USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 410 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 28 MET CE :methyl 180:sc= -0.0864 (180deg=0) USER MOD Set 1.2: A 65 MET CE :methyl -120:sc= -0.628 (180deg=-3.41!) USER MOD Set 2.1: A 36 HIS : no HE2:sc= -1.55! C(o=-4!,f=-14!) USER MOD Set 2.2: A 60 TYR OH : rot -53:sc= -2.48! USER MOD Single : A 14 SER OG : rot 32:sc= 0.575 USER MOD Single : A 17 CYS SG : rot -90:sc= 0.0654 USER MOD Single : A 18 SER OG : rot 180:sc= 0.023 USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 23 MET CE :methyl -119:sc= -0.659 (180deg=-3.77!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 42 GLN : amide:sc= -0.253 X(o=-0.25,f=-0.26) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl 179:sc= 0 (180deg=-0.000657) USER MOD Single : A 64 SER OG : rot -82:sc= 1.33 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 158:sc= -0.0609 (180deg=-0.751) USER MOD Single : A 72 GLN : amide:sc= -0.38 X(o=-0.38,f=-0.18) USER MOD Single : A 76 HIS :FLIP no HE2:sc= -0.0349 F(o=-0.7,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 23 N SER A 14 7.313 -0.464 -8.289 1.00 0.00 N ATOM 24 CA SER A 14 6.212 -1.372 -7.862 1.00 0.00 C ATOM 25 C SER A 14 5.795 -1.008 -6.436 1.00 0.00 C ATOM 26 O SER A 14 6.543 -0.389 -5.705 1.00 0.00 O ATOM 27 CB SER A 14 6.699 -2.826 -7.898 1.00 0.00 C ATOM 28 OG SER A 14 7.589 -2.998 -8.989 1.00 0.00 O ATOM 0 HA SER A 14 5.362 -1.263 -8.536 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.200 -3.077 -6.963 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.850 -3.503 -7.996 1.00 0.00 H new ATOM 0 HG SER A 14 8.075 -2.162 -9.150 1.00 0.00 H new ATOM 34 N ILE A 15 4.612 -1.398 -6.030 1.00 0.00 N ATOM 35 CA ILE A 15 4.146 -1.088 -4.642 1.00 0.00 C ATOM 36 C ILE A 15 3.523 -2.334 -4.021 1.00 0.00 C ATOM 37 O ILE A 15 2.700 -2.999 -4.620 1.00 0.00 O ATOM 38 CB ILE A 15 3.105 0.029 -4.672 1.00 0.00 C ATOM 39 CG1 ILE A 15 3.730 1.296 -5.263 1.00 0.00 C ATOM 40 CG2 ILE A 15 2.632 0.313 -3.245 1.00 0.00 C ATOM 41 CD1 ILE A 15 2.634 2.332 -5.519 1.00 0.00 C ATOM 0 H ILE A 15 3.947 -1.919 -6.601 1.00 0.00 H new ATOM 0 HA ILE A 15 5.002 -0.766 -4.049 1.00 0.00 H new ATOM 0 HB ILE A 15 2.258 -0.276 -5.287 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.475 1.701 -4.578 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.247 1.060 -6.193 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.888 1.110 -3.260 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.189 -0.589 -2.822 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.481 0.621 -2.635 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.077 3.234 -5.940 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.905 1.925 -6.220 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.137 2.576 -4.580 1.00 0.00 H new ATOM 53 N TRP A 16 3.912 -2.651 -2.818 1.00 0.00 N ATOM 54 CA TRP A 16 3.357 -3.848 -2.128 1.00 0.00 C ATOM 55 C TRP A 16 3.260 -3.524 -0.632 1.00 0.00 C ATOM 56 O TRP A 16 4.203 -3.034 -0.041 1.00 0.00 O ATOM 57 CB TRP A 16 4.299 -5.036 -2.351 1.00 0.00 C ATOM 58 CG TRP A 16 4.615 -5.160 -3.813 1.00 0.00 C ATOM 59 CD1 TRP A 16 5.565 -4.446 -4.467 1.00 0.00 C ATOM 60 CD2 TRP A 16 4.008 -6.039 -4.810 1.00 0.00 C ATOM 61 NE1 TRP A 16 5.576 -4.827 -5.797 1.00 0.00 N ATOM 62 CE2 TRP A 16 4.638 -5.804 -6.057 1.00 0.00 C ATOM 63 CE3 TRP A 16 2.984 -7.006 -4.761 1.00 0.00 C ATOM 64 CZ2 TRP A 16 4.266 -6.501 -7.208 1.00 0.00 C ATOM 65 CZ3 TRP A 16 2.611 -7.707 -5.915 1.00 0.00 C ATOM 66 CH2 TRP A 16 3.250 -7.456 -7.137 1.00 0.00 C ATOM 0 H TRP A 16 4.599 -2.125 -2.277 1.00 0.00 H new ATOM 0 HA TRP A 16 2.372 -4.104 -2.519 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.217 -4.897 -1.781 1.00 0.00 H new ATOM 0 HB3 TRP A 16 3.835 -5.954 -1.990 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.208 -3.701 -4.022 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.202 -4.433 -6.500 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.483 -7.208 -3.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.761 -6.303 -8.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.825 -8.446 -5.863 1.00 0.00 H new ATOM 0 HH2 TRP A 16 2.957 -8.001 -8.022 1.00 0.00 H new ATOM 77 N CYS A 17 2.123 -3.762 -0.022 1.00 0.00 N ATOM 78 CA CYS A 17 1.950 -3.434 1.435 1.00 0.00 C ATOM 79 C CYS A 17 1.422 -4.652 2.200 1.00 0.00 C ATOM 80 O CYS A 17 0.565 -5.370 1.726 1.00 0.00 O ATOM 81 CB CYS A 17 0.939 -2.292 1.564 1.00 0.00 C ATOM 82 SG CYS A 17 1.617 -0.791 0.813 1.00 0.00 S ATOM 0 H CYS A 17 1.303 -4.171 -0.470 1.00 0.00 H new ATOM 0 HA CYS A 17 2.914 -3.145 1.853 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.004 -2.564 1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.710 -2.113 2.614 1.00 0.00 H new ATOM 0 HG CYS A 17 2.270 -0.114 1.710 1.00 0.00 H new ATOM 88 N SER A 18 1.922 -4.881 3.389 1.00 0.00 N ATOM 89 CA SER A 18 1.443 -6.042 4.195 1.00 0.00 C ATOM 90 C SER A 18 0.050 -5.704 4.763 1.00 0.00 C ATOM 91 O SER A 18 -0.435 -4.606 4.575 1.00 0.00 O ATOM 92 CB SER A 18 2.441 -6.315 5.331 1.00 0.00 C ATOM 93 OG SER A 18 3.745 -5.938 4.906 1.00 0.00 O ATOM 0 H SER A 18 2.642 -4.312 3.835 1.00 0.00 H new ATOM 0 HA SER A 18 1.370 -6.936 3.576 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.159 -5.754 6.222 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.424 -7.371 5.601 1.00 0.00 H new ATOM 0 HG SER A 18 4.386 -6.108 5.627 1.00 0.00 H new ATOM 99 N PRO A 19 -0.602 -6.624 5.442 1.00 0.00 N ATOM 100 CA PRO A 19 -1.962 -6.372 6.010 1.00 0.00 C ATOM 101 C PRO A 19 -1.947 -5.312 7.123 1.00 0.00 C ATOM 102 O PRO A 19 -2.897 -4.579 7.303 1.00 0.00 O ATOM 103 CB PRO A 19 -2.409 -7.743 6.571 1.00 0.00 C ATOM 104 CG PRO A 19 -1.445 -8.746 6.013 1.00 0.00 C ATOM 105 CD PRO A 19 -0.143 -7.989 5.753 1.00 0.00 C ATOM 0 HA PRO A 19 -2.639 -5.980 5.251 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.389 -7.745 7.661 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -3.431 -7.974 6.271 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.286 -9.565 6.715 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.830 -9.185 5.093 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.512 -8.005 6.624 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.417 -8.424 4.925 1.00 0.00 H new ATOM 113 N GLN A 20 -0.884 -5.229 7.874 1.00 0.00 N ATOM 114 CA GLN A 20 -0.842 -4.224 8.974 1.00 0.00 C ATOM 115 C GLN A 20 -1.000 -2.821 8.385 1.00 0.00 C ATOM 116 O GLN A 20 -1.786 -2.026 8.860 1.00 0.00 O ATOM 117 CB GLN A 20 0.497 -4.320 9.708 1.00 0.00 C ATOM 118 CG GLN A 20 0.480 -3.385 10.919 1.00 0.00 C ATOM 119 CD GLN A 20 1.744 -3.602 11.751 1.00 0.00 C ATOM 120 OE1 GLN A 20 2.610 -4.365 11.374 1.00 0.00 O ATOM 121 NE2 GLN A 20 1.886 -2.958 12.877 1.00 0.00 N ATOM 0 H GLN A 20 -0.050 -5.807 7.776 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.653 -4.420 9.675 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.676 -5.346 10.029 1.00 0.00 H new ATOM 0 HB3 GLN A 20 1.312 -4.050 9.037 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.423 -2.348 10.590 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.405 -3.576 11.526 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.158 -2.317 13.193 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.725 -3.095 13.441 1.00 0.00 H new ATOM 130 N GLU A 21 -0.270 -2.512 7.349 1.00 0.00 N ATOM 131 CA GLU A 21 -0.396 -1.164 6.734 1.00 0.00 C ATOM 132 C GLU A 21 -1.836 -0.977 6.250 1.00 0.00 C ATOM 133 O GLU A 21 -2.447 0.051 6.460 1.00 0.00 O ATOM 134 CB GLU A 21 0.555 -1.065 5.540 1.00 0.00 C ATOM 135 CG GLU A 21 2.001 -1.032 6.038 1.00 0.00 C ATOM 136 CD GLU A 21 2.949 -0.959 4.839 1.00 0.00 C ATOM 137 OE1 GLU A 21 2.465 -0.757 3.737 1.00 0.00 O ATOM 138 OE2 GLU A 21 4.142 -1.112 5.043 1.00 0.00 O ATOM 0 H GLU A 21 0.406 -3.133 6.904 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.145 -0.395 7.464 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.408 -1.915 4.874 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.338 -0.166 4.963 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.154 -0.171 6.689 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.214 -1.922 6.630 1.00 0.00 H new ATOM 145 N ILE A 22 -2.377 -1.974 5.604 1.00 0.00 N ATOM 146 CA ILE A 22 -3.776 -1.874 5.103 1.00 0.00 C ATOM 147 C ILE A 22 -4.748 -1.895 6.284 1.00 0.00 C ATOM 148 O ILE A 22 -5.621 -1.058 6.393 1.00 0.00 O ATOM 149 CB ILE A 22 -4.056 -3.057 4.174 1.00 0.00 C ATOM 150 CG1 ILE A 22 -3.212 -2.899 2.908 1.00 0.00 C ATOM 151 CG2 ILE A 22 -5.541 -3.086 3.797 1.00 0.00 C ATOM 152 CD1 ILE A 22 -3.271 -4.180 2.076 1.00 0.00 C ATOM 0 H ILE A 22 -1.908 -2.857 5.401 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.908 -0.941 4.555 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.802 -3.988 4.680 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.578 -2.057 2.320 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.179 -2.677 3.175 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.732 -3.931 3.136 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.144 -3.188 4.700 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.805 -2.159 3.287 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.667 -4.058 1.177 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.884 -5.013 2.663 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.304 -4.384 1.794 1.00 0.00 H new ATOM 164 N MET A 23 -4.621 -2.858 7.156 1.00 0.00 N ATOM 165 CA MET A 23 -5.545 -2.965 8.320 1.00 0.00 C ATOM 166 C MET A 23 -5.804 -1.598 8.963 1.00 0.00 C ATOM 167 O MET A 23 -6.862 -1.361 9.512 1.00 0.00 O ATOM 168 CB MET A 23 -4.889 -3.892 9.350 1.00 0.00 C ATOM 169 CG MET A 23 -4.998 -5.358 8.892 1.00 0.00 C ATOM 170 SD MET A 23 -6.529 -6.075 9.540 1.00 0.00 S ATOM 171 CE MET A 23 -6.035 -6.196 11.284 1.00 0.00 C ATOM 0 H MET A 23 -3.907 -3.584 7.110 1.00 0.00 H new ATOM 0 HA MET A 23 -6.504 -3.357 7.982 1.00 0.00 H new ATOM 0 HB2 MET A 23 -3.841 -3.621 9.479 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.372 -3.770 10.320 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.990 -5.412 7.803 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.138 -5.927 9.246 1.00 0.00 H new ATOM 0 HE1 MET A 23 -6.057 -7.240 11.597 1.00 0.00 H new ATOM 0 HE2 MET A 23 -5.026 -5.802 11.404 1.00 0.00 H new ATOM 0 HE3 MET A 23 -6.725 -5.618 11.899 1.00 0.00 H new ATOM 181 N ALA A 24 -4.861 -0.701 8.917 1.00 0.00 N ATOM 182 CA ALA A 24 -5.090 0.631 9.549 1.00 0.00 C ATOM 183 C ALA A 24 -5.919 1.510 8.610 1.00 0.00 C ATOM 184 O ALA A 24 -6.332 2.596 8.966 1.00 0.00 O ATOM 185 CB ALA A 24 -3.742 1.302 9.837 1.00 0.00 C ATOM 0 H ALA A 24 -3.951 -0.828 8.475 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.632 0.499 10.486 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.911 2.275 10.299 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.161 0.675 10.514 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.194 1.433 8.904 1.00 0.00 H new ATOM 191 N ALA A 25 -6.165 1.055 7.411 1.00 0.00 N ATOM 192 CA ALA A 25 -6.966 1.870 6.456 1.00 0.00 C ATOM 193 C ALA A 25 -8.459 1.693 6.743 1.00 0.00 C ATOM 194 O ALA A 25 -8.967 0.591 6.797 1.00 0.00 O ATOM 195 CB ALA A 25 -6.672 1.408 5.027 1.00 0.00 C ATOM 0 H ALA A 25 -5.846 0.155 7.053 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.699 2.921 6.570 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.257 2.002 4.325 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.611 1.536 4.814 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.939 0.356 4.922 1.00 0.00 H new ATOM 201 N ASP A 26 -9.166 2.775 6.913 1.00 0.00 N ATOM 202 CA ASP A 26 -10.628 2.682 7.178 1.00 0.00 C ATOM 203 C ASP A 26 -11.316 1.977 6.005 1.00 0.00 C ATOM 204 O ASP A 26 -12.226 1.193 6.185 1.00 0.00 O ATOM 205 CB ASP A 26 -11.205 4.091 7.353 1.00 0.00 C ATOM 206 CG ASP A 26 -10.733 4.673 8.688 1.00 0.00 C ATOM 207 OD1 ASP A 26 -10.346 3.897 9.547 1.00 0.00 O ATOM 208 OD2 ASP A 26 -10.772 5.884 8.831 1.00 0.00 O ATOM 0 H ASP A 26 -8.792 3.723 6.880 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.800 2.109 8.089 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.885 4.731 6.531 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.294 4.056 7.324 1.00 0.00 H new ATOM 213 N GLY A 27 -10.895 2.263 4.803 1.00 0.00 N ATOM 214 CA GLY A 27 -11.526 1.625 3.610 1.00 0.00 C ATOM 215 C GLY A 27 -11.461 0.097 3.717 1.00 0.00 C ATOM 216 O GLY A 27 -12.168 -0.604 3.024 1.00 0.00 O ATOM 0 H GLY A 27 -10.138 2.914 4.594 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -12.565 1.945 3.526 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.017 1.953 2.704 1.00 0.00 H new ATOM 220 N MET A 28 -10.620 -0.428 4.575 1.00 0.00 N ATOM 221 CA MET A 28 -10.510 -1.918 4.725 1.00 0.00 C ATOM 222 C MET A 28 -10.605 -2.282 6.213 1.00 0.00 C ATOM 223 O MET A 28 -9.606 -2.513 6.866 1.00 0.00 O ATOM 224 CB MET A 28 -9.161 -2.387 4.172 1.00 0.00 C ATOM 225 CG MET A 28 -9.043 -2.006 2.694 1.00 0.00 C ATOM 226 SD MET A 28 -8.628 -0.251 2.549 1.00 0.00 S ATOM 227 CE MET A 28 -7.982 -0.321 0.860 1.00 0.00 C ATOM 0 H MET A 28 -10.002 0.111 5.181 1.00 0.00 H new ATOM 0 HA MET A 28 -11.316 -2.403 4.175 1.00 0.00 H new ATOM 0 HB2 MET A 28 -8.348 -1.934 4.739 1.00 0.00 H new ATOM 0 HB3 MET A 28 -9.067 -3.467 4.287 1.00 0.00 H new ATOM 0 HG2 MET A 28 -8.276 -2.612 2.212 1.00 0.00 H new ATOM 0 HG3 MET A 28 -9.982 -2.212 2.179 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.659 0.674 0.553 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.135 -1.006 0.823 1.00 0.00 H new ATOM 0 HE3 MET A 28 -8.763 -0.673 0.186 1.00 0.00 H new ATOM 237 N PRO A 29 -11.802 -2.321 6.752 1.00 0.00 N ATOM 238 CA PRO A 29 -12.034 -2.645 8.189 1.00 0.00 C ATOM 239 C PRO A 29 -12.072 -4.152 8.456 1.00 0.00 C ATOM 240 O PRO A 29 -12.185 -4.952 7.549 1.00 0.00 O ATOM 241 CB PRO A 29 -13.402 -2.024 8.466 1.00 0.00 C ATOM 242 CG PRO A 29 -14.136 -2.129 7.162 1.00 0.00 C ATOM 243 CD PRO A 29 -13.074 -2.058 6.050 1.00 0.00 C ATOM 0 HA PRO A 29 -11.234 -2.268 8.825 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -13.926 -2.557 9.260 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -13.309 -0.986 8.786 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -14.693 -3.064 7.106 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -14.859 -1.320 7.059 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -13.261 -2.798 5.272 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -13.068 -1.081 5.566 1.00 0.00 H new ATOM 251 N GLY A 30 -11.967 -4.539 9.701 1.00 0.00 N ATOM 252 CA GLY A 30 -11.983 -5.988 10.054 1.00 0.00 C ATOM 253 C GLY A 30 -10.551 -6.426 10.339 1.00 0.00 C ATOM 254 O GLY A 30 -9.609 -5.714 10.049 1.00 0.00 O ATOM 0 H GLY A 30 -11.870 -3.906 10.495 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -12.613 -6.159 10.926 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -12.404 -6.574 9.237 1.00 0.00 H new ATOM 258 N SER A 31 -10.368 -7.577 10.913 1.00 0.00 N ATOM 259 CA SER A 31 -8.986 -8.041 11.222 1.00 0.00 C ATOM 260 C SER A 31 -8.279 -8.420 9.925 1.00 0.00 C ATOM 261 O SER A 31 -8.739 -8.111 8.843 1.00 0.00 O ATOM 262 CB SER A 31 -9.054 -9.266 12.133 1.00 0.00 C ATOM 263 OG SER A 31 -9.359 -10.413 11.352 1.00 0.00 O ATOM 0 H SER A 31 -11.113 -8.219 11.183 1.00 0.00 H new ATOM 0 HA SER A 31 -8.437 -7.243 11.721 1.00 0.00 H new ATOM 0 HB2 SER A 31 -8.103 -9.404 12.648 1.00 0.00 H new ATOM 0 HB3 SER A 31 -9.814 -9.121 12.901 1.00 0.00 H new ATOM 0 HG SER A 31 -9.402 -11.202 11.932 1.00 0.00 H new ATOM 269 N VAL A 32 -7.156 -9.077 10.017 1.00 0.00 N ATOM 270 CA VAL A 32 -6.427 -9.453 8.778 1.00 0.00 C ATOM 271 C VAL A 32 -7.364 -10.279 7.894 1.00 0.00 C ATOM 272 O VAL A 32 -7.509 -10.019 6.717 1.00 0.00 O ATOM 273 CB VAL A 32 -5.189 -10.281 9.142 1.00 0.00 C ATOM 274 CG1 VAL A 32 -4.512 -10.779 7.867 1.00 0.00 C ATOM 275 CG2 VAL A 32 -4.207 -9.412 9.933 1.00 0.00 C ATOM 0 H VAL A 32 -6.716 -9.367 10.890 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.107 -8.558 8.244 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.492 -11.134 9.749 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.632 -11.367 8.128 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -5.209 -11.399 7.303 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.211 -9.927 7.258 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -3.327 -10.001 10.192 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.907 -8.558 9.326 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -4.688 -9.058 10.845 1.00 0.00 H new ATOM 285 N ALA A 33 -8.013 -11.264 8.452 1.00 0.00 N ATOM 286 CA ALA A 33 -8.950 -12.095 7.645 1.00 0.00 C ATOM 287 C ALA A 33 -10.061 -11.210 7.067 1.00 0.00 C ATOM 288 O ALA A 33 -10.481 -11.381 5.942 1.00 0.00 O ATOM 289 CB ALA A 33 -9.576 -13.165 8.542 1.00 0.00 C ATOM 0 H ALA A 33 -7.934 -11.529 9.434 1.00 0.00 H new ATOM 0 HA ALA A 33 -8.402 -12.568 6.830 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.263 -13.775 7.955 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -8.791 -13.798 8.956 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -10.121 -12.685 9.355 1.00 0.00 H new ATOM 295 N GLY A 34 -10.554 -10.272 7.832 1.00 0.00 N ATOM 296 CA GLY A 34 -11.648 -9.397 7.316 1.00 0.00 C ATOM 297 C GLY A 34 -11.172 -8.684 6.050 1.00 0.00 C ATOM 298 O GLY A 34 -11.907 -8.547 5.092 1.00 0.00 O ATOM 0 H GLY A 34 -10.249 -10.074 8.785 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -12.534 -9.993 7.100 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -11.932 -8.666 8.073 1.00 0.00 H new ATOM 302 N VAL A 35 -9.945 -8.245 6.029 1.00 0.00 N ATOM 303 CA VAL A 35 -9.426 -7.562 4.812 1.00 0.00 C ATOM 304 C VAL A 35 -9.474 -8.550 3.646 1.00 0.00 C ATOM 305 O VAL A 35 -9.839 -8.211 2.537 1.00 0.00 O ATOM 306 CB VAL A 35 -7.978 -7.128 5.058 1.00 0.00 C ATOM 307 CG1 VAL A 35 -7.344 -6.658 3.745 1.00 0.00 C ATOM 308 CG2 VAL A 35 -7.962 -5.983 6.073 1.00 0.00 C ATOM 0 H VAL A 35 -9.281 -8.329 6.799 1.00 0.00 H new ATOM 0 HA VAL A 35 -10.030 -6.684 4.582 1.00 0.00 H new ATOM 0 HB VAL A 35 -7.408 -7.972 5.446 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -6.314 -6.351 3.928 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -7.357 -7.474 3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -7.910 -5.814 3.349 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.933 -5.670 6.252 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -8.534 -5.142 5.682 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -8.407 -6.320 7.009 1.00 0.00 H new ATOM 318 N HIS A 36 -9.110 -9.774 3.901 1.00 0.00 N ATOM 319 CA HIS A 36 -9.131 -10.806 2.831 1.00 0.00 C ATOM 320 C HIS A 36 -10.560 -10.990 2.315 1.00 0.00 C ATOM 321 O HIS A 36 -10.782 -11.193 1.136 1.00 0.00 O ATOM 322 CB HIS A 36 -8.611 -12.130 3.397 1.00 0.00 C ATOM 323 CG HIS A 36 -7.124 -12.041 3.601 1.00 0.00 C ATOM 324 ND1 HIS A 36 -6.545 -11.168 4.509 1.00 0.00 N ATOM 325 CD2 HIS A 36 -6.088 -12.718 3.022 1.00 0.00 C ATOM 326 CE1 HIS A 36 -5.212 -11.347 4.446 1.00 0.00 C ATOM 327 NE2 HIS A 36 -4.880 -12.283 3.555 1.00 0.00 N ATOM 0 H HIS A 36 -8.796 -10.106 4.813 1.00 0.00 H new ATOM 0 HA HIS A 36 -8.495 -10.487 2.006 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -9.105 -12.352 4.343 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -8.847 -12.947 2.715 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -7.038 -10.511 5.114 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -6.192 -13.479 2.262 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -4.498 -10.800 5.044 1.00 0.00 H new ATOM 335 N TYR A 37 -11.533 -10.940 3.184 1.00 0.00 N ATOM 336 CA TYR A 37 -12.938 -11.138 2.732 1.00 0.00 C ATOM 337 C TYR A 37 -13.308 -10.068 1.703 1.00 0.00 C ATOM 338 O TYR A 37 -13.815 -10.370 0.641 1.00 0.00 O ATOM 339 CB TYR A 37 -13.886 -11.035 3.930 1.00 0.00 C ATOM 340 CG TYR A 37 -15.294 -11.360 3.486 1.00 0.00 C ATOM 341 CD1 TYR A 37 -15.749 -12.683 3.527 1.00 0.00 C ATOM 342 CD2 TYR A 37 -16.145 -10.341 3.036 1.00 0.00 C ATOM 343 CE1 TYR A 37 -17.052 -12.989 3.119 1.00 0.00 C ATOM 344 CE2 TYR A 37 -17.449 -10.648 2.627 1.00 0.00 C ATOM 345 CZ TYR A 37 -17.903 -11.973 2.669 1.00 0.00 C ATOM 346 OH TYR A 37 -19.187 -12.276 2.267 1.00 0.00 O ATOM 0 H TYR A 37 -11.416 -10.771 4.183 1.00 0.00 H new ATOM 0 HA TYR A 37 -13.029 -12.125 2.278 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -13.573 -11.723 4.716 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -13.849 -10.031 4.352 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -15.094 -13.468 3.874 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -15.795 -9.320 3.005 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -17.401 -14.010 3.151 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -18.105 -9.863 2.279 1.00 0.00 H new ATOM 0 HH TYR A 37 -19.644 -11.456 1.985 1.00 0.00 H new ATOM 356 N ARG A 38 -13.061 -8.821 1.998 1.00 0.00 N ATOM 357 CA ARG A 38 -13.406 -7.754 1.015 1.00 0.00 C ATOM 358 C ARG A 38 -12.581 -7.942 -0.265 1.00 0.00 C ATOM 359 O ARG A 38 -13.104 -7.912 -1.361 1.00 0.00 O ATOM 360 CB ARG A 38 -13.111 -6.375 1.615 1.00 0.00 C ATOM 361 CG ARG A 38 -13.474 -5.299 0.586 1.00 0.00 C ATOM 362 CD ARG A 38 -13.408 -3.910 1.224 1.00 0.00 C ATOM 363 NE ARG A 38 -13.525 -2.883 0.150 1.00 0.00 N ATOM 364 CZ ARG A 38 -13.812 -1.644 0.445 1.00 0.00 C ATOM 365 NH1 ARG A 38 -14.029 -1.297 1.683 1.00 0.00 N ATOM 366 NH2 ARG A 38 -13.890 -0.753 -0.505 1.00 0.00 N ATOM 0 H ARG A 38 -12.639 -8.496 2.868 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.467 -7.822 0.776 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -13.686 -6.231 2.530 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -12.058 -6.299 1.885 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -12.790 -5.350 -0.261 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -14.476 -5.481 0.198 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -14.212 -3.790 1.951 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -12.469 -3.787 1.764 1.00 0.00 H new ATOM 0 HE ARG A 38 -13.380 -3.150 -0.824 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -13.975 -1.995 2.425 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -14.253 -0.328 1.909 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -13.727 -1.025 -1.474 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -14.114 0.216 -0.278 1.00 0.00 H new ATOM 380 N ALA A 39 -11.291 -8.110 -0.133 1.00 0.00 N ATOM 381 CA ALA A 39 -10.423 -8.274 -1.338 1.00 0.00 C ATOM 382 C ALA A 39 -10.664 -9.635 -1.997 1.00 0.00 C ATOM 383 O ALA A 39 -10.017 -9.983 -2.965 1.00 0.00 O ATOM 384 CB ALA A 39 -8.953 -8.160 -0.930 1.00 0.00 C ATOM 0 H ALA A 39 -10.799 -8.141 0.760 1.00 0.00 H new ATOM 0 HA ALA A 39 -10.671 -7.490 -2.053 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.321 -8.280 -1.810 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.774 -7.181 -0.485 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.716 -8.938 -0.204 1.00 0.00 H new ATOM 390 N ASN A 40 -11.596 -10.402 -1.504 1.00 0.00 N ATOM 391 CA ASN A 40 -11.869 -11.722 -2.138 1.00 0.00 C ATOM 392 C ASN A 40 -12.528 -11.488 -3.500 1.00 0.00 C ATOM 393 O ASN A 40 -12.223 -12.145 -4.476 1.00 0.00 O ATOM 394 CB ASN A 40 -12.810 -12.535 -1.244 1.00 0.00 C ATOM 395 CG ASN A 40 -13.025 -13.923 -1.850 1.00 0.00 C ATOM 396 OD1 ASN A 40 -13.937 -14.126 -2.626 1.00 0.00 O ATOM 397 ND2 ASN A 40 -12.219 -14.897 -1.524 1.00 0.00 N ATOM 0 H ASN A 40 -12.176 -10.175 -0.696 1.00 0.00 H new ATOM 0 HA ASN A 40 -10.937 -12.272 -2.268 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.388 -12.626 -0.243 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -13.765 -12.020 -1.142 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -12.356 -15.827 -1.921 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -11.453 -14.728 -0.872 1.00 0.00 H new ATOM 404 N VAL A 41 -13.430 -10.544 -3.566 1.00 0.00 N ATOM 405 CA VAL A 41 -14.116 -10.245 -4.856 1.00 0.00 C ATOM 406 C VAL A 41 -13.126 -9.591 -5.825 1.00 0.00 C ATOM 407 O VAL A 41 -13.046 -9.946 -6.984 1.00 0.00 O ATOM 408 CB VAL A 41 -15.285 -9.289 -4.595 1.00 0.00 C ATOM 409 CG1 VAL A 41 -15.878 -8.807 -5.923 1.00 0.00 C ATOM 410 CG2 VAL A 41 -16.364 -10.018 -3.792 1.00 0.00 C ATOM 0 H VAL A 41 -13.722 -9.965 -2.778 1.00 0.00 H new ATOM 0 HA VAL A 41 -14.490 -11.170 -5.294 1.00 0.00 H new ATOM 0 HB VAL A 41 -14.924 -8.427 -4.033 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -16.708 -8.128 -5.726 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -15.111 -8.286 -6.496 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -16.237 -9.664 -6.493 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -17.197 -9.341 -3.604 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -16.717 -10.881 -4.357 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -15.947 -10.352 -2.842 1.00 0.00 H new ATOM 420 N GLN A 42 -12.378 -8.627 -5.358 1.00 0.00 N ATOM 421 CA GLN A 42 -11.402 -7.935 -6.248 1.00 0.00 C ATOM 422 C GLN A 42 -10.203 -8.851 -6.509 1.00 0.00 C ATOM 423 O GLN A 42 -9.774 -9.591 -5.645 1.00 0.00 O ATOM 424 CB GLN A 42 -10.937 -6.641 -5.575 1.00 0.00 C ATOM 425 CG GLN A 42 -12.110 -5.658 -5.508 1.00 0.00 C ATOM 426 CD GLN A 42 -12.447 -5.163 -6.918 1.00 0.00 C ATOM 427 OE1 GLN A 42 -11.619 -4.572 -7.581 1.00 0.00 O ATOM 428 NE2 GLN A 42 -13.639 -5.381 -7.406 1.00 0.00 N ATOM 0 H GLN A 42 -12.401 -8.289 -4.396 1.00 0.00 H new ATOM 0 HA GLN A 42 -11.877 -7.697 -7.200 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -10.566 -6.852 -4.572 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -10.111 -6.202 -6.135 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -12.979 -6.143 -5.065 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -11.854 -4.814 -4.867 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -14.335 -5.877 -6.850 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -13.874 -5.055 -8.344 1.00 0.00 H new ATOM 437 N GLY A 43 -9.668 -8.818 -7.703 1.00 0.00 N ATOM 438 CA GLY A 43 -8.505 -9.696 -8.033 1.00 0.00 C ATOM 439 C GLY A 43 -7.194 -9.016 -7.631 1.00 0.00 C ATOM 440 O GLY A 43 -6.299 -8.854 -8.435 1.00 0.00 O ATOM 0 H GLY A 43 -9.987 -8.220 -8.465 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -8.602 -10.650 -7.514 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -8.497 -9.914 -9.101 1.00 0.00 H new ATOM 444 N TRP A 44 -7.068 -8.630 -6.392 1.00 0.00 N ATOM 445 CA TRP A 44 -5.808 -7.974 -5.942 1.00 0.00 C ATOM 446 C TRP A 44 -4.640 -8.953 -6.100 1.00 0.00 C ATOM 447 O TRP A 44 -4.786 -10.141 -5.896 1.00 0.00 O ATOM 448 CB TRP A 44 -5.927 -7.600 -4.461 1.00 0.00 C ATOM 449 CG TRP A 44 -6.804 -6.403 -4.282 1.00 0.00 C ATOM 450 CD1 TRP A 44 -7.632 -5.876 -5.216 1.00 0.00 C ATOM 451 CD2 TRP A 44 -6.943 -5.573 -3.098 1.00 0.00 C ATOM 452 NE1 TRP A 44 -8.273 -4.776 -4.671 1.00 0.00 N ATOM 453 CE2 TRP A 44 -7.879 -4.548 -3.366 1.00 0.00 C ATOM 454 CE3 TRP A 44 -6.348 -5.614 -1.826 1.00 0.00 C ATOM 455 CZ2 TRP A 44 -8.214 -3.596 -2.402 1.00 0.00 C ATOM 456 CZ3 TRP A 44 -6.679 -4.662 -0.855 1.00 0.00 C ATOM 457 CH2 TRP A 44 -7.611 -3.653 -1.141 1.00 0.00 C ATOM 0 H TRP A 44 -7.782 -8.740 -5.672 1.00 0.00 H new ATOM 0 HA TRP A 44 -5.636 -7.081 -6.543 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -6.335 -8.442 -3.901 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -4.937 -7.395 -4.053 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -7.769 -6.252 -6.219 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -8.953 -4.204 -5.172 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -5.629 -6.386 -1.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -8.933 -2.822 -2.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -6.215 -4.704 0.119 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -7.863 -2.921 -0.388 1.00 0.00 H new ATOM 468 N THR A 45 -3.477 -8.464 -6.438 1.00 0.00 N ATOM 469 CA THR A 45 -2.306 -9.375 -6.573 1.00 0.00 C ATOM 470 C THR A 45 -1.884 -9.799 -5.175 1.00 0.00 C ATOM 471 O THR A 45 -1.728 -8.975 -4.296 1.00 0.00 O ATOM 472 CB THR A 45 -1.143 -8.642 -7.243 1.00 0.00 C ATOM 473 OG1 THR A 45 -1.575 -8.097 -8.481 1.00 0.00 O ATOM 474 CG2 THR A 45 0.016 -9.613 -7.482 1.00 0.00 C ATOM 0 H THR A 45 -3.289 -7.479 -6.625 1.00 0.00 H new ATOM 0 HA THR A 45 -2.574 -10.239 -7.181 1.00 0.00 H new ATOM 0 HB THR A 45 -0.804 -7.836 -6.592 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.830 -7.626 -8.909 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.841 -9.084 -7.959 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.350 -10.022 -6.529 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.317 -10.425 -8.128 1.00 0.00 H new ATOM 482 N LYS A 46 -1.715 -11.076 -4.954 1.00 0.00 N ATOM 483 CA LYS A 46 -1.320 -11.565 -3.597 1.00 0.00 C ATOM 484 C LYS A 46 -0.088 -12.459 -3.724 1.00 0.00 C ATOM 485 O LYS A 46 0.019 -13.257 -4.633 1.00 0.00 O ATOM 486 CB LYS A 46 -2.481 -12.383 -3.027 1.00 0.00 C ATOM 487 CG LYS A 46 -3.725 -11.492 -2.929 1.00 0.00 C ATOM 488 CD LYS A 46 -4.908 -12.288 -2.360 1.00 0.00 C ATOM 489 CE LYS A 46 -5.255 -13.464 -3.280 1.00 0.00 C ATOM 490 NZ LYS A 46 -6.675 -13.858 -3.055 1.00 0.00 N ATOM 0 H LYS A 46 -1.834 -11.806 -5.657 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.091 -10.725 -2.942 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.684 -13.243 -3.666 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.219 -12.772 -2.043 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.516 -10.633 -2.292 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.980 -11.103 -3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.660 -12.658 -1.365 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.774 -11.636 -2.251 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.103 -13.183 -4.322 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.594 -14.307 -3.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.917 -14.656 -3.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.804 -14.141 -2.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.297 -13.052 -3.269 1.00 0.00 H new ATOM 504 N ARG A 47 0.843 -12.338 -2.812 1.00 0.00 N ATOM 505 CA ARG A 47 2.075 -13.189 -2.871 1.00 0.00 C ATOM 506 C ARG A 47 2.451 -13.614 -1.451 1.00 0.00 C ATOM 507 O ARG A 47 2.603 -12.796 -0.566 1.00 0.00 O ATOM 508 CB ARG A 47 3.213 -12.380 -3.500 1.00 0.00 C ATOM 509 CG ARG A 47 3.560 -11.186 -2.599 1.00 0.00 C ATOM 510 CD ARG A 47 4.294 -10.113 -3.409 1.00 0.00 C ATOM 511 NE ARG A 47 5.264 -10.754 -4.358 1.00 0.00 N ATOM 512 CZ ARG A 47 6.199 -11.561 -3.941 1.00 0.00 C ATOM 513 NH1 ARG A 47 6.413 -11.725 -2.664 1.00 0.00 N ATOM 514 NH2 ARG A 47 6.960 -12.173 -4.807 1.00 0.00 N ATOM 0 H ARG A 47 0.805 -11.687 -2.028 1.00 0.00 H new ATOM 0 HA ARG A 47 1.894 -14.077 -3.476 1.00 0.00 H new ATOM 0 HB2 ARG A 47 4.090 -13.013 -3.635 1.00 0.00 H new ATOM 0 HB3 ARG A 47 2.918 -12.028 -4.489 1.00 0.00 H new ATOM 0 HG2 ARG A 47 2.650 -10.769 -2.168 1.00 0.00 H new ATOM 0 HG3 ARG A 47 4.184 -11.516 -1.768 1.00 0.00 H new ATOM 0 HD2 ARG A 47 3.575 -9.511 -3.964 1.00 0.00 H new ATOM 0 HD3 ARG A 47 4.824 -9.438 -2.737 1.00 0.00 H new ATOM 0 HE ARG A 47 5.190 -10.553 -5.355 1.00 0.00 H new ATOM 0 HH11 ARG A 47 5.846 -11.220 -1.983 1.00 0.00 H new ATOM 0 HH12 ARG A 47 7.147 -12.359 -2.347 1.00 0.00 H new ATOM 0 HH21 ARG A 47 6.822 -12.019 -5.806 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.693 -12.805 -4.485 1.00 0.00 H new ATOM 678 N VAL A 58 2.022 -12.088 3.687 1.00 0.00 N ATOM 679 CA VAL A 58 1.286 -11.864 2.401 1.00 0.00 C ATOM 680 C VAL A 58 1.241 -10.366 2.103 1.00 0.00 C ATOM 681 O VAL A 58 1.114 -9.553 2.995 1.00 0.00 O ATOM 682 CB VAL A 58 -0.140 -12.409 2.534 1.00 0.00 C ATOM 683 CG1 VAL A 58 -0.907 -11.591 3.574 1.00 0.00 C ATOM 684 CG2 VAL A 58 -0.858 -12.319 1.182 1.00 0.00 C ATOM 0 HA VAL A 58 1.795 -12.380 1.587 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.097 -13.451 2.851 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -1.921 -11.980 3.667 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -0.401 -11.661 4.537 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.946 -10.548 3.260 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -1.871 -12.708 1.282 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -0.898 -11.278 0.860 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -0.315 -12.907 0.442 1.00 0.00 H new ATOM 694 N GLU A 59 1.358 -9.997 0.851 1.00 0.00 N ATOM 695 CA GLU A 59 1.337 -8.547 0.476 1.00 0.00 C ATOM 696 C GLU A 59 0.324 -8.317 -0.649 1.00 0.00 C ATOM 697 O GLU A 59 0.016 -9.214 -1.415 1.00 0.00 O ATOM 698 CB GLU A 59 2.725 -8.134 -0.017 1.00 0.00 C ATOM 699 CG GLU A 59 3.734 -8.235 1.131 1.00 0.00 C ATOM 700 CD GLU A 59 4.090 -9.702 1.383 1.00 0.00 C ATOM 701 OE1 GLU A 59 3.714 -10.532 0.572 1.00 0.00 O ATOM 702 OE2 GLU A 59 4.736 -9.970 2.383 1.00 0.00 O ATOM 0 H GLU A 59 1.468 -10.641 0.068 1.00 0.00 H new ATOM 0 HA GLU A 59 1.056 -7.955 1.347 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.034 -8.776 -0.842 1.00 0.00 H new ATOM 0 HB3 GLU A 59 2.696 -7.114 -0.400 1.00 0.00 H new ATOM 0 HG2 GLU A 59 4.634 -7.670 0.887 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.315 -7.793 2.035 1.00 0.00 H new ATOM 709 N TYR A 60 -0.190 -7.112 -0.747 1.00 0.00 N ATOM 710 CA TYR A 60 -1.187 -6.774 -1.812 1.00 0.00 C ATOM 711 C TYR A 60 -0.646 -5.607 -2.645 1.00 0.00 C ATOM 712 O TYR A 60 -0.135 -4.645 -2.108 1.00 0.00 O ATOM 713 CB TYR A 60 -2.490 -6.328 -1.151 1.00 0.00 C ATOM 714 CG TYR A 60 -3.081 -7.462 -0.350 1.00 0.00 C ATOM 715 CD1 TYR A 60 -2.735 -7.622 0.998 1.00 0.00 C ATOM 716 CD2 TYR A 60 -3.985 -8.344 -0.949 1.00 0.00 C ATOM 717 CE1 TYR A 60 -3.296 -8.664 1.744 1.00 0.00 C ATOM 718 CE2 TYR A 60 -4.543 -9.386 -0.204 1.00 0.00 C ATOM 719 CZ TYR A 60 -4.200 -9.546 1.143 1.00 0.00 C ATOM 720 OH TYR A 60 -4.754 -10.572 1.875 1.00 0.00 O ATOM 0 H TYR A 60 0.044 -6.339 -0.124 1.00 0.00 H new ATOM 0 HA TYR A 60 -1.362 -7.645 -2.444 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -2.303 -5.473 -0.502 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -3.199 -6.002 -1.912 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -2.036 -6.941 1.461 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -4.252 -8.220 -1.988 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -3.031 -8.787 2.784 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -5.240 -10.068 -0.668 1.00 0.00 H new ATOM 0 HH TYR A 60 -4.041 -11.090 2.304 1.00 0.00 H new ATOM 730 N ASP A 61 -0.762 -5.664 -3.948 1.00 0.00 N ATOM 731 CA ASP A 61 -0.255 -4.529 -4.784 1.00 0.00 C ATOM 732 C ASP A 61 -1.337 -3.446 -4.872 1.00 0.00 C ATOM 733 O ASP A 61 -2.418 -3.671 -5.376 1.00 0.00 O ATOM 734 CB ASP A 61 0.109 -5.028 -6.190 1.00 0.00 C ATOM 735 CG ASP A 61 -1.155 -5.351 -6.989 1.00 0.00 C ATOM 736 OD1 ASP A 61 -2.131 -5.763 -6.382 1.00 0.00 O ATOM 737 OD2 ASP A 61 -1.117 -5.198 -8.197 1.00 0.00 O ATOM 0 H ASP A 61 -1.180 -6.437 -4.466 1.00 0.00 H new ATOM 0 HA ASP A 61 0.640 -4.111 -4.324 1.00 0.00 H new ATOM 0 HB2 ASP A 61 0.692 -4.269 -6.712 1.00 0.00 H new ATOM 0 HB3 ASP A 61 0.736 -5.916 -6.116 1.00 0.00 H new ATOM 742 N VAL A 62 -1.060 -2.277 -4.368 1.00 0.00 N ATOM 743 CA VAL A 62 -2.069 -1.179 -4.401 1.00 0.00 C ATOM 744 C VAL A 62 -2.333 -0.708 -5.838 1.00 0.00 C ATOM 745 O VAL A 62 -3.332 -0.076 -6.115 1.00 0.00 O ATOM 746 CB VAL A 62 -1.552 -0.005 -3.567 1.00 0.00 C ATOM 747 CG1 VAL A 62 -2.644 1.061 -3.460 1.00 0.00 C ATOM 748 CG2 VAL A 62 -1.174 -0.501 -2.161 1.00 0.00 C ATOM 0 H VAL A 62 -0.172 -2.032 -3.931 1.00 0.00 H new ATOM 0 HA VAL A 62 -3.006 -1.555 -3.991 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.672 0.424 -4.046 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -2.278 1.899 -2.866 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -2.909 1.412 -4.457 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -3.524 0.633 -2.980 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.806 0.335 -1.567 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -2.052 -0.930 -1.678 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.396 -1.260 -2.240 1.00 0.00 H new ATOM 758 N MET A 63 -1.442 -0.979 -6.749 1.00 0.00 N ATOM 759 CA MET A 63 -1.647 -0.506 -8.152 1.00 0.00 C ATOM 760 C MET A 63 -2.747 -1.317 -8.847 1.00 0.00 C ATOM 761 O MET A 63 -3.004 -1.129 -10.020 1.00 0.00 O ATOM 762 CB MET A 63 -0.343 -0.652 -8.938 1.00 0.00 C ATOM 763 CG MET A 63 0.678 0.370 -8.432 1.00 0.00 C ATOM 764 SD MET A 63 2.168 0.297 -9.456 1.00 0.00 S ATOM 765 CE MET A 63 1.618 1.436 -10.753 1.00 0.00 C ATOM 0 H MET A 63 -0.583 -1.505 -6.587 1.00 0.00 H new ATOM 0 HA MET A 63 -1.950 0.541 -8.120 1.00 0.00 H new ATOM 0 HB2 MET A 63 0.051 -1.662 -8.824 1.00 0.00 H new ATOM 0 HB3 MET A 63 -0.528 -0.500 -10.001 1.00 0.00 H new ATOM 0 HG2 MET A 63 0.251 1.372 -8.464 1.00 0.00 H new ATOM 0 HG3 MET A 63 0.929 0.164 -7.392 1.00 0.00 H new ATOM 0 HE1 MET A 63 2.409 1.552 -11.494 1.00 0.00 H new ATOM 0 HE2 MET A 63 0.725 1.036 -11.234 1.00 0.00 H new ATOM 0 HE3 MET A 63 1.389 2.406 -10.312 1.00 0.00 H new ATOM 775 N SER A 64 -3.394 -2.219 -8.147 1.00 0.00 N ATOM 776 CA SER A 64 -4.475 -3.044 -8.785 1.00 0.00 C ATOM 777 C SER A 64 -5.857 -2.618 -8.277 1.00 0.00 C ATOM 778 O SER A 64 -6.863 -2.911 -8.894 1.00 0.00 O ATOM 779 CB SER A 64 -4.256 -4.515 -8.436 1.00 0.00 C ATOM 780 OG SER A 64 -4.233 -4.664 -7.022 1.00 0.00 O ATOM 0 H SER A 64 -3.222 -2.421 -7.162 1.00 0.00 H new ATOM 0 HA SER A 64 -4.433 -2.895 -9.864 1.00 0.00 H new ATOM 0 HB2 SER A 64 -5.051 -5.125 -8.865 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.318 -4.867 -8.866 1.00 0.00 H new ATOM 0 HG SER A 64 -3.339 -4.445 -6.684 1.00 0.00 H new ATOM 786 N MET A 65 -5.931 -1.927 -7.171 1.00 0.00 N ATOM 787 CA MET A 65 -7.265 -1.493 -6.655 1.00 0.00 C ATOM 788 C MET A 65 -7.708 -0.211 -7.382 1.00 0.00 C ATOM 789 O MET A 65 -6.883 0.584 -7.787 1.00 0.00 O ATOM 790 CB MET A 65 -7.167 -1.231 -5.148 1.00 0.00 C ATOM 791 CG MET A 65 -5.969 -0.324 -4.846 1.00 0.00 C ATOM 792 SD MET A 65 -6.236 0.514 -3.259 1.00 0.00 S ATOM 793 CE MET A 65 -5.985 -0.907 -2.158 1.00 0.00 C ATOM 0 H MET A 65 -5.131 -1.645 -6.604 1.00 0.00 H new ATOM 0 HA MET A 65 -8.000 -2.277 -6.837 1.00 0.00 H new ATOM 0 HB2 MET A 65 -8.085 -0.764 -4.792 1.00 0.00 H new ATOM 0 HB3 MET A 65 -7.062 -2.175 -4.613 1.00 0.00 H new ATOM 0 HG2 MET A 65 -5.052 -0.913 -4.810 1.00 0.00 H new ATOM 0 HG3 MET A 65 -5.845 0.410 -5.642 1.00 0.00 H new ATOM 0 HE1 MET A 65 -6.890 -1.081 -1.576 1.00 0.00 H new ATOM 0 HE2 MET A 65 -5.760 -1.793 -2.752 1.00 0.00 H new ATOM 0 HE3 MET A 65 -5.154 -0.702 -1.483 1.00 0.00 H new ATOM 803 N PRO A 66 -8.997 0.002 -7.548 1.00 0.00 N ATOM 804 CA PRO A 66 -9.514 1.223 -8.235 1.00 0.00 C ATOM 805 C PRO A 66 -9.132 2.513 -7.483 1.00 0.00 C ATOM 806 O PRO A 66 -8.310 2.501 -6.589 1.00 0.00 O ATOM 807 CB PRO A 66 -11.042 1.020 -8.285 1.00 0.00 C ATOM 808 CG PRO A 66 -11.346 -0.020 -7.248 1.00 0.00 C ATOM 809 CD PRO A 66 -10.090 -0.884 -7.112 1.00 0.00 C ATOM 0 HA PRO A 66 -9.083 1.345 -9.229 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -11.568 1.951 -8.072 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -11.362 0.692 -9.274 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -11.601 0.445 -6.296 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -12.202 -0.625 -7.546 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -9.946 -1.219 -6.085 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -10.151 -1.777 -7.733 1.00 0.00 H new ATOM 817 N THR A 67 -9.695 3.626 -7.871 1.00 0.00 N ATOM 818 CA THR A 67 -9.341 4.927 -7.221 1.00 0.00 C ATOM 819 C THR A 67 -9.946 5.073 -5.815 1.00 0.00 C ATOM 820 O THR A 67 -9.329 5.639 -4.935 1.00 0.00 O ATOM 821 CB THR A 67 -9.839 6.079 -8.101 1.00 0.00 C ATOM 822 OG1 THR A 67 -9.429 7.315 -7.531 1.00 0.00 O ATOM 823 CG2 THR A 67 -11.366 6.041 -8.193 1.00 0.00 C ATOM 0 H THR A 67 -10.390 3.693 -8.615 1.00 0.00 H new ATOM 0 HA THR A 67 -8.257 4.953 -7.114 1.00 0.00 H new ATOM 0 HB THR A 67 -9.419 5.977 -9.101 1.00 0.00 H new ATOM 0 HG1 THR A 67 -9.744 8.054 -8.092 1.00 0.00 H new ATOM 0 HG21 THR A 67 -11.713 6.862 -8.820 1.00 0.00 H new ATOM 0 HG22 THR A 67 -11.681 5.093 -8.630 1.00 0.00 H new ATOM 0 HG23 THR A 67 -11.793 6.140 -7.195 1.00 0.00 H new ATOM 831 N LYS A 68 -11.154 4.622 -5.592 1.00 0.00 N ATOM 832 CA LYS A 68 -11.767 4.816 -4.239 1.00 0.00 C ATOM 833 C LYS A 68 -10.865 4.244 -3.139 1.00 0.00 C ATOM 834 O LYS A 68 -10.538 4.921 -2.185 1.00 0.00 O ATOM 835 CB LYS A 68 -13.124 4.110 -4.181 1.00 0.00 C ATOM 836 CG LYS A 68 -14.113 4.825 -5.104 1.00 0.00 C ATOM 837 CD LYS A 68 -15.469 4.117 -5.045 1.00 0.00 C ATOM 838 CE LYS A 68 -16.452 4.834 -5.970 1.00 0.00 C ATOM 839 NZ LYS A 68 -15.942 4.768 -7.370 1.00 0.00 N ATOM 0 H LYS A 68 -11.736 4.136 -6.274 1.00 0.00 H new ATOM 0 HA LYS A 68 -11.890 5.886 -4.075 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -13.017 3.068 -4.483 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -13.501 4.108 -3.158 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -14.221 5.867 -4.802 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -13.736 4.827 -6.127 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -15.362 3.075 -5.346 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -15.848 4.116 -4.023 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -17.436 4.369 -5.906 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -16.569 5.873 -5.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -16.731 4.903 -8.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -15.234 5.516 -7.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -15.504 3.839 -7.537 1.00 0.00 H new ATOM 853 N GLU A 69 -10.458 3.014 -3.256 1.00 0.00 N ATOM 854 CA GLU A 69 -9.580 2.424 -2.205 1.00 0.00 C ATOM 855 C GLU A 69 -8.217 3.125 -2.203 1.00 0.00 C ATOM 856 O GLU A 69 -7.622 3.330 -1.164 1.00 0.00 O ATOM 857 CB GLU A 69 -9.398 0.921 -2.454 1.00 0.00 C ATOM 858 CG GLU A 69 -10.659 0.149 -2.033 1.00 0.00 C ATOM 859 CD GLU A 69 -11.787 0.406 -3.034 1.00 0.00 C ATOM 860 OE1 GLU A 69 -11.518 1.013 -4.055 1.00 0.00 O ATOM 861 OE2 GLU A 69 -12.900 -0.014 -2.765 1.00 0.00 O ATOM 0 H GLU A 69 -10.692 2.392 -4.029 1.00 0.00 H new ATOM 0 HA GLU A 69 -10.051 2.566 -1.232 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -9.191 0.744 -3.509 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -8.537 0.555 -1.895 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -10.442 -0.918 -1.982 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -10.969 0.459 -1.035 1.00 0.00 H new ATOM 868 N ARG A 70 -7.706 3.482 -3.352 1.00 0.00 N ATOM 869 CA ARG A 70 -6.372 4.152 -3.384 1.00 0.00 C ATOM 870 C ARG A 70 -6.426 5.449 -2.573 1.00 0.00 C ATOM 871 O ARG A 70 -5.511 5.769 -1.839 1.00 0.00 O ATOM 872 CB ARG A 70 -5.991 4.492 -4.829 1.00 0.00 C ATOM 873 CG ARG A 70 -4.543 4.996 -4.861 1.00 0.00 C ATOM 874 CD ARG A 70 -4.152 5.360 -6.296 1.00 0.00 C ATOM 875 NE ARG A 70 -4.882 6.590 -6.713 1.00 0.00 N ATOM 876 CZ ARG A 70 -4.477 7.266 -7.754 1.00 0.00 C ATOM 877 NH1 ARG A 70 -3.437 6.862 -8.430 1.00 0.00 N ATOM 878 NH2 ARG A 70 -5.109 8.350 -8.113 1.00 0.00 N ATOM 0 H ARG A 70 -8.148 3.341 -4.260 1.00 0.00 H new ATOM 0 HA ARG A 70 -5.631 3.476 -2.957 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -6.097 3.612 -5.463 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -6.663 5.253 -5.226 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.437 5.866 -4.214 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -3.872 4.228 -4.475 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -3.076 5.523 -6.361 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.391 4.537 -6.969 1.00 0.00 H new ATOM 0 HE ARG A 70 -5.697 6.904 -6.186 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -2.940 6.018 -8.145 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -3.121 7.390 -9.243 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -5.919 8.668 -7.580 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -4.793 8.879 -8.926 1.00 0.00 H new ATOM 892 N GLU A 71 -7.486 6.200 -2.694 1.00 0.00 N ATOM 893 CA GLU A 71 -7.584 7.473 -1.923 1.00 0.00 C ATOM 894 C GLU A 71 -7.517 7.176 -0.426 1.00 0.00 C ATOM 895 O GLU A 71 -6.902 7.899 0.331 1.00 0.00 O ATOM 896 CB GLU A 71 -8.903 8.178 -2.247 1.00 0.00 C ATOM 897 CG GLU A 71 -8.860 8.711 -3.681 1.00 0.00 C ATOM 898 CD GLU A 71 -10.180 9.415 -4.002 1.00 0.00 C ATOM 899 OE1 GLU A 71 -11.002 9.527 -3.109 1.00 0.00 O ATOM 900 OE2 GLU A 71 -10.344 9.834 -5.136 1.00 0.00 O ATOM 0 H GLU A 71 -8.286 5.989 -3.291 1.00 0.00 H new ATOM 0 HA GLU A 71 -6.753 8.122 -2.201 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -9.736 7.485 -2.131 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -9.070 8.998 -1.548 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -8.027 9.405 -3.798 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -8.693 7.892 -4.380 1.00 0.00 H new ATOM 907 N GLN A 72 -8.152 6.126 0.011 1.00 0.00 N ATOM 908 CA GLN A 72 -8.125 5.805 1.464 1.00 0.00 C ATOM 909 C GLN A 72 -6.692 5.469 1.888 1.00 0.00 C ATOM 910 O GLN A 72 -6.246 5.856 2.949 1.00 0.00 O ATOM 911 CB GLN A 72 -9.037 4.610 1.746 1.00 0.00 C ATOM 912 CG GLN A 72 -10.499 5.027 1.567 1.00 0.00 C ATOM 913 CD GLN A 72 -10.904 5.988 2.688 1.00 0.00 C ATOM 914 OE1 GLN A 72 -11.390 7.071 2.429 1.00 0.00 O ATOM 915 NE2 GLN A 72 -10.729 5.633 3.931 1.00 0.00 N ATOM 0 H GLN A 72 -8.685 5.480 -0.571 1.00 0.00 H new ATOM 0 HA GLN A 72 -8.478 6.667 2.030 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -8.797 3.789 1.070 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -8.874 4.246 2.760 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.634 5.507 0.598 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -11.142 4.147 1.580 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -10.321 4.724 4.149 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -11.000 6.264 4.685 1.00 0.00 H new ATOM 924 N VAL A 73 -5.963 4.752 1.073 1.00 0.00 N ATOM 925 CA VAL A 73 -4.564 4.406 1.454 1.00 0.00 C ATOM 926 C VAL A 73 -3.692 5.666 1.398 1.00 0.00 C ATOM 927 O VAL A 73 -3.002 5.988 2.342 1.00 0.00 O ATOM 928 CB VAL A 73 -4.014 3.346 0.488 1.00 0.00 C ATOM 929 CG1 VAL A 73 -2.518 3.133 0.742 1.00 0.00 C ATOM 930 CG2 VAL A 73 -4.756 2.026 0.714 1.00 0.00 C ATOM 0 H VAL A 73 -6.273 4.395 0.169 1.00 0.00 H new ATOM 0 HA VAL A 73 -4.551 4.006 2.468 1.00 0.00 H new ATOM 0 HB VAL A 73 -4.159 3.685 -0.538 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -2.136 2.380 0.053 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -1.985 4.071 0.586 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -2.367 2.796 1.768 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -4.370 1.270 0.031 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -4.607 1.696 1.742 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -5.821 2.171 0.530 1.00 0.00 H new ATOM 940 N ILE A 74 -3.719 6.389 0.309 1.00 0.00 N ATOM 941 CA ILE A 74 -2.886 7.626 0.218 1.00 0.00 C ATOM 942 C ILE A 74 -3.303 8.612 1.313 1.00 0.00 C ATOM 943 O ILE A 74 -2.475 9.240 1.941 1.00 0.00 O ATOM 944 CB ILE A 74 -3.067 8.281 -1.159 1.00 0.00 C ATOM 945 CG1 ILE A 74 -2.576 7.334 -2.272 1.00 0.00 C ATOM 946 CG2 ILE A 74 -2.284 9.594 -1.216 1.00 0.00 C ATOM 947 CD1 ILE A 74 -1.114 6.913 -2.038 1.00 0.00 C ATOM 0 H ILE A 74 -4.278 6.179 -0.518 1.00 0.00 H new ATOM 0 HA ILE A 74 -1.838 7.358 0.352 1.00 0.00 H new ATOM 0 HB ILE A 74 -4.127 8.485 -1.313 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -3.211 6.449 -2.307 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -2.665 7.828 -3.239 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -2.416 10.054 -2.195 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -2.652 10.271 -0.444 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -1.226 9.394 -1.049 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -0.795 6.245 -2.838 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -0.478 7.798 -2.028 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -1.033 6.397 -1.081 1.00 0.00 H new ATOM 959 N ALA A 75 -4.577 8.756 1.544 1.00 0.00 N ATOM 960 CA ALA A 75 -5.042 9.703 2.597 1.00 0.00 C ATOM 961 C ALA A 75 -4.482 9.287 3.961 1.00 0.00 C ATOM 962 O ALA A 75 -4.236 10.114 4.815 1.00 0.00 O ATOM 963 CB ALA A 75 -6.572 9.702 2.651 1.00 0.00 C ATOM 0 H ALA A 75 -5.318 8.259 1.049 1.00 0.00 H new ATOM 0 HA ALA A 75 -4.687 10.705 2.355 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -6.909 10.395 3.422 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -6.970 10.012 1.685 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -6.927 8.698 2.885 1.00 0.00 H new ATOM 969 N HIS A 76 -4.295 8.013 4.182 1.00 0.00 N ATOM 970 CA HIS A 76 -3.769 7.559 5.505 1.00 0.00 C ATOM 971 C HIS A 76 -2.349 8.091 5.722 1.00 0.00 C ATOM 972 O HIS A 76 -2.015 8.564 6.790 1.00 0.00 O ATOM 973 CB HIS A 76 -3.746 6.030 5.549 1.00 0.00 C ATOM 974 CG HIS A 76 -3.537 5.575 6.968 1.00 0.00 C ATOM 975 ND1 HIS A 76 -2.478 5.718 7.832 1.00 0.00 N flip ATOM 976 CD2 HIS A 76 -4.509 4.881 7.674 1.00 0.00 C flip ATOM 977 CE1 HIS A 76 -2.784 5.124 9.051 1.00 0.00 C flip ATOM 978 NE2 HIS A 76 -4.018 4.636 8.903 1.00 0.00 N flip ATOM 0 H HIS A 76 -4.482 7.270 3.509 1.00 0.00 H new ATOM 0 HA HIS A 76 -4.418 7.942 6.292 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -4.683 5.630 5.161 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -2.948 5.649 4.912 1.00 0.00 H new ATOM 0 HD1 HIS A 76 -1.600 6.189 7.612 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -5.482 4.591 7.305 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -2.158 5.069 9.929 1.00 0.00 H new ATOM 986 N LEU A 77 -1.507 8.024 4.725 1.00 0.00 N ATOM 987 CA LEU A 77 -0.115 8.533 4.894 1.00 0.00 C ATOM 988 C LEU A 77 -0.156 10.022 5.248 1.00 0.00 C ATOM 989 O LEU A 77 0.475 10.463 6.188 1.00 0.00 O ATOM 990 CB LEU A 77 0.659 8.337 3.582 1.00 0.00 C ATOM 991 CG LEU A 77 1.119 6.871 3.423 1.00 0.00 C ATOM 992 CD1 LEU A 77 2.331 6.578 4.322 1.00 0.00 C ATOM 993 CD2 LEU A 77 -0.020 5.908 3.779 1.00 0.00 C ATOM 0 H LEU A 77 -1.722 7.640 3.805 1.00 0.00 H new ATOM 0 HA LEU A 77 0.381 7.985 5.695 1.00 0.00 H new ATOM 0 HB2 LEU A 77 0.028 8.617 2.738 1.00 0.00 H new ATOM 0 HB3 LEU A 77 1.526 8.998 3.565 1.00 0.00 H new ATOM 0 HG LEU A 77 1.404 6.723 2.381 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.637 5.540 4.193 1.00 0.00 H new ATOM 0 HD12 LEU A 77 3.155 7.236 4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 77 2.061 6.750 5.364 1.00 0.00 H new ATOM 0 HD21 LEU A 77 0.323 4.880 3.661 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -0.326 6.072 4.812 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -0.867 6.086 3.117 1.00 0.00 H new