.51 C ATOM 959 CG1 ILE A 84 -2.544 3.359 3.133 1.00 0.62 C ATOM 960 CG2 ILE A 84 -3.659 2.510 5.215 1.00 0.64 C ATOM 961 CD1 ILE A 84 -2.780 2.020 2.490 1.00 0.72 C ATOM 0 H ILE A 84 -3.754 5.436 3.759 1.00 0.42 H new ATOM 0 HA ILE A 84 -2.572 4.650 6.327 1.00 0.41 H new ATOM 0 HB ILE A 84 -1.574 2.790 4.950 1.00 0.51 H new ATOM 0 HG12 ILE A 84 -3.337 4.043 2.830 1.00 0.62 H new ATOM 0 HG13 ILE A 84 -1.607 3.772 2.760 1.00 0.62 H new ATOM 0 HG21 ILE A 84 -3.657 1.508 4.786 1.00 0.64 H new ATOM 0 HG22 ILE A 84 -3.568 2.441 6.299 1.00 0.64 H new ATOM 0 HG23 ILE A 84 -4.593 3.011 4.961 1.00 0.64 H new ATOM 0 HD11 ILE A 84 -2.806 2.136 1.407 1.00 0.72 H new ATOM 0 HD12 ILE A 84 -1.974 1.338 2.763 1.00 0.72 H new ATOM 0 HD13 ILE A 84 -3.731 1.614 2.834 1.00 0.72 H new ATOM 973 N GLY A 85 -0.162 5.231 5.744 1.00 0.40 N ATOM 974 CA GLY A 85 1.100 5.896 5.542 1.00 0.42 C ATOM 975 C GLY A 85 2.157 4.958 5.015 1.00 0.37 C ATOM 976 O GLY A 85 1.985 3.738 5.042 1.00 0.37 O ATOM 0 H GLY A 85 -0.216 4.658 6.586 1.00 0.40 H new ATOM 0 HA2 GLY A 85 0.967 6.721 4.842 1.00 0.42 H new ATOM 0 HA3 GLY A 85 1.437 6.328 6.484 1.00 0.42 H new ATOM 980 N PHE A 86 3.249 5.535 4.530 1.00 0.38 N ATOM 981 CA PHE A 86 4.345 4.783 3.946 1.00 0.35 C ATOM 982 C PHE A 86 4.880 3.719 4.903 1.00 0.40 C ATOM 983 O PHE A 86 5.331 2.658 4.473 1.00 0.43 O ATOM 984 CB PHE A 86 5.460 5.748 3.554 1.00 0.39 C ATOM 985 CG PHE A 86 6.609 5.076 2.882 1.00 0.43 C ATOM 986 CD1 PHE A 86 6.438 4.459 1.661 1.00 0.48 C ATOM 987 CD2 PHE A 86 7.857 5.059 3.471 1.00 0.61 C ATOM 988 CE1 PHE A 86 7.489 3.832 1.036 1.00 0.58 C ATOM 989 CE2 PHE A 86 8.916 4.434 2.852 1.00 0.71 C ATOM 990 CZ PHE A 86 8.733 3.817 1.633 1.00 0.65 C ATOM 0 H PHE A 86 3.397 6.544 4.532 1.00 0.38 H new ATOM 0 HA PHE A 86 3.972 4.264 3.063 1.00 0.35 H new ATOM 0 HB2 PHE A 86 5.054 6.511 2.890 1.00 0.39 H new ATOM 0 HB3 PHE A 86 5.819 6.261 4.447 1.00 0.39 H new ATOM 0 HD1 PHE A 86 5.466 4.469 1.190 1.00 0.48 H new ATOM 0 HD2 PHE A 86 8.004 5.541 4.426 1.00 0.61 H new ATOM 0 HE1 PHE A 86 7.342 3.352 0.080 1.00 0.58 H new ATOM 0 HE2 PHE A 86 9.889 4.427 3.321 1.00 0.71 H new ATOM 0 HZ PHE A 86 9.561 3.323 1.146 1.00 0.65 H new ATOM 1000 N ASP A 87 4.805 3.999 6.197 1.00 0.47 N ATOM 1001 CA ASP A 87 5.308 3.080 7.210 1.00 0.57 C ATOM 1002 C ASP A 87 4.504 1.780 7.214 1.00 0.56 C ATOM 1003 O ASP A 87 5.046 0.703 7.463 1.00 0.68 O ATOM 1004 CB ASP A 87 5.259 3.747 8.584 1.00 0.71 C ATOM 1005 CG ASP A 87 5.904 2.912 9.672 1.00 1.38 C ATOM 1006 OD1 ASP A 87 7.150 2.865 9.729 1.00 1.82 O ATOM 1007 OD2 ASP A 87 5.166 2.280 10.455 1.00 2.13 O ATOM 0 H ASP A 87 4.400 4.857 6.571 1.00 0.47 H new ATOM 0 HA ASP A 87 6.343 2.832 6.973 1.00 0.57 H new ATOM 0 HB2 ASP A 87 5.760 4.713 8.530 1.00 0.71 H new ATOM 0 HB3 ASP A 87 4.220 3.941 8.851 1.00 0.71 H new ATOM 1012 N ASP A 88 3.218 1.887 6.901 1.00 0.52 N ATOM 1013 CA ASP A 88 2.340 0.721 6.843 1.00 0.58 C ATOM 1014 C ASP A 88 2.355 0.138 5.434 1.00 0.59 C ATOM 1015 O ASP A 88 2.360 -1.081 5.243 1.00 0.80 O ATOM 1016 CB ASP A 88 0.915 1.117 7.232 1.00 0.64 C ATOM 1017 CG ASP A 88 0.089 -0.063 7.706 1.00 1.27 C ATOM 1018 OD1 ASP A 88 -0.339 -0.868 6.848 1.00 2.13 O ATOM 1019 OD2 ASP A 88 -0.132 -0.200 8.923 1.00 1.21 O ATOM 0 H ASP A 88 2.758 2.771 6.683 1.00 0.52 H new ATOM 0 HA ASP A 88 2.698 -0.032 7.546 1.00 0.58 H new ATOM 0 HB2 ASP A 88 0.953 1.869 8.021 1.00 0.64 H new ATOM 0 HB3 ASP A 88 0.424 1.579 6.375 1.00 0.64 H new ATOM 1024 N PHE A 89 2.393 1.037 4.452 1.00 0.45 N ATOM 1025 CA PHE A 89 2.458 0.685 3.039 1.00 0.45 C ATOM 1026 C PHE A 89 3.658 -0.210 2.756 1.00 0.45 C ATOM 1027 O PHE A 89 3.597 -1.128 1.933 1.00 0.46 O ATOM 1028 CB PHE A 89 2.567 1.978 2.231 1.00 0.44 C ATOM 1029 CG PHE A 89 2.777 1.783 0.765 1.00 0.46 C ATOM 1030 CD1 PHE A 89 1.712 1.424 -0.037 1.00 0.55 C ATOM 1031 CD2 PHE A 89 4.025 1.941 0.192 1.00 0.46 C ATOM 1032 CE1 PHE A 89 1.879 1.228 -1.387 1.00 0.60 C ATOM 1033 CE2 PHE A 89 4.204 1.744 -1.163 1.00 0.50 C ATOM 1034 CZ PHE A 89 3.208 1.457 -1.954 1.00 0.56 C ATOM 0 H PHE A 89 2.379 2.043 4.620 1.00 0.45 H new ATOM 0 HA PHE A 89 1.560 0.134 2.758 1.00 0.45 H new ATOM 0 HB2 PHE A 89 1.658 2.561 2.379 1.00 0.44 H new ATOM 0 HB3 PHE A 89 3.393 2.569 2.627 1.00 0.44 H new ATOM 0 HD1 PHE A 89 0.734 1.295 0.403 1.00 0.55 H new ATOM 0 HD2 PHE A 89 4.866 2.221 0.809 1.00 0.46 H new ATOM 0 HE1 PHE A 89 1.054 0.915 -2.010 1.00 0.60 H new ATOM 0 HE2 PHE A 89 5.197 1.830 -1.579 1.00 0.50 H new ATOM 0 HZ PHE A 89 3.363 1.389 -3.021 1.00 0.56 H new ATOM 1044 N LEU A 90 4.738 0.075 3.456 1.00 0.45 N ATOM 1045 CA LEU A 90 5.984 -0.656 3.318 1.00 0.44 C ATOM 1046 C LEU A 90 5.793 -2.144 3.539 1.00 0.43 C ATOM 1047 O LEU A 90 6.258 -2.960 2.744 1.00 0.46 O ATOM 1048 CB LEU A 90 6.980 -0.120 4.328 1.00 0.46 C ATOM 1049 CG LEU A 90 8.263 0.422 3.721 1.00 0.60 C ATOM 1050 CD1 LEU A 90 8.935 1.393 4.673 1.00 1.41 C ATOM 1051 CD2 LEU A 90 9.198 -0.720 3.377 1.00 1.14 C ATOM 0 H LEU A 90 4.777 0.828 4.143 1.00 0.45 H new ATOM 0 HA LEU A 90 6.351 -0.517 2.301 1.00 0.44 H new ATOM 0 HB2 LEU A 90 6.503 0.672 4.905 1.00 0.46 H new ATOM 0 HB3 LEU A 90 7.232 -0.916 5.028 1.00 0.46 H new ATOM 0 HG LEU A 90 8.016 0.960 2.806 1.00 0.60 H new ATOM 0 HD11 LEU A 90 9.852 1.770 4.221 1.00 1.41 H new ATOM 0 HD12 LEU A 90 8.262 2.226 4.878 1.00 1.41 H new ATOM 0 HD13 LEU A 90 9.174 0.882 5.605 1.00 1.41 H new ATOM 0 HD21 LEU A 90 10.115 -0.321 2.943 1.00 1.14 H new ATOM 0 HD22 LEU A 90 9.438 -1.279 4.282 1.00 1.14 H new ATOM 0 HD23 LEU A 90 8.714 -1.382 2.659 1.00 1.14 H new ATOM 1063 N ASP A 91 5.076 -2.493 4.600 1.00 0.45 N ATOM 1064 CA ASP A 91 4.908 -3.889 4.980 1.00 0.50 C ATOM 1065 C ASP A 91 4.051 -4.651 3.988 1.00 0.52 C ATOM 1066 O ASP A 91 3.837 -5.841 4.157 1.00 0.59 O ATOM 1067 CB ASP A 91 4.319 -4.036 6.378 1.00 0.56 C ATOM 1068 CG ASP A 91 5.377 -4.316 7.423 1.00 1.14 C ATOM 1069 OD1 ASP A 91 5.944 -5.434 7.416 1.00 1.85 O ATOM 1070 OD2 ASP A 91 5.650 -3.429 8.253 1.00 1.84 O ATOM 0 H ASP A 91 4.602 -1.829 5.212 1.00 0.45 H new ATOM 0 HA ASP A 91 5.909 -4.319 4.977 1.00 0.50 H new ATOM 0 HB2 ASP A 91 3.784 -3.124 6.642 1.00 0.56 H new ATOM 0 HB3 ASP A 91 3.589 -4.845 6.378 1.00 0.56 H new ATOM 1075 N ILE A 92 3.546 -3.947 2.985 1.00 0.51 N ATOM 1076 CA ILE A 92 2.733 -4.537 1.925 1.00 0.55 C ATOM 1077 C ILE A 92 3.589 -4.884 0.735 1.00 0.53 C ATOM 1078 O ILE A 92 3.447 -5.948 0.132 1.00 0.60 O ATOM 1079 CB ILE A 92 1.643 -3.558 1.498 1.00 0.58 C ATOM 1080 CG1 ILE A 92 0.898 -3.111 2.739 1.00 0.65 C ATOM 1081 CG2 ILE A 92 0.702 -4.211 0.500 1.00 0.62 C ATOM 1082 CD1 ILE A 92 -0.030 -1.937 2.523 1.00 1.30 C ATOM 0 H ILE A 92 3.689 -2.942 2.881 1.00 0.51 H new ATOM 0 HA ILE A 92 2.274 -5.448 2.309 1.00 0.55 H new ATOM 0 HB ILE A 92 2.086 -2.692 1.005 1.00 0.58 H new ATOM 0 HG12 ILE A 92 0.318 -3.951 3.122 1.00 0.65 H new ATOM 0 HG13 ILE A 92 1.624 -2.848 3.508 1.00 0.65 H new ATOM 0 HG21 ILE A 92 -0.069 -3.498 0.207 1.00 0.62 H new ATOM 0 HG22 ILE A 92 1.264 -4.521 -0.381 1.00 0.62 H new ATOM 0 HG23 ILE A 92 0.235 -5.083 0.957 1.00 0.62 H new ATOM 0 HD11 ILE A 92 -0.522 -1.684 3.462 1.00 1.30 H new ATOM 0 HD12 ILE A 92 0.544 -1.080 2.172 1.00 1.30 H new ATOM 0 HD13 ILE A 92 -0.782 -2.200 1.779 1.00 1.30 H new ATOM 1094 N MET A 93 4.496 -3.996 0.410 1.00 0.47 N ATOM 1095 CA MET A 93 5.447 -4.270 -0.634 1.00 0.48 C ATOM 1096 C MET A 93 6.510 -5.221 -0.109 1.00 0.49 C ATOM 1097 O MET A 93 7.268 -5.813 -0.870 1.00 0.55 O ATOM 1098 CB MET A 93 6.038 -2.977 -1.155 1.00 0.50 C ATOM 1099 CG MET A 93 4.985 -2.081 -1.777 1.00 0.61 C ATOM 1100 SD MET A 93 5.710 -0.767 -2.765 1.00 0.57 S ATOM 1101 CE MET A 93 6.644 -1.739 -3.944 1.00 0.63 C ATOM 0 H MET A 93 4.594 -3.082 0.852 1.00 0.47 H new ATOM 0 HA MET A 93 4.951 -4.754 -1.475 1.00 0.48 H new ATOM 0 HB2 MET A 93 6.528 -2.447 -0.338 1.00 0.50 H new ATOM 0 HB3 MET A 93 6.806 -3.202 -1.895 1.00 0.50 H new ATOM 0 HG2 MET A 93 4.323 -2.681 -2.402 1.00 0.61 H new ATOM 0 HG3 MET A 93 4.371 -1.645 -0.990 1.00 0.61 H new ATOM 0 HE1 MET A 93 6.517 -1.321 -4.942 1.00 0.63 H new ATOM 0 HE2 MET A 93 7.700 -1.721 -3.675 1.00 0.63 H new ATOM 0 HE3 MET A 93 6.284 -2.768 -3.933 1.00 0.63 H new ATOM 1111 N THR A 94 6.565 -5.349 1.205 1.00 0.48 N ATOM 1112 CA THR A 94 7.321 -6.415 1.826 1.00 0.54 C ATOM 1113 C THR A 94 6.402 -7.581 2.185 1.00 0.61 C ATOM 1114 O THR A 94 6.866 -8.680 2.469 1.00 0.74 O ATOM 1115 CB THR A 94 8.053 -5.930 3.088 1.00 0.59 C ATOM 1116 OG1 THR A 94 7.112 -5.527 4.081 1.00 0.64 O ATOM 1117 CG2 THR A 94 8.967 -4.764 2.753 1.00 0.60 C ATOM 0 H THR A 94 6.094 -4.726 1.861 1.00 0.48 H new ATOM 0 HA THR A 94 8.067 -6.748 1.104 1.00 0.54 H new ATOM 0 HB THR A 94 8.652 -6.754 3.475 1.00 0.59 H new ATOM 0 HG1 THR A 94 7.544 -5.529 4.961 1.00 0.64 H new ATOM 0 HG21 THR A 94 9.478 -4.431 3.656 1.00 0.60 H new ATOM 0 HG22 THR A 94 9.704 -5.080 2.014 1.00 0.60 H new ATOM 0 HG23 THR A 94 8.376 -3.943 2.348 1.00 0.60 H new ATOM 1125 N GLU A 95 5.090 -7.339 2.149 1.00 0.58 N ATOM 1126 CA GLU A 95 4.111 -8.326 2.599 1.00 0.68 C ATOM 1127 C GLU A 95 4.240 -9.604 1.809 1.00 0.71 C ATOM 1128 O GLU A 95 4.524 -10.671 2.354 1.00 0.79 O ATOM 1129 CB GLU A 95 2.684 -7.814 2.451 1.00 0.72 C ATOM 1130 CG GLU A 95 1.645 -8.711 3.106 1.00 0.92 C ATOM 1131 CD GLU A 95 1.920 -8.919 4.582 1.00 1.32 C ATOM 1132 OE1 GLU A 95 1.735 -7.968 5.368 1.00 1.67 O ATOM 1133 OE2 GLU A 95 2.350 -10.027 4.958 1.00 2.09 O ATOM 0 H GLU A 95 4.682 -6.467 1.812 1.00 0.58 H new ATOM 0 HA GLU A 95 4.317 -8.512 3.653 1.00 0.68 H new ATOM 0 HB2 GLU A 95 2.618 -6.817 2.886 1.00 0.72 H new ATOM 0 HB3 GLU A 95 2.450 -7.715 1.391 1.00 0.72 H new ATOM 0 HG2 GLU A 95 0.656 -8.271 2.981 1.00 0.92 H new ATOM 0 HG3 GLU A 95 1.630 -9.677 2.601 1.00 0.92 H new ATOM 1140 N LYS A 96 4.062 -9.467 0.508 1.00 0.68 N ATOM 1141 CA LYS A 96 3.957 -10.611 -0.365 1.00 0.75 C ATOM 1142 C LYS A 96 5.259 -11.426 -0.430 1.00 0.77 C ATOM 1143 O LYS A 96 5.240 -12.593 -0.806 1.00 0.90 O ATOM 1144 CB LYS A 96 3.485 -10.181 -1.767 1.00 0.78 C ATOM 1145 CG LYS A 96 4.161 -8.922 -2.298 1.00 0.75 C ATOM 1146 CD LYS A 96 5.611 -9.179 -2.652 1.00 0.89 C ATOM 1147 CE LYS A 96 6.417 -7.898 -2.690 1.00 0.80 C ATOM 1148 NZ LYS A 96 6.120 -7.068 -3.888 1.00 1.16 N ATOM 0 H LYS A 96 3.987 -8.567 0.035 1.00 0.68 H new ATOM 0 HA LYS A 96 3.205 -11.275 0.061 1.00 0.75 H new ATOM 0 HB2 LYS A 96 3.666 -10.998 -2.465 1.00 0.78 H new ATOM 0 HB3 LYS A 96 2.408 -10.017 -1.740 1.00 0.78 H new ATOM 0 HG2 LYS A 96 3.628 -8.565 -3.179 1.00 0.75 H new ATOM 0 HG3 LYS A 96 4.103 -8.133 -1.549 1.00 0.75 H new ATOM 0 HD2 LYS A 96 6.048 -9.861 -1.923 1.00 0.89 H new ATOM 0 HD3 LYS A 96 5.666 -9.672 -3.623 1.00 0.89 H new ATOM 0 HE2 LYS A 96 6.211 -7.317 -1.791 1.00 0.80 H new ATOM 0 HE3 LYS A 96 7.479 -8.141 -2.676 1.00 0.80 H new ATOM 0 HZ1 LYS A 96 6.698 -6.204 -3.864 1.00 1.16 H new ATOM 0 HZ2 LYS A 96 6.341 -7.609 -4.748 1.00 1.16 H new ATOM 0 HZ3 LYS A 96 5.112 -6.810 -3.891 1.00 1.16 H new ATOM 1162 N ILE A 97 6.392 -10.812 -0.069 1.00 0.72 N ATOM 1163 CA ILE A 97 7.673 -11.523 -0.082 1.00 0.78 C ATOM 1164 C ILE A 97 8.045 -12.073 1.298 1.00 0.86 C ATOM 1165 O ILE A 97 8.676 -13.119 1.408 1.00 0.97 O ATOM 1166 CB ILE A 97 8.843 -10.661 -0.622 1.00 0.78 C ATOM 1167 CG1 ILE A 97 8.893 -9.278 0.030 1.00 0.73 C ATOM 1168 CG2 ILE A 97 8.778 -10.534 -2.135 1.00 0.90 C ATOM 1169 CD1 ILE A 97 9.628 -9.278 1.352 1.00 0.79 C ATOM 0 H ILE A 97 6.447 -9.839 0.231 1.00 0.72 H new ATOM 0 HA ILE A 97 7.522 -12.356 -0.768 1.00 0.78 H new ATOM 0 HB ILE A 97 9.764 -11.181 -0.356 1.00 0.78 H new ATOM 0 HG12 ILE A 97 9.379 -8.578 -0.650 1.00 0.73 H new ATOM 0 HG13 ILE A 97 7.876 -8.918 0.185 1.00 0.73 H new ATOM 0 HG21 ILE A 97 9.611 -9.924 -2.485 1.00 0.90 H new ATOM 0 HG22 ILE A 97 8.839 -11.524 -2.586 1.00 0.90 H new ATOM 0 HG23 ILE A 97 7.838 -10.062 -2.420 1.00 0.90 H new ATOM 0 HD11 ILE A 97 9.631 -8.270 1.767 1.00 0.79 H new ATOM 0 HD12 ILE A 97 9.129 -9.954 2.046 1.00 0.79 H new ATOM 0 HD13 ILE A 97 10.655 -9.610 1.197 1.00 0.79 H new ATOM 1181 N LYS A 98 7.668 -11.362 2.345 1.00 0.93 N ATOM 1182 CA LYS A 98 7.962 -11.793 3.705 1.00 1.13 C ATOM 1183 C LYS A 98 7.026 -12.930 4.086 1.00 1.19 C ATOM 1184 O LYS A 98 7.407 -13.864 4.790 1.00 1.39 O ATOM 1185 CB LYS A 98 7.840 -10.594 4.653 1.00 1.33 C ATOM 1186 CG LYS A 98 7.091 -10.862 5.946 1.00 1.54 C ATOM 1187 CD LYS A 98 6.548 -9.567 6.524 1.00 1.29 C ATOM 1188 CE LYS A 98 5.728 -8.822 5.483 1.00 1.14 C ATOM 1189 NZ LYS A 98 5.012 -7.647 6.054 1.00 1.56 N ATOM 0 H LYS A 98 7.157 -10.482 2.282 1.00 0.93 H new ATOM 0 HA LYS A 98 8.982 -12.169 3.779 1.00 1.13 H new ATOM 0 HB2 LYS A 98 8.842 -10.243 4.899 1.00 1.33 H new ATOM 0 HB3 LYS A 98 7.339 -9.783 4.124 1.00 1.33 H new ATOM 0 HG2 LYS A 98 6.271 -11.557 5.761 1.00 1.54 H new ATOM 0 HG3 LYS A 98 7.756 -11.338 6.667 1.00 1.54 H new ATOM 0 HD2 LYS A 98 5.931 -9.782 7.396 1.00 1.29 H new ATOM 0 HD3 LYS A 98 7.372 -8.940 6.864 1.00 1.29 H new ATOM 0 HE2 LYS A 98 6.384 -8.488 4.679 1.00 1.14 H new ATOM 0 HE3 LYS A 98 5.003 -9.505 5.040 1.00 1.14 H new ATOM 0 HZ1 LYS A 98 4.579 -7.097 5.285 1.00 1.56 H new ATOM 0 HZ2 LYS A 98 4.270 -7.975 6.705 1.00 1.56 H new ATOM 0 HZ3 LYS A 98 5.686 -7.048 6.572 1.00 1.56 H new ATOM 1203 N ASN A 99 5.809 -12.857 3.577 1.00 1.11 N ATOM 1204 CA ASN A 99 4.841 -13.926 3.737 1.00 1.24 C ATOM 1205 C ASN A 99 4.720 -14.679 2.415 1.00 1.27 C ATOM 1206 O ASN A 99 3.657 -15.191 2.061 1.00 1.57 O ATOM 1207 CB ASN A 99 3.486 -13.345 4.153 1.00 1.30 C ATOM 1208 CG ASN A 99 2.494 -14.396 4.628 1.00 1.53 C ATOM 1209 OD1 ASN A 99 2.977 -15.400 5.348 1.00 1.97 O flip ATOM 1210 ND2 ASN A 99 1.294 -14.284 4.378 1.00 1.86 N flip ATOM 0 H ASN A 99 5.465 -12.058 3.043 1.00 1.11 H new ATOM 0 HA ASN A 99 5.169 -14.614 4.516 1.00 1.24 H new ATOM 0 HB2 ASN A 99 3.641 -12.617 4.949 1.00 1.30 H new ATOM 0 HB3 ASN A 99 3.056 -12.807 3.308 1.00 1.30 H new ATOM 0 HD21 ASN A 99 0.960 -13.498 3.821 1.00 1.86 H new ATOM 0 HD22 ASN A 99 0.633 -14.978 4.728 1.00 1.86 H new ATOM 1217 N ARG A 100 5.834 -14.745 1.683 1.00 1.20 N ATOM 1218 CA ARG A 100 5.848 -15.380 0.369 1.00 1.28 C ATOM 1219 C ARG A 100 5.707 -16.893 0.503 1.00 1.61 C ATOM 1220 O ARG A 100 5.365 -17.588 -0.454 1.00 1.75 O ATOM 1221 CB ARG A 100 7.144 -15.063 -0.387 1.00 1.26 C ATOM 1222 CG ARG A 100 8.355 -15.846 0.102 1.00 1.58 C ATOM 1223 CD ARG A 100 9.600 -15.523 -0.708 1.00 1.70 C ATOM 1224 NE ARG A 100 10.706 -16.418 -0.377 1.00 2.35 N ATOM 1225 CZ ARG A 100 11.971 -16.207 -0.734 1.00 2.88 C ATOM 1226 NH1 ARG A 100 12.305 -15.123 -1.425 1.00 2.86 N ATOM 1227 NH2 ARG A 100 12.898 -17.089 -0.394 1.00 3.81 N ATOM 0 H ARG A 100 6.734 -14.367 1.979 1.00 1.20 H new ATOM 0 HA ARG A 100 5.004 -14.982 -0.194 1.00 1.28 H new ATOM 0 HB2 ARG A 100 6.994 -15.270 -1.447 1.00 1.26 H new ATOM 0 HB3 ARG A 100 7.353 -13.997 -0.297 1.00 1.26 H new ATOM 0 HG2 ARG A 100 8.535 -15.618 1.153 1.00 1.58 H new ATOM 0 HG3 ARG A 100 8.147 -16.914 0.039 1.00 1.58 H new ATOM 0 HD2 ARG A 100 9.373 -15.602 -1.771 1.00 1.70 H new ATOM 0 HD3 ARG A 100 9.898 -14.491 -0.522 1.00 1.70 H new ATOM 0 HE ARG A 100 10.496 -17.258 0.162 1.00 2.35 H new ATOM 0 HH11 ARG A 100 11.590 -14.444 -1.686 1.00 2.86 H new ATOM 0 HH12 ARG A 100 13.277 -14.969 -1.694 1.00 2.86 H new ATOM 0 HH21 ARG A 100 12.640 -17.921 0.137 1.00 3.81 H new ATOM 0 HH22 ARG A 100 13.870 -16.936 -0.663 1.00 3.81 H new ATOM 1241 N ASP A 101 5.978 -17.387 1.701 1.00 2.03 N ATOM 1242 CA ASP A 101 6.071 -18.814 1.945 1.00 2.53 C ATOM 1243 C ASP A 101 4.913 -19.280 2.811 1.00 2.92 C ATOM 1244 O ASP A 101 4.004 -19.956 2.282 1.00 3.13 O ATOM 1245 CB ASP A 101 7.397 -19.130 2.632 1.00 3.31 C ATOM 1246 CG ASP A 101 7.752 -20.601 2.574 1.00 3.89 C ATOM 1247 OD1 ASP A 101 7.262 -21.379 3.419 1.00 4.34 O ATOM 1248 OD2 ASP A 101 8.547 -20.978 1.691 1.00 4.02 O ATOM 1249 OXT ASP A 101 4.903 -18.946 4.014 1.00 3.41 O ATOM 0 H ASP A 101 6.139 -16.811 2.527 1.00 2.03 H new ATOM 0 HA ASP A 101 6.024 -19.340 0.991 1.00 2.53 H new ATOM 0 HB2 ASP A 101 8.192 -18.550 2.162 1.00 3.31 H new ATOM 0 HB3 ASP A 101 7.345 -18.814 3.674 1.00 3.31 H new TER 1254 ASP A 101