USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 329 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 20 LYS NZ :NH3+ -129:sc= 0.067 (180deg=0) USER MOD Set 1.2: A 50 TYR OH : rot 150:sc= -0.15 USER MOD Single : A 6 SER OG : rot 180:sc= 0.433 USER MOD Single : A 7 HIS : no HD1:sc= -0.225 K(o=-0.22,f=-2.6!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.303 X(o=0.3,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.704 K(o=0.7,f=-1.6) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.259 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.952! USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0.625! USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00113 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0.106 USER MOD Single : A 44 ASN : amide:sc= -0.0322 K(o=-0.032,f=-1) USER MOD Single : A 47 CYS SG : rot -120:sc= 0.672 USER MOD ----------------------------------------------------------------- ATOM 77 N ALA A 5 -3.202 -1.793 -10.582 1.00 1.49 N ATOM 78 CA ALA A 5 -3.985 -2.881 -9.998 1.00 1.07 C ATOM 79 C ALA A 5 -4.899 -2.440 -8.841 1.00 0.75 C ATOM 80 O ALA A 5 -4.601 -1.473 -8.130 1.00 0.76 O ATOM 81 CB ALA A 5 -2.989 -3.926 -9.484 1.00 1.24 C ATOM 0 HA ALA A 5 -4.648 -3.272 -10.769 1.00 1.07 H new ATOM 0 HB1 ALA A 5 -3.533 -4.759 -9.038 1.00 1.24 H new ATOM 0 HB2 ALA A 5 -2.383 -4.291 -10.314 1.00 1.24 H new ATOM 0 HB3 ALA A 5 -2.341 -3.473 -8.734 1.00 1.24 H new ATOM 87 N SER A 6 -5.974 -3.201 -8.596 1.00 0.65 N ATOM 88 CA SER A 6 -6.775 -3.015 -7.384 1.00 0.63 C ATOM 89 C SER A 6 -5.943 -3.324 -6.139 1.00 0.54 C ATOM 90 O SER A 6 -4.972 -4.082 -6.190 1.00 0.44 O ATOM 91 CB SER A 6 -8.056 -3.858 -7.406 1.00 0.69 C ATOM 92 OG SER A 6 -7.783 -5.219 -7.125 1.00 0.70 O ATOM 0 H SER A 6 -6.304 -3.942 -9.214 1.00 0.65 H new ATOM 0 HA SER A 6 -7.080 -1.969 -7.351 1.00 0.63 H new ATOM 0 HB2 SER A 6 -8.763 -3.468 -6.673 1.00 0.69 H new ATOM 0 HB3 SER A 6 -8.532 -3.775 -8.383 1.00 0.69 H new ATOM 0 HG SER A 6 -8.618 -5.731 -7.144 1.00 0.70 H new ATOM 98 N HIS A 7 -6.358 -2.784 -4.994 1.00 0.69 N ATOM 99 CA HIS A 7 -5.714 -3.009 -3.685 1.00 0.71 C ATOM 100 C HIS A 7 -5.547 -4.513 -3.374 1.00 0.60 C ATOM 101 O HIS A 7 -4.552 -4.967 -2.814 1.00 0.72 O ATOM 102 CB HIS A 7 -6.522 -2.283 -2.579 1.00 0.98 C ATOM 103 CG HIS A 7 -7.607 -1.320 -3.028 1.00 1.35 C ATOM 104 ND1 HIS A 7 -8.981 -1.518 -2.836 1.00 2.05 N ATOM 105 CD2 HIS A 7 -7.436 -0.177 -3.758 1.00 1.55 C ATOM 106 CE1 HIS A 7 -9.600 -0.498 -3.455 1.00 2.45 C ATOM 107 NE2 HIS A 7 -8.695 0.322 -4.007 1.00 2.19 N ATOM 0 H HIS A 7 -7.167 -2.164 -4.941 1.00 0.69 H new ATOM 0 HA HIS A 7 -4.708 -2.591 -3.718 1.00 0.71 H new ATOM 0 HB2 HIS A 7 -6.984 -3.041 -1.946 1.00 0.98 H new ATOM 0 HB3 HIS A 7 -5.819 -1.732 -1.954 1.00 0.98 H new ATOM 0 HD2 HIS A 7 -6.497 0.251 -4.077 1.00 1.55 H new ATOM 0 HE1 HIS A 7 -10.670 -0.360 -3.501 1.00 2.45 H new ATOM 0 HE2 HIS A 7 -8.904 1.175 -4.526 1.00 2.19 H new ATOM 115 N LYS A 8 -6.519 -5.293 -3.838 1.00 0.62 N ATOM 116 CA LYS A 8 -6.669 -6.744 -3.676 1.00 0.71 C ATOM 117 C LYS A 8 -5.811 -7.564 -4.638 1.00 0.59 C ATOM 118 O LYS A 8 -5.107 -8.470 -4.199 1.00 0.66 O ATOM 119 CB LYS A 8 -8.151 -7.080 -3.835 1.00 0.93 C ATOM 120 CG LYS A 8 -8.439 -8.554 -3.547 1.00 1.75 C ATOM 121 CD LYS A 8 -8.390 -8.881 -2.047 1.00 2.39 C ATOM 122 CE LYS A 8 -8.664 -10.370 -1.836 1.00 3.36 C ATOM 123 NZ LYS A 8 -8.909 -10.696 -0.414 1.00 4.19 N ATOM 0 H LYS A 8 -7.287 -4.899 -4.382 1.00 0.62 H new ATOM 0 HA LYS A 8 -6.309 -7.017 -2.684 1.00 0.71 H new ATOM 0 HB2 LYS A 8 -8.738 -6.457 -3.160 1.00 0.93 H new ATOM 0 HB3 LYS A 8 -8.470 -6.840 -4.849 1.00 0.93 H new ATOM 0 HG2 LYS A 8 -9.422 -8.812 -3.940 1.00 1.75 H new ATOM 0 HG3 LYS A 8 -7.713 -9.173 -4.074 1.00 1.75 H new ATOM 0 HD2 LYS A 8 -7.413 -8.620 -1.640 1.00 2.39 H new ATOM 0 HD3 LYS A 8 -9.129 -8.286 -1.511 1.00 2.39 H new ATOM 0 HE2 LYS A 8 -9.529 -10.666 -2.429 1.00 3.36 H new ATOM 0 HE3 LYS A 8 -7.815 -10.949 -2.199 1.00 3.36 H new ATOM 0 HZ1 LYS A 8 -9.090 -11.716 -0.318 1.00 4.19 H new ATOM 0 HZ2 LYS A 8 -8.074 -10.438 0.150 1.00 4.19 H new ATOM 0 HZ3 LYS A 8 -9.735 -10.164 -0.073 1.00 4.19 H new ATOM 137 N ASP A 9 -5.843 -7.241 -5.928 1.00 0.52 N ATOM 138 CA ASP A 9 -4.956 -7.829 -6.956 1.00 0.56 C ATOM 139 C ASP A 9 -3.466 -7.542 -6.662 1.00 0.50 C ATOM 140 O ASP A 9 -2.590 -8.390 -6.856 1.00 0.65 O ATOM 141 CB ASP A 9 -5.356 -7.274 -8.335 1.00 0.71 C ATOM 142 CG ASP A 9 -5.018 -8.185 -9.525 1.00 1.16 C ATOM 143 OD1 ASP A 9 -4.911 -7.672 -10.665 1.00 1.86 O ATOM 144 OD2 ASP A 9 -4.956 -9.429 -9.366 1.00 2.45 O ATOM 0 H ASP A 9 -6.494 -6.552 -6.306 1.00 0.52 H new ATOM 0 HA ASP A 9 -5.076 -8.912 -6.944 1.00 0.56 H new ATOM 0 HB2 ASP A 9 -6.429 -7.084 -8.336 1.00 0.71 H new ATOM 0 HB3 ASP A 9 -4.862 -6.313 -8.480 1.00 0.71 H new ATOM 149 N ALA A 10 -3.196 -6.364 -6.093 1.00 0.45 N ATOM 150 CA ALA A 10 -1.915 -5.987 -5.493 1.00 0.52 C ATOM 151 C ALA A 10 -1.580 -6.746 -4.191 1.00 0.54 C ATOM 152 O ALA A 10 -0.456 -6.662 -3.705 1.00 0.64 O ATOM 153 CB ALA A 10 -1.925 -4.471 -5.262 1.00 0.58 C ATOM 0 H ALA A 10 -3.890 -5.619 -6.036 1.00 0.45 H new ATOM 0 HA ALA A 10 -1.125 -6.272 -6.188 1.00 0.52 H new ATOM 0 HB1 ALA A 10 -0.979 -4.165 -4.815 1.00 0.58 H new ATOM 0 HB2 ALA A 10 -2.058 -3.959 -6.215 1.00 0.58 H new ATOM 0 HB3 ALA A 10 -2.744 -4.210 -4.592 1.00 0.58 H new ATOM 159 N GLY A 11 -2.520 -7.500 -3.615 1.00 0.54 N ATOM 160 CA GLY A 11 -2.314 -8.320 -2.421 1.00 0.66 C ATOM 161 C GLY A 11 -2.124 -7.516 -1.133 1.00 0.62 C ATOM 162 O GLY A 11 -1.287 -7.896 -0.313 1.00 0.72 O ATOM 0 H GLY A 11 -3.472 -7.558 -3.978 1.00 0.54 H new ATOM 0 HA2 GLY A 11 -3.169 -8.985 -2.298 1.00 0.66 H new ATOM 0 HA3 GLY A 11 -1.439 -8.952 -2.574 1.00 0.66 H new ATOM 166 N TYR A 12 -2.844 -6.404 -0.953 1.00 0.55 N ATOM 167 CA TYR A 12 -2.771 -5.591 0.268 1.00 0.55 C ATOM 168 C TYR A 12 -3.250 -6.315 1.534 1.00 0.60 C ATOM 169 O TYR A 12 -4.034 -7.268 1.482 1.00 0.76 O ATOM 170 CB TYR A 12 -3.430 -4.213 0.086 1.00 0.62 C ATOM 171 CG TYR A 12 -4.937 -4.081 0.292 1.00 1.12 C ATOM 172 CD1 TYR A 12 -5.845 -5.108 -0.044 1.00 2.57 C ATOM 173 CD2 TYR A 12 -5.434 -2.863 0.793 1.00 1.96 C ATOM 174 CE1 TYR A 12 -7.234 -4.913 0.107 1.00 3.22 C ATOM 175 CE2 TYR A 12 -6.817 -2.667 0.954 1.00 2.35 C ATOM 176 CZ TYR A 12 -7.727 -3.686 0.602 1.00 2.59 C ATOM 177 OH TYR A 12 -9.064 -3.477 0.722 1.00 3.35 O ATOM 0 H TYR A 12 -3.495 -6.041 -1.650 1.00 0.55 H new ATOM 0 HA TYR A 12 -1.708 -5.417 0.436 1.00 0.55 H new ATOM 0 HB2 TYR A 12 -2.942 -3.521 0.773 1.00 0.62 H new ATOM 0 HB3 TYR A 12 -3.205 -3.871 -0.924 1.00 0.62 H new ATOM 0 HD1 TYR A 12 -5.474 -6.050 -0.419 1.00 2.57 H new ATOM 0 HD2 TYR A 12 -4.747 -2.072 1.056 1.00 1.96 H new ATOM 0 HE1 TYR A 12 -7.921 -5.703 -0.156 1.00 3.22 H new ATOM 0 HE2 TYR A 12 -7.185 -1.732 1.349 1.00 2.35 H new ATOM 0 HH TYR A 12 -9.224 -2.579 1.080 1.00 3.35 H new ATOM 187 N GLN A 13 -2.767 -5.863 2.683 1.00 0.58 N ATOM 188 CA GLN A 13 -3.242 -6.246 4.014 1.00 0.60 C ATOM 189 C GLN A 13 -3.517 -4.992 4.853 1.00 0.59 C ATOM 190 O GLN A 13 -3.098 -3.889 4.506 1.00 0.64 O ATOM 191 CB GLN A 13 -2.263 -7.228 4.696 1.00 0.59 C ATOM 192 CG GLN A 13 -0.772 -6.939 4.455 1.00 0.57 C ATOM 193 CD GLN A 13 0.152 -7.814 5.274 1.00 0.57 C ATOM 194 OE1 GLN A 13 -0.006 -9.022 5.417 1.00 0.69 O ATOM 195 NE2 GLN A 13 1.177 -7.222 5.835 1.00 0.56 N ATOM 0 H GLN A 13 -2.001 -5.191 2.719 1.00 0.58 H new ATOM 0 HA GLN A 13 -4.185 -6.784 3.918 1.00 0.60 H new ATOM 0 HB2 GLN A 13 -2.450 -7.216 5.770 1.00 0.59 H new ATOM 0 HB3 GLN A 13 -2.482 -8.237 4.346 1.00 0.59 H new ATOM 0 HG2 GLN A 13 -0.549 -7.079 3.397 1.00 0.57 H new ATOM 0 HG3 GLN A 13 -0.570 -5.893 4.688 1.00 0.57 H new ATOM 0 HE21 GLN A 13 1.312 -6.218 5.719 1.00 0.56 H new ATOM 0 HE22 GLN A 13 1.840 -7.765 6.388 1.00 0.56 H new ATOM 204 N GLU A 14 -4.220 -5.137 5.974 1.00 0.63 N ATOM 205 CA GLU A 14 -4.538 -4.011 6.871 1.00 0.68 C ATOM 206 C GLU A 14 -3.386 -3.582 7.800 1.00 0.60 C ATOM 207 O GLU A 14 -3.578 -2.724 8.666 1.00 0.68 O ATOM 208 CB GLU A 14 -5.831 -4.310 7.633 1.00 0.89 C ATOM 209 CG GLU A 14 -5.716 -5.437 8.667 1.00 1.02 C ATOM 210 CD GLU A 14 -6.982 -5.511 9.528 1.00 1.34 C ATOM 211 OE1 GLU A 14 -8.094 -5.691 8.976 1.00 2.18 O ATOM 212 OE2 GLU A 14 -6.881 -5.356 10.774 1.00 1.96 O ATOM 0 H GLU A 14 -4.588 -6.034 6.292 1.00 0.63 H new ATOM 0 HA GLU A 14 -4.690 -3.137 6.238 1.00 0.68 H new ATOM 0 HB2 GLU A 14 -6.157 -3.402 8.140 1.00 0.89 H new ATOM 0 HB3 GLU A 14 -6.608 -4.571 6.915 1.00 0.89 H new ATOM 0 HG2 GLU A 14 -5.559 -6.389 8.159 1.00 1.02 H new ATOM 0 HG3 GLU A 14 -4.847 -5.267 9.303 1.00 1.02 H new ATOM 219 N SER A 15 -2.207 -4.186 7.633 1.00 0.52 N ATOM 220 CA SER A 15 -1.008 -3.993 8.470 1.00 0.48 C ATOM 221 C SER A 15 0.333 -4.051 7.705 1.00 0.51 C ATOM 222 O SER A 15 0.397 -4.576 6.590 1.00 0.79 O ATOM 223 CB SER A 15 -0.978 -5.034 9.604 1.00 0.63 C ATOM 224 OG SER A 15 -1.407 -6.320 9.182 1.00 0.88 O ATOM 0 H SER A 15 -2.049 -4.854 6.878 1.00 0.52 H new ATOM 0 HA SER A 15 -1.097 -2.980 8.861 1.00 0.48 H new ATOM 0 HB2 SER A 15 0.036 -5.106 9.999 1.00 0.63 H new ATOM 0 HB3 SER A 15 -1.615 -4.693 10.421 1.00 0.63 H new ATOM 0 HG SER A 15 -1.367 -6.942 9.938 1.00 0.88 H new ATOM 230 N PRO A 16 1.443 -3.573 8.306 1.00 0.39 N ATOM 231 CA PRO A 16 2.796 -3.771 7.779 1.00 0.34 C ATOM 232 C PRO A 16 3.245 -5.246 7.804 1.00 0.34 C ATOM 233 O PRO A 16 2.932 -5.979 8.747 1.00 0.51 O ATOM 234 CB PRO A 16 3.728 -2.922 8.653 1.00 0.33 C ATOM 235 CG PRO A 16 2.815 -2.017 9.477 1.00 0.41 C ATOM 236 CD PRO A 16 1.469 -2.738 9.498 1.00 0.39 C ATOM 0 HA PRO A 16 2.823 -3.474 6.731 1.00 0.34 H new ATOM 0 HB2 PRO A 16 4.340 -3.552 9.298 1.00 0.33 H new ATOM 0 HB3 PRO A 16 4.411 -2.334 8.040 1.00 0.33 H new ATOM 0 HG2 PRO A 16 3.204 -1.875 10.485 1.00 0.41 H new ATOM 0 HG3 PRO A 16 2.727 -1.028 9.027 1.00 0.41 H new ATOM 0 HD2 PRO A 16 1.364 -3.341 10.400 1.00 0.39 H new ATOM 0 HD3 PRO A 16 0.644 -2.025 9.493 1.00 0.39 H new ATOM 244 N ASN A 17 4.041 -5.662 6.814 1.00 0.34 N ATOM 245 CA ASN A 17 4.748 -6.950 6.752 1.00 0.40 C ATOM 246 C ASN A 17 6.184 -6.796 7.290 1.00 0.42 C ATOM 247 O ASN A 17 7.096 -6.392 6.560 1.00 0.45 O ATOM 248 CB ASN A 17 4.699 -7.486 5.310 1.00 0.52 C ATOM 249 CG ASN A 17 5.541 -8.741 5.087 1.00 0.69 C ATOM 250 OD1 ASN A 17 6.000 -9.399 6.013 1.00 0.77 O ATOM 251 ND2 ASN A 17 5.763 -9.134 3.858 1.00 0.85 N ATOM 0 H ASN A 17 4.220 -5.083 5.993 1.00 0.34 H new ATOM 0 HA ASN A 17 4.257 -7.685 7.391 1.00 0.40 H new ATOM 0 HB2 ASN A 17 3.663 -7.704 5.049 1.00 0.52 H new ATOM 0 HB3 ASN A 17 5.041 -6.705 4.631 1.00 0.52 H new ATOM 0 HD21 ASN A 17 6.311 -9.976 3.683 1.00 0.85 H new ATOM 0 HD22 ASN A 17 5.388 -8.598 3.076 1.00 0.85 H new ATOM 258 N GLY A 18 6.391 -7.101 8.574 1.00 0.58 N ATOM 259 CA GLY A 18 7.636 -6.804 9.283 1.00 0.63 C ATOM 260 C GLY A 18 7.937 -5.306 9.211 1.00 0.63 C ATOM 261 O GLY A 18 7.143 -4.487 9.670 1.00 0.90 O ATOM 0 H GLY A 18 5.692 -7.565 9.154 1.00 0.58 H new ATOM 0 HA2 GLY A 18 7.554 -7.117 10.324 1.00 0.63 H new ATOM 0 HA3 GLY A 18 8.458 -7.370 8.844 1.00 0.63 H new ATOM 265 N ALA A 19 9.045 -4.941 8.569 1.00 0.67 N ATOM 266 CA ALA A 19 9.415 -3.546 8.320 1.00 0.91 C ATOM 267 C ALA A 19 8.673 -2.890 7.132 1.00 0.83 C ATOM 268 O ALA A 19 8.628 -1.658 7.060 1.00 1.27 O ATOM 269 CB ALA A 19 10.936 -3.480 8.133 1.00 1.24 C ATOM 0 H ALA A 19 9.720 -5.612 8.202 1.00 0.67 H new ATOM 0 HA ALA A 19 9.103 -2.962 9.186 1.00 0.91 H new ATOM 0 HB1 ALA A 19 11.235 -2.449 7.946 1.00 1.24 H new ATOM 0 HB2 ALA A 19 11.430 -3.843 9.034 1.00 1.24 H new ATOM 0 HB3 ALA A 19 11.226 -4.101 7.285 1.00 1.24 H new ATOM 275 N LYS A 20 8.086 -3.656 6.193 1.00 0.47 N ATOM 276 CA LYS A 20 7.466 -3.107 4.985 1.00 0.53 C ATOM 277 C LYS A 20 6.056 -2.601 5.280 1.00 0.39 C ATOM 278 O LYS A 20 5.200 -3.372 5.707 1.00 0.36 O ATOM 279 CB LYS A 20 7.445 -4.197 3.906 1.00 0.74 C ATOM 280 CG LYS A 20 8.846 -4.684 3.493 1.00 0.81 C ATOM 281 CD LYS A 20 8.801 -6.164 3.110 1.00 1.10 C ATOM 282 CE LYS A 20 10.045 -6.544 2.296 1.00 1.58 C ATOM 283 NZ LYS A 20 10.032 -7.969 1.898 1.00 2.39 N ATOM 0 H LYS A 20 8.031 -4.673 6.256 1.00 0.47 H new ATOM 0 HA LYS A 20 8.046 -2.255 4.630 1.00 0.53 H new ATOM 0 HB2 LYS A 20 6.867 -5.046 4.271 1.00 0.74 H new ATOM 0 HB3 LYS A 20 6.928 -3.815 3.026 1.00 0.74 H new ATOM 0 HG2 LYS A 20 9.210 -4.094 2.652 1.00 0.81 H new ATOM 0 HG3 LYS A 20 9.547 -4.535 4.314 1.00 0.81 H new ATOM 0 HD2 LYS A 20 8.746 -6.777 4.009 1.00 1.10 H new ATOM 0 HD3 LYS A 20 7.902 -6.369 2.529 1.00 1.10 H new ATOM 0 HE2 LYS A 20 10.100 -5.919 1.405 1.00 1.58 H new ATOM 0 HE3 LYS A 20 10.940 -6.340 2.884 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 10.935 -8.411 2.162 1.00 2.39 H new ATOM 0 HZ2 LYS A 20 9.252 -8.458 2.383 1.00 2.39 H new ATOM 0 HZ3 LYS A 20 9.899 -8.041 0.869 1.00 2.39 H new ATOM 297 N ARG A 21 5.797 -1.318 5.024 1.00 0.38 N ATOM 298 CA ARG A 21 4.467 -0.675 5.099 1.00 0.32 C ATOM 299 C ARG A 21 4.208 0.107 3.808 1.00 0.39 C ATOM 300 O ARG A 21 5.113 0.222 2.979 1.00 0.71 O ATOM 301 CB ARG A 21 4.337 0.121 6.428 1.00 0.42 C ATOM 302 CG ARG A 21 4.288 1.661 6.392 1.00 0.43 C ATOM 303 CD ARG A 21 4.157 2.234 7.808 1.00 0.56 C ATOM 304 NE ARG A 21 3.637 3.615 7.786 1.00 0.60 N ATOM 305 CZ ARG A 21 4.038 4.625 8.535 1.00 1.07 C ATOM 306 NH1 ARG A 21 5.110 4.588 9.266 1.00 1.57 N ATOM 307 NH2 ARG A 21 3.380 5.742 8.592 1.00 1.27 N ATOM 0 H ARG A 21 6.531 -0.666 4.747 1.00 0.38 H new ATOM 0 HA ARG A 21 3.661 -1.408 5.147 1.00 0.32 H new ATOM 0 HB2 ARG A 21 3.430 -0.222 6.926 1.00 0.42 H new ATOM 0 HB3 ARG A 21 5.177 -0.164 7.062 1.00 0.42 H new ATOM 0 HG2 ARG A 21 5.192 2.047 5.921 1.00 0.43 H new ATOM 0 HG3 ARG A 21 3.446 1.989 5.783 1.00 0.43 H new ATOM 0 HD2 ARG A 21 3.492 1.603 8.397 1.00 0.56 H new ATOM 0 HD3 ARG A 21 5.130 2.218 8.300 1.00 0.56 H new ATOM 0 HE ARG A 21 2.888 3.810 7.121 1.00 0.60 H new ATOM 0 HH11 ARG A 21 5.689 3.748 9.280 1.00 1.57 H new ATOM 0 HH12 ARG A 21 5.373 5.399 9.826 1.00 1.57 H new ATOM 0 HH21 ARG A 21 2.525 5.859 8.048 1.00 1.27 H new ATOM 0 HH22 ARG A 21 3.717 6.503 9.181 1.00 1.27 H new ATOM 321 N CYS A 22 3.024 0.697 3.657 1.00 0.34 N ATOM 322 CA CYS A 22 2.840 1.859 2.783 1.00 0.43 C ATOM 323 C CYS A 22 3.693 3.058 3.293 1.00 0.70 C ATOM 324 O CYS A 22 4.915 2.939 3.392 1.00 1.53 O ATOM 325 CB CYS A 22 1.332 2.099 2.618 1.00 0.36 C ATOM 326 SG CYS A 22 0.485 0.652 1.957 1.00 0.33 S ATOM 0 H CYS A 22 2.174 0.390 4.129 1.00 0.34 H new ATOM 0 HA CYS A 22 3.221 1.694 1.775 1.00 0.43 H new ATOM 0 HB2 CYS A 22 0.899 2.363 3.583 1.00 0.36 H new ATOM 0 HB3 CYS A 22 1.171 2.948 1.954 1.00 0.36 H new ATOM 0 HG CYS A 22 -0.784 0.908 1.840 1.00 0.33 H new ATOM 331 N GLY A 23 3.093 4.180 3.695 1.00 0.79 N ATOM 332 CA GLY A 23 3.768 5.300 4.382 1.00 0.95 C ATOM 333 C GLY A 23 4.764 6.078 3.510 1.00 1.63 C ATOM 334 O GLY A 23 4.432 7.152 3.016 1.00 2.37 O ATOM 0 H GLY A 23 2.097 4.346 3.551 1.00 0.79 H new ATOM 0 HA2 GLY A 23 3.011 5.992 4.751 1.00 0.95 H new ATOM 0 HA3 GLY A 23 4.295 4.910 5.253 1.00 0.95 H new ATOM 338 N THR A 24 5.966 5.538 3.294 1.00 1.80 N ATOM 339 CA THR A 24 6.864 5.931 2.187 1.00 2.60 C ATOM 340 C THR A 24 6.867 4.904 1.054 1.00 2.45 C ATOM 341 O THR A 24 6.873 5.284 -0.117 1.00 3.51 O ATOM 342 CB THR A 24 8.311 6.136 2.661 1.00 3.33 C ATOM 343 OG1 THR A 24 8.814 4.975 3.291 1.00 3.27 O ATOM 344 CG2 THR A 24 8.427 7.295 3.646 1.00 4.04 C ATOM 0 H THR A 24 6.355 4.805 3.887 1.00 1.80 H new ATOM 0 HA THR A 24 6.468 6.876 1.815 1.00 2.60 H new ATOM 0 HB THR A 24 8.893 6.359 1.767 1.00 3.33 H new ATOM 0 HG1 THR A 24 9.737 5.134 3.581 1.00 3.27 H new ATOM 0 HG21 THR A 24 9.466 7.406 3.956 1.00 4.04 H new ATOM 0 HG22 THR A 24 8.091 8.215 3.167 1.00 4.04 H new ATOM 0 HG23 THR A 24 7.807 7.094 4.520 1.00 4.04 H new ATOM 352 N CYS A 25 6.844 3.606 1.387 1.00 1.36 N ATOM 353 CA CYS A 25 7.027 2.473 0.472 1.00 1.01 C ATOM 354 C CYS A 25 8.202 2.698 -0.506 1.00 0.80 C ATOM 355 O CYS A 25 9.145 3.449 -0.238 1.00 1.80 O ATOM 356 CB CYS A 25 5.656 2.182 -0.179 1.00 1.13 C ATOM 357 SG CYS A 25 5.599 0.823 -1.379 1.00 0.57 S ATOM 0 H CYS A 25 6.690 3.304 2.349 1.00 1.36 H new ATOM 0 HA CYS A 25 7.337 1.573 1.003 1.00 1.01 H new ATOM 0 HB2 CYS A 25 4.941 1.966 0.615 1.00 1.13 H new ATOM 0 HB3 CYS A 25 5.315 3.090 -0.676 1.00 1.13 H new ATOM 0 HG CYS A 25 4.388 0.698 -1.836 1.00 0.57 H new ATOM 362 N ARG A 26 8.117 2.074 -1.680 1.00 1.41 N ATOM 363 CA ARG A 26 8.839 2.473 -2.892 1.00 2.01 C ATOM 364 C ARG A 26 8.018 3.426 -3.776 1.00 1.67 C ATOM 365 O ARG A 26 8.553 3.903 -4.773 1.00 2.30 O ATOM 366 CB ARG A 26 9.328 1.231 -3.651 1.00 2.75 C ATOM 367 CG ARG A 26 10.336 0.354 -2.887 1.00 3.58 C ATOM 368 CD ARG A 26 9.659 -0.789 -2.119 1.00 5.27 C ATOM 369 NE ARG A 26 10.648 -1.754 -1.610 1.00 6.82 N ATOM 370 CZ ARG A 26 11.056 -2.878 -2.171 1.00 8.28 C ATOM 371 NH1 ARG A 26 10.652 -3.276 -3.344 1.00 8.77 N ATOM 372 NH2 ARG A 26 11.894 -3.627 -1.523 1.00 9.69 N ATOM 0 H ARG A 26 7.528 1.253 -1.820 1.00 1.41 H new ATOM 0 HA ARG A 26 9.717 3.045 -2.591 1.00 2.01 H new ATOM 0 HB2 ARG A 26 8.464 0.620 -3.912 1.00 2.75 H new ATOM 0 HB3 ARG A 26 9.786 1.553 -4.586 1.00 2.75 H new ATOM 0 HG2 ARG A 26 11.056 -0.063 -3.591 1.00 3.58 H new ATOM 0 HG3 ARG A 26 10.896 0.975 -2.188 1.00 3.58 H new ATOM 0 HD2 ARG A 26 9.085 -0.381 -1.287 1.00 5.27 H new ATOM 0 HD3 ARG A 26 8.953 -1.300 -2.773 1.00 5.27 H new ATOM 0 HE ARG A 26 11.071 -1.526 -0.711 1.00 6.82 H new ATOM 0 HH11 ARG A 26 9.989 -2.710 -3.874 1.00 8.77 H new ATOM 0 HH12 ARG A 26 10.998 -4.153 -3.732 1.00 8.77 H new ATOM 0 HH21 ARG A 26 12.224 -3.343 -0.600 1.00 9.69 H new ATOM 0 HH22 ARG A 26 12.223 -4.500 -1.936 1.00 9.69 H new ATOM 386 N GLN A 27 6.757 3.731 -3.428 1.00 0.97 N ATOM 387 CA GLN A 27 5.981 4.841 -4.028 1.00 1.31 C ATOM 388 C GLN A 27 5.147 5.627 -2.983 1.00 1.64 C ATOM 389 O GLN A 27 5.577 6.707 -2.562 1.00 3.20 O ATOM 390 CB GLN A 27 5.084 4.364 -5.196 1.00 1.76 C ATOM 391 CG GLN A 27 5.763 3.702 -6.411 1.00 1.97 C ATOM 392 CD GLN A 27 6.630 4.620 -7.276 1.00 2.46 C ATOM 393 OE1 GLN A 27 6.859 5.794 -7.005 1.00 2.84 O ATOM 394 NE2 GLN A 27 7.180 4.111 -8.356 1.00 3.50 N ATOM 0 H GLN A 27 6.239 3.213 -2.718 1.00 0.97 H new ATOM 0 HA GLN A 27 6.723 5.529 -4.433 1.00 1.31 H new ATOM 0 HB2 GLN A 27 4.360 3.656 -4.792 1.00 1.76 H new ATOM 0 HB3 GLN A 27 4.521 5.225 -5.557 1.00 1.76 H new ATOM 0 HG2 GLN A 27 6.383 2.880 -6.053 1.00 1.97 H new ATOM 0 HG3 GLN A 27 4.989 3.265 -7.042 1.00 1.97 H new ATOM 0 HE21 GLN A 27 7.007 3.137 -8.606 1.00 3.50 H new ATOM 0 HE22 GLN A 27 7.780 4.690 -8.944 1.00 3.50 H new ATOM 403 N PHE A 28 3.990 5.069 -2.580 1.00 0.94 N ATOM 404 CA PHE A 28 2.891 5.667 -1.787 1.00 0.84 C ATOM 405 C PHE A 28 2.291 6.989 -2.334 1.00 0.82 C ATOM 406 O PHE A 28 2.864 7.627 -3.219 1.00 1.43 O ATOM 407 CB PHE A 28 3.284 5.757 -0.300 1.00 1.02 C ATOM 408 CG PHE A 28 2.114 6.071 0.620 1.00 0.88 C ATOM 409 CD1 PHE A 28 1.032 5.178 0.707 1.00 1.78 C ATOM 410 CD2 PHE A 28 2.059 7.285 1.330 1.00 1.82 C ATOM 411 CE1 PHE A 28 -0.076 5.481 1.514 1.00 1.92 C ATOM 412 CE2 PHE A 28 0.952 7.583 2.146 1.00 1.73 C ATOM 413 CZ PHE A 28 -0.127 6.692 2.220 1.00 0.97 C ATOM 0 H PHE A 28 3.778 4.101 -2.821 1.00 0.94 H new ATOM 0 HA PHE A 28 2.056 4.974 -1.893 1.00 0.84 H new ATOM 0 HB2 PHE A 28 3.733 4.812 0.006 1.00 1.02 H new ATOM 0 HB3 PHE A 28 4.047 6.526 -0.180 1.00 1.02 H new ATOM 0 HD1 PHE A 28 1.053 4.253 0.150 1.00 1.78 H new ATOM 0 HD2 PHE A 28 2.871 7.992 1.248 1.00 1.82 H new ATOM 0 HE1 PHE A 28 -0.893 4.779 1.592 1.00 1.92 H new ATOM 0 HE2 PHE A 28 0.934 8.500 2.716 1.00 1.73 H new ATOM 0 HZ PHE A 28 -0.993 6.936 2.817 1.00 0.97 H new ATOM 423 N ARG A 29 1.119 7.412 -1.824 1.00 0.46 N ATOM 424 CA ARG A 29 0.509 8.730 -2.091 1.00 0.49 C ATOM 425 C ARG A 29 -0.338 9.240 -0.899 1.00 0.60 C ATOM 426 O ARG A 29 -1.503 8.859 -0.768 1.00 0.74 O ATOM 427 CB ARG A 29 -0.318 8.634 -3.387 1.00 0.67 C ATOM 428 CG ARG A 29 -0.986 9.945 -3.828 1.00 1.06 C ATOM 429 CD ARG A 29 0.040 11.046 -4.106 1.00 1.31 C ATOM 430 NE ARG A 29 -0.633 12.273 -4.576 1.00 1.71 N ATOM 431 CZ ARG A 29 -0.541 13.497 -4.082 1.00 2.68 C ATOM 432 NH1 ARG A 29 0.384 13.878 -3.249 1.00 3.37 N ATOM 433 NH2 ARG A 29 -1.420 14.386 -4.436 1.00 3.18 N ATOM 0 H ARG A 29 0.556 6.834 -1.200 1.00 0.46 H new ATOM 0 HA ARG A 29 1.301 9.468 -2.220 1.00 0.49 H new ATOM 0 HB2 ARG A 29 0.332 8.287 -4.190 1.00 0.67 H new ATOM 0 HB3 ARG A 29 -1.091 7.877 -3.252 1.00 0.67 H new ATOM 0 HG2 ARG A 29 -1.578 9.766 -4.726 1.00 1.06 H new ATOM 0 HG3 ARG A 29 -1.675 10.279 -3.053 1.00 1.06 H new ATOM 0 HD2 ARG A 29 0.607 11.260 -3.200 1.00 1.31 H new ATOM 0 HD3 ARG A 29 0.754 10.705 -4.856 1.00 1.31 H new ATOM 0 HE ARG A 29 -1.246 12.163 -5.384 1.00 1.71 H new ATOM 0 HH11 ARG A 29 1.096 13.216 -2.939 1.00 3.37 H new ATOM 0 HH12 ARG A 29 0.397 14.839 -2.906 1.00 3.37 H new ATOM 0 HH21 ARG A 29 -2.166 14.135 -5.085 1.00 3.18 H new ATOM 0 HH22 ARG A 29 -1.364 15.334 -4.065 1.00 3.18 H new ATOM 447 N PRO A 30 0.191 10.136 -0.043 1.00 0.65 N ATOM 448 CA PRO A 30 -0.557 10.677 1.092 1.00 0.79 C ATOM 449 C PRO A 30 -1.747 11.564 0.665 1.00 0.86 C ATOM 450 O PRO A 30 -1.654 12.258 -0.357 1.00 0.90 O ATOM 451 CB PRO A 30 0.451 11.472 1.935 1.00 0.97 C ATOM 452 CG PRO A 30 1.824 11.050 1.424 1.00 1.20 C ATOM 453 CD PRO A 30 1.558 10.626 -0.017 1.00 0.70 C ATOM 0 HA PRO A 30 -1.005 9.862 1.660 1.00 0.79 H new ATOM 0 HB2 PRO A 30 0.301 12.545 1.819 1.00 0.97 H new ATOM 0 HB3 PRO A 30 0.340 11.248 2.996 1.00 0.97 H new ATOM 0 HG2 PRO A 30 2.540 11.871 1.474 1.00 1.20 H new ATOM 0 HG3 PRO A 30 2.236 10.231 2.013 1.00 1.20 H new ATOM 0 HD2 PRO A 30 1.685 11.465 -0.701 1.00 0.70 H new ATOM 0 HD3 PRO A 30 2.257 9.851 -0.331 1.00 0.70 H new ATOM 461 N PRO A 31 -2.839 11.621 1.454 1.00 0.96 N ATOM 462 CA PRO A 31 -2.999 10.951 2.750 1.00 1.01 C ATOM 463 C PRO A 31 -3.428 9.475 2.680 1.00 0.90 C ATOM 464 O PRO A 31 -3.087 8.726 3.597 1.00 1.00 O ATOM 465 CB PRO A 31 -4.059 11.776 3.483 1.00 1.22 C ATOM 466 CG PRO A 31 -4.931 12.333 2.361 1.00 1.22 C ATOM 467 CD PRO A 31 -3.908 12.593 1.259 1.00 1.14 C ATOM 0 HA PRO A 31 -2.033 10.910 3.253 1.00 1.01 H new ATOM 0 HB2 PRO A 31 -4.638 11.161 4.171 1.00 1.22 H new ATOM 0 HB3 PRO A 31 -3.607 12.574 4.072 1.00 1.22 H new ATOM 0 HG2 PRO A 31 -5.695 11.622 2.048 1.00 1.22 H new ATOM 0 HG3 PRO A 31 -5.448 13.245 2.661 1.00 1.22 H new ATOM 0 HD2 PRO A 31 -4.361 12.480 0.274 1.00 1.14 H new ATOM 0 HD3 PRO A 31 -3.523 13.611 1.318 1.00 1.14 H new ATOM 475 N SER A 32 -4.172 9.051 1.652 1.00 0.84 N ATOM 476 CA SER A 32 -4.956 7.801 1.677 1.00 0.86 C ATOM 477 C SER A 32 -4.994 7.049 0.335 1.00 0.86 C ATOM 478 O SER A 32 -5.986 6.385 0.024 1.00 0.97 O ATOM 479 CB SER A 32 -6.376 8.100 2.188 1.00 0.99 C ATOM 480 OG SER A 32 -7.105 8.879 1.252 1.00 1.43 O ATOM 0 H SER A 32 -4.251 9.564 0.774 1.00 0.84 H new ATOM 0 HA SER A 32 -4.445 7.123 2.360 1.00 0.86 H new ATOM 0 HB2 SER A 32 -6.903 7.164 2.375 1.00 0.99 H new ATOM 0 HB3 SER A 32 -6.319 8.629 3.139 1.00 0.99 H new ATOM 0 HG SER A 32 -8.004 9.053 1.601 1.00 1.43 H new ATOM 486 N SER A 33 -3.945 7.170 -0.481 1.00 0.80 N ATOM 487 CA SER A 33 -3.843 6.589 -1.828 1.00 0.78 C ATOM 488 C SER A 33 -2.487 5.908 -2.045 1.00 0.62 C ATOM 489 O SER A 33 -1.592 5.974 -1.205 1.00 0.57 O ATOM 490 CB SER A 33 -4.061 7.680 -2.888 1.00 0.87 C ATOM 491 OG SER A 33 -5.325 8.287 -2.725 1.00 1.06 O ATOM 0 H SER A 33 -3.111 7.694 -0.215 1.00 0.80 H new ATOM 0 HA SER A 33 -4.618 5.829 -1.925 1.00 0.78 H new ATOM 0 HB2 SER A 33 -3.277 8.433 -2.809 1.00 0.87 H new ATOM 0 HB3 SER A 33 -3.986 7.246 -3.885 1.00 0.87 H new ATOM 0 HG SER A 33 -5.446 8.980 -3.407 1.00 1.06 H new ATOM 497 N CYS A 34 -2.311 5.265 -3.201 1.00 0.57 N ATOM 498 CA CYS A 34 -1.000 4.829 -3.676 1.00 0.42 C ATOM 499 C CYS A 34 -0.691 5.391 -5.077 1.00 0.66 C ATOM 500 O CYS A 34 -1.485 6.131 -5.663 1.00 1.05 O ATOM 501 CB CYS A 34 -0.934 3.303 -3.576 1.00 0.26 C ATOM 502 SG CYS A 34 0.768 2.761 -3.811 1.00 0.59 S ATOM 0 H CYS A 34 -3.076 5.032 -3.834 1.00 0.57 H new ATOM 0 HA CYS A 34 -0.207 5.234 -3.047 1.00 0.42 H new ATOM 0 HB2 CYS A 34 -1.301 2.975 -2.603 1.00 0.26 H new ATOM 0 HB3 CYS A 34 -1.579 2.850 -4.329 1.00 0.26 H new ATOM 0 HG CYS A 34 0.827 1.465 -3.724 1.00 0.59 H new ATOM 507 N ILE A 35 0.491 5.048 -5.585 1.00 0.56 N ATOM 508 CA ILE A 35 0.953 5.286 -6.964 1.00 0.75 C ATOM 509 C ILE A 35 1.337 3.963 -7.651 1.00 0.72 C ATOM 510 O ILE A 35 1.279 3.881 -8.881 1.00 0.89 O ATOM 511 CB ILE A 35 2.068 6.370 -6.967 1.00 1.21 C ATOM 512 CG1 ILE A 35 1.405 7.763 -7.066 1.00 1.63 C ATOM 513 CG2 ILE A 35 3.114 6.209 -8.088 1.00 1.33 C ATOM 514 CD1 ILE A 35 2.350 8.938 -6.779 1.00 2.02 C ATOM 0 H ILE A 35 1.195 4.571 -5.021 1.00 0.56 H new ATOM 0 HA ILE A 35 0.141 5.689 -7.570 1.00 0.75 H new ATOM 0 HB ILE A 35 2.620 6.252 -6.035 1.00 1.21 H new ATOM 0 HG12 ILE A 35 0.989 7.883 -8.066 1.00 1.63 H new ATOM 0 HG13 ILE A 35 0.570 7.805 -6.366 1.00 1.63 H new ATOM 0 HG21 ILE A 35 3.853 7.007 -8.014 1.00 1.33 H new ATOM 0 HG22 ILE A 35 3.611 5.244 -7.986 1.00 1.33 H new ATOM 0 HG23 ILE A 35 2.619 6.262 -9.058 1.00 1.33 H new ATOM 0 HD11 ILE A 35 1.802 9.876 -6.871 1.00 2.02 H new ATOM 0 HD12 ILE A 35 2.747 8.847 -5.768 1.00 2.02 H new ATOM 0 HD13 ILE A 35 3.172 8.927 -7.494 1.00 2.02 H new ATOM 526 N THR A 36 1.651 2.902 -6.894 1.00 0.78 N ATOM 527 CA THR A 36 1.792 1.538 -7.436 1.00 1.05 C ATOM 528 C THR A 36 0.459 0.783 -7.511 1.00 1.02 C ATOM 529 O THR A 36 0.381 -0.250 -8.168 1.00 1.39 O ATOM 530 CB THR A 36 2.808 0.666 -6.669 1.00 1.33 C ATOM 531 OG1 THR A 36 3.515 1.372 -5.674 1.00 1.56 O ATOM 532 CG2 THR A 36 3.847 0.098 -7.631 1.00 2.52 C ATOM 0 H THR A 36 1.815 2.963 -5.889 1.00 0.78 H new ATOM 0 HA THR A 36 2.171 1.702 -8.445 1.00 1.05 H new ATOM 0 HB THR A 36 2.217 -0.116 -6.193 1.00 1.33 H new ATOM 0 HG1 THR A 36 4.140 0.766 -5.224 1.00 1.56 H new ATOM 0 HG21 THR A 36 4.558 -0.515 -7.078 1.00 2.52 H new ATOM 0 HG22 THR A 36 3.350 -0.513 -8.384 1.00 2.52 H new ATOM 0 HG23 THR A 36 4.376 0.916 -8.119 1.00 2.52 H new ATOM 540 N VAL A 37 -0.581 1.283 -6.835 1.00 0.87 N ATOM 541 CA VAL A 37 -1.869 0.607 -6.588 1.00 0.92 C ATOM 542 C VAL A 37 -3.022 1.627 -6.660 1.00 0.90 C ATOM 543 O VAL A 37 -2.803 2.836 -6.535 1.00 0.86 O ATOM 544 CB VAL A 37 -1.824 -0.101 -5.205 1.00 0.95 C ATOM 545 CG1 VAL A 37 -3.054 -0.965 -4.917 1.00 1.54 C ATOM 546 CG2 VAL A 37 -0.608 -1.028 -5.058 1.00 1.87 C ATOM 0 H VAL A 37 -0.551 2.216 -6.423 1.00 0.87 H new ATOM 0 HA VAL A 37 -2.044 -0.147 -7.355 1.00 0.92 H new ATOM 0 HB VAL A 37 -1.776 0.729 -4.500 1.00 0.95 H new ATOM 0 HG11 VAL A 37 -2.952 -1.427 -3.935 1.00 1.54 H new ATOM 0 HG12 VAL A 37 -3.948 -0.342 -4.934 1.00 1.54 H new ATOM 0 HG13 VAL A 37 -3.139 -1.742 -5.677 1.00 1.54 H new ATOM 0 HG21 VAL A 37 -0.625 -1.497 -4.074 1.00 1.87 H new ATOM 0 HG22 VAL A 37 -0.643 -1.799 -5.828 1.00 1.87 H new ATOM 0 HG23 VAL A 37 0.308 -0.447 -5.167 1.00 1.87 H new ATOM 556 N GLU A 38 -4.256 1.159 -6.864 1.00 0.97 N ATOM 557 CA GLU A 38 -5.491 1.936 -6.660 1.00 0.94 C ATOM 558 C GLU A 38 -5.621 2.583 -5.262 1.00 0.88 C ATOM 559 O GLU A 38 -4.917 2.244 -4.316 1.00 1.07 O ATOM 560 CB GLU A 38 -6.715 1.021 -6.892 1.00 1.13 C ATOM 561 CG GLU A 38 -7.123 0.971 -8.360 1.00 1.34 C ATOM 562 CD GLU A 38 -8.508 0.341 -8.554 1.00 1.88 C ATOM 563 OE1 GLU A 38 -8.619 -0.710 -9.227 1.00 3.21 O ATOM 564 OE2 GLU A 38 -9.519 0.924 -8.085 1.00 2.21 O ATOM 0 H GLU A 38 -4.433 0.207 -7.183 1.00 0.97 H new ATOM 0 HA GLU A 38 -5.447 2.754 -7.379 1.00 0.94 H new ATOM 0 HB2 GLU A 38 -6.485 0.013 -6.546 1.00 1.13 H new ATOM 0 HB3 GLU A 38 -7.554 1.380 -6.295 1.00 1.13 H new ATOM 0 HG2 GLU A 38 -7.124 1.981 -8.770 1.00 1.34 H new ATOM 0 HG3 GLU A 38 -6.384 0.400 -8.922 1.00 1.34 H new ATOM 571 N SER A 39 -6.605 3.476 -5.125 1.00 0.80 N ATOM 572 CA SER A 39 -7.115 4.035 -3.863 1.00 0.93 C ATOM 573 C SER A 39 -8.572 3.589 -3.610 1.00 1.18 C ATOM 574 O SER A 39 -9.221 3.113 -4.554 1.00 1.42 O ATOM 575 CB SER A 39 -6.998 5.562 -3.926 1.00 0.95 C ATOM 576 OG SER A 39 -7.652 6.085 -5.068 1.00 1.58 O ATOM 0 H SER A 39 -7.097 3.852 -5.936 1.00 0.80 H new ATOM 0 HA SER A 39 -6.523 3.662 -3.027 1.00 0.93 H new ATOM 0 HB2 SER A 39 -7.430 5.999 -3.026 1.00 0.95 H new ATOM 0 HB3 SER A 39 -5.946 5.847 -3.945 1.00 0.95 H new ATOM 0 HG SER A 39 -7.561 7.061 -5.079 1.00 1.58 H new ATOM 582 N PRO A 40 -9.118 3.703 -2.379 1.00 1.21 N ATOM 583 CA PRO A 40 -8.482 4.172 -1.142 1.00 1.01 C ATOM 584 C PRO A 40 -7.575 3.118 -0.479 1.00 0.84 C ATOM 585 O PRO A 40 -7.736 1.915 -0.684 1.00 1.06 O ATOM 586 CB PRO A 40 -9.644 4.569 -0.229 1.00 1.19 C ATOM 587 CG PRO A 40 -10.733 3.572 -0.615 1.00 1.63 C ATOM 588 CD PRO A 40 -10.523 3.405 -2.121 1.00 1.52 C ATOM 0 HA PRO A 40 -7.808 5.003 -1.348 1.00 1.01 H new ATOM 0 HB2 PRO A 40 -9.376 4.488 0.825 1.00 1.19 H new ATOM 0 HB3 PRO A 40 -9.959 5.598 -0.400 1.00 1.19 H new ATOM 0 HG2 PRO A 40 -10.622 2.627 -0.084 1.00 1.63 H new ATOM 0 HG3 PRO A 40 -11.729 3.952 -0.385 1.00 1.63 H new ATOM 0 HD2 PRO A 40 -10.769 2.391 -2.437 1.00 1.52 H new ATOM 0 HD3 PRO A 40 -11.172 4.079 -2.680 1.00 1.52 H new ATOM 596 N ILE A 41 -6.619 3.600 0.318 1.00 0.64 N ATOM 597 CA ILE A 41 -5.494 2.852 0.905 1.00 0.54 C ATOM 598 C ILE A 41 -5.271 3.256 2.383 1.00 0.70 C ATOM 599 O ILE A 41 -5.714 4.321 2.836 1.00 1.11 O ATOM 600 CB ILE A 41 -4.254 3.073 -0.018 1.00 0.69 C ATOM 601 CG1 ILE A 41 -4.162 2.052 -1.176 1.00 1.30 C ATOM 602 CG2 ILE A 41 -2.890 3.176 0.672 1.00 1.57 C ATOM 603 CD1 ILE A 41 -3.928 0.583 -0.796 1.00 1.57 C ATOM 0 H ILE A 41 -6.605 4.583 0.590 1.00 0.64 H new ATOM 0 HA ILE A 41 -5.699 1.782 0.946 1.00 0.54 H new ATOM 0 HB ILE A 41 -4.465 4.066 -0.414 1.00 0.69 H new ATOM 0 HG12 ILE A 41 -5.086 2.109 -1.752 1.00 1.30 H new ATOM 0 HG13 ILE A 41 -3.354 2.363 -1.838 1.00 1.30 H new ATOM 0 HG21 ILE A 41 -2.114 3.328 -0.078 1.00 1.57 H new ATOM 0 HG22 ILE A 41 -2.895 4.017 1.365 1.00 1.57 H new ATOM 0 HG23 ILE A 41 -2.689 2.256 1.220 1.00 1.57 H new ATOM 0 HD11 ILE A 41 -3.884 -0.024 -1.700 1.00 1.57 H new ATOM 0 HD12 ILE A 41 -2.987 0.493 -0.252 1.00 1.57 H new ATOM 0 HD13 ILE A 41 -4.746 0.236 -0.165 1.00 1.57 H new ATOM 615 N SER A 42 -4.585 2.398 3.144 1.00 0.65 N ATOM 616 CA SER A 42 -4.034 2.667 4.484 1.00 0.77 C ATOM 617 C SER A 42 -2.558 3.056 4.390 1.00 0.65 C ATOM 618 O SER A 42 -1.806 2.423 3.653 1.00 0.61 O ATOM 619 CB SER A 42 -4.179 1.408 5.345 1.00 0.93 C ATOM 620 OG SER A 42 -3.401 1.470 6.524 1.00 1.34 O ATOM 0 H SER A 42 -4.387 1.448 2.830 1.00 0.65 H new ATOM 0 HA SER A 42 -4.582 3.494 4.935 1.00 0.77 H new ATOM 0 HB2 SER A 42 -5.227 1.272 5.611 1.00 0.93 H new ATOM 0 HB3 SER A 42 -3.882 0.536 4.762 1.00 0.93 H new ATOM 0 HG SER A 42 -3.526 0.647 7.042 1.00 1.34 H new ATOM 626 N GLU A 43 -2.089 4.035 5.171 1.00 0.65 N ATOM 627 CA GLU A 43 -0.670 4.398 5.179 1.00 0.57 C ATOM 628 C GLU A 43 0.238 3.415 5.938 1.00 0.50 C ATOM 629 O GLU A 43 1.449 3.621 5.981 1.00 0.57 O ATOM 630 CB GLU A 43 -0.446 5.848 5.610 1.00 0.69 C ATOM 631 CG GLU A 43 -0.713 6.163 7.076 1.00 0.77 C ATOM 632 CD GLU A 43 0.005 7.456 7.472 1.00 1.28 C ATOM 633 OE1 GLU A 43 -0.533 8.563 7.230 1.00 2.47 O ATOM 634 OE2 GLU A 43 1.123 7.378 8.037 1.00 1.78 O ATOM 0 H GLU A 43 -2.669 4.587 5.803 1.00 0.65 H new ATOM 0 HA GLU A 43 -0.356 4.315 4.138 1.00 0.57 H new ATOM 0 HB2 GLU A 43 0.586 6.117 5.384 1.00 0.69 H new ATOM 0 HB3 GLU A 43 -1.083 6.489 5.000 1.00 0.69 H new ATOM 0 HG2 GLU A 43 -1.785 6.266 7.245 1.00 0.77 H new ATOM 0 HG3 GLU A 43 -0.369 5.340 7.702 1.00 0.77 H new ATOM 641 N ASN A 44 -0.304 2.332 6.500 1.00 0.54 N ATOM 642 CA ASN A 44 0.477 1.201 7.023 1.00 0.59 C ATOM 643 C ASN A 44 0.219 -0.142 6.297 1.00 0.68 C ATOM 644 O ASN A 44 1.051 -1.045 6.383 1.00 1.46 O ATOM 645 CB ASN A 44 0.318 1.153 8.554 1.00 0.83 C ATOM 646 CG ASN A 44 -1.060 0.794 9.031 1.00 1.16 C ATOM 647 OD1 ASN A 44 -1.620 -0.245 8.722 1.00 2.04 O ATOM 648 ND2 ASN A 44 -1.639 1.641 9.834 1.00 1.30 N ATOM 0 H ASN A 44 -1.311 2.211 6.608 1.00 0.54 H new ATOM 0 HA ASN A 44 1.530 1.371 6.800 1.00 0.59 H new ATOM 0 HB2 ASN A 44 1.027 0.430 8.957 1.00 0.83 H new ATOM 0 HB3 ASN A 44 0.588 2.126 8.964 1.00 0.83 H new ATOM 0 HD21 ASN A 44 -2.566 1.437 10.208 1.00 1.30 H new ATOM 0 HD22 ASN A 44 -1.166 2.508 10.089 1.00 1.30 H new ATOM 655 N GLY A 45 -0.873 -0.262 5.539 1.00 0.67 N ATOM 656 CA GLY A 45 -1.354 -1.508 4.929 1.00 0.76 C ATOM 657 C GLY A 45 -0.643 -2.009 3.666 1.00 0.93 C ATOM 658 O GLY A 45 -1.239 -2.003 2.589 1.00 2.13 O ATOM 0 H GLY A 45 -1.471 0.536 5.324 1.00 0.67 H new ATOM 0 HA2 GLY A 45 -1.293 -2.294 5.681 1.00 0.76 H new ATOM 0 HA3 GLY A 45 -2.409 -1.378 4.689 1.00 0.76 H new ATOM 662 N TRP A 46 0.599 -2.466 3.822 1.00 0.56 N ATOM 663 CA TRP A 46 1.470 -3.015 2.770 1.00 0.44 C ATOM 664 C TRP A 46 0.784 -3.956 1.757 1.00 0.39 C ATOM 665 O TRP A 46 -0.094 -4.744 2.126 1.00 0.40 O ATOM 666 CB TRP A 46 2.571 -3.820 3.465 1.00 0.44 C ATOM 667 CG TRP A 46 3.562 -4.495 2.569 1.00 0.46 C ATOM 668 CD1 TRP A 46 4.540 -3.894 1.856 1.00 0.59 C ATOM 669 CD2 TRP A 46 3.616 -5.907 2.205 1.00 0.47 C ATOM 670 NE1 TRP A 46 5.233 -4.844 1.130 1.00 0.65 N ATOM 671 CE2 TRP A 46 4.710 -6.104 1.315 1.00 0.56 C ATOM 672 CE3 TRP A 46 2.827 -7.035 2.518 1.00 0.53 C ATOM 673 CZ2 TRP A 46 5.024 -7.363 0.787 1.00 0.63 C ATOM 674 CZ3 TRP A 46 3.133 -8.306 1.995 1.00 0.64 C ATOM 675 CH2 TRP A 46 4.229 -8.469 1.132 1.00 0.65 C ATOM 0 H TRP A 46 1.055 -2.465 4.735 1.00 0.56 H new ATOM 0 HA TRP A 46 1.825 -2.160 2.195 1.00 0.44 H new ATOM 0 HB2 TRP A 46 3.113 -3.152 4.134 1.00 0.44 H new ATOM 0 HB3 TRP A 46 2.099 -4.580 4.088 1.00 0.44 H new ATOM 0 HD1 TRP A 46 4.748 -2.834 1.854 1.00 0.59 H new ATOM 0 HE1 TRP A 46 6.033 -4.637 0.531 1.00 0.65 H new ATOM 0 HE3 TRP A 46 1.974 -6.921 3.170 1.00 0.53 H new ATOM 0 HZ2 TRP A 46 5.867 -7.482 0.123 1.00 0.63 H new ATOM 0 HZ3 TRP A 46 2.523 -9.158 2.258 1.00 0.64 H new ATOM 0 HH2 TRP A 46 4.461 -9.445 0.733 1.00 0.65 H new ATOM 686 N CYS A 47 1.267 -3.960 0.508 1.00 0.44 N ATOM 687 CA CYS A 47 0.843 -4.867 -0.559 1.00 0.43 C ATOM 688 C CYS A 47 1.992 -5.671 -1.185 1.00 0.45 C ATOM 689 O CYS A 47 3.155 -5.270 -1.200 1.00 0.48 O ATOM 690 CB CYS A 47 0.085 -4.046 -1.609 1.00 0.44 C ATOM 691 SG CYS A 47 1.225 -3.233 -2.741 1.00 0.40 S ATOM 0 H CYS A 47 1.990 -3.307 0.205 1.00 0.44 H new ATOM 0 HA CYS A 47 0.191 -5.624 -0.124 1.00 0.43 H new ATOM 0 HB2 CYS A 47 -0.586 -4.697 -2.169 1.00 0.44 H new ATOM 0 HB3 CYS A 47 -0.535 -3.299 -1.113 1.00 0.44 H new ATOM 0 HG CYS A 47 1.055 -1.946 -2.677 1.00 0.40 H new ATOM 696 N ARG A 48 1.638 -6.803 -1.798 1.00 0.57 N ATOM 697 CA ARG A 48 2.542 -7.684 -2.559 1.00 0.72 C ATOM 698 C ARG A 48 2.971 -7.104 -3.917 1.00 0.89 C ATOM 699 O ARG A 48 3.624 -7.814 -4.687 1.00 1.40 O ATOM 700 CB ARG A 48 1.864 -9.063 -2.734 1.00 0.89 C ATOM 701 CG ARG A 48 1.763 -9.898 -1.459 1.00 1.24 C ATOM 702 CD ARG A 48 2.957 -10.839 -1.262 1.00 2.11 C ATOM 703 NE ARG A 48 2.811 -11.606 -0.014 1.00 3.30 N ATOM 704 CZ ARG A 48 3.467 -12.689 0.357 1.00 4.30 C ATOM 705 NH1 ARG A 48 4.378 -13.265 -0.369 1.00 4.64 N ATOM 706 NH2 ARG A 48 3.185 -13.216 1.508 1.00 5.63 N ATOM 0 H ARG A 48 0.679 -7.149 -1.780 1.00 0.57 H new ATOM 0 HA ARG A 48 3.464 -7.783 -1.986 1.00 0.72 H new ATOM 0 HB2 ARG A 48 0.860 -8.910 -3.131 1.00 0.89 H new ATOM 0 HB3 ARG A 48 2.419 -9.632 -3.480 1.00 0.89 H new ATOM 0 HG2 ARG A 48 1.687 -9.231 -0.600 1.00 1.24 H new ATOM 0 HG3 ARG A 48 0.845 -10.486 -1.488 1.00 1.24 H new ATOM 0 HD2 ARG A 48 3.032 -11.522 -2.108 1.00 2.11 H new ATOM 0 HD3 ARG A 48 3.881 -10.262 -1.235 1.00 2.11 H new ATOM 0 HE ARG A 48 2.116 -11.257 0.646 1.00 3.30 H new ATOM 0 HH11 ARG A 48 4.621 -12.881 -1.282 1.00 4.64 H new ATOM 0 HH12 ARG A 48 4.850 -14.101 -0.026 1.00 4.64 H new ATOM 0 HH21 ARG A 48 2.471 -12.793 2.101 1.00 5.63 H new ATOM 0 HH22 ARG A 48 3.677 -14.053 1.820 1.00 5.63 H new ATOM 720 N LEU A 49 2.616 -5.858 -4.238 1.00 0.67 N ATOM 721 CA LEU A 49 2.996 -5.161 -5.474 1.00 0.80 C ATOM 722 C LEU A 49 4.130 -4.144 -5.235 1.00 0.78 C ATOM 723 O LEU A 49 4.929 -3.925 -6.147 1.00 1.16 O ATOM 724 CB LEU A 49 1.710 -4.557 -6.076 1.00 1.04 C ATOM 725 CG LEU A 49 1.733 -4.307 -7.597 1.00 1.47 C ATOM 726 CD1 LEU A 49 0.308 -4.212 -8.141 1.00 3.14 C ATOM 727 CD2 LEU A 49 2.416 -3.003 -7.996 1.00 3.24 C ATOM 0 H LEU A 49 2.036 -5.285 -3.625 1.00 0.67 H new ATOM 0 HA LEU A 49 3.423 -5.852 -6.201 1.00 0.80 H new ATOM 0 HB2 LEU A 49 0.878 -5.223 -5.849 1.00 1.04 H new ATOM 0 HB3 LEU A 49 1.507 -3.611 -5.575 1.00 1.04 H new ATOM 0 HG LEU A 49 2.290 -5.149 -8.009 1.00 1.47 H new ATOM 0 HD11 LEU A 49 0.340 -4.035 -9.216 1.00 3.14 H new ATOM 0 HD12 LEU A 49 -0.220 -5.144 -7.942 1.00 3.14 H new ATOM 0 HD13 LEU A 49 -0.213 -3.388 -7.653 1.00 3.14 H new ATOM 0 HD21 LEU A 49 2.393 -2.897 -9.081 1.00 3.24 H new ATOM 0 HD22 LEU A 49 1.893 -2.163 -7.538 1.00 3.24 H new ATOM 0 HD23 LEU A 49 3.451 -3.015 -7.655 1.00 3.24 H new ATOM 739 N TYR A 50 4.234 -3.596 -4.013 1.00 0.77 N ATOM 740 CA TYR A 50 5.209 -2.598 -3.536 1.00 0.83 C ATOM 741 C TYR A 50 6.490 -2.478 -4.393 1.00 1.12 C ATOM 742 O TYR A 50 7.314 -3.393 -4.456 1.00 1.61 O ATOM 743 CB TYR A 50 5.505 -2.841 -2.038 1.00 1.10 C ATOM 744 CG TYR A 50 6.545 -3.893 -1.668 1.00 1.48 C ATOM 745 CD1 TYR A 50 6.426 -5.232 -2.097 1.00 3.01 C ATOM 746 CD2 TYR A 50 7.648 -3.520 -0.874 1.00 1.91 C ATOM 747 CE1 TYR A 50 7.453 -6.162 -1.824 1.00 3.81 C ATOM 748 CE2 TYR A 50 8.655 -4.453 -0.568 1.00 2.64 C ATOM 749 CZ TYR A 50 8.585 -5.765 -1.080 1.00 3.31 C ATOM 750 OH TYR A 50 9.619 -6.616 -0.854 1.00 4.27 O ATOM 0 H TYR A 50 3.586 -3.861 -3.271 1.00 0.77 H new ATOM 0 HA TYR A 50 4.745 -1.619 -3.654 1.00 0.83 H new ATOM 0 HB2 TYR A 50 5.822 -1.893 -1.604 1.00 1.10 H new ATOM 0 HB3 TYR A 50 4.568 -3.116 -1.554 1.00 1.10 H new ATOM 0 HD1 TYR A 50 5.545 -5.547 -2.637 1.00 3.01 H new ATOM 0 HD2 TYR A 50 7.721 -2.510 -0.498 1.00 1.91 H new ATOM 0 HE1 TYR A 50 7.372 -7.177 -2.184 1.00 3.81 H new ATOM 0 HE2 TYR A 50 9.484 -4.164 0.061 1.00 2.64 H new ATOM 0 HH TYR A 50 10.452 -6.105 -0.776 1.00 4.27 H new