USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 444 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 ASN : amide:sc= -0.149 X(o=-0.15,f=-0.31) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 165:sc= -0.61 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.189 K(o=-0.19,f=-2!) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 MET CE :methyl 179:sc= -4.36 (180deg=-4.37) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.0467 K(o=-0.047,f=-1.2) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.095) USER MOD ----------------------------------------------------------------- ATOM 66 N ASN A 8 2.433 -10.459 -2.643 1.00 0.00 N ATOM 67 CA ASN A 8 3.230 -9.686 -1.697 1.00 0.00 C ATOM 68 C ASN A 8 2.360 -8.683 -0.947 1.00 0.00 C ATOM 69 O ASN A 8 1.645 -7.885 -1.555 1.00 0.00 O ATOM 70 CB ASN A 8 4.358 -8.955 -2.427 1.00 0.00 C ATOM 71 CG ASN A 8 5.212 -9.892 -3.259 1.00 0.00 C ATOM 72 OD1 ASN A 8 4.736 -10.492 -4.223 1.00 0.00 O ATOM 73 ND2 ASN A 8 6.481 -10.022 -2.889 1.00 0.00 N ATOM 0 HA ASN A 8 3.663 -10.377 -0.974 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.931 -8.187 -3.073 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.988 -8.445 -1.698 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.104 -10.639 -3.411 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.833 -9.505 -2.083 1.00 0.00 H new ATOM 80 N THR A 9 2.426 -8.727 0.381 1.00 0.00 N ATOM 81 CA THR A 9 1.644 -7.823 1.215 1.00 0.00 C ATOM 82 C THR A 9 2.528 -6.747 1.837 1.00 0.00 C ATOM 83 O THR A 9 3.684 -7.000 2.176 1.00 0.00 O ATOM 84 CB THR A 9 0.915 -8.584 2.338 1.00 0.00 C ATOM 85 OG1 THR A 9 1.828 -9.456 3.013 1.00 0.00 O ATOM 86 CG2 THR A 9 -0.246 -9.393 1.778 1.00 0.00 C ATOM 0 H THR A 9 3.013 -9.379 0.901 1.00 0.00 H new ATOM 0 HA THR A 9 0.905 -7.353 0.566 1.00 0.00 H new ATOM 0 HB THR A 9 0.522 -7.854 3.045 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.356 -9.935 3.726 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.746 -9.922 2.590 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.955 -8.723 1.291 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.130 -10.114 1.052 1.00 0.00 H new ATOM 94 N TYR A 10 1.976 -5.548 1.985 1.00 0.00 N ATOM 95 CA TYR A 10 2.715 -4.433 2.565 1.00 0.00 C ATOM 96 C TYR A 10 1.869 -3.699 3.601 1.00 0.00 C ATOM 97 O TYR A 10 0.669 -3.501 3.412 1.00 0.00 O ATOM 98 CB TYR A 10 3.157 -3.462 1.469 1.00 0.00 C ATOM 99 CG TYR A 10 4.222 -4.024 0.555 1.00 0.00 C ATOM 100 CD1 TYR A 10 3.959 -5.119 -0.260 1.00 0.00 C ATOM 101 CD2 TYR A 10 5.491 -3.460 0.505 1.00 0.00 C ATOM 102 CE1 TYR A 10 4.930 -5.636 -1.096 1.00 0.00 C ATOM 103 CE2 TYR A 10 6.467 -3.969 -0.330 1.00 0.00 C ATOM 104 CZ TYR A 10 6.182 -5.058 -1.127 1.00 0.00 C ATOM 105 OH TYR A 10 7.150 -5.569 -1.960 1.00 0.00 O ATOM 0 H TYR A 10 1.019 -5.323 1.711 1.00 0.00 H new ATOM 0 HA TYR A 10 3.598 -4.834 3.063 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.289 -3.182 0.872 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.533 -2.550 1.933 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.979 -5.573 -0.239 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.718 -2.609 1.130 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.710 -6.488 -1.722 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.447 -3.517 -0.358 1.00 0.00 H new ATOM 0 HH TYR A 10 7.881 -4.922 -2.047 1.00 0.00 H new ATOM 115 N VAL A 11 2.505 -3.296 4.696 1.00 0.00 N ATOM 116 CA VAL A 11 1.813 -2.581 5.762 1.00 0.00 C ATOM 117 C VAL A 11 2.148 -1.094 5.734 1.00 0.00 C ATOM 118 O VAL A 11 3.288 -0.708 5.477 1.00 0.00 O ATOM 119 CB VAL A 11 2.175 -3.151 7.147 1.00 0.00 C ATOM 120 CG1 VAL A 11 3.643 -2.902 7.460 1.00 0.00 C ATOM 121 CG2 VAL A 11 1.282 -2.548 8.221 1.00 0.00 C ATOM 0 H VAL A 11 3.498 -3.452 4.868 1.00 0.00 H new ATOM 0 HA VAL A 11 0.745 -2.713 5.590 1.00 0.00 H new ATOM 0 HB VAL A 11 2.009 -4.228 7.132 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.880 -3.311 8.442 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.263 -3.386 6.706 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.839 -1.830 7.457 1.00 0.00 H new ATOM 0 HG21 VAL A 11 1.551 -2.962 9.193 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.413 -1.466 8.238 1.00 0.00 H new ATOM 0 HG23 VAL A 11 0.240 -2.784 8.003 1.00 0.00 H new ATOM 131 N ALA A 12 1.145 -0.263 6.000 1.00 0.00 N ATOM 132 CA ALA A 12 1.333 1.183 6.008 1.00 0.00 C ATOM 133 C ALA A 12 2.055 1.636 7.272 1.00 0.00 C ATOM 134 O ALA A 12 1.558 1.451 8.384 1.00 0.00 O ATOM 135 CB ALA A 12 -0.008 1.890 5.881 1.00 0.00 C ATOM 0 H ALA A 12 0.195 -0.566 6.213 1.00 0.00 H new ATOM 0 HA ALA A 12 1.954 1.449 5.152 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.147 2.969 5.888 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.486 1.599 4.946 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.648 1.610 6.718 1.00 0.00 H new ATOM 141 N LEU A 13 3.230 2.229 7.096 1.00 0.00 N ATOM 142 CA LEU A 13 4.022 2.709 8.224 1.00 0.00 C ATOM 143 C LEU A 13 3.414 3.976 8.817 1.00 0.00 C ATOM 144 O LEU A 13 3.356 4.137 10.036 1.00 0.00 O ATOM 145 CB LEU A 13 5.462 2.979 7.784 1.00 0.00 C ATOM 146 CG LEU A 13 6.200 1.801 7.146 1.00 0.00 C ATOM 147 CD1 LEU A 13 7.511 2.265 6.529 1.00 0.00 C ATOM 148 CD2 LEU A 13 6.450 0.708 8.174 1.00 0.00 C ATOM 0 H LEU A 13 3.656 2.389 6.183 1.00 0.00 H new ATOM 0 HA LEU A 13 4.022 1.935 8.991 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.455 3.806 7.073 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.030 3.311 8.653 1.00 0.00 H new ATOM 0 HG LEU A 13 5.574 1.390 6.354 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.023 1.414 6.080 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.308 3.013 5.762 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.143 2.701 7.303 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.976 -0.122 7.702 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.056 1.106 8.988 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.497 0.356 8.570 1.00 0.00 H new ATOM 160 N TYR A 14 2.959 4.870 7.947 1.00 0.00 N ATOM 161 CA TYR A 14 2.354 6.123 8.384 1.00 0.00 C ATOM 162 C TYR A 14 1.047 6.385 7.643 1.00 0.00 C ATOM 163 O TYR A 14 0.765 5.766 6.617 1.00 0.00 O ATOM 164 CB TYR A 14 3.322 7.286 8.159 1.00 0.00 C ATOM 165 CG TYR A 14 4.766 6.935 8.440 1.00 0.00 C ATOM 166 CD1 TYR A 14 5.570 6.379 7.453 1.00 0.00 C ATOM 167 CD2 TYR A 14 5.325 7.160 9.692 1.00 0.00 C ATOM 168 CE1 TYR A 14 6.890 6.056 7.705 1.00 0.00 C ATOM 169 CE2 TYR A 14 6.644 6.841 9.952 1.00 0.00 C ATOM 170 CZ TYR A 14 7.422 6.289 8.956 1.00 0.00 C ATOM 171 OH TYR A 14 8.736 5.970 9.212 1.00 0.00 O ATOM 0 H TYR A 14 2.997 4.751 6.935 1.00 0.00 H new ATOM 0 HA TYR A 14 2.136 6.040 9.449 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.234 7.627 7.127 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.029 8.120 8.796 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.157 6.196 6.472 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.719 7.591 10.475 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.501 5.624 6.927 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.064 7.023 10.930 1.00 0.00 H new ATOM 0 HH TYR A 14 8.953 6.198 10.140 1.00 0.00 H new ATOM 181 N LYS A 15 0.250 7.308 8.171 1.00 0.00 N ATOM 182 CA LYS A 15 -1.028 7.656 7.561 1.00 0.00 C ATOM 183 C LYS A 15 -0.822 8.510 6.314 1.00 0.00 C ATOM 184 O LYS A 15 -0.035 9.457 6.322 1.00 0.00 O ATOM 185 CB LYS A 15 -1.909 8.404 8.565 1.00 0.00 C ATOM 186 CG LYS A 15 -3.193 8.945 7.962 1.00 0.00 C ATOM 187 CD LYS A 15 -3.951 9.814 8.951 1.00 0.00 C ATOM 188 CE LYS A 15 -3.287 11.172 9.123 1.00 0.00 C ATOM 189 NZ LYS A 15 -3.569 11.762 10.460 1.00 0.00 N ATOM 0 H LYS A 15 0.467 7.829 9.021 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.526 6.732 7.268 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.158 7.733 9.387 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.340 9.231 8.989 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.960 9.526 7.070 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.825 8.115 7.646 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.976 9.950 8.606 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.003 9.309 9.915 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.210 11.069 8.992 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.640 11.850 8.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.099 12.687 10.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.595 11.884 10.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.210 11.128 11.202 1.00 0.00 H new ATOM 203 N PHE A 16 -1.533 8.170 5.245 1.00 0.00 N ATOM 204 CA PHE A 16 -1.428 8.906 3.991 1.00 0.00 C ATOM 205 C PHE A 16 -2.698 9.709 3.723 1.00 0.00 C ATOM 206 O PHE A 16 -3.809 9.224 3.939 1.00 0.00 O ATOM 207 CB PHE A 16 -1.166 7.944 2.830 1.00 0.00 C ATOM 208 CG PHE A 16 -0.795 8.636 1.550 1.00 0.00 C ATOM 209 CD1 PHE A 16 -1.774 9.157 0.720 1.00 0.00 C ATOM 210 CD2 PHE A 16 0.533 8.766 1.177 1.00 0.00 C ATOM 211 CE1 PHE A 16 -1.436 9.793 -0.459 1.00 0.00 C ATOM 212 CE2 PHE A 16 0.878 9.402 -0.001 1.00 0.00 C ATOM 213 CZ PHE A 16 -0.108 9.917 -0.820 1.00 0.00 C ATOM 0 H PHE A 16 -2.189 7.389 5.222 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.591 9.599 4.076 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.365 7.260 3.109 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.057 7.339 2.662 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.814 9.065 0.998 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.308 8.366 1.814 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.209 10.193 -1.098 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.917 9.496 -0.281 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.158 10.415 -1.740 1.00 0.00 H new ATOM 223 N VAL A 17 -2.525 10.940 3.253 1.00 0.00 N ATOM 224 CA VAL A 17 -3.656 11.811 2.955 1.00 0.00 C ATOM 225 C VAL A 17 -3.746 12.102 1.461 1.00 0.00 C ATOM 226 O VAL A 17 -3.110 13.020 0.943 1.00 0.00 O ATOM 227 CB VAL A 17 -3.555 13.143 3.722 1.00 0.00 C ATOM 228 CG1 VAL A 17 -4.754 14.027 3.415 1.00 0.00 C ATOM 229 CG2 VAL A 17 -3.439 12.888 5.217 1.00 0.00 C ATOM 0 H VAL A 17 -1.612 11.357 3.070 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.555 11.284 3.274 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.656 13.665 3.395 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.666 14.964 3.965 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.788 14.236 2.346 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.669 13.516 3.713 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.369 13.840 5.744 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.319 12.346 5.563 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.546 12.296 5.417 1.00 0.00 H new ATOM 239 N PRO A 18 -4.556 11.303 0.750 1.00 0.00 N ATOM 240 CA PRO A 18 -4.750 11.457 -0.695 1.00 0.00 C ATOM 241 C PRO A 18 -5.529 12.721 -1.044 1.00 0.00 C ATOM 242 O PRO A 18 -6.740 12.789 -0.840 1.00 0.00 O ATOM 243 CB PRO A 18 -5.552 10.211 -1.079 1.00 0.00 C ATOM 244 CG PRO A 18 -6.262 9.817 0.170 1.00 0.00 C ATOM 245 CD PRO A 18 -5.344 10.189 1.302 1.00 0.00 C ATOM 0 HA PRO A 18 -3.803 11.552 -1.226 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.256 10.426 -1.883 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.899 9.413 -1.431 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.217 10.335 0.256 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.477 8.748 0.177 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.901 10.492 2.188 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.708 9.353 1.595 1.00 0.00 H new ATOM 253 N GLN A 19 -4.825 13.717 -1.570 1.00 0.00 N ATOM 254 CA GLN A 19 -5.451 14.979 -1.947 1.00 0.00 C ATOM 255 C GLN A 19 -6.467 14.769 -3.065 1.00 0.00 C ATOM 256 O GLN A 19 -7.515 15.415 -3.093 1.00 0.00 O ATOM 257 CB GLN A 19 -4.390 15.988 -2.390 1.00 0.00 C ATOM 258 CG GLN A 19 -3.457 16.420 -1.269 1.00 0.00 C ATOM 259 CD GLN A 19 -2.871 17.799 -1.498 1.00 0.00 C ATOM 260 OE1 GLN A 19 -3.445 18.620 -2.214 1.00 0.00 O ATOM 261 NE2 GLN A 19 -1.721 18.062 -0.888 1.00 0.00 N ATOM 0 H GLN A 19 -3.821 13.675 -1.745 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.973 15.371 -1.074 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.799 15.552 -3.196 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.886 16.868 -2.799 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -4.002 16.413 -0.325 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.647 15.696 -1.176 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.280 17.352 -0.303 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.279 18.974 -1.004 1.00 0.00 H new ATOM 270 N GLU A 20 -6.150 13.863 -3.985 1.00 0.00 N ATOM 271 CA GLU A 20 -7.036 13.570 -5.105 1.00 0.00 C ATOM 272 C GLU A 20 -7.445 12.100 -5.105 1.00 0.00 C ATOM 273 O GLU A 20 -6.697 11.236 -4.650 1.00 0.00 O ATOM 274 CB GLU A 20 -6.353 13.920 -6.429 1.00 0.00 C ATOM 275 CG GLU A 20 -5.998 15.392 -6.560 1.00 0.00 C ATOM 276 CD GLU A 20 -5.065 15.666 -7.724 1.00 0.00 C ATOM 277 OE1 GLU A 20 -5.527 15.597 -8.882 1.00 0.00 O ATOM 278 OE2 GLU A 20 -3.875 15.949 -7.476 1.00 0.00 O ATOM 0 H GLU A 20 -5.287 13.320 -3.976 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.933 14.179 -4.994 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.445 13.326 -6.528 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.009 13.638 -7.252 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.912 15.972 -6.687 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.530 15.733 -5.636 1.00 0.00 H new ATOM 285 N ASN A 21 -8.640 11.825 -5.619 1.00 0.00 N ATOM 286 CA ASN A 21 -9.151 10.460 -5.677 1.00 0.00 C ATOM 287 C ASN A 21 -8.052 9.485 -6.088 1.00 0.00 C ATOM 288 O ASN A 21 -7.862 8.446 -5.457 1.00 0.00 O ATOM 289 CB ASN A 21 -10.320 10.372 -6.660 1.00 0.00 C ATOM 290 CG ASN A 21 -11.558 11.086 -6.152 1.00 0.00 C ATOM 291 OD1 ASN A 21 -12.222 10.617 -5.227 1.00 0.00 O ATOM 292 ND2 ASN A 21 -11.873 12.226 -6.755 1.00 0.00 N ATOM 0 H ASN A 21 -9.272 12.529 -6.001 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.501 10.187 -4.681 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.021 10.804 -7.615 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -10.558 9.324 -6.844 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.695 12.751 -6.456 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.293 12.577 -7.518 1.00 0.00 H new ATOM 299 N GLU A 22 -7.330 9.829 -7.151 1.00 0.00 N ATOM 300 CA GLU A 22 -6.250 8.983 -7.646 1.00 0.00 C ATOM 301 C GLU A 22 -5.447 8.394 -6.490 1.00 0.00 C ATOM 302 O GLU A 22 -5.178 7.193 -6.456 1.00 0.00 O ATOM 303 CB GLU A 22 -5.327 9.784 -8.567 1.00 0.00 C ATOM 304 CG GLU A 22 -6.031 10.356 -9.786 1.00 0.00 C ATOM 305 CD GLU A 22 -5.062 10.782 -10.872 1.00 0.00 C ATOM 306 OE1 GLU A 22 -4.622 9.910 -11.650 1.00 0.00 O ATOM 307 OE2 GLU A 22 -4.744 11.988 -10.944 1.00 0.00 O ATOM 0 H GLU A 22 -7.473 10.686 -7.685 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.694 8.164 -8.211 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.881 10.600 -7.999 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.511 9.142 -8.897 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.717 9.610 -10.188 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.633 11.213 -9.485 1.00 0.00 H new ATOM 314 N ASP A 23 -5.067 9.248 -5.546 1.00 0.00 N ATOM 315 CA ASP A 23 -4.295 8.813 -4.387 1.00 0.00 C ATOM 316 C ASP A 23 -5.118 7.878 -3.506 1.00 0.00 C ATOM 317 O ASP A 23 -6.342 7.809 -3.628 1.00 0.00 O ATOM 318 CB ASP A 23 -3.830 10.022 -3.574 1.00 0.00 C ATOM 319 CG ASP A 23 -2.857 10.895 -4.341 1.00 0.00 C ATOM 320 OD1 ASP A 23 -3.212 11.348 -5.450 1.00 0.00 O ATOM 321 OD2 ASP A 23 -1.740 11.127 -3.832 1.00 0.00 O ATOM 0 H ASP A 23 -5.281 10.245 -5.560 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.421 8.269 -4.747 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.696 10.616 -3.284 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.358 9.678 -2.654 1.00 0.00 H new ATOM 326 N LEU A 24 -4.438 7.158 -2.620 1.00 0.00 N ATOM 327 CA LEU A 24 -5.105 6.226 -1.718 1.00 0.00 C ATOM 328 C LEU A 24 -4.914 6.643 -0.264 1.00 0.00 C ATOM 329 O LEU A 24 -3.870 7.181 0.105 1.00 0.00 O ATOM 330 CB LEU A 24 -4.568 4.809 -1.929 1.00 0.00 C ATOM 331 CG LEU A 24 -4.777 3.832 -0.771 1.00 0.00 C ATOM 332 CD1 LEU A 24 -6.260 3.571 -0.555 1.00 0.00 C ATOM 333 CD2 LEU A 24 -4.036 2.529 -1.032 1.00 0.00 C ATOM 0 H LEU A 24 -3.425 7.202 -2.507 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.171 6.242 -1.943 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.039 4.392 -2.819 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.500 4.874 -2.135 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.372 4.281 0.136 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.390 2.874 0.273 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.764 4.509 -0.322 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.690 3.143 -1.461 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.196 1.846 -0.198 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.410 2.075 -1.950 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.970 2.731 -1.136 1.00 0.00 H new ATOM 345 N GLU A 25 -5.927 6.388 0.558 1.00 0.00 N ATOM 346 CA GLU A 25 -5.869 6.737 1.973 1.00 0.00 C ATOM 347 C GLU A 25 -5.527 5.515 2.821 1.00 0.00 C ATOM 348 O GLU A 25 -6.319 4.578 2.926 1.00 0.00 O ATOM 349 CB GLU A 25 -7.202 7.332 2.430 1.00 0.00 C ATOM 350 CG GLU A 25 -7.127 8.028 3.778 1.00 0.00 C ATOM 351 CD GLU A 25 -8.409 8.759 4.129 1.00 0.00 C ATOM 352 OE1 GLU A 25 -8.707 9.780 3.475 1.00 0.00 O ATOM 353 OE2 GLU A 25 -9.113 8.311 5.057 1.00 0.00 O ATOM 0 H GLU A 25 -6.797 5.941 0.269 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.084 7.481 2.105 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.548 8.045 1.681 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.946 6.537 2.482 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.910 7.291 4.551 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.299 8.737 3.771 1.00 0.00 H new ATOM 360 N MET A 26 -4.342 5.532 3.423 1.00 0.00 N ATOM 361 CA MET A 26 -3.896 4.426 4.262 1.00 0.00 C ATOM 362 C MET A 26 -3.541 4.914 5.662 1.00 0.00 C ATOM 363 O MET A 26 -3.239 6.091 5.861 1.00 0.00 O ATOM 364 CB MET A 26 -2.688 3.733 3.629 1.00 0.00 C ATOM 365 CG MET A 26 -1.710 4.695 2.974 1.00 0.00 C ATOM 366 SD MET A 26 -0.321 3.850 2.195 1.00 0.00 S ATOM 367 CE MET A 26 0.921 5.140 2.224 1.00 0.00 C ATOM 0 H MET A 26 -3.674 6.299 3.345 1.00 0.00 H new ATOM 0 HA MET A 26 -4.715 3.711 4.343 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.165 3.161 4.395 1.00 0.00 H new ATOM 0 HB3 MET A 26 -3.038 3.020 2.883 1.00 0.00 H new ATOM 0 HG2 MET A 26 -2.236 5.288 2.225 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.333 5.390 3.724 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.847 4.763 1.791 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.571 5.995 1.645 1.00 0.00 H new ATOM 0 HE3 MET A 26 1.101 5.448 3.254 1.00 0.00 H new ATOM 377 N ARG A 27 -3.580 4.004 6.629 1.00 0.00 N ATOM 378 CA ARG A 27 -3.263 4.344 8.012 1.00 0.00 C ATOM 379 C ARG A 27 -2.206 3.399 8.575 1.00 0.00 C ATOM 380 O ARG A 27 -1.972 2.308 8.055 1.00 0.00 O ATOM 381 CB ARG A 27 -4.525 4.287 8.875 1.00 0.00 C ATOM 382 CG ARG A 27 -5.289 5.600 8.923 1.00 0.00 C ATOM 383 CD ARG A 27 -6.620 5.444 9.641 1.00 0.00 C ATOM 384 NE ARG A 27 -6.492 5.645 11.082 1.00 0.00 N ATOM 385 CZ ARG A 27 -7.529 5.742 11.906 1.00 0.00 C ATOM 386 NH1 ARG A 27 -8.765 5.657 11.434 1.00 0.00 N ATOM 387 NH2 ARG A 27 -7.331 5.925 13.205 1.00 0.00 N ATOM 0 H ARG A 27 -3.828 3.026 6.481 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.865 5.359 8.029 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.183 3.507 8.491 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.249 4.000 9.890 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.687 6.354 9.430 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.462 5.959 7.908 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.336 6.160 9.237 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.021 4.449 9.448 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.554 5.715 11.477 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.921 5.517 10.436 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.560 5.732 12.069 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.382 5.991 13.572 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.128 5.999 13.837 1.00 0.00 H new ATOM 401 N PRO A 28 -1.549 3.827 9.664 1.00 0.00 N ATOM 402 CA PRO A 28 -0.506 3.035 10.322 1.00 0.00 C ATOM 403 C PRO A 28 -1.069 1.804 11.024 1.00 0.00 C ATOM 404 O PRO A 28 -1.728 1.914 12.057 1.00 0.00 O ATOM 405 CB PRO A 28 0.088 4.008 11.343 1.00 0.00 C ATOM 406 CG PRO A 28 -1.007 4.979 11.622 1.00 0.00 C ATOM 407 CD PRO A 28 -1.776 5.117 10.337 1.00 0.00 C ATOM 0 HA PRO A 28 0.222 2.647 9.609 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.398 3.489 12.250 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.970 4.510 10.945 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.651 4.621 12.425 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.604 5.940 11.941 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.836 5.294 10.520 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.412 5.952 9.738 1.00 0.00 H new ATOM 415 N GLY A 29 -0.805 0.631 10.457 1.00 0.00 N ATOM 416 CA GLY A 29 -1.292 -0.604 11.043 1.00 0.00 C ATOM 417 C GLY A 29 -2.215 -1.363 10.111 1.00 0.00 C ATOM 418 O GLY A 29 -2.557 -2.518 10.370 1.00 0.00 O ATOM 0 H GLY A 29 -0.262 0.514 9.601 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.444 -1.237 11.305 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.821 -0.379 11.969 1.00 0.00 H new ATOM 422 N ASP A 30 -2.621 -0.715 9.025 1.00 0.00 N ATOM 423 CA ASP A 30 -3.510 -1.337 8.051 1.00 0.00 C ATOM 424 C ASP A 30 -2.724 -2.207 7.075 1.00 0.00 C ATOM 425 O ASP A 30 -1.523 -2.013 6.884 1.00 0.00 O ATOM 426 CB ASP A 30 -4.291 -0.267 7.285 1.00 0.00 C ATOM 427 CG ASP A 30 -5.548 0.165 8.014 1.00 0.00 C ATOM 428 OD1 ASP A 30 -6.415 -0.699 8.264 1.00 0.00 O ATOM 429 OD2 ASP A 30 -5.665 1.366 8.335 1.00 0.00 O ATOM 0 H ASP A 30 -2.349 0.241 8.797 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.212 -1.972 8.591 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.651 0.601 7.125 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.559 -0.652 6.301 1.00 0.00 H new ATOM 434 N ILE A 31 -3.409 -3.166 6.461 1.00 0.00 N ATOM 435 CA ILE A 31 -2.775 -4.065 5.505 1.00 0.00 C ATOM 436 C ILE A 31 -3.082 -3.648 4.071 1.00 0.00 C ATOM 437 O ILE A 31 -4.196 -3.222 3.762 1.00 0.00 O ATOM 438 CB ILE A 31 -3.232 -5.521 5.713 1.00 0.00 C ATOM 439 CG1 ILE A 31 -3.020 -5.942 7.169 1.00 0.00 C ATOM 440 CG2 ILE A 31 -2.481 -6.451 4.772 1.00 0.00 C ATOM 441 CD1 ILE A 31 -1.563 -6.060 7.557 1.00 0.00 C ATOM 0 H ILE A 31 -4.403 -3.340 6.609 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.701 -4.002 5.677 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.296 -5.589 5.486 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.504 -5.217 7.823 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.511 -6.900 7.337 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.815 -7.476 4.931 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.678 -6.161 3.740 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.411 -6.383 4.970 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.488 -6.362 8.602 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.078 -6.807 6.928 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.071 -5.097 7.421 1.00 0.00 H new ATOM 453 N ILE A 32 -2.088 -3.775 3.198 1.00 0.00 N ATOM 454 CA ILE A 32 -2.253 -3.414 1.795 1.00 0.00 C ATOM 455 C ILE A 32 -1.724 -4.512 0.879 1.00 0.00 C ATOM 456 O ILE A 32 -0.627 -5.034 1.086 1.00 0.00 O ATOM 457 CB ILE A 32 -1.533 -2.093 1.465 1.00 0.00 C ATOM 458 CG1 ILE A 32 -2.091 -0.955 2.321 1.00 0.00 C ATOM 459 CG2 ILE A 32 -1.673 -1.769 -0.014 1.00 0.00 C ATOM 460 CD1 ILE A 32 -1.078 0.127 2.623 1.00 0.00 C ATOM 0 H ILE A 32 -1.160 -4.125 3.437 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.322 -3.287 1.625 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.473 -2.207 1.693 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.944 -0.510 1.808 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.462 -1.366 3.260 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.159 -0.833 -0.232 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.232 -2.571 -0.606 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.729 -1.671 -0.267 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.543 0.901 3.234 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.235 -0.304 3.164 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.724 0.565 1.690 1.00 0.00 H new ATOM 472 N THR A 33 -2.509 -4.857 -0.136 1.00 0.00 N ATOM 473 CA THR A 33 -2.119 -5.893 -1.086 1.00 0.00 C ATOM 474 C THR A 33 -1.479 -5.286 -2.329 1.00 0.00 C ATOM 475 O THR A 33 -2.167 -4.720 -3.180 1.00 0.00 O ATOM 476 CB THR A 33 -3.327 -6.749 -1.509 1.00 0.00 C ATOM 477 OG1 THR A 33 -3.919 -7.364 -0.360 1.00 0.00 O ATOM 478 CG2 THR A 33 -2.908 -7.821 -2.504 1.00 0.00 C ATOM 0 H THR A 33 -3.419 -4.435 -0.322 1.00 0.00 H new ATOM 0 HA THR A 33 -1.392 -6.529 -0.581 1.00 0.00 H new ATOM 0 HB THR A 33 -4.057 -6.096 -1.987 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.687 -7.905 -0.638 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.778 -8.413 -2.788 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.485 -7.349 -3.391 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.161 -8.470 -2.047 1.00 0.00 H new ATOM 486 N LEU A 34 -0.160 -5.408 -2.429 1.00 0.00 N ATOM 487 CA LEU A 34 0.573 -4.871 -3.571 1.00 0.00 C ATOM 488 C LEU A 34 0.237 -5.641 -4.844 1.00 0.00 C ATOM 489 O LEU A 34 0.534 -6.830 -4.960 1.00 0.00 O ATOM 490 CB LEU A 34 2.079 -4.930 -3.308 1.00 0.00 C ATOM 491 CG LEU A 34 2.941 -3.970 -4.128 1.00 0.00 C ATOM 492 CD1 LEU A 34 2.792 -2.547 -3.614 1.00 0.00 C ATOM 493 CD2 LEU A 34 4.400 -4.402 -4.093 1.00 0.00 C ATOM 0 H LEU A 34 0.424 -5.874 -1.734 1.00 0.00 H new ATOM 0 HA LEU A 34 0.274 -3.832 -3.708 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.251 -4.728 -2.251 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.421 -5.947 -3.499 1.00 0.00 H new ATOM 0 HG LEU A 34 2.599 -3.998 -5.163 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.413 -1.878 -4.210 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.749 -2.239 -3.692 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.107 -2.502 -2.571 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.999 -3.708 -4.682 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.754 -4.403 -3.062 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.493 -5.405 -4.510 1.00 0.00 H new ATOM 505 N LEU A 35 -0.382 -4.954 -5.798 1.00 0.00 N ATOM 506 CA LEU A 35 -0.757 -5.572 -7.065 1.00 0.00 C ATOM 507 C LEU A 35 0.261 -5.244 -8.153 1.00 0.00 C ATOM 508 O LEU A 35 0.765 -6.137 -8.833 1.00 0.00 O ATOM 509 CB LEU A 35 -2.148 -5.100 -7.493 1.00 0.00 C ATOM 510 CG LEU A 35 -3.238 -5.165 -6.423 1.00 0.00 C ATOM 511 CD1 LEU A 35 -4.442 -4.332 -6.835 1.00 0.00 C ATOM 512 CD2 LEU A 35 -3.648 -6.608 -6.167 1.00 0.00 C ATOM 0 H LEU A 35 -0.635 -3.969 -5.718 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.774 -6.653 -6.923 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.069 -4.070 -7.840 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -2.467 -5.700 -8.345 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.837 -4.752 -5.497 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -5.207 -4.391 -6.061 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.138 -3.294 -6.967 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.845 -4.714 -7.773 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -4.425 -6.635 -5.403 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -4.030 -7.047 -7.089 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -2.783 -7.177 -5.826 1.00 0.00 H new ATOM 524 N GLU A 36 0.559 -3.958 -8.310 1.00 0.00 N ATOM 525 CA GLU A 36 1.518 -3.514 -9.314 1.00 0.00 C ATOM 526 C GLU A 36 2.779 -2.962 -8.655 1.00 0.00 C ATOM 527 O GLU A 36 2.705 -2.177 -7.710 1.00 0.00 O ATOM 528 CB GLU A 36 0.890 -2.447 -10.214 1.00 0.00 C ATOM 529 CG GLU A 36 1.554 -2.332 -11.576 1.00 0.00 C ATOM 530 CD GLU A 36 0.629 -1.756 -12.629 1.00 0.00 C ATOM 531 OE1 GLU A 36 -0.173 -2.526 -13.199 1.00 0.00 O ATOM 532 OE2 GLU A 36 0.705 -0.536 -12.884 1.00 0.00 O ATOM 0 H GLU A 36 0.150 -3.206 -7.755 1.00 0.00 H new ATOM 0 HA GLU A 36 1.794 -4.375 -9.922 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.167 -2.676 -10.352 1.00 0.00 H new ATOM 0 HB3 GLU A 36 0.943 -1.482 -9.710 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.440 -1.702 -11.492 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.893 -3.318 -11.895 1.00 0.00 H new ATOM 539 N ASP A 37 3.934 -3.378 -9.162 1.00 0.00 N ATOM 540 CA ASP A 37 5.212 -2.926 -8.624 1.00 0.00 C ATOM 541 C ASP A 37 6.156 -2.506 -9.747 1.00 0.00 C ATOM 542 O ASP A 37 7.375 -2.624 -9.623 1.00 0.00 O ATOM 543 CB ASP A 37 5.856 -4.031 -7.786 1.00 0.00 C ATOM 544 CG ASP A 37 6.152 -5.276 -8.598 1.00 0.00 C ATOM 545 OD1 ASP A 37 6.013 -5.223 -9.838 1.00 0.00 O ATOM 546 OD2 ASP A 37 6.523 -6.304 -7.994 1.00 0.00 O ATOM 0 H ASP A 37 4.012 -4.027 -9.945 1.00 0.00 H new ATOM 0 HA ASP A 37 5.025 -2.061 -7.988 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.782 -3.658 -7.348 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.194 -4.289 -6.960 1.00 0.00 H new ATOM 551 N SER A 38 5.584 -2.017 -10.842 1.00 0.00 N ATOM 552 CA SER A 38 6.374 -1.584 -11.989 1.00 0.00 C ATOM 553 C SER A 38 7.213 -0.359 -11.639 1.00 0.00 C ATOM 554 O SER A 38 8.381 -0.266 -12.013 1.00 0.00 O ATOM 555 CB SER A 38 5.460 -1.268 -13.175 1.00 0.00 C ATOM 556 OG SER A 38 6.172 -1.332 -14.398 1.00 0.00 O ATOM 0 H SER A 38 4.576 -1.911 -10.960 1.00 0.00 H new ATOM 0 HA SER A 38 7.046 -2.397 -12.264 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.630 -1.974 -13.197 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.030 -0.274 -13.052 1.00 0.00 H new ATOM 0 HG SER A 38 5.566 -1.128 -15.140 1.00 0.00 H new ATOM 562 N ASN A 39 6.607 0.579 -10.918 1.00 0.00 N ATOM 563 CA ASN A 39 7.297 1.800 -10.518 1.00 0.00 C ATOM 564 C ASN A 39 8.219 1.539 -9.330 1.00 0.00 C ATOM 565 O ASN A 39 8.136 0.494 -8.686 1.00 0.00 O ATOM 566 CB ASN A 39 6.285 2.890 -10.162 1.00 0.00 C ATOM 567 CG ASN A 39 5.511 3.378 -11.371 1.00 0.00 C ATOM 568 OD1 ASN A 39 4.419 2.890 -11.662 1.00 0.00 O ATOM 569 ND2 ASN A 39 6.077 4.346 -12.083 1.00 0.00 N ATOM 0 H ASN A 39 5.640 0.517 -10.599 1.00 0.00 H new ATOM 0 HA ASN A 39 7.903 2.137 -11.359 1.00 0.00 H new ATOM 0 HB2 ASN A 39 5.587 2.505 -9.418 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.807 3.731 -9.704 1.00 0.00 H new ATOM 0 HD21 ASN A 39 5.605 4.715 -12.908 1.00 0.00 H new ATOM 0 HD22 ASN A 39 6.984 4.721 -11.804 1.00 0.00 H new ATOM 576 N GLU A 40 9.096 2.497 -9.047 1.00 0.00 N ATOM 577 CA GLU A 40 10.033 2.370 -7.937 1.00 0.00 C ATOM 578 C GLU A 40 9.679 3.338 -6.812 1.00 0.00 C ATOM 579 O GLU A 40 9.893 3.045 -5.635 1.00 0.00 O ATOM 580 CB GLU A 40 11.463 2.628 -8.415 1.00 0.00 C ATOM 581 CG GLU A 40 12.100 1.433 -9.104 1.00 0.00 C ATOM 582 CD GLU A 40 13.491 1.735 -9.629 1.00 0.00 C ATOM 583 OE1 GLU A 40 13.610 2.587 -10.535 1.00 0.00 O ATOM 584 OE2 GLU A 40 14.458 1.120 -9.136 1.00 0.00 O ATOM 0 H GLU A 40 9.177 3.369 -9.570 1.00 0.00 H new ATOM 0 HA GLU A 40 9.964 1.352 -7.552 1.00 0.00 H new ATOM 0 HB2 GLU A 40 11.460 3.474 -9.102 1.00 0.00 H new ATOM 0 HB3 GLU A 40 12.077 2.914 -7.561 1.00 0.00 H new ATOM 0 HG2 GLU A 40 12.153 0.600 -8.403 1.00 0.00 H new ATOM 0 HG3 GLU A 40 11.465 1.114 -9.931 1.00 0.00 H new ATOM 591 N ASP A 41 9.136 4.492 -7.182 1.00 0.00 N ATOM 592 CA ASP A 41 8.750 5.504 -6.206 1.00 0.00 C ATOM 593 C ASP A 41 7.435 5.133 -5.528 1.00 0.00 C ATOM 594 O ASP A 41 7.408 4.795 -4.345 1.00 0.00 O ATOM 595 CB ASP A 41 8.624 6.872 -6.879 1.00 0.00 C ATOM 596 CG ASP A 41 9.867 7.250 -7.659 1.00 0.00 C ATOM 597 OD1 ASP A 41 10.322 6.431 -8.484 1.00 0.00 O ATOM 598 OD2 ASP A 41 10.386 8.366 -7.444 1.00 0.00 O ATOM 0 H ASP A 41 8.953 4.750 -8.152 1.00 0.00 H new ATOM 0 HA ASP A 41 9.528 5.553 -5.445 1.00 0.00 H new ATOM 0 HB2 ASP A 41 7.765 6.866 -7.550 1.00 0.00 H new ATOM 0 HB3 ASP A 41 8.430 7.630 -6.120 1.00 0.00 H new ATOM 603 N TRP A 42 6.346 5.199 -6.286 1.00 0.00 N ATOM 604 CA TRP A 42 5.027 4.871 -5.759 1.00 0.00 C ATOM 605 C TRP A 42 4.504 3.574 -6.367 1.00 0.00 C ATOM 606 O TRP A 42 4.742 3.289 -7.541 1.00 0.00 O ATOM 607 CB TRP A 42 4.045 6.011 -6.038 1.00 0.00 C ATOM 608 CG TRP A 42 4.392 7.282 -5.322 1.00 0.00 C ATOM 609 CD1 TRP A 42 5.635 7.830 -5.183 1.00 0.00 C ATOM 610 CD2 TRP A 42 3.485 8.160 -4.648 1.00 0.00 C ATOM 611 NE1 TRP A 42 5.555 8.998 -4.462 1.00 0.00 N ATOM 612 CE2 TRP A 42 4.247 9.222 -4.123 1.00 0.00 C ATOM 613 CE3 TRP A 42 2.104 8.154 -4.438 1.00 0.00 C ATOM 614 CZ2 TRP A 42 3.672 10.265 -3.401 1.00 0.00 C ATOM 615 CZ3 TRP A 42 1.535 9.190 -3.721 1.00 0.00 C ATOM 616 CH2 TRP A 42 2.317 10.234 -3.211 1.00 0.00 C ATOM 0 H TRP A 42 6.351 5.477 -7.267 1.00 0.00 H new ATOM 0 HA TRP A 42 5.118 4.734 -4.681 1.00 0.00 H new ATOM 0 HB2 TRP A 42 4.017 6.203 -7.111 1.00 0.00 H new ATOM 0 HB3 TRP A 42 3.043 5.698 -5.744 1.00 0.00 H new ATOM 0 HD1 TRP A 42 6.546 7.408 -5.581 1.00 0.00 H new ATOM 0 HE1 TRP A 42 6.342 9.600 -4.219 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.492 7.355 -4.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 4.274 11.070 -3.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.468 9.194 -3.551 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.842 11.030 -2.657 1.00 0.00 H new ATOM 627 N TRP A 43 3.793 2.793 -5.562 1.00 0.00 N ATOM 628 CA TRP A 43 3.237 1.526 -6.023 1.00 0.00 C ATOM 629 C TRP A 43 1.715 1.537 -5.941 1.00 0.00 C ATOM 630 O TRP A 43 1.112 2.534 -5.542 1.00 0.00 O ATOM 631 CB TRP A 43 3.796 0.369 -5.194 1.00 0.00 C ATOM 632 CG TRP A 43 5.274 0.181 -5.357 1.00 0.00 C ATOM 633 CD1 TRP A 43 6.011 0.419 -6.482 1.00 0.00 C ATOM 634 CD2 TRP A 43 6.193 -0.288 -4.364 1.00 0.00 C ATOM 635 NE1 TRP A 43 7.333 0.128 -6.248 1.00 0.00 N ATOM 636 CE2 TRP A 43 7.471 -0.307 -4.956 1.00 0.00 C ATOM 637 CE3 TRP A 43 6.062 -0.690 -3.033 1.00 0.00 C ATOM 638 CZ2 TRP A 43 8.607 -0.714 -4.261 1.00 0.00 C ATOM 639 CZ3 TRP A 43 7.190 -1.095 -2.345 1.00 0.00 C ATOM 640 CH2 TRP A 43 8.449 -1.104 -2.959 1.00 0.00 C ATOM 0 H TRP A 43 3.588 3.014 -4.588 1.00 0.00 H new ATOM 0 HA TRP A 43 3.525 1.390 -7.065 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.573 0.545 -4.142 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.286 -0.552 -5.478 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.613 0.783 -7.418 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.089 0.221 -6.926 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.096 -0.684 -2.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 9.578 -0.722 -4.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.099 -1.410 -1.316 1.00 0.00 H new ATOM 0 HH2 TRP A 43 9.312 -1.425 -2.394 1.00 0.00 H new ATOM 651 N LYS A 44 1.097 0.423 -6.319 1.00 0.00 N ATOM 652 CA LYS A 44 -0.355 0.304 -6.287 1.00 0.00 C ATOM 653 C LYS A 44 -0.783 -0.929 -5.497 1.00 0.00 C ATOM 654 O LYS A 44 -0.156 -1.983 -5.587 1.00 0.00 O ATOM 655 CB LYS A 44 -0.913 0.229 -7.710 1.00 0.00 C ATOM 656 CG LYS A 44 -2.431 0.245 -7.770 1.00 0.00 C ATOM 657 CD LYS A 44 -2.933 0.154 -9.202 1.00 0.00 C ATOM 658 CE LYS A 44 -4.399 0.546 -9.303 1.00 0.00 C ATOM 659 NZ LYS A 44 -4.841 0.681 -10.719 1.00 0.00 N ATOM 0 H LYS A 44 1.581 -0.411 -6.652 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.756 1.189 -5.792 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.526 1.068 -8.288 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.548 -0.681 -8.187 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.828 -0.589 -7.191 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.805 1.160 -7.310 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.336 0.805 -9.840 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.801 -0.863 -9.571 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.011 -0.204 -8.802 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.559 1.489 -8.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.846 0.949 -10.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.275 1.414 -11.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.712 -0.226 -11.211 1.00 0.00 H new ATOM 673 N GLY A 45 -1.856 -0.788 -4.724 1.00 0.00 N ATOM 674 CA GLY A 45 -2.349 -1.899 -3.931 1.00 0.00 C ATOM 675 C GLY A 45 -3.858 -1.885 -3.789 1.00 0.00 C ATOM 676 O GLY A 45 -4.553 -1.191 -4.531 1.00 0.00 O ATOM 0 H GLY A 45 -2.392 0.075 -4.633 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.039 -2.837 -4.393 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.894 -1.865 -2.941 1.00 0.00 H new ATOM 680 N LYS A 46 -4.368 -2.655 -2.834 1.00 0.00 N ATOM 681 CA LYS A 46 -5.804 -2.730 -2.596 1.00 0.00 C ATOM 682 C LYS A 46 -6.101 -2.913 -1.111 1.00 0.00 C ATOM 683 O LYS A 46 -5.750 -3.934 -0.519 1.00 0.00 O ATOM 684 CB LYS A 46 -6.415 -3.884 -3.395 1.00 0.00 C ATOM 685 CG LYS A 46 -7.897 -4.087 -3.134 1.00 0.00 C ATOM 686 CD LYS A 46 -8.464 -5.211 -3.986 1.00 0.00 C ATOM 687 CE LYS A 46 -8.365 -6.552 -3.276 1.00 0.00 C ATOM 688 NZ LYS A 46 -8.236 -7.681 -4.239 1.00 0.00 N ATOM 0 H LYS A 46 -3.807 -3.237 -2.212 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.251 -1.792 -2.925 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.264 -3.698 -4.458 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -5.883 -4.804 -3.153 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.054 -4.314 -2.079 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.435 -3.163 -3.345 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.507 -4.999 -4.222 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.926 -5.259 -4.933 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.505 -6.546 -2.606 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.250 -6.702 -2.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.171 -8.578 -3.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.069 -7.703 -4.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.378 -7.552 -4.812 1.00 0.00 H new ATOM 702 N ILE A 47 -6.751 -1.918 -0.516 1.00 0.00 N ATOM 703 CA ILE A 47 -7.098 -1.971 0.899 1.00 0.00 C ATOM 704 C ILE A 47 -8.512 -2.504 1.099 1.00 0.00 C ATOM 705 O ILE A 47 -9.310 -2.541 0.163 1.00 0.00 O ATOM 706 CB ILE A 47 -6.986 -0.584 1.558 1.00 0.00 C ATOM 707 CG1 ILE A 47 -5.549 -0.067 1.468 1.00 0.00 C ATOM 708 CG2 ILE A 47 -7.441 -0.648 3.008 1.00 0.00 C ATOM 709 CD1 ILE A 47 -5.375 1.332 2.016 1.00 0.00 C ATOM 0 H ILE A 47 -7.048 -1.066 -0.992 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.387 -2.648 1.373 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.636 0.109 1.024 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -4.892 -0.746 2.012 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.230 -0.082 0.426 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.356 0.340 3.460 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.479 -0.978 3.049 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.815 -1.352 3.555 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.332 1.633 1.920 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.005 2.023 1.456 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.662 1.349 3.067 1.00 0.00 H new ATOM 721 N GLN A 48 -8.816 -2.915 2.326 1.00 0.00 N ATOM 722 CA GLN A 48 -10.135 -3.445 2.649 1.00 0.00 C ATOM 723 C GLN A 48 -11.217 -2.752 1.826 1.00 0.00 C ATOM 724 O GLN A 48 -11.763 -3.332 0.888 1.00 0.00 O ATOM 725 CB GLN A 48 -10.425 -3.274 4.141 1.00 0.00 C ATOM 726 CG GLN A 48 -9.601 -4.191 5.030 1.00 0.00 C ATOM 727 CD GLN A 48 -10.275 -4.477 6.358 1.00 0.00 C ATOM 728 OE1 GLN A 48 -11.271 -3.844 6.711 1.00 0.00 O ATOM 729 NE2 GLN A 48 -9.735 -5.434 7.102 1.00 0.00 N ATOM 0 H GLN A 48 -8.167 -2.891 3.112 1.00 0.00 H new ATOM 0 HA GLN A 48 -10.142 -4.507 2.404 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -10.233 -2.239 4.424 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -11.483 -3.462 4.321 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -9.421 -5.131 4.508 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -8.627 -3.736 5.212 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.910 -5.933 6.771 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -10.145 -5.670 8.005 1.00 0.00 H new ATOM 738 N ASP A 49 -11.521 -1.510 2.184 1.00 0.00 N ATOM 739 CA ASP A 49 -12.537 -0.738 1.478 1.00 0.00 C ATOM 740 C ASP A 49 -11.921 0.488 0.810 1.00 0.00 C ATOM 741 O ASP A 49 -12.631 1.405 0.399 1.00 0.00 O ATOM 742 CB ASP A 49 -13.642 -0.307 2.443 1.00 0.00 C ATOM 743 CG ASP A 49 -13.132 0.613 3.535 1.00 0.00 C ATOM 744 OD1 ASP A 49 -12.208 0.206 4.271 1.00 0.00 O ATOM 745 OD2 ASP A 49 -13.655 1.741 3.653 1.00 0.00 O ATOM 0 H ASP A 49 -11.079 -1.016 2.959 1.00 0.00 H new ATOM 0 HA ASP A 49 -12.968 -1.373 0.704 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -14.430 0.198 1.885 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -14.089 -1.191 2.897 1.00 0.00 H new ATOM 750 N ARG A 50 -10.596 0.496 0.707 1.00 0.00 N ATOM 751 CA ARG A 50 -9.885 1.610 0.092 1.00 0.00 C ATOM 752 C ARG A 50 -8.995 1.123 -1.048 1.00 0.00 C ATOM 753 O ARG A 50 -8.466 0.012 -1.005 1.00 0.00 O ATOM 754 CB ARG A 50 -9.040 2.343 1.135 1.00 0.00 C ATOM 755 CG ARG A 50 -9.813 3.394 1.916 1.00 0.00 C ATOM 756 CD ARG A 50 -9.231 3.595 3.306 1.00 0.00 C ATOM 757 NE ARG A 50 -9.815 2.679 4.282 1.00 0.00 N ATOM 758 CZ ARG A 50 -10.953 2.918 4.925 1.00 0.00 C ATOM 759 NH1 ARG A 50 -11.624 4.038 4.696 1.00 0.00 N ATOM 760 NH2 ARG A 50 -11.420 2.036 5.799 1.00 0.00 N ATOM 0 H ARG A 50 -9.994 -0.256 1.041 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.624 2.299 -0.315 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.627 1.615 1.833 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.196 2.820 0.636 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.795 4.339 1.373 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.857 3.093 1.998 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -8.152 3.448 3.272 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.403 4.623 3.626 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.322 1.808 4.481 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -11.267 4.718 4.025 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -12.497 4.219 5.191 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -10.905 1.174 5.978 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -12.294 2.220 6.292 1.00 0.00 H new ATOM 774 N ILE A 51 -8.835 1.962 -2.066 1.00 0.00 N ATOM 775 CA ILE A 51 -8.009 1.617 -3.217 1.00 0.00 C ATOM 776 C ILE A 51 -7.410 2.864 -3.858 1.00 0.00 C ATOM 777 O ILE A 51 -7.999 3.944 -3.808 1.00 0.00 O ATOM 778 CB ILE A 51 -8.815 0.845 -4.278 1.00 0.00 C ATOM 779 CG1 ILE A 51 -9.442 -0.407 -3.661 1.00 0.00 C ATOM 780 CG2 ILE A 51 -7.924 0.473 -5.453 1.00 0.00 C ATOM 781 CD1 ILE A 51 -10.401 -1.122 -4.588 1.00 0.00 C ATOM 0 H ILE A 51 -9.266 2.885 -2.117 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.206 0.979 -2.848 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.616 1.488 -4.644 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.648 -1.096 -3.371 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -9.971 -0.127 -2.750 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.508 -0.072 -6.194 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.520 1.379 -5.904 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.104 -0.155 -5.104 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -10.807 -1.999 -4.085 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.215 -0.450 -4.859 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -9.872 -1.433 -5.489 1.00 0.00 H new ATOM 793 N GLY A 52 -6.237 2.708 -4.463 1.00 0.00 N ATOM 794 CA GLY A 52 -5.579 3.829 -5.107 1.00 0.00 C ATOM 795 C GLY A 52 -4.068 3.707 -5.083 1.00 0.00 C ATOM 796 O GLY A 52 -3.527 2.681 -4.671 1.00 0.00 O ATOM 0 H GLY A 52 -5.730 1.824 -4.519 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.918 3.900 -6.140 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -5.874 4.753 -4.610 1.00 0.00 H new ATOM 800 N PHE A 53 -3.384 4.756 -5.528 1.00 0.00 N ATOM 801 CA PHE A 53 -1.926 4.760 -5.559 1.00 0.00 C ATOM 802 C PHE A 53 -1.355 5.222 -4.221 1.00 0.00 C ATOM 803 O PHE A 53 -2.033 5.894 -3.443 1.00 0.00 O ATOM 804 CB PHE A 53 -1.421 5.668 -6.682 1.00 0.00 C ATOM 805 CG PHE A 53 -2.089 5.415 -8.003 1.00 0.00 C ATOM 806 CD1 PHE A 53 -1.914 4.210 -8.663 1.00 0.00 C ATOM 807 CD2 PHE A 53 -2.893 6.383 -8.585 1.00 0.00 C ATOM 808 CE1 PHE A 53 -2.527 3.975 -9.880 1.00 0.00 C ATOM 809 CE2 PHE A 53 -3.509 6.153 -9.801 1.00 0.00 C ATOM 810 CZ PHE A 53 -3.326 4.947 -10.448 1.00 0.00 C ATOM 0 H PHE A 53 -3.816 5.614 -5.872 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.589 3.740 -5.746 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -1.580 6.708 -6.397 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.346 5.529 -6.795 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.292 3.445 -8.222 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -3.040 7.328 -8.083 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.381 3.032 -10.386 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -4.132 6.915 -10.244 1.00 0.00 H new ATOM 0 HZ PHE A 53 -3.807 4.764 -11.397 1.00 0.00 H new ATOM 820 N PHE A 54 -0.105 4.857 -3.960 1.00 0.00 N ATOM 821 CA PHE A 54 0.558 5.232 -2.716 1.00 0.00 C ATOM 822 C PHE A 54 2.065 5.013 -2.815 1.00 0.00 C ATOM 823 O PHE A 54 2.545 4.152 -3.552 1.00 0.00 O ATOM 824 CB PHE A 54 -0.011 4.424 -1.548 1.00 0.00 C ATOM 825 CG PHE A 54 0.118 2.939 -1.727 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.308 2.293 -1.435 1.00 0.00 C ATOM 827 CD2 PHE A 54 -0.952 2.188 -2.187 1.00 0.00 C ATOM 828 CE1 PHE A 54 1.429 0.926 -1.600 1.00 0.00 C ATOM 829 CE2 PHE A 54 -0.838 0.821 -2.353 1.00 0.00 C ATOM 830 CZ PHE A 54 0.355 0.189 -2.059 1.00 0.00 C ATOM 0 H PHE A 54 0.470 4.302 -4.593 1.00 0.00 H new ATOM 0 HA PHE A 54 0.374 6.292 -2.540 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.500 4.717 -0.631 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.064 4.676 -1.421 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.151 2.864 -1.074 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -1.887 2.677 -2.419 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.363 0.435 -1.370 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.680 0.248 -2.712 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.447 -0.879 -2.188 1.00 0.00 H new ATOM 840 N PRO A 55 2.829 5.811 -2.055 1.00 0.00 N ATOM 841 CA PRO A 55 4.292 5.725 -2.039 1.00 0.00 C ATOM 842 C PRO A 55 4.790 4.448 -1.371 1.00 0.00 C ATOM 843 O PRO A 55 4.133 3.903 -0.485 1.00 0.00 O ATOM 844 CB PRO A 55 4.711 6.952 -1.226 1.00 0.00 C ATOM 845 CG PRO A 55 3.538 7.249 -0.357 1.00 0.00 C ATOM 846 CD PRO A 55 2.324 6.860 -1.153 1.00 0.00 C ATOM 0 HA PRO A 55 4.710 5.701 -3.045 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.602 6.748 -0.632 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.947 7.795 -1.875 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.590 6.686 0.575 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.508 8.305 -0.090 1.00 0.00 H new ATOM 0 HD2 PRO A 55 1.525 6.488 -0.511 1.00 0.00 H new ATOM 0 HD3 PRO A 55 1.919 7.706 -1.708 1.00 0.00 H new ATOM 854 N ALA A 56 5.956 3.976 -1.801 1.00 0.00 N ATOM 855 CA ALA A 56 6.543 2.765 -1.242 1.00 0.00 C ATOM 856 C ALA A 56 7.237 3.053 0.085 1.00 0.00 C ATOM 857 O ALA A 56 7.249 2.214 0.985 1.00 0.00 O ATOM 858 CB ALA A 56 7.522 2.149 -2.229 1.00 0.00 C ATOM 0 H ALA A 56 6.512 4.414 -2.535 1.00 0.00 H new ATOM 0 HA ALA A 56 5.738 2.054 -1.054 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.953 1.245 -1.798 1.00 0.00 H new ATOM 0 HB2 ALA A 56 6.999 1.897 -3.152 1.00 0.00 H new ATOM 0 HB3 ALA A 56 8.317 2.862 -2.446 1.00 0.00 H new ATOM 864 N ASN A 57 7.815 4.244 0.199 1.00 0.00 N ATOM 865 CA ASN A 57 8.513 4.642 1.416 1.00 0.00 C ATOM 866 C ASN A 57 7.565 4.643 2.611 1.00 0.00 C ATOM 867 O ASN A 57 7.996 4.533 3.759 1.00 0.00 O ATOM 868 CB ASN A 57 9.133 6.030 1.242 1.00 0.00 C ATOM 869 CG ASN A 57 10.444 5.986 0.481 1.00 0.00 C ATOM 870 OD1 ASN A 57 10.465 5.768 -0.730 1.00 0.00 O ATOM 871 ND2 ASN A 57 11.547 6.194 1.191 1.00 0.00 N ATOM 0 H ASN A 57 7.814 4.951 -0.537 1.00 0.00 H new ATOM 0 HA ASN A 57 9.306 3.918 1.604 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.431 6.675 0.714 1.00 0.00 H new ATOM 0 HB3 ASN A 57 9.300 6.476 2.222 1.00 0.00 H new ATOM 0 HD21 ASN A 57 12.459 6.177 0.734 1.00 0.00 H new ATOM 0 HD22 ASN A 57 11.482 6.371 2.193 1.00 0.00 H new ATOM 878 N PHE A 58 6.271 4.766 2.333 1.00 0.00 N ATOM 879 CA PHE A 58 5.262 4.781 3.385 1.00 0.00 C ATOM 880 C PHE A 58 4.973 3.367 3.882 1.00 0.00 C ATOM 881 O PHE A 58 4.750 3.149 5.073 1.00 0.00 O ATOM 882 CB PHE A 58 3.972 5.427 2.875 1.00 0.00 C ATOM 883 CG PHE A 58 3.979 6.926 2.958 1.00 0.00 C ATOM 884 CD1 PHE A 58 5.036 7.658 2.439 1.00 0.00 C ATOM 885 CD2 PHE A 58 2.929 7.605 3.556 1.00 0.00 C ATOM 886 CE1 PHE A 58 5.045 9.037 2.516 1.00 0.00 C ATOM 887 CE2 PHE A 58 2.933 8.985 3.635 1.00 0.00 C ATOM 888 CZ PHE A 58 3.991 9.702 3.113 1.00 0.00 C ATOM 0 H PHE A 58 5.897 4.857 1.388 1.00 0.00 H new ATOM 0 HA PHE A 58 5.650 5.368 4.217 1.00 0.00 H new ATOM 0 HB2 PHE A 58 3.811 5.129 1.839 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.130 5.043 3.451 1.00 0.00 H new ATOM 0 HD1 PHE A 58 5.862 7.144 1.969 1.00 0.00 H new ATOM 0 HD2 PHE A 58 2.098 7.049 3.965 1.00 0.00 H new ATOM 0 HE1 PHE A 58 5.875 9.595 2.110 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.109 9.502 4.105 1.00 0.00 H new ATOM 0 HZ PHE A 58 3.995 10.780 3.171 1.00 0.00 H new ATOM 898 N VAL A 59 4.979 2.409 2.961 1.00 0.00 N ATOM 899 CA VAL A 59 4.719 1.016 3.304 1.00 0.00 C ATOM 900 C VAL A 59 6.013 0.212 3.354 1.00 0.00 C ATOM 901 O VAL A 59 7.085 0.722 3.031 1.00 0.00 O ATOM 902 CB VAL A 59 3.757 0.360 2.295 1.00 0.00 C ATOM 903 CG1 VAL A 59 2.463 1.153 2.197 1.00 0.00 C ATOM 904 CG2 VAL A 59 4.420 0.235 0.932 1.00 0.00 C ATOM 0 H VAL A 59 5.161 2.572 1.971 1.00 0.00 H new ATOM 0 HA VAL A 59 4.255 1.013 4.290 1.00 0.00 H new ATOM 0 HB VAL A 59 3.514 -0.642 2.649 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.796 0.674 1.480 1.00 0.00 H new ATOM 0 HG12 VAL A 59 1.981 1.186 3.174 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.683 2.168 1.867 1.00 0.00 H new ATOM 0 HG21 VAL A 59 3.727 -0.230 0.231 1.00 0.00 H new ATOM 0 HG22 VAL A 59 4.693 1.225 0.568 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.316 -0.380 1.018 1.00 0.00 H new ATOM 914 N GLN A 60 5.904 -1.049 3.760 1.00 0.00 N ATOM 915 CA GLN A 60 7.066 -1.924 3.852 1.00 0.00 C ATOM 916 C GLN A 60 6.708 -3.349 3.443 1.00 0.00 C ATOM 917 O GLN A 60 5.594 -3.813 3.684 1.00 0.00 O ATOM 918 CB GLN A 60 7.626 -1.916 5.276 1.00 0.00 C ATOM 919 CG GLN A 60 6.736 -2.624 6.284 1.00 0.00 C ATOM 920 CD GLN A 60 7.521 -3.235 7.428 1.00 0.00 C ATOM 921 OE1 GLN A 60 8.479 -2.642 7.925 1.00 0.00 O ATOM 922 NE2 GLN A 60 7.118 -4.427 7.853 1.00 0.00 N ATOM 0 H GLN A 60 5.023 -1.487 4.030 1.00 0.00 H new ATOM 0 HA GLN A 60 7.827 -1.549 3.168 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.607 -2.390 5.274 1.00 0.00 H new ATOM 0 HB3 GLN A 60 7.772 -0.884 5.594 1.00 0.00 H new ATOM 0 HG2 GLN A 60 6.011 -1.915 6.684 1.00 0.00 H new ATOM 0 HG3 GLN A 60 6.171 -3.406 5.777 1.00 0.00 H new ATOM 0 HE21 GLN A 60 6.319 -4.882 7.412 1.00 0.00 H new ATOM 0 HE22 GLN A 60 7.608 -4.887 8.620 1.00 0.00 H new ATOM 931 N ARG A 61 7.661 -4.038 2.822 1.00 0.00 N ATOM 932 CA ARG A 61 7.445 -5.410 2.378 1.00 0.00 C ATOM 933 C ARG A 61 7.367 -6.361 3.568 1.00 0.00 C ATOM 934 O ARG A 61 8.276 -6.411 4.397 1.00 0.00 O ATOM 935 CB ARG A 61 8.569 -5.846 1.436 1.00 0.00 C ATOM 936 CG ARG A 61 8.432 -7.278 0.947 1.00 0.00 C ATOM 937 CD ARG A 61 9.127 -7.479 -0.391 1.00 0.00 C ATOM 938 NE ARG A 61 10.555 -7.740 -0.231 1.00 0.00 N ATOM 939 CZ ARG A 61 11.290 -8.384 -1.131 1.00 0.00 C ATOM 940 NH1 ARG A 61 10.734 -8.829 -2.250 1.00 0.00 N ATOM 941 NH2 ARG A 61 12.584 -8.582 -0.914 1.00 0.00 N ATOM 0 H ARG A 61 8.589 -3.669 2.615 1.00 0.00 H new ATOM 0 HA ARG A 61 6.496 -5.447 1.843 1.00 0.00 H new ATOM 0 HB2 ARG A 61 8.590 -5.178 0.575 1.00 0.00 H new ATOM 0 HB3 ARG A 61 9.525 -5.736 1.949 1.00 0.00 H new ATOM 0 HG2 ARG A 61 8.858 -7.958 1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 61 7.376 -7.532 0.852 1.00 0.00 H new ATOM 0 HD2 ARG A 61 8.663 -8.312 -0.919 1.00 0.00 H new ATOM 0 HD3 ARG A 61 8.987 -6.592 -1.009 1.00 0.00 H new ATOM 0 HE ARG A 61 11.013 -7.410 0.618 1.00 0.00 H new ATOM 0 HH11 ARG A 61 9.740 -8.677 -2.421 1.00 0.00 H new ATOM 0 HH12 ARG A 61 11.300 -9.323 -2.939 1.00 0.00 H new ATOM 0 HH21 ARG A 61 13.015 -8.240 -0.055 1.00 0.00 H new ATOM 0 HH22 ARG A 61 13.147 -9.077 -1.606 1.00 0.00 H new ATOM 955 N LEU A 62 6.275 -7.113 3.647 1.00 0.00 N ATOM 956 CA LEU A 62 6.077 -8.064 4.736 1.00 0.00 C ATOM 957 C LEU A 62 6.375 -9.487 4.278 1.00 0.00 C ATOM 958 O LEU A 62 5.769 -9.984 3.328 1.00 0.00 O ATOM 959 CB LEU A 62 4.644 -7.975 5.263 1.00 0.00 C ATOM 960 CG LEU A 62 4.365 -6.853 6.265 1.00 0.00 C ATOM 961 CD1 LEU A 62 2.903 -6.439 6.209 1.00 0.00 C ATOM 962 CD2 LEU A 62 4.744 -7.289 7.672 1.00 0.00 C ATOM 0 H LEU A 62 5.513 -7.083 2.970 1.00 0.00 H new ATOM 0 HA LEU A 62 6.769 -7.808 5.538 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.973 -7.851 4.413 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.391 -8.926 5.733 1.00 0.00 H new ATOM 0 HG LEU A 62 4.976 -5.991 5.996 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.723 -5.640 6.928 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.663 -6.085 5.206 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.273 -7.295 6.452 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.539 -6.479 8.372 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.160 -8.166 7.951 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.805 -7.535 7.703 1.00 0.00 H new