USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 486 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 30 SER OG : rot 180:sc= 0.00897 USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.324 X(o=-0.32,f=-0.031) USER MOD Single : A 11 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00572) USER MOD Single : A 12 THR OG1 : rot -149:sc=0.000329 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= -11.9! C(o=-12!,f=-21!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= -0.913 K(o=-0.91,f=-3.3!) USER MOD Single : A 34 CYS SG : rot -100:sc= 0.904 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -0.752 X(o=-0.75,f=-0.76) USER MOD Single : A 64 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.00453) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 8 -9.090 7.221 -2.179 1.00 4.51 N ATOM 70 CA GLN A 8 -10.221 6.249 -2.163 1.00 5.30 C ATOM 71 C GLN A 8 -10.105 5.308 -0.951 1.00 5.47 C ATOM 72 O GLN A 8 -11.039 4.595 -0.628 1.00 6.21 O ATOM 73 CB GLN A 8 -10.200 5.430 -3.461 1.00 5.63 C ATOM 74 CG GLN A 8 -8.898 4.623 -3.562 1.00 6.22 C ATOM 75 CD GLN A 8 -9.221 3.164 -3.897 1.00 7.21 C ATOM 76 OE1 GLN A 8 -9.354 2.341 -3.013 1.00 7.78 O ATOM 77 NE2 GLN A 8 -9.353 2.804 -5.147 1.00 7.68 N ATOM 0 HA GLN A 8 -11.161 6.796 -2.087 1.00 5.30 H new ATOM 0 HB2 GLN A 8 -11.056 4.756 -3.487 1.00 5.63 H new ATOM 0 HB3 GLN A 8 -10.291 6.095 -4.320 1.00 5.63 H new ATOM 0 HG2 GLN A 8 -8.253 5.049 -4.331 1.00 6.22 H new ATOM 0 HG3 GLN A 8 -8.351 4.678 -2.621 1.00 6.22 H new ATOM 0 HE21 GLN A 8 -9.242 3.493 -5.891 1.00 7.68 H new ATOM 0 HE22 GLN A 8 -9.567 1.834 -5.378 1.00 7.68 H new ATOM 86 N CYS A 9 -8.973 5.297 -0.275 1.00 5.04 N ATOM 87 CA CYS A 9 -8.814 4.401 0.909 1.00 5.45 C ATOM 88 C CYS A 9 -8.497 5.227 2.157 1.00 5.99 C ATOM 89 O CYS A 9 -7.377 5.664 2.356 1.00 6.13 O ATOM 90 CB CYS A 9 -7.678 3.400 0.660 1.00 5.08 C ATOM 91 SG CYS A 9 -8.374 1.789 0.216 1.00 5.12 S ATOM 0 H CYS A 9 -8.159 5.870 -0.496 1.00 5.04 H new ATOM 0 HA CYS A 9 -9.747 3.860 1.064 1.00 5.45 H new ATOM 0 HB2 CYS A 9 -7.031 3.761 -0.140 1.00 5.08 H new ATOM 0 HB3 CYS A 9 -7.060 3.307 1.553 1.00 5.08 H new ATOM 96 N ILE A 10 -9.472 5.419 3.014 1.00 6.61 N ATOM 97 CA ILE A 10 -9.227 6.185 4.276 1.00 7.44 C ATOM 98 C ILE A 10 -8.292 5.347 5.161 1.00 7.48 C ATOM 99 O ILE A 10 -7.454 5.870 5.871 1.00 8.16 O ATOM 100 CB ILE A 10 -10.558 6.436 5.007 1.00 8.38 C ATOM 101 CG1 ILE A 10 -11.467 7.337 4.151 1.00 8.63 C ATOM 102 CG2 ILE A 10 -10.292 7.118 6.355 1.00 9.31 C ATOM 103 CD1 ILE A 10 -10.751 8.650 3.815 1.00 9.47 C ATOM 0 H ILE A 10 -10.426 5.078 2.893 1.00 6.61 H new ATOM 0 HA ILE A 10 -8.774 7.151 4.052 1.00 7.44 H new ATOM 0 HB ILE A 10 -11.052 5.479 5.175 1.00 8.38 H new ATOM 0 HG12 ILE A 10 -11.742 6.819 3.232 1.00 8.63 H new ATOM 0 HG13 ILE A 10 -12.392 7.547 4.688 1.00 8.63 H new ATOM 0 HG21 ILE A 10 -11.238 7.293 6.867 1.00 9.31 H new ATOM 0 HG22 ILE A 10 -9.660 6.476 6.969 1.00 9.31 H new ATOM 0 HG23 ILE A 10 -9.789 8.070 6.188 1.00 9.31 H new ATOM 0 HD11 ILE A 10 -11.406 9.277 3.210 1.00 9.47 H new ATOM 0 HD12 ILE A 10 -10.499 9.173 4.737 1.00 9.47 H new ATOM 0 HD13 ILE A 10 -9.839 8.435 3.259 1.00 9.47 H new ATOM 115 N LYS A 11 -8.421 4.042 5.083 1.00 6.93 N ATOM 116 CA LYS A 11 -7.541 3.129 5.871 1.00 7.15 C ATOM 117 C LYS A 11 -6.695 2.322 4.880 1.00 6.42 C ATOM 118 O LYS A 11 -7.130 2.040 3.777 1.00 6.35 O ATOM 119 CB LYS A 11 -8.396 2.181 6.727 1.00 8.05 C ATOM 120 CG LYS A 11 -9.361 1.389 5.836 1.00 8.65 C ATOM 121 CD LYS A 11 -10.254 0.503 6.707 1.00 9.04 C ATOM 122 CE LYS A 11 -11.560 0.206 5.965 1.00 9.50 C ATOM 123 NZ LYS A 11 -12.497 1.358 6.114 1.00 9.69 N ATOM 0 H LYS A 11 -9.109 3.568 4.498 1.00 6.93 H new ATOM 0 HA LYS A 11 -6.899 3.704 6.539 1.00 7.15 H new ATOM 0 HB2 LYS A 11 -7.752 1.495 7.277 1.00 8.05 H new ATOM 0 HB3 LYS A 11 -8.958 2.753 7.466 1.00 8.05 H new ATOM 0 HG2 LYS A 11 -9.973 2.073 5.248 1.00 8.65 H new ATOM 0 HG3 LYS A 11 -8.800 0.776 5.131 1.00 8.65 H new ATOM 0 HD2 LYS A 11 -9.739 -0.428 6.945 1.00 9.04 H new ATOM 0 HD3 LYS A 11 -10.466 1.001 7.653 1.00 9.04 H new ATOM 0 HE2 LYS A 11 -11.357 0.025 4.910 1.00 9.50 H new ATOM 0 HE3 LYS A 11 -12.017 -0.700 6.362 1.00 9.50 H new ATOM 0 HZ1 LYS A 11 -13.412 1.119 5.682 1.00 9.69 H new ATOM 0 HZ2 LYS A 11 -12.634 1.565 7.124 1.00 9.69 H new ATOM 0 HZ3 LYS A 11 -12.098 2.193 5.640 1.00 9.69 H new ATOM 137 N THR A 12 -5.490 1.966 5.245 1.00 6.02 N ATOM 138 CA THR A 12 -4.627 1.199 4.294 1.00 5.35 C ATOM 139 C THR A 12 -4.274 -0.181 4.847 1.00 5.31 C ATOM 140 O THR A 12 -4.756 -0.602 5.883 1.00 5.80 O ATOM 141 CB THR A 12 -3.341 1.978 3.998 1.00 5.23 C ATOM 142 OG1 THR A 12 -3.123 2.970 4.995 1.00 5.90 O ATOM 143 CG2 THR A 12 -3.460 2.631 2.625 1.00 5.32 C ATOM 0 H THR A 12 -5.068 2.170 6.151 1.00 6.02 H new ATOM 0 HA THR A 12 -5.192 1.064 3.372 1.00 5.35 H new ATOM 0 HB THR A 12 -2.493 1.293 4.005 1.00 5.23 H new ATOM 0 HG1 THR A 12 -2.657 3.735 4.599 1.00 5.90 H new ATOM 0 HG21 THR A 12 -2.549 3.188 2.407 1.00 5.32 H new ATOM 0 HG22 THR A 12 -3.605 1.861 1.867 1.00 5.32 H new ATOM 0 HG23 THR A 12 -4.311 3.312 2.618 1.00 5.32 H new ATOM 151 N TYR A 13 -3.437 -0.891 4.131 1.00 4.96 N ATOM 152 CA TYR A 13 -3.032 -2.259 4.546 1.00 5.03 C ATOM 153 C TYR A 13 -1.777 -2.195 5.420 1.00 5.08 C ATOM 154 O TYR A 13 -0.762 -1.648 5.028 1.00 4.67 O ATOM 155 CB TYR A 13 -2.732 -3.079 3.285 1.00 4.85 C ATOM 156 CG TYR A 13 -2.830 -4.556 3.565 1.00 5.22 C ATOM 157 CD1 TYR A 13 -3.690 -5.036 4.556 1.00 5.75 C ATOM 158 CD2 TYR A 13 -2.049 -5.442 2.820 1.00 5.34 C ATOM 159 CE1 TYR A 13 -3.768 -6.411 4.807 1.00 6.30 C ATOM 160 CE2 TYR A 13 -2.125 -6.818 3.068 1.00 5.79 C ATOM 161 CZ TYR A 13 -2.984 -7.302 4.062 1.00 6.23 C ATOM 162 OH TYR A 13 -3.058 -8.659 4.309 1.00 6.84 O ATOM 0 H TYR A 13 -3.013 -0.569 3.261 1.00 4.96 H new ATOM 0 HA TYR A 13 -3.835 -2.722 5.120 1.00 5.03 H new ATOM 0 HB2 TYR A 13 -3.433 -2.808 2.495 1.00 4.85 H new ATOM 0 HB3 TYR A 13 -1.733 -2.840 2.921 1.00 4.85 H new ATOM 0 HD1 TYR A 13 -4.294 -4.347 5.128 1.00 5.75 H new ATOM 0 HD2 TYR A 13 -1.387 -5.066 2.054 1.00 5.34 H new ATOM 0 HE1 TYR A 13 -4.431 -6.784 5.573 1.00 6.30 H new ATOM 0 HE2 TYR A 13 -1.522 -7.505 2.493 1.00 5.79 H new ATOM 0 HH TYR A 13 -2.451 -9.135 3.704 1.00 6.84 H new ATOM 172 N SER A 14 -1.840 -2.768 6.596 1.00 5.82 N ATOM 173 CA SER A 14 -0.653 -2.769 7.503 1.00 6.06 C ATOM 174 C SER A 14 0.045 -4.130 7.422 1.00 6.51 C ATOM 175 O SER A 14 1.251 -4.221 7.560 1.00 6.88 O ATOM 176 CB SER A 14 -1.102 -2.505 8.942 1.00 6.42 C ATOM 177 OG SER A 14 -1.591 -1.173 9.045 1.00 6.80 O ATOM 0 H SER A 14 -2.666 -3.237 6.968 1.00 5.82 H new ATOM 0 HA SER A 14 0.040 -1.985 7.196 1.00 6.06 H new ATOM 0 HB2 SER A 14 -1.880 -3.213 9.228 1.00 6.42 H new ATOM 0 HB3 SER A 14 -0.268 -2.653 9.628 1.00 6.42 H new ATOM 0 HG SER A 14 -1.881 -1.001 9.965 1.00 6.80 H new ATOM 183 N LYS A 15 -0.700 -5.189 7.185 1.00 6.59 N ATOM 184 CA LYS A 15 -0.073 -6.540 7.079 1.00 7.06 C ATOM 185 C LYS A 15 0.612 -6.650 5.714 1.00 6.32 C ATOM 186 O LYS A 15 0.071 -6.211 4.720 1.00 6.13 O ATOM 187 CB LYS A 15 -1.117 -7.659 7.199 1.00 7.75 C ATOM 188 CG LYS A 15 -2.389 -7.166 7.902 1.00 8.64 C ATOM 189 CD LYS A 15 -3.257 -8.366 8.296 1.00 9.43 C ATOM 190 CE LYS A 15 -2.873 -8.843 9.700 1.00 10.20 C ATOM 191 NZ LYS A 15 -3.812 -8.261 10.702 1.00 10.59 N ATOM 0 H LYS A 15 -1.712 -5.171 7.061 1.00 6.59 H new ATOM 0 HA LYS A 15 0.643 -6.654 7.893 1.00 7.06 H new ATOM 0 HB2 LYS A 15 -1.369 -8.031 6.206 1.00 7.75 H new ATOM 0 HB3 LYS A 15 -0.693 -8.496 7.755 1.00 7.75 H new ATOM 0 HG2 LYS A 15 -2.126 -6.588 8.788 1.00 8.64 H new ATOM 0 HG3 LYS A 15 -2.947 -6.502 7.242 1.00 8.64 H new ATOM 0 HD2 LYS A 15 -4.311 -8.088 8.271 1.00 9.43 H new ATOM 0 HD3 LYS A 15 -3.124 -9.175 7.578 1.00 9.43 H new ATOM 0 HE2 LYS A 15 -2.905 -9.932 9.746 1.00 10.20 H new ATOM 0 HE3 LYS A 15 -1.850 -8.544 9.929 1.00 10.20 H new ATOM 0 HZ1 LYS A 15 -3.549 -8.586 11.654 1.00 10.59 H new ATOM 0 HZ2 LYS A 15 -3.760 -7.223 10.664 1.00 10.59 H new ATOM 0 HZ3 LYS A 15 -4.782 -8.567 10.487 1.00 10.59 H new ATOM 205 N PRO A 16 1.788 -7.219 5.708 1.00 6.02 N ATOM 206 CA PRO A 16 2.589 -7.384 4.485 1.00 5.35 C ATOM 207 C PRO A 16 2.157 -8.631 3.704 1.00 5.50 C ATOM 208 O PRO A 16 1.558 -9.542 4.247 1.00 6.37 O ATOM 209 CB PRO A 16 4.011 -7.536 5.021 1.00 5.39 C ATOM 210 CG PRO A 16 3.884 -8.027 6.486 1.00 6.26 C ATOM 211 CD PRO A 16 2.434 -7.747 6.922 1.00 6.51 C ATOM 0 HA PRO A 16 2.480 -6.554 3.787 1.00 5.35 H new ATOM 0 HB2 PRO A 16 4.577 -8.249 4.421 1.00 5.39 H new ATOM 0 HB3 PRO A 16 4.545 -6.587 4.976 1.00 5.39 H new ATOM 0 HG2 PRO A 16 4.112 -9.090 6.559 1.00 6.26 H new ATOM 0 HG3 PRO A 16 4.590 -7.505 7.132 1.00 6.26 H new ATOM 0 HD2 PRO A 16 1.941 -8.654 7.273 1.00 6.51 H new ATOM 0 HD3 PRO A 16 2.396 -7.027 7.739 1.00 6.51 H new ATOM 219 N PHE A 17 2.468 -8.675 2.431 1.00 4.76 N ATOM 220 CA PHE A 17 2.089 -9.861 1.598 1.00 4.96 C ATOM 221 C PHE A 17 2.966 -9.921 0.333 1.00 4.78 C ATOM 222 O PHE A 17 3.534 -8.930 -0.089 1.00 4.77 O ATOM 223 CB PHE A 17 0.591 -9.793 1.229 1.00 4.69 C ATOM 224 CG PHE A 17 0.321 -8.731 0.182 1.00 3.72 C ATOM 225 CD1 PHE A 17 0.439 -7.372 0.503 1.00 3.29 C ATOM 226 CD2 PHE A 17 -0.064 -9.110 -1.111 1.00 3.74 C ATOM 227 CE1 PHE A 17 0.175 -6.398 -0.467 1.00 2.59 C ATOM 228 CE2 PHE A 17 -0.327 -8.136 -2.079 1.00 3.14 C ATOM 229 CZ PHE A 17 -0.206 -6.780 -1.757 1.00 2.38 C ATOM 0 H PHE A 17 2.969 -7.940 1.932 1.00 4.76 H new ATOM 0 HA PHE A 17 2.258 -10.771 2.174 1.00 4.96 H new ATOM 0 HB2 PHE A 17 0.263 -10.763 0.856 1.00 4.69 H new ATOM 0 HB3 PHE A 17 0.005 -9.580 2.123 1.00 4.69 H new ATOM 0 HD1 PHE A 17 0.734 -7.076 1.499 1.00 3.29 H new ATOM 0 HD2 PHE A 17 -0.158 -10.157 -1.360 1.00 3.74 H new ATOM 0 HE1 PHE A 17 0.266 -5.351 -0.219 1.00 2.59 H new ATOM 0 HE2 PHE A 17 -0.623 -8.430 -3.075 1.00 3.14 H new ATOM 0 HZ PHE A 17 -0.407 -6.028 -2.505 1.00 2.38 H new ATOM 239 N HIS A 18 3.086 -11.089 -0.259 1.00 4.92 N ATOM 240 CA HIS A 18 3.931 -11.253 -1.483 1.00 5.06 C ATOM 241 C HIS A 18 3.324 -10.443 -2.662 1.00 4.32 C ATOM 242 O HIS A 18 2.118 -10.376 -2.809 1.00 4.10 O ATOM 243 CB HIS A 18 4.040 -12.751 -1.775 1.00 5.95 C ATOM 244 CG HIS A 18 4.563 -12.968 -3.148 1.00 6.25 C ATOM 245 ND1 HIS A 18 5.909 -13.128 -3.436 1.00 6.36 N ATOM 246 CD2 HIS A 18 3.912 -13.042 -4.326 1.00 6.72 C ATOM 247 CE1 HIS A 18 6.007 -13.288 -4.767 1.00 6.81 C ATOM 248 NE2 HIS A 18 4.817 -13.252 -5.348 1.00 7.07 N ATOM 0 H HIS A 18 2.628 -11.943 0.060 1.00 4.92 H new ATOM 0 HA HIS A 18 4.936 -10.857 -1.333 1.00 5.06 H new ATOM 0 HB2 HIS A 18 4.700 -13.224 -1.048 1.00 5.95 H new ATOM 0 HB3 HIS A 18 3.062 -13.221 -1.672 1.00 5.95 H new ATOM 0 HD1 HIS A 18 6.678 -13.125 -2.766 1.00 6.36 H new ATOM 0 HD2 HIS A 18 2.843 -12.951 -4.452 1.00 6.72 H new ATOM 0 HE1 HIS A 18 6.938 -13.428 -5.296 1.00 6.81 H new ATOM 256 N PRO A 19 4.200 -9.796 -3.423 1.00 4.16 N ATOM 257 CA PRO A 19 3.813 -8.899 -4.547 1.00 3.77 C ATOM 258 C PRO A 19 3.366 -9.614 -5.834 1.00 4.27 C ATOM 259 O PRO A 19 2.423 -9.180 -6.464 1.00 4.32 O ATOM 260 CB PRO A 19 5.089 -8.101 -4.821 1.00 3.96 C ATOM 261 CG PRO A 19 6.260 -8.946 -4.277 1.00 4.62 C ATOM 262 CD PRO A 19 5.664 -9.901 -3.229 1.00 4.65 C ATOM 0 HA PRO A 19 2.942 -8.308 -4.264 1.00 3.77 H new ATOM 0 HB2 PRO A 19 5.208 -7.915 -5.888 1.00 3.96 H new ATOM 0 HB3 PRO A 19 5.051 -7.129 -4.330 1.00 3.96 H new ATOM 0 HG2 PRO A 19 6.741 -9.504 -5.080 1.00 4.62 H new ATOM 0 HG3 PRO A 19 7.023 -8.308 -3.831 1.00 4.62 H new ATOM 0 HD2 PRO A 19 6.012 -10.923 -3.379 1.00 4.65 H new ATOM 0 HD3 PRO A 19 5.952 -9.612 -2.218 1.00 4.65 H new ATOM 270 N LYS A 20 4.046 -10.654 -6.264 1.00 4.91 N ATOM 271 CA LYS A 20 3.643 -11.329 -7.552 1.00 5.52 C ATOM 272 C LYS A 20 2.142 -11.680 -7.553 1.00 5.00 C ATOM 273 O LYS A 20 1.535 -11.780 -8.604 1.00 5.39 O ATOM 274 CB LYS A 20 4.474 -12.583 -7.804 1.00 6.44 C ATOM 275 CG LYS A 20 4.585 -12.837 -9.310 1.00 7.16 C ATOM 276 CD LYS A 20 5.148 -14.241 -9.552 1.00 7.91 C ATOM 277 CE LYS A 20 5.069 -14.578 -11.044 1.00 8.41 C ATOM 278 NZ LYS A 20 5.053 -16.059 -11.221 1.00 8.95 N ATOM 0 H LYS A 20 4.851 -11.063 -5.790 1.00 4.91 H new ATOM 0 HA LYS A 20 3.833 -10.622 -8.359 1.00 5.52 H new ATOM 0 HB2 LYS A 20 5.468 -12.465 -7.372 1.00 6.44 H new ATOM 0 HB3 LYS A 20 4.013 -13.441 -7.314 1.00 6.44 H new ATOM 0 HG2 LYS A 20 3.606 -12.741 -9.779 1.00 7.16 H new ATOM 0 HG3 LYS A 20 5.233 -12.090 -9.769 1.00 7.16 H new ATOM 0 HD2 LYS A 20 6.182 -14.292 -9.212 1.00 7.91 H new ATOM 0 HD3 LYS A 20 4.585 -14.974 -8.973 1.00 7.91 H new ATOM 0 HE2 LYS A 20 4.171 -14.140 -11.479 1.00 8.41 H new ATOM 0 HE3 LYS A 20 5.921 -14.148 -11.570 1.00 8.41 H new ATOM 0 HZ1 LYS A 20 4.999 -16.287 -12.234 1.00 8.95 H new ATOM 0 HZ2 LYS A 20 5.922 -16.466 -10.820 1.00 8.95 H new ATOM 0 HZ3 LYS A 20 4.226 -16.458 -10.732 1.00 8.95 H new ATOM 292 N PHE A 21 1.525 -11.830 -6.394 1.00 4.37 N ATOM 293 CA PHE A 21 0.059 -12.126 -6.351 1.00 4.15 C ATOM 294 C PHE A 21 -0.694 -10.959 -6.997 1.00 3.56 C ATOM 295 O PHE A 21 -1.652 -11.146 -7.724 1.00 3.88 O ATOM 296 CB PHE A 21 -0.409 -12.252 -4.905 1.00 4.02 C ATOM 297 CG PHE A 21 0.329 -13.348 -4.161 1.00 4.64 C ATOM 298 CD1 PHE A 21 0.885 -14.437 -4.847 1.00 5.11 C ATOM 299 CD2 PHE A 21 0.446 -13.267 -2.768 1.00 5.12 C ATOM 300 CE1 PHE A 21 1.558 -15.439 -4.137 1.00 5.85 C ATOM 301 CE2 PHE A 21 1.115 -14.270 -2.060 1.00 5.85 C ATOM 302 CZ PHE A 21 1.672 -15.356 -2.744 1.00 6.13 C ATOM 0 H PHE A 21 1.978 -11.759 -5.483 1.00 4.37 H new ATOM 0 HA PHE A 21 -0.134 -13.059 -6.880 1.00 4.15 H new ATOM 0 HB2 PHE A 21 -0.260 -11.302 -4.392 1.00 4.02 H new ATOM 0 HB3 PHE A 21 -1.479 -12.459 -4.887 1.00 4.02 H new ATOM 0 HD1 PHE A 21 0.794 -14.503 -5.921 1.00 5.11 H new ATOM 0 HD2 PHE A 21 0.019 -12.428 -2.239 1.00 5.12 H new ATOM 0 HE1 PHE A 21 1.990 -16.277 -4.665 1.00 5.85 H new ATOM 0 HE2 PHE A 21 1.202 -14.206 -0.985 1.00 5.85 H new ATOM 0 HZ PHE A 21 2.190 -16.130 -2.197 1.00 6.13 H new ATOM 312 N ILE A 22 -0.248 -9.754 -6.725 1.00 2.94 N ATOM 313 CA ILE A 22 -0.893 -8.532 -7.292 1.00 2.62 C ATOM 314 C ILE A 22 -0.854 -8.580 -8.822 1.00 3.41 C ATOM 315 O ILE A 22 0.202 -8.538 -9.428 1.00 4.13 O ATOM 316 CB ILE A 22 -0.126 -7.290 -6.810 1.00 2.18 C ATOM 317 CG1 ILE A 22 -0.173 -7.209 -5.280 1.00 2.00 C ATOM 318 CG2 ILE A 22 -0.755 -6.028 -7.402 1.00 2.53 C ATOM 319 CD1 ILE A 22 1.112 -6.552 -4.764 1.00 2.47 C ATOM 0 H ILE A 22 0.552 -9.566 -6.121 1.00 2.94 H new ATOM 0 HA ILE A 22 -1.930 -8.487 -6.960 1.00 2.62 H new ATOM 0 HB ILE A 22 0.911 -7.367 -7.138 1.00 2.18 H new ATOM 0 HG12 ILE A 22 -1.042 -6.633 -4.962 1.00 2.00 H new ATOM 0 HG13 ILE A 22 -0.280 -8.207 -4.855 1.00 2.00 H new ATOM 0 HG21 ILE A 22 -0.207 -5.152 -7.056 1.00 2.53 H new ATOM 0 HG22 ILE A 22 -0.713 -6.077 -8.490 1.00 2.53 H new ATOM 0 HG23 ILE A 22 -1.794 -5.955 -7.082 1.00 2.53 H new ATOM 0 HD11 ILE A 22 1.079 -6.494 -3.676 1.00 2.47 H new ATOM 0 HD12 ILE A 22 1.973 -7.146 -5.070 1.00 2.47 H new ATOM 0 HD13 ILE A 22 1.199 -5.548 -5.178 1.00 2.47 H new ATOM 331 N LYS A 23 -2.002 -8.644 -9.448 1.00 3.62 N ATOM 332 CA LYS A 23 -2.047 -8.665 -10.938 1.00 4.61 C ATOM 333 C LYS A 23 -1.858 -7.232 -11.460 1.00 5.00 C ATOM 334 O LYS A 23 -1.360 -7.025 -12.551 1.00 5.88 O ATOM 335 CB LYS A 23 -3.399 -9.211 -11.404 1.00 5.10 C ATOM 336 CG LYS A 23 -3.289 -9.686 -12.857 1.00 5.85 C ATOM 337 CD LYS A 23 -4.517 -10.525 -13.220 1.00 6.35 C ATOM 338 CE LYS A 23 -4.844 -10.338 -14.705 1.00 6.93 C ATOM 339 NZ LYS A 23 -5.861 -11.344 -15.125 1.00 7.72 N ATOM 0 H LYS A 23 -2.912 -8.683 -8.988 1.00 3.62 H new ATOM 0 HA LYS A 23 -1.254 -9.306 -11.324 1.00 4.61 H new ATOM 0 HB2 LYS A 23 -3.709 -10.037 -10.764 1.00 5.10 H new ATOM 0 HB3 LYS A 23 -4.163 -8.438 -11.320 1.00 5.10 H new ATOM 0 HG2 LYS A 23 -3.212 -8.828 -13.525 1.00 5.85 H new ATOM 0 HG3 LYS A 23 -2.382 -10.276 -12.989 1.00 5.85 H new ATOM 0 HD2 LYS A 23 -4.327 -11.577 -13.008 1.00 6.35 H new ATOM 0 HD3 LYS A 23 -5.368 -10.226 -12.609 1.00 6.35 H new ATOM 0 HE2 LYS A 23 -5.221 -9.330 -14.880 1.00 6.93 H new ATOM 0 HE3 LYS A 23 -3.940 -10.449 -15.303 1.00 6.93 H new ATOM 0 HZ1 LYS A 23 -6.081 -11.215 -16.133 1.00 7.72 H new ATOM 0 HZ2 LYS A 23 -5.486 -12.302 -14.972 1.00 7.72 H new ATOM 0 HZ3 LYS A 23 -6.727 -11.218 -14.563 1.00 7.72 H new ATOM 353 N GLU A 24 -2.246 -6.243 -10.682 1.00 4.51 N ATOM 354 CA GLU A 24 -2.087 -4.823 -11.119 1.00 5.13 C ATOM 355 C GLU A 24 -1.761 -3.949 -9.899 1.00 4.55 C ATOM 356 O GLU A 24 -2.594 -3.750 -9.033 1.00 4.65 O ATOM 357 CB GLU A 24 -3.388 -4.334 -11.767 1.00 5.78 C ATOM 358 CG GLU A 24 -3.316 -4.531 -13.285 1.00 6.35 C ATOM 359 CD GLU A 24 -2.340 -3.519 -13.893 1.00 7.36 C ATOM 360 OE1 GLU A 24 -2.727 -2.371 -14.052 1.00 7.77 O ATOM 361 OE2 GLU A 24 -1.222 -3.908 -14.191 1.00 7.92 O ATOM 0 H GLU A 24 -2.667 -6.364 -9.761 1.00 4.51 H new ATOM 0 HA GLU A 24 -1.276 -4.755 -11.844 1.00 5.13 H new ATOM 0 HB2 GLU A 24 -4.237 -4.883 -11.359 1.00 5.78 H new ATOM 0 HB3 GLU A 24 -3.548 -3.281 -11.535 1.00 5.78 H new ATOM 0 HG2 GLU A 24 -2.992 -5.546 -13.514 1.00 6.35 H new ATOM 0 HG3 GLU A 24 -4.305 -4.405 -13.725 1.00 6.35 H new ATOM 390 N ARG A 26 -1.086 -0.318 -8.800 1.00 4.14 N ATOM 391 CA ARG A 26 -1.019 1.105 -9.218 1.00 4.79 C ATOM 392 C ARG A 26 -1.148 2.014 -7.989 1.00 4.70 C ATOM 393 O ARG A 26 -2.130 1.972 -7.272 1.00 4.97 O ATOM 394 CB ARG A 26 -2.135 1.425 -10.227 1.00 5.59 C ATOM 395 CG ARG A 26 -3.466 0.811 -9.773 1.00 5.99 C ATOM 396 CD ARG A 26 -4.626 1.639 -10.330 1.00 6.35 C ATOM 397 NE ARG A 26 -4.741 1.416 -11.801 1.00 7.16 N ATOM 398 CZ ARG A 26 -4.407 2.365 -12.637 1.00 7.92 C ATOM 399 NH1 ARG A 26 -5.224 3.363 -12.852 1.00 8.32 N ATOM 400 NH2 ARG A 26 -3.256 2.313 -13.258 1.00 8.52 N ATOM 0 HA ARG A 26 -0.057 1.283 -9.698 1.00 4.79 H new ATOM 0 HB2 ARG A 26 -2.242 2.505 -10.328 1.00 5.59 H new ATOM 0 HB3 ARG A 26 -1.866 1.038 -11.210 1.00 5.59 H new ATOM 0 HG2 ARG A 26 -3.541 -0.219 -10.121 1.00 5.99 H new ATOM 0 HG3 ARG A 26 -3.514 0.784 -8.684 1.00 5.99 H new ATOM 0 HD2 ARG A 26 -5.556 1.358 -9.836 1.00 6.35 H new ATOM 0 HD3 ARG A 26 -4.462 2.697 -10.124 1.00 6.35 H new ATOM 0 HE ARG A 26 -5.081 0.522 -12.155 1.00 7.16 H new ATOM 0 HH11 ARG A 26 -6.121 3.401 -12.368 1.00 8.32 H new ATOM 0 HH12 ARG A 26 -4.964 4.103 -13.504 1.00 8.32 H new ATOM 0 HH21 ARG A 26 -2.621 1.533 -13.090 1.00 8.52 H new ATOM 0 HH22 ARG A 26 -2.994 3.052 -13.910 1.00 8.52 H new ATOM 414 N VAL A 27 -0.154 2.831 -7.740 1.00 4.69 N ATOM 415 CA VAL A 27 -0.199 3.745 -6.560 1.00 4.83 C ATOM 416 C VAL A 27 -0.798 5.097 -6.970 1.00 4.79 C ATOM 417 O VAL A 27 -0.681 5.517 -8.107 1.00 5.45 O ATOM 418 CB VAL A 27 1.223 3.951 -6.022 1.00 5.66 C ATOM 419 CG1 VAL A 27 1.751 2.634 -5.451 1.00 6.10 C ATOM 420 CG2 VAL A 27 2.156 4.425 -7.145 1.00 6.04 C ATOM 0 H VAL A 27 0.690 2.903 -8.308 1.00 4.69 H new ATOM 0 HA VAL A 27 -0.822 3.302 -5.783 1.00 4.83 H new ATOM 0 HB VAL A 27 1.194 4.709 -5.239 1.00 5.66 H new ATOM 0 HG11 VAL A 27 2.761 2.782 -5.069 1.00 6.10 H new ATOM 0 HG12 VAL A 27 1.102 2.303 -4.641 1.00 6.10 H new ATOM 0 HG13 VAL A 27 1.767 1.878 -6.236 1.00 6.10 H new ATOM 0 HG21 VAL A 27 3.161 4.567 -6.748 1.00 6.04 H new ATOM 0 HG22 VAL A 27 2.181 3.677 -7.937 1.00 6.04 H new ATOM 0 HG23 VAL A 27 1.789 5.369 -7.549 1.00 6.04 H new ATOM 430 N ILE A 28 -1.435 5.782 -6.048 1.00 4.28 N ATOM 431 CA ILE A 28 -2.040 7.111 -6.375 1.00 4.40 C ATOM 432 C ILE A 28 -1.082 8.222 -5.938 1.00 4.70 C ATOM 433 O ILE A 28 -0.531 8.183 -4.853 1.00 5.01 O ATOM 434 CB ILE A 28 -3.379 7.271 -5.638 1.00 4.45 C ATOM 435 CG1 ILE A 28 -4.288 6.067 -5.931 1.00 4.94 C ATOM 436 CG2 ILE A 28 -4.076 8.558 -6.099 1.00 4.49 C ATOM 437 CD1 ILE A 28 -4.429 5.863 -7.444 1.00 5.05 C ATOM 0 H ILE A 28 -1.561 5.476 -5.083 1.00 4.28 H new ATOM 0 HA ILE A 28 -2.213 7.175 -7.449 1.00 4.40 H new ATOM 0 HB ILE A 28 -3.186 7.325 -4.566 1.00 4.45 H new ATOM 0 HG12 ILE A 28 -3.873 5.169 -5.473 1.00 4.94 H new ATOM 0 HG13 ILE A 28 -5.270 6.227 -5.486 1.00 4.94 H new ATOM 0 HG21 ILE A 28 -5.025 8.666 -5.573 1.00 4.49 H new ATOM 0 HG22 ILE A 28 -3.440 9.415 -5.879 1.00 4.49 H new ATOM 0 HG23 ILE A 28 -4.260 8.508 -7.172 1.00 4.49 H new ATOM 0 HD11 ILE A 28 -5.075 5.007 -7.637 1.00 5.05 H new ATOM 0 HD12 ILE A 28 -4.865 6.756 -7.892 1.00 5.05 H new ATOM 0 HD13 ILE A 28 -3.447 5.681 -7.880 1.00 5.05 H new ATOM 449 N GLU A 29 -0.878 9.210 -6.776 1.00 5.08 N ATOM 450 CA GLU A 29 0.045 10.329 -6.419 1.00 5.75 C ATOM 451 C GLU A 29 -0.559 11.177 -5.292 1.00 5.30 C ATOM 452 O GLU A 29 -1.692 10.984 -4.889 1.00 4.95 O ATOM 453 CB GLU A 29 0.290 11.215 -7.646 1.00 6.63 C ATOM 454 CG GLU A 29 -1.044 11.606 -8.297 1.00 7.40 C ATOM 455 CD GLU A 29 -1.076 13.119 -8.529 1.00 8.35 C ATOM 456 OE1 GLU A 29 -1.430 13.832 -7.608 1.00 8.53 O ATOM 457 OE2 GLU A 29 -0.742 13.538 -9.625 1.00 9.09 O ATOM 0 H GLU A 29 -1.314 9.288 -7.695 1.00 5.08 H new ATOM 0 HA GLU A 29 0.991 9.905 -6.081 1.00 5.75 H new ATOM 0 HB2 GLU A 29 0.835 12.112 -7.352 1.00 6.63 H new ATOM 0 HB3 GLU A 29 0.913 10.685 -8.367 1.00 6.63 H new ATOM 0 HG2 GLU A 29 -1.167 11.080 -9.244 1.00 7.40 H new ATOM 0 HG3 GLU A 29 -1.874 11.308 -7.657 1.00 7.40 H new ATOM 464 N SER A 30 0.201 12.115 -4.784 1.00 5.67 N ATOM 465 CA SER A 30 -0.302 12.987 -3.680 1.00 5.68 C ATOM 466 C SER A 30 -0.520 14.414 -4.192 1.00 6.20 C ATOM 467 O SER A 30 0.047 14.825 -5.188 1.00 6.77 O ATOM 468 CB SER A 30 0.713 13.009 -2.533 1.00 6.35 C ATOM 469 OG SER A 30 2.026 12.820 -3.047 1.00 7.18 O ATOM 0 H SER A 30 1.154 12.315 -5.089 1.00 5.67 H new ATOM 0 HA SER A 30 -1.250 12.586 -3.321 1.00 5.68 H new ATOM 0 HB2 SER A 30 0.654 13.959 -2.001 1.00 6.35 H new ATOM 0 HB3 SER A 30 0.478 12.225 -1.813 1.00 6.35 H new ATOM 0 HG SER A 30 2.671 12.836 -2.310 1.00 7.18 H new ATOM 475 N GLY A 31 -1.341 15.169 -3.507 1.00 6.36 N ATOM 476 CA GLY A 31 -1.618 16.577 -3.925 1.00 7.19 C ATOM 477 C GLY A 31 -2.585 17.219 -2.919 1.00 7.66 C ATOM 478 O GLY A 31 -2.624 16.823 -1.768 1.00 7.75 O ATOM 0 H GLY A 31 -1.836 14.867 -2.668 1.00 6.36 H new ATOM 0 HA2 GLY A 31 -0.689 17.146 -3.969 1.00 7.19 H new ATOM 0 HA3 GLY A 31 -2.050 16.594 -4.926 1.00 7.19 H new ATOM 482 N PRO A 32 -3.363 18.170 -3.386 1.00 8.17 N ATOM 483 CA PRO A 32 -4.367 18.850 -2.544 1.00 8.85 C ATOM 484 C PRO A 32 -5.549 17.897 -2.304 1.00 8.11 C ATOM 485 O PRO A 32 -6.138 17.873 -1.239 1.00 8.52 O ATOM 486 CB PRO A 32 -4.771 20.074 -3.375 1.00 9.69 C ATOM 487 CG PRO A 32 -4.404 19.745 -4.841 1.00 9.20 C ATOM 488 CD PRO A 32 -3.322 18.650 -4.786 1.00 8.39 C ATOM 0 HA PRO A 32 -4.004 19.141 -1.558 1.00 8.85 H new ATOM 0 HB2 PRO A 32 -5.838 20.275 -3.277 1.00 9.69 H new ATOM 0 HB3 PRO A 32 -4.246 20.966 -3.034 1.00 9.69 H new ATOM 0 HG2 PRO A 32 -5.279 19.399 -5.391 1.00 9.20 H new ATOM 0 HG3 PRO A 32 -4.033 20.631 -5.356 1.00 9.20 H new ATOM 0 HD2 PRO A 32 -3.534 17.845 -5.490 1.00 8.39 H new ATOM 0 HD3 PRO A 32 -2.340 19.047 -5.042 1.00 8.39 H new ATOM 496 N HIS A 33 -5.864 17.092 -3.292 1.00 7.21 N ATOM 497 CA HIS A 33 -6.970 16.090 -3.168 1.00 6.64 C ATOM 498 C HIS A 33 -6.664 15.130 -2.003 1.00 5.94 C ATOM 499 O HIS A 33 -7.542 14.752 -1.253 1.00 6.05 O ATOM 500 CB HIS A 33 -7.084 15.290 -4.484 1.00 6.27 C ATOM 501 CG HIS A 33 -5.751 14.655 -4.820 1.00 5.79 C ATOM 502 ND1 HIS A 33 -4.725 15.366 -5.429 1.00 6.54 N ATOM 503 CD2 HIS A 33 -5.245 13.399 -4.589 1.00 4.91 C ATOM 504 CE1 HIS A 33 -3.666 14.547 -5.528 1.00 6.20 C ATOM 505 NE2 HIS A 33 -3.928 13.335 -5.035 1.00 5.23 N ATOM 0 H HIS A 33 -5.391 17.088 -4.196 1.00 7.21 H new ATOM 0 HA HIS A 33 -7.911 16.605 -2.973 1.00 6.64 H new ATOM 0 HB2 HIS A 33 -7.849 14.520 -4.386 1.00 6.27 H new ATOM 0 HB3 HIS A 33 -7.397 15.949 -5.294 1.00 6.27 H new ATOM 0 HD2 HIS A 33 -5.787 12.585 -4.131 1.00 4.91 H new ATOM 0 HE1 HIS A 33 -2.717 14.834 -5.955 1.00 6.20 H new ATOM 0 HE2 HIS A 33 -3.298 12.534 -4.994 1.00 5.23 H new ATOM 513 N CYS A 34 -5.415 14.753 -1.846 1.00 5.51 N ATOM 514 CA CYS A 34 -5.021 13.842 -0.739 1.00 5.12 C ATOM 515 C CYS A 34 -3.594 14.185 -0.300 1.00 5.54 C ATOM 516 O CYS A 34 -2.650 14.038 -1.057 1.00 5.84 O ATOM 517 CB CYS A 34 -5.083 12.379 -1.198 1.00 4.12 C ATOM 518 SG CYS A 34 -5.067 11.303 0.259 1.00 4.37 S ATOM 0 H CYS A 34 -4.647 15.046 -2.450 1.00 5.51 H new ATOM 0 HA CYS A 34 -5.711 13.971 0.095 1.00 5.12 H new ATOM 0 HB2 CYS A 34 -5.986 12.206 -1.784 1.00 4.12 H new ATOM 0 HB3 CYS A 34 -4.235 12.151 -1.844 1.00 4.12 H new ATOM 0 HG CYS A 34 -3.869 10.831 0.437 1.00 4.37 H new ATOM 523 N ALA A 35 -3.433 14.654 0.914 1.00 5.90 N ATOM 524 CA ALA A 35 -2.073 15.027 1.414 1.00 6.66 C ATOM 525 C ALA A 35 -1.168 13.790 1.494 1.00 6.33 C ATOM 526 O ALA A 35 0.007 13.858 1.184 1.00 6.77 O ATOM 527 CB ALA A 35 -2.198 15.652 2.806 1.00 7.59 C ATOM 0 H ALA A 35 -4.190 14.795 1.583 1.00 5.90 H new ATOM 0 HA ALA A 35 -1.630 15.742 0.721 1.00 6.66 H new ATOM 0 HB1 ALA A 35 -1.208 15.925 3.173 1.00 7.59 H new ATOM 0 HB2 ALA A 35 -2.823 16.544 2.750 1.00 7.59 H new ATOM 0 HB3 ALA A 35 -2.652 14.933 3.488 1.00 7.59 H new ATOM 533 N ASN A 36 -1.701 12.670 1.914 1.00 5.85 N ATOM 534 CA ASN A 36 -0.869 11.433 2.029 1.00 5.88 C ATOM 535 C ASN A 36 -1.002 10.580 0.760 1.00 5.34 C ATOM 536 O ASN A 36 -2.040 10.545 0.126 1.00 5.26 O ATOM 537 CB ASN A 36 -1.338 10.620 3.237 1.00 6.50 C ATOM 538 CG ASN A 36 -0.558 11.053 4.481 1.00 7.27 C ATOM 539 OD1 ASN A 36 0.410 10.421 4.855 1.00 7.78 O ATOM 540 ND2 ASN A 36 -0.940 12.112 5.143 1.00 7.61 N ATOM 0 H ASN A 36 -2.679 12.559 2.183 1.00 5.85 H new ATOM 0 HA ASN A 36 0.175 11.719 2.154 1.00 5.88 H new ATOM 0 HB2 ASN A 36 -2.406 10.768 3.395 1.00 6.50 H new ATOM 0 HB3 ASN A 36 -1.187 9.556 3.053 1.00 6.50 H new ATOM 0 HD21 ASN A 36 -0.426 12.408 5.973 1.00 7.61 H new ATOM 0 HD22 ASN A 36 -1.752 12.643 4.830 1.00 7.61 H new ATOM 547 N THR A 37 0.049 9.882 0.400 1.00 5.30 N ATOM 548 CA THR A 37 0.009 9.009 -0.814 1.00 5.18 C ATOM 549 C THR A 37 -0.668 7.681 -0.449 1.00 4.58 C ATOM 550 O THR A 37 -0.526 7.191 0.658 1.00 4.95 O ATOM 551 CB THR A 37 1.443 8.743 -1.300 1.00 5.98 C ATOM 552 OG1 THR A 37 2.145 9.977 -1.406 1.00 6.76 O ATOM 553 CG2 THR A 37 1.415 8.054 -2.666 1.00 6.31 C ATOM 0 H THR A 37 0.938 9.880 0.899 1.00 5.30 H new ATOM 0 HA THR A 37 -0.552 9.501 -1.608 1.00 5.18 H new ATOM 0 HB THR A 37 1.947 8.094 -0.584 1.00 5.98 H new ATOM 0 HG1 THR A 37 3.060 9.808 -1.714 1.00 6.76 H new ATOM 0 HG21 THR A 37 2.436 7.870 -3.002 1.00 6.31 H new ATOM 0 HG22 THR A 37 0.883 7.106 -2.585 1.00 6.31 H new ATOM 0 HG23 THR A 37 0.906 8.695 -3.386 1.00 6.31 H new ATOM 561 N GLU A 38 -1.405 7.095 -1.364 1.00 3.94 N ATOM 562 CA GLU A 38 -2.092 5.803 -1.061 1.00 3.67 C ATOM 563 C GLU A 38 -1.814 4.797 -2.180 1.00 2.99 C ATOM 564 O GLU A 38 -1.991 5.092 -3.347 1.00 3.33 O ATOM 565 CB GLU A 38 -3.603 6.042 -0.948 1.00 4.35 C ATOM 566 CG GLU A 38 -4.158 5.287 0.264 1.00 4.96 C ATOM 567 CD GLU A 38 -3.792 6.034 1.550 1.00 5.76 C ATOM 568 OE1 GLU A 38 -4.548 6.908 1.941 1.00 6.10 O ATOM 569 OE2 GLU A 38 -2.761 5.720 2.125 1.00 6.28 O ATOM 0 H GLU A 38 -1.559 7.457 -2.305 1.00 3.94 H new ATOM 0 HA GLU A 38 -1.716 5.405 -0.118 1.00 3.67 H new ATOM 0 HB2 GLU A 38 -3.805 7.108 -0.848 1.00 4.35 H new ATOM 0 HB3 GLU A 38 -4.103 5.707 -1.857 1.00 4.35 H new ATOM 0 HG2 GLU A 38 -5.241 5.194 0.182 1.00 4.96 H new ATOM 0 HG3 GLU A 38 -3.752 4.276 0.292 1.00 4.96 H new ATOM 576 N ILE A 39 -1.383 3.610 -1.830 1.00 2.48 N ATOM 577 CA ILE A 39 -1.096 2.575 -2.869 1.00 2.38 C ATOM 578 C ILE A 39 -2.389 1.802 -3.173 1.00 2.16 C ATOM 579 O ILE A 39 -3.279 1.730 -2.349 1.00 2.22 O ATOM 580 CB ILE A 39 -0.013 1.623 -2.330 1.00 2.57 C ATOM 581 CG1 ILE A 39 1.340 2.351 -2.305 1.00 2.79 C ATOM 582 CG2 ILE A 39 0.100 0.380 -3.222 1.00 3.44 C ATOM 583 CD1 ILE A 39 1.879 2.406 -0.872 1.00 2.94 C ATOM 0 H ILE A 39 -1.218 3.314 -0.868 1.00 2.48 H new ATOM 0 HA ILE A 39 -0.738 3.040 -3.788 1.00 2.38 H new ATOM 0 HB ILE A 39 -0.289 1.313 -1.322 1.00 2.57 H new ATOM 0 HG12 ILE A 39 2.051 1.836 -2.950 1.00 2.79 H new ATOM 0 HG13 ILE A 39 1.226 3.361 -2.699 1.00 2.79 H new ATOM 0 HG21 ILE A 39 0.870 -0.283 -2.827 1.00 3.44 H new ATOM 0 HG22 ILE A 39 -0.856 -0.144 -3.239 1.00 3.44 H new ATOM 0 HG23 ILE A 39 0.366 0.682 -4.235 1.00 3.44 H new ATOM 0 HD11 ILE A 39 2.838 2.924 -0.864 1.00 2.94 H new ATOM 0 HD12 ILE A 39 1.172 2.941 -0.238 1.00 2.94 H new ATOM 0 HD13 ILE A 39 2.011 1.392 -0.494 1.00 2.94 H new ATOM 595 N ILE A 40 -2.500 1.218 -4.345 1.00 2.34 N ATOM 596 CA ILE A 40 -3.735 0.438 -4.680 1.00 2.36 C ATOM 597 C ILE A 40 -3.357 -0.764 -5.544 1.00 2.37 C ATOM 598 O ILE A 40 -3.089 -0.642 -6.725 1.00 3.02 O ATOM 599 CB ILE A 40 -4.752 1.304 -5.433 1.00 3.14 C ATOM 600 CG1 ILE A 40 -5.097 2.539 -4.595 1.00 3.44 C ATOM 601 CG2 ILE A 40 -6.021 0.476 -5.675 1.00 3.70 C ATOM 602 CD1 ILE A 40 -5.969 3.494 -5.415 1.00 4.01 C ATOM 0 H ILE A 40 -1.793 1.248 -5.079 1.00 2.34 H new ATOM 0 HA ILE A 40 -4.192 0.104 -3.748 1.00 2.36 H new ATOM 0 HB ILE A 40 -4.331 1.627 -6.385 1.00 3.14 H new ATOM 0 HG12 ILE A 40 -5.623 2.240 -3.688 1.00 3.44 H new ATOM 0 HG13 ILE A 40 -4.183 3.044 -4.282 1.00 3.44 H new ATOM 0 HG21 ILE A 40 -6.753 1.080 -6.210 1.00 3.70 H new ATOM 0 HG22 ILE A 40 -5.774 -0.404 -6.269 1.00 3.70 H new ATOM 0 HG23 ILE A 40 -6.439 0.163 -4.718 1.00 3.70 H new ATOM 0 HD11 ILE A 40 -6.212 4.371 -4.815 1.00 4.01 H new ATOM 0 HD12 ILE A 40 -5.428 3.804 -6.309 1.00 4.01 H new ATOM 0 HD13 ILE A 40 -6.889 2.987 -5.706 1.00 4.01 H new ATOM 614 N VAL A 41 -3.336 -1.925 -4.953 1.00 2.04 N ATOM 615 CA VAL A 41 -2.983 -3.159 -5.699 1.00 2.10 C ATOM 616 C VAL A 41 -4.248 -3.989 -5.961 1.00 2.33 C ATOM 617 O VAL A 41 -5.300 -3.732 -5.406 1.00 2.79 O ATOM 618 CB VAL A 41 -1.990 -3.982 -4.869 1.00 2.21 C ATOM 619 CG1 VAL A 41 -0.688 -3.198 -4.703 1.00 2.87 C ATOM 620 CG2 VAL A 41 -2.577 -4.287 -3.484 1.00 3.20 C ATOM 0 H VAL A 41 -3.553 -2.071 -3.967 1.00 2.04 H new ATOM 0 HA VAL A 41 -2.530 -2.890 -6.653 1.00 2.10 H new ATOM 0 HB VAL A 41 -1.793 -4.921 -5.387 1.00 2.21 H new ATOM 0 HG11 VAL A 41 0.017 -3.784 -4.113 1.00 2.87 H new ATOM 0 HG12 VAL A 41 -0.259 -2.994 -5.684 1.00 2.87 H new ATOM 0 HG13 VAL A 41 -0.893 -2.256 -4.194 1.00 2.87 H new ATOM 0 HG21 VAL A 41 -1.861 -4.872 -2.906 1.00 3.20 H new ATOM 0 HG22 VAL A 41 -2.786 -3.352 -2.964 1.00 3.20 H new ATOM 0 HG23 VAL A 41 -3.501 -4.854 -3.597 1.00 3.20 H new ATOM 630 N LYS A 42 -4.142 -4.987 -6.799 1.00 2.44 N ATOM 631 CA LYS A 42 -5.316 -5.855 -7.106 1.00 2.97 C ATOM 632 C LYS A 42 -4.874 -7.321 -7.031 1.00 2.77 C ATOM 633 O LYS A 42 -4.229 -7.829 -7.929 1.00 2.98 O ATOM 634 CB LYS A 42 -5.838 -5.540 -8.515 1.00 3.77 C ATOM 635 CG LYS A 42 -7.203 -4.853 -8.420 1.00 4.68 C ATOM 636 CD LYS A 42 -7.020 -3.333 -8.479 1.00 5.42 C ATOM 637 CE LYS A 42 -8.336 -2.674 -8.903 1.00 5.72 C ATOM 638 NZ LYS A 42 -8.235 -1.196 -8.725 1.00 6.76 N ATOM 0 H LYS A 42 -3.283 -5.240 -7.288 1.00 2.44 H new ATOM 0 HA LYS A 42 -6.114 -5.671 -6.386 1.00 2.97 H new ATOM 0 HB2 LYS A 42 -5.132 -4.896 -9.039 1.00 3.77 H new ATOM 0 HB3 LYS A 42 -5.922 -6.459 -9.095 1.00 3.77 H new ATOM 0 HG2 LYS A 42 -7.845 -5.184 -9.236 1.00 4.68 H new ATOM 0 HG3 LYS A 42 -7.699 -5.134 -7.491 1.00 4.68 H new ATOM 0 HD2 LYS A 42 -6.710 -2.956 -7.505 1.00 5.42 H new ATOM 0 HD3 LYS A 42 -6.230 -3.079 -9.185 1.00 5.42 H new ATOM 0 HE2 LYS A 42 -8.554 -2.911 -9.944 1.00 5.72 H new ATOM 0 HE3 LYS A 42 -9.160 -3.067 -8.307 1.00 5.72 H new ATOM 0 HZ1 LYS A 42 -9.129 -0.750 -9.013 1.00 6.76 H new ATOM 0 HZ2 LYS A 42 -8.046 -0.979 -7.726 1.00 6.76 H new ATOM 0 HZ3 LYS A 42 -7.459 -0.828 -9.312 1.00 6.76 H new ATOM 652 N LEU A 43 -5.202 -7.996 -5.953 1.00 3.01 N ATOM 653 CA LEU A 43 -4.794 -9.424 -5.791 1.00 3.31 C ATOM 654 C LEU A 43 -5.312 -10.274 -6.954 1.00 3.92 C ATOM 655 O LEU A 43 -6.371 -10.021 -7.505 1.00 4.54 O ATOM 656 CB LEU A 43 -5.367 -9.969 -4.484 1.00 4.01 C ATOM 657 CG LEU A 43 -4.490 -9.523 -3.308 1.00 3.77 C ATOM 658 CD1 LEU A 43 -5.147 -9.937 -1.989 1.00 4.46 C ATOM 659 CD2 LEU A 43 -3.109 -10.180 -3.415 1.00 3.91 C ATOM 0 H LEU A 43 -5.739 -7.613 -5.175 1.00 3.01 H new ATOM 0 HA LEU A 43 -3.705 -9.472 -5.777 1.00 3.31 H new ATOM 0 HB2 LEU A 43 -6.387 -9.610 -4.346 1.00 4.01 H new ATOM 0 HB3 LEU A 43 -5.414 -11.057 -4.522 1.00 4.01 H new ATOM 0 HG LEU A 43 -4.380 -8.439 -3.335 1.00 3.77 H new ATOM 0 HD11 LEU A 43 -4.521 -9.619 -1.155 1.00 4.46 H new ATOM 0 HD12 LEU A 43 -6.127 -9.467 -1.907 1.00 4.46 H new ATOM 0 HD13 LEU A 43 -5.261 -11.021 -1.964 1.00 4.46 H new ATOM 0 HD21 LEU A 43 -2.488 -9.861 -2.578 1.00 3.91 H new ATOM 0 HD22 LEU A 43 -3.219 -11.264 -3.392 1.00 3.91 H new ATOM 0 HD23 LEU A 43 -2.636 -9.883 -4.351 1.00 3.91 H new ATOM 671 N SER A 44 -4.556 -11.287 -7.317 1.00 3.99 N ATOM 672 CA SER A 44 -4.944 -12.197 -8.439 1.00 4.72 C ATOM 673 C SER A 44 -6.317 -12.836 -8.180 1.00 5.55 C ATOM 674 O SER A 44 -6.997 -13.240 -9.105 1.00 6.08 O ATOM 675 CB SER A 44 -3.892 -13.301 -8.589 1.00 4.98 C ATOM 676 OG SER A 44 -3.680 -13.929 -7.331 1.00 5.08 O ATOM 0 H SER A 44 -3.669 -11.523 -6.872 1.00 3.99 H new ATOM 0 HA SER A 44 -5.002 -11.608 -9.354 1.00 4.72 H new ATOM 0 HB2 SER A 44 -4.223 -14.036 -9.323 1.00 4.98 H new ATOM 0 HB3 SER A 44 -2.957 -12.879 -8.959 1.00 4.98 H new ATOM 0 HG SER A 44 -3.008 -14.636 -7.427 1.00 5.08 H new ATOM 682 N ASP A 45 -6.735 -12.928 -6.936 1.00 5.91 N ATOM 683 CA ASP A 45 -8.060 -13.531 -6.626 1.00 7.02 C ATOM 684 C ASP A 45 -9.197 -12.534 -6.936 1.00 7.25 C ATOM 685 O ASP A 45 -10.343 -12.775 -6.599 1.00 8.19 O ATOM 686 CB ASP A 45 -8.106 -13.913 -5.139 1.00 7.64 C ATOM 687 CG ASP A 45 -8.998 -15.143 -4.948 1.00 8.01 C ATOM 688 OD1 ASP A 45 -8.517 -16.242 -5.175 1.00 8.63 O ATOM 689 OD2 ASP A 45 -10.146 -14.966 -4.575 1.00 7.89 O ATOM 0 H ASP A 45 -6.208 -12.608 -6.124 1.00 5.91 H new ATOM 0 HA ASP A 45 -8.197 -14.418 -7.244 1.00 7.02 H new ATOM 0 HB2 ASP A 45 -7.100 -14.122 -4.776 1.00 7.64 H new ATOM 0 HB3 ASP A 45 -8.490 -13.079 -4.551 1.00 7.64 H new ATOM 694 N GLY A 46 -8.895 -11.417 -7.566 1.00 6.57 N ATOM 695 CA GLY A 46 -9.953 -10.414 -7.884 1.00 7.07 C ATOM 696 C GLY A 46 -10.230 -9.560 -6.646 1.00 6.74 C ATOM 697 O GLY A 46 -11.352 -9.152 -6.410 1.00 7.17 O ATOM 0 H GLY A 46 -7.956 -11.162 -7.872 1.00 6.57 H new ATOM 0 HA2 GLY A 46 -9.633 -9.781 -8.712 1.00 7.07 H new ATOM 0 HA3 GLY A 46 -10.865 -10.919 -8.203 1.00 7.07 H new ATOM 701 N ARG A 47 -9.218 -9.293 -5.851 1.00 6.21 N ATOM 702 CA ARG A 47 -9.429 -8.474 -4.623 1.00 6.07 C ATOM 703 C ARG A 47 -8.758 -7.104 -4.786 1.00 5.32 C ATOM 704 O ARG A 47 -7.946 -6.901 -5.670 1.00 5.06 O ATOM 705 CB ARG A 47 -8.810 -9.212 -3.432 1.00 6.43 C ATOM 706 CG ARG A 47 -9.452 -8.733 -2.126 1.00 7.27 C ATOM 707 CD ARG A 47 -9.784 -9.940 -1.246 1.00 7.96 C ATOM 708 NE ARG A 47 -10.187 -9.472 0.111 1.00 8.82 N ATOM 709 CZ ARG A 47 -11.453 -9.369 0.420 1.00 9.62 C ATOM 710 NH1 ARG A 47 -12.119 -8.287 0.103 1.00 10.15 N ATOM 711 NH2 ARG A 47 -12.056 -10.347 1.047 1.00 10.10 N ATOM 0 H ARG A 47 -8.260 -9.608 -6.003 1.00 6.21 H new ATOM 0 HA ARG A 47 -10.496 -8.324 -4.458 1.00 6.07 H new ATOM 0 HB2 ARG A 47 -8.954 -10.286 -3.545 1.00 6.43 H new ATOM 0 HB3 ARG A 47 -7.735 -9.036 -3.404 1.00 6.43 H new ATOM 0 HG2 ARG A 47 -8.773 -8.062 -1.600 1.00 7.27 H new ATOM 0 HG3 ARG A 47 -10.358 -8.166 -2.341 1.00 7.27 H new ATOM 0 HD2 ARG A 47 -10.589 -10.521 -1.696 1.00 7.96 H new ATOM 0 HD3 ARG A 47 -8.919 -10.599 -1.173 1.00 7.96 H new ATOM 0 HE ARG A 47 -9.474 -9.232 0.799 1.00 8.82 H new ATOM 0 HH11 ARG A 47 -11.650 -7.524 -0.385 1.00 10.15 H new ATOM 0 HH12 ARG A 47 -13.107 -8.207 0.344 1.00 10.15 H new ATOM 0 HH21 ARG A 47 -11.538 -11.190 1.295 1.00 10.10 H new ATOM 0 HH22 ARG A 47 -13.044 -10.266 1.288 1.00 10.10 H new ATOM 725 N GLU A 48 -9.089 -6.166 -3.931 1.00 5.24 N ATOM 726 CA GLU A 48 -8.470 -4.810 -4.011 1.00 4.73 C ATOM 727 C GLU A 48 -8.018 -4.400 -2.607 1.00 4.69 C ATOM 728 O GLU A 48 -8.803 -4.378 -1.676 1.00 5.44 O ATOM 729 CB GLU A 48 -9.491 -3.797 -4.543 1.00 5.60 C ATOM 730 CG GLU A 48 -8.765 -2.724 -5.362 1.00 5.76 C ATOM 731 CD GLU A 48 -9.238 -1.332 -4.932 1.00 6.79 C ATOM 732 OE1 GLU A 48 -8.721 -0.829 -3.947 1.00 7.44 O ATOM 733 OE2 GLU A 48 -10.107 -0.792 -5.595 1.00 7.12 O ATOM 0 H GLU A 48 -9.766 -6.285 -3.177 1.00 5.24 H new ATOM 0 HA GLU A 48 -7.617 -4.832 -4.689 1.00 4.73 H new ATOM 0 HB2 GLU A 48 -10.233 -4.302 -5.162 1.00 5.60 H new ATOM 0 HB3 GLU A 48 -10.028 -3.336 -3.714 1.00 5.60 H new ATOM 0 HG2 GLU A 48 -7.688 -2.812 -5.219 1.00 5.76 H new ATOM 0 HG3 GLU A 48 -8.959 -2.872 -6.424 1.00 5.76 H new ATOM 740 N LEU A 49 -6.757 -4.088 -2.446 1.00 4.08 N ATOM 741 CA LEU A 49 -6.249 -3.693 -1.098 1.00 4.35 C ATOM 742 C LEU A 49 -5.313 -2.499 -1.233 1.00 3.99 C ATOM 743 O LEU A 49 -4.293 -2.579 -1.884 1.00 3.87 O ATOM 744 CB LEU A 49 -5.455 -4.849 -0.485 1.00 4.67 C ATOM 745 CG LEU A 49 -6.199 -5.435 0.719 1.00 4.92 C ATOM 746 CD1 LEU A 49 -7.162 -6.527 0.252 1.00 5.51 C ATOM 747 CD2 LEU A 49 -5.180 -6.044 1.685 1.00 4.69 C ATOM 0 H LEU A 49 -6.058 -4.090 -3.189 1.00 4.08 H new ATOM 0 HA LEU A 49 -7.099 -3.440 -0.465 1.00 4.35 H new ATOM 0 HB2 LEU A 49 -5.295 -5.625 -1.234 1.00 4.67 H new ATOM 0 HB3 LEU A 49 -4.471 -4.498 -0.175 1.00 4.67 H new ATOM 0 HG LEU A 49 -6.763 -4.646 1.217 1.00 4.92 H new ATOM 0 HD11 LEU A 49 -7.688 -6.940 1.112 1.00 5.51 H new ATOM 0 HD12 LEU A 49 -7.884 -6.102 -0.445 1.00 5.51 H new ATOM 0 HD13 LEU A 49 -6.601 -7.319 -0.245 1.00 5.51 H new ATOM 0 HD21 LEU A 49 -5.700 -6.464 2.546 1.00 4.69 H new ATOM 0 HD22 LEU A 49 -4.623 -6.832 1.178 1.00 4.69 H new ATOM 0 HD23 LEU A 49 -4.489 -5.270 2.021 1.00 4.69 H new ATOM 759 N CYS A 50 -5.621 -1.408 -0.590 1.00 3.99 N ATOM 760 CA CYS A 50 -4.716 -0.233 -0.658 1.00 3.63 C ATOM 761 C CYS A 50 -3.612 -0.447 0.367 1.00 3.49 C ATOM 762 O CYS A 50 -3.854 -0.947 1.447 1.00 4.14 O ATOM 763 CB CYS A 50 -5.467 1.045 -0.342 1.00 3.72 C ATOM 764 SG CYS A 50 -7.093 1.028 -1.150 1.00 4.64 S ATOM 0 H CYS A 50 -6.459 -1.281 -0.022 1.00 3.99 H new ATOM 0 HA CYS A 50 -4.305 -0.137 -1.663 1.00 3.63 H new ATOM 0 HB2 CYS A 50 -5.589 1.147 0.736 1.00 3.72 H new ATOM 0 HB3 CYS A 50 -4.893 1.907 -0.681 1.00 3.72 H new ATOM 769 N LEU A 51 -2.403 -0.108 0.030 1.00 2.91 N ATOM 770 CA LEU A 51 -1.278 -0.333 0.969 1.00 2.96 C ATOM 771 C LEU A 51 -0.871 0.957 1.668 1.00 3.35 C ATOM 772 O LEU A 51 -1.063 2.055 1.169 1.00 3.56 O ATOM 773 CB LEU A 51 -0.080 -0.891 0.214 1.00 2.71 C ATOM 774 CG LEU A 51 -0.463 -2.164 -0.562 1.00 2.56 C ATOM 775 CD1 LEU A 51 0.789 -3.005 -0.784 1.00 2.98 C ATOM 776 CD2 LEU A 51 -1.475 -3.000 0.231 1.00 2.61 C ATOM 0 H LEU A 51 -2.146 0.317 -0.861 1.00 2.91 H new ATOM 0 HA LEU A 51 -1.611 -1.045 1.724 1.00 2.96 H new ATOM 0 HB2 LEU A 51 0.301 -0.140 -0.478 1.00 2.71 H new ATOM 0 HB3 LEU A 51 0.724 -1.116 0.915 1.00 2.71 H new ATOM 0 HG LEU A 51 -0.908 -1.871 -1.513 1.00 2.56 H new ATOM 0 HD11 LEU A 51 0.527 -3.909 -1.333 1.00 2.98 H new ATOM 0 HD12 LEU A 51 1.517 -2.430 -1.357 1.00 2.98 H new ATOM 0 HD13 LEU A 51 1.220 -3.278 0.179 1.00 2.98 H new ATOM 0 HD21 LEU A 51 -1.732 -3.895 -0.336 1.00 2.61 H new ATOM 0 HD22 LEU A 51 -1.038 -3.289 1.187 1.00 2.61 H new ATOM 0 HD23 LEU A 51 -2.375 -2.411 0.407 1.00 2.61 H new ATOM 788 N ASP A 52 -0.294 0.798 2.828 1.00 3.84 N ATOM 789 CA ASP A 52 0.167 1.956 3.635 1.00 4.35 C ATOM 790 C ASP A 52 1.687 2.101 3.480 1.00 4.47 C ATOM 791 O ASP A 52 2.434 1.225 3.881 1.00 4.73 O ATOM 792 CB ASP A 52 -0.185 1.694 5.109 1.00 4.93 C ATOM 793 CG ASP A 52 -0.150 2.998 5.920 1.00 5.39 C ATOM 794 OD1 ASP A 52 -0.416 4.049 5.355 1.00 5.40 O ATOM 795 OD2 ASP A 52 0.134 2.919 7.103 1.00 5.96 O ATOM 0 H ASP A 52 -0.120 -0.111 3.258 1.00 3.84 H new ATOM 0 HA ASP A 52 -0.316 2.873 3.299 1.00 4.35 H new ATOM 0 HB2 ASP A 52 -1.176 1.245 5.176 1.00 4.93 H new ATOM 0 HB3 ASP A 52 0.519 0.978 5.534 1.00 4.93 H new ATOM 800 N PRO A 53 2.107 3.208 2.907 1.00 4.54 N ATOM 801 CA PRO A 53 3.542 3.488 2.684 1.00 4.96 C ATOM 802 C PRO A 53 4.271 3.758 4.012 1.00 5.21 C ATOM 803 O PRO A 53 5.483 3.865 4.042 1.00 5.67 O ATOM 804 CB PRO A 53 3.535 4.717 1.768 1.00 5.26 C ATOM 805 CG PRO A 53 2.157 5.390 1.952 1.00 5.04 C ATOM 806 CD PRO A 53 1.205 4.291 2.453 1.00 4.55 C ATOM 0 HA PRO A 53 4.076 2.648 2.240 1.00 4.96 H new ATOM 0 HB2 PRO A 53 4.340 5.403 2.032 1.00 5.26 H new ATOM 0 HB3 PRO A 53 3.690 4.428 0.729 1.00 5.26 H new ATOM 0 HG2 PRO A 53 2.217 6.209 2.668 1.00 5.04 H new ATOM 0 HG3 PRO A 53 1.802 5.813 1.012 1.00 5.04 H new ATOM 0 HD2 PRO A 53 0.574 4.651 3.266 1.00 4.55 H new ATOM 0 HD3 PRO A 53 0.539 3.949 1.660 1.00 4.55 H new ATOM 814 N LYS A 54 3.549 3.847 5.111 1.00 5.18 N ATOM 815 CA LYS A 54 4.200 4.080 6.428 1.00 5.61 C ATOM 816 C LYS A 54 5.127 2.901 6.761 1.00 5.02 C ATOM 817 O LYS A 54 6.115 3.065 7.454 1.00 5.42 O ATOM 818 CB LYS A 54 3.128 4.208 7.518 1.00 6.23 C ATOM 819 CG LYS A 54 3.093 5.646 8.044 1.00 7.12 C ATOM 820 CD LYS A 54 4.051 5.787 9.230 1.00 7.85 C ATOM 821 CE LYS A 54 3.468 6.768 10.250 1.00 8.63 C ATOM 822 NZ LYS A 54 4.572 7.389 11.038 1.00 9.56 N ATOM 0 H LYS A 54 2.533 3.767 5.142 1.00 5.18 H new ATOM 0 HA LYS A 54 4.783 5.000 6.382 1.00 5.61 H new ATOM 0 HB2 LYS A 54 2.153 3.934 7.116 1.00 6.23 H new ATOM 0 HB3 LYS A 54 3.342 3.518 8.334 1.00 6.23 H new ATOM 0 HG2 LYS A 54 3.375 6.340 7.252 1.00 7.12 H new ATOM 0 HG3 LYS A 54 2.080 5.907 8.350 1.00 7.12 H new ATOM 0 HD2 LYS A 54 4.213 4.815 9.697 1.00 7.85 H new ATOM 0 HD3 LYS A 54 5.023 6.141 8.885 1.00 7.85 H new ATOM 0 HE2 LYS A 54 2.894 7.541 9.739 1.00 8.63 H new ATOM 0 HE3 LYS A 54 2.780 6.248 10.917 1.00 8.63 H new ATOM 0 HZ1 LYS A 54 4.173 8.055 11.730 1.00 9.56 H new ATOM 0 HZ2 LYS A 54 5.102 6.647 11.538 1.00 9.56 H new ATOM 0 HZ3 LYS A 54 5.212 7.899 10.396 1.00 9.56 H new ATOM 836 N GLU A 55 4.825 1.716 6.265 1.00 4.37 N ATOM 837 CA GLU A 55 5.692 0.543 6.545 1.00 4.14 C ATOM 838 C GLU A 55 6.862 0.533 5.567 1.00 3.84 C ATOM 839 O GLU A 55 6.870 1.242 4.576 1.00 3.83 O ATOM 840 CB GLU A 55 4.897 -0.747 6.341 1.00 4.19 C ATOM 841 CG GLU A 55 3.850 -0.907 7.441 1.00 4.76 C ATOM 842 CD GLU A 55 2.532 -0.267 6.996 1.00 5.39 C ATOM 843 OE1 GLU A 55 1.864 -0.854 6.159 1.00 5.43 O ATOM 844 OE2 GLU A 55 2.213 0.798 7.498 1.00 6.13 O ATOM 0 H GLU A 55 4.013 1.523 5.679 1.00 4.37 H new ATOM 0 HA GLU A 55 6.051 0.608 7.572 1.00 4.14 H new ATOM 0 HB2 GLU A 55 4.410 -0.731 5.366 1.00 4.19 H new ATOM 0 HB3 GLU A 55 5.572 -1.603 6.346 1.00 4.19 H new ATOM 0 HG2 GLU A 55 3.697 -1.964 7.660 1.00 4.76 H new ATOM 0 HG3 GLU A 55 4.200 -0.439 8.361 1.00 4.76 H new ATOM 851 N ASN A 56 7.826 -0.301 5.823 1.00 3.90 N ATOM 852 CA ASN A 56 8.989 -0.413 4.902 1.00 3.93 C ATOM 853 C ASN A 56 8.729 -1.547 3.907 1.00 3.74 C ATOM 854 O ASN A 56 9.372 -1.629 2.880 1.00 3.89 O ATOM 855 CB ASN A 56 10.251 -0.713 5.697 1.00 4.29 C ATOM 856 CG ASN A 56 11.246 0.440 5.541 1.00 4.70 C ATOM 857 OD1 ASN A 56 12.287 0.281 4.933 1.00 4.90 O ATOM 858 ND2 ASN A 56 10.970 1.604 6.067 1.00 5.15 N ATOM 0 H ASN A 56 7.860 -0.915 6.637 1.00 3.90 H new ATOM 0 HA ASN A 56 9.122 0.527 4.366 1.00 3.93 H new ATOM 0 HB2 ASN A 56 10.005 -0.853 6.749 1.00 4.29 H new ATOM 0 HB3 ASN A 56 10.700 -1.643 5.348 1.00 4.29 H new ATOM 0 HD21 ASN A 56 11.627 2.378 5.967 1.00 5.15 H new ATOM 0 HD22 ASN A 56 10.097 1.739 6.577 1.00 5.15 H new ATOM 865 N TRP A 57 7.787 -2.419 4.201 1.00 3.55 N ATOM 866 CA TRP A 57 7.486 -3.537 3.279 1.00 3.47 C ATOM 867 C TRP A 57 6.586 -3.045 2.150 1.00 3.28 C ATOM 868 O TRP A 57 6.749 -3.436 1.018 1.00 3.48 O ATOM 869 CB TRP A 57 6.832 -4.688 4.054 1.00 3.64 C ATOM 870 CG TRP A 57 5.404 -4.412 4.387 1.00 3.70 C ATOM 871 CD1 TRP A 57 4.972 -4.009 5.590 1.00 4.08 C ATOM 872 CD2 TRP A 57 4.217 -4.533 3.544 1.00 3.51 C ATOM 873 NE1 TRP A 57 3.599 -3.902 5.559 1.00 4.20 N ATOM 874 CE2 TRP A 57 3.086 -4.196 4.320 1.00 3.80 C ATOM 875 CE3 TRP A 57 4.012 -4.896 2.204 1.00 3.27 C ATOM 876 CZ2 TRP A 57 1.797 -4.220 3.791 1.00 3.76 C ATOM 877 CZ3 TRP A 57 2.718 -4.917 1.665 1.00 3.17 C ATOM 878 CH2 TRP A 57 1.611 -4.579 2.456 1.00 3.38 C ATOM 0 H TRP A 57 7.218 -2.393 5.047 1.00 3.55 H new ATOM 0 HA TRP A 57 8.410 -3.910 2.838 1.00 3.47 H new ATOM 0 HB2 TRP A 57 6.894 -5.602 3.463 1.00 3.64 H new ATOM 0 HB3 TRP A 57 7.389 -4.865 4.974 1.00 3.64 H new ATOM 0 HD1 TRP A 57 5.599 -3.802 6.445 1.00 4.08 H new ATOM 0 HE1 TRP A 57 3.030 -3.636 6.363 1.00 4.20 H new ATOM 0 HE3 TRP A 57 4.856 -5.161 1.584 1.00 3.27 H new ATOM 0 HZ2 TRP A 57 0.950 -3.963 4.409 1.00 3.76 H new ATOM 0 HZ3 TRP A 57 2.573 -5.196 0.632 1.00 3.17 H new ATOM 0 HH2 TRP A 57 0.617 -4.597 2.033 1.00 3.38 H new ATOM 889 N VAL A 58 5.649 -2.181 2.444 1.00 3.02 N ATOM 890 CA VAL A 58 4.757 -1.655 1.366 1.00 2.84 C ATOM 891 C VAL A 58 5.605 -0.847 0.375 1.00 2.99 C ATOM 892 O VAL A 58 5.432 -0.949 -0.824 1.00 3.21 O ATOM 893 CB VAL A 58 3.678 -0.754 1.987 1.00 2.78 C ATOM 894 CG1 VAL A 58 3.130 0.224 0.944 1.00 2.80 C ATOM 895 CG2 VAL A 58 2.533 -1.610 2.515 1.00 2.85 C ATOM 0 H VAL A 58 5.463 -1.818 3.379 1.00 3.02 H new ATOM 0 HA VAL A 58 4.272 -2.481 0.846 1.00 2.84 H new ATOM 0 HB VAL A 58 4.128 -0.191 2.804 1.00 2.78 H new ATOM 0 HG11 VAL A 58 2.367 0.854 1.401 1.00 2.80 H new ATOM 0 HG12 VAL A 58 3.941 0.849 0.570 1.00 2.80 H new ATOM 0 HG13 VAL A 58 2.691 -0.334 0.117 1.00 2.80 H new ATOM 0 HG21 VAL A 58 1.770 -0.967 2.954 1.00 2.85 H new ATOM 0 HG22 VAL A 58 2.098 -2.181 1.695 1.00 2.85 H new ATOM 0 HG23 VAL A 58 2.911 -2.295 3.274 1.00 2.85 H new ATOM 905 N GLN A 59 6.521 -0.052 0.873 1.00 3.12 N ATOM 906 CA GLN A 59 7.385 0.759 -0.029 1.00 3.61 C ATOM 907 C GLN A 59 8.464 -0.130 -0.667 1.00 3.90 C ATOM 908 O GLN A 59 8.920 0.138 -1.759 1.00 4.47 O ATOM 909 CB GLN A 59 8.027 1.893 0.767 1.00 3.82 C ATOM 910 CG GLN A 59 8.881 1.300 1.878 1.00 4.33 C ATOM 911 CD GLN A 59 9.552 2.416 2.681 1.00 4.72 C ATOM 912 OE1 GLN A 59 8.888 3.289 3.207 1.00 4.84 O ATOM 913 NE2 GLN A 59 10.853 2.426 2.803 1.00 5.29 N ATOM 0 H GLN A 59 6.705 0.068 1.869 1.00 3.12 H new ATOM 0 HA GLN A 59 6.777 1.185 -0.827 1.00 3.61 H new ATOM 0 HB2 GLN A 59 8.639 2.512 0.112 1.00 3.82 H new ATOM 0 HB3 GLN A 59 7.257 2.539 1.189 1.00 3.82 H new ATOM 0 HG2 GLN A 59 8.262 0.690 2.536 1.00 4.33 H new ATOM 0 HG3 GLN A 59 9.639 0.642 1.452 1.00 4.33 H new ATOM 0 HE21 GLN A 59 11.412 1.695 2.363 1.00 5.29 H new ATOM 0 HE22 GLN A 59 11.309 3.165 3.338 1.00 5.29 H new ATOM 922 N ARG A 60 8.855 -1.200 -0.008 1.00 3.65 N ATOM 923 CA ARG A 60 9.880 -2.111 -0.597 1.00 3.97 C ATOM 924 C ARG A 60 9.183 -3.031 -1.600 1.00 3.96 C ATOM 925 O ARG A 60 9.707 -3.318 -2.659 1.00 4.42 O ATOM 926 CB ARG A 60 10.530 -2.953 0.507 1.00 4.07 C ATOM 927 CG ARG A 60 11.741 -2.209 1.074 1.00 4.60 C ATOM 928 CD ARG A 60 12.164 -2.854 2.398 1.00 4.81 C ATOM 929 NE ARG A 60 13.654 -2.899 2.483 1.00 5.26 N ATOM 930 CZ ARG A 60 14.238 -3.830 3.189 1.00 5.84 C ATOM 931 NH1 ARG A 60 14.445 -5.013 2.669 1.00 6.35 N ATOM 932 NH2 ARG A 60 14.620 -3.577 4.415 1.00 6.25 N ATOM 0 H ARG A 60 8.506 -1.477 0.910 1.00 3.65 H new ATOM 0 HA ARG A 60 10.656 -1.527 -1.092 1.00 3.97 H new ATOM 0 HB2 ARG A 60 9.808 -3.151 1.300 1.00 4.07 H new ATOM 0 HB3 ARG A 60 10.838 -3.919 0.108 1.00 4.07 H new ATOM 0 HG2 ARG A 60 12.566 -2.240 0.362 1.00 4.60 H new ATOM 0 HG3 ARG A 60 11.495 -1.159 1.231 1.00 4.60 H new ATOM 0 HD2 ARG A 60 11.759 -2.286 3.236 1.00 4.81 H new ATOM 0 HD3 ARG A 60 11.756 -3.862 2.469 1.00 4.81 H new ATOM 0 HE ARG A 60 14.215 -2.204 1.991 1.00 5.26 H new ATOM 0 HH11 ARG A 60 14.150 -5.208 1.712 1.00 6.35 H new ATOM 0 HH12 ARG A 60 14.901 -5.740 3.221 1.00 6.35 H new ATOM 0 HH21 ARG A 60 14.462 -2.654 4.818 1.00 6.25 H new ATOM 0 HH22 ARG A 60 15.076 -4.303 4.967 1.00 6.25 H new ATOM 946 N VAL A 61 7.992 -3.476 -1.272 1.00 3.58 N ATOM 947 CA VAL A 61 7.227 -4.361 -2.195 1.00 3.55 C ATOM 948 C VAL A 61 6.870 -3.576 -3.464 1.00 3.25 C ATOM 949 O VAL A 61 6.952 -4.094 -4.561 1.00 3.52 O ATOM 950 CB VAL A 61 5.950 -4.836 -1.481 1.00 3.59 C ATOM 951 CG1 VAL A 61 4.943 -5.374 -2.496 1.00 3.56 C ATOM 952 CG2 VAL A 61 6.306 -5.942 -0.485 1.00 4.31 C ATOM 0 H VAL A 61 7.517 -3.259 -0.396 1.00 3.58 H new ATOM 0 HA VAL A 61 7.825 -5.228 -2.474 1.00 3.55 H new ATOM 0 HB VAL A 61 5.505 -3.992 -0.954 1.00 3.59 H new ATOM 0 HG11 VAL A 61 4.045 -5.706 -1.976 1.00 3.56 H new ATOM 0 HG12 VAL A 61 4.683 -4.586 -3.203 1.00 3.56 H new ATOM 0 HG13 VAL A 61 5.382 -6.214 -3.034 1.00 3.56 H new ATOM 0 HG21 VAL A 61 5.402 -6.280 0.022 1.00 4.31 H new ATOM 0 HG22 VAL A 61 6.758 -6.779 -1.017 1.00 4.31 H new ATOM 0 HG23 VAL A 61 7.012 -5.556 0.251 1.00 4.31 H new ATOM 962 N VAL A 62 6.489 -2.330 -3.320 1.00 2.99 N ATOM 963 CA VAL A 62 6.138 -1.502 -4.514 1.00 3.22 C ATOM 964 C VAL A 62 7.408 -1.249 -5.343 1.00 3.80 C ATOM 965 O VAL A 62 7.373 -1.273 -6.557 1.00 4.15 O ATOM 966 CB VAL A 62 5.532 -0.165 -4.056 1.00 3.53 C ATOM 967 CG1 VAL A 62 5.392 0.788 -5.249 1.00 4.40 C ATOM 968 CG2 VAL A 62 4.147 -0.414 -3.448 1.00 3.34 C ATOM 0 H VAL A 62 6.406 -1.850 -2.424 1.00 2.99 H new ATOM 0 HA VAL A 62 5.406 -2.029 -5.126 1.00 3.22 H new ATOM 0 HB VAL A 62 6.190 0.284 -3.312 1.00 3.53 H new ATOM 0 HG11 VAL A 62 4.962 1.731 -4.913 1.00 4.40 H new ATOM 0 HG12 VAL A 62 6.374 0.972 -5.685 1.00 4.40 H new ATOM 0 HG13 VAL A 62 4.741 0.339 -5.999 1.00 4.40 H new ATOM 0 HG21 VAL A 62 3.717 0.533 -3.123 1.00 3.34 H new ATOM 0 HG22 VAL A 62 3.498 -0.870 -4.196 1.00 3.34 H new ATOM 0 HG23 VAL A 62 4.240 -1.083 -2.592 1.00 3.34 H new ATOM 978 N GLU A 63 8.528 -1.012 -4.693 1.00 4.04 N ATOM 979 CA GLU A 63 9.795 -0.761 -5.437 1.00 4.68 C ATOM 980 C GLU A 63 10.238 -2.038 -6.162 1.00 4.70 C ATOM 981 O GLU A 63 10.623 -1.995 -7.314 1.00 5.23 O ATOM 982 CB GLU A 63 10.892 -0.313 -4.462 1.00 5.11 C ATOM 983 CG GLU A 63 11.121 1.196 -4.601 1.00 5.73 C ATOM 984 CD GLU A 63 10.116 1.955 -3.728 1.00 6.00 C ATOM 985 OE1 GLU A 63 8.971 2.067 -4.137 1.00 6.04 O ATOM 986 OE2 GLU A 63 10.508 2.411 -2.666 1.00 6.46 O ATOM 0 H GLU A 63 8.612 -0.983 -3.677 1.00 4.04 H new ATOM 0 HA GLU A 63 9.624 0.026 -6.172 1.00 4.68 H new ATOM 0 HB2 GLU A 63 10.603 -0.554 -3.439 1.00 5.11 H new ATOM 0 HB3 GLU A 63 11.817 -0.852 -4.668 1.00 5.11 H new ATOM 0 HG2 GLU A 63 12.139 1.448 -4.303 1.00 5.73 H new ATOM 0 HG3 GLU A 63 11.011 1.496 -5.643 1.00 5.73 H new ATOM 993 N LYS A 64 10.183 -3.173 -5.502 1.00 4.35 N ATOM 994 CA LYS A 64 10.594 -4.449 -6.155 1.00 4.71 C ATOM 995 C LYS A 64 9.607 -4.804 -7.280 1.00 4.54 C ATOM 996 O LYS A 64 9.979 -5.394 -8.277 1.00 5.00 O ATOM 997 CB LYS A 64 10.609 -5.574 -5.115 1.00 4.74 C ATOM 998 CG LYS A 64 11.704 -6.584 -5.467 1.00 5.62 C ATOM 999 CD LYS A 64 11.578 -7.813 -4.562 1.00 6.24 C ATOM 1000 CE LYS A 64 12.425 -7.614 -3.301 1.00 7.07 C ATOM 1001 NZ LYS A 64 11.540 -7.255 -2.154 1.00 7.79 N ATOM 0 H LYS A 64 9.869 -3.266 -4.536 1.00 4.35 H new ATOM 0 HA LYS A 64 11.591 -4.329 -6.578 1.00 4.71 H new ATOM 0 HB2 LYS A 64 10.786 -5.162 -4.121 1.00 4.74 H new ATOM 0 HB3 LYS A 64 9.639 -6.070 -5.086 1.00 4.74 H new ATOM 0 HG2 LYS A 64 11.618 -6.879 -6.513 1.00 5.62 H new ATOM 0 HG3 LYS A 64 12.687 -6.128 -5.344 1.00 5.62 H new ATOM 0 HD2 LYS A 64 10.534 -7.971 -4.290 1.00 6.24 H new ATOM 0 HD3 LYS A 64 11.907 -8.705 -5.096 1.00 6.24 H new ATOM 0 HE2 LYS A 64 12.978 -8.526 -3.075 1.00 7.07 H new ATOM 0 HE3 LYS A 64 13.161 -6.827 -3.466 1.00 7.07 H new ATOM 0 HZ1 LYS A 64 12.117 -6.876 -1.376 1.00 7.79 H new ATOM 0 HZ2 LYS A 64 10.853 -6.536 -2.458 1.00 7.79 H new ATOM 0 HZ3 LYS A 64 11.033 -8.103 -1.828 1.00 7.79 H new ATOM 1015 N PHE A 65 8.354 -4.447 -7.117 1.00 4.02 N ATOM 1016 CA PHE A 65 7.326 -4.754 -8.154 1.00 3.99 C ATOM 1017 C PHE A 65 7.479 -3.797 -9.344 1.00 4.72 C ATOM 1018 O PHE A 65 7.395 -4.203 -10.488 1.00 5.31 O ATOM 1019 CB PHE A 65 5.942 -4.570 -7.528 1.00 3.16 C ATOM 1020 CG PHE A 65 4.916 -5.399 -8.266 1.00 3.02 C ATOM 1021 CD1 PHE A 65 4.965 -6.798 -8.210 1.00 3.45 C ATOM 1022 CD2 PHE A 65 3.911 -4.764 -9.002 1.00 2.97 C ATOM 1023 CE1 PHE A 65 4.007 -7.559 -8.893 1.00 3.48 C ATOM 1024 CE2 PHE A 65 2.954 -5.523 -9.685 1.00 3.10 C ATOM 1025 CZ PHE A 65 3.002 -6.920 -9.631 1.00 3.19 C ATOM 0 H PHE A 65 8.000 -3.951 -6.299 1.00 4.02 H new ATOM 0 HA PHE A 65 7.451 -5.777 -8.508 1.00 3.99 H new ATOM 0 HB2 PHE A 65 5.969 -4.863 -6.478 1.00 3.16 H new ATOM 0 HB3 PHE A 65 5.659 -3.518 -7.558 1.00 3.16 H new ATOM 0 HD1 PHE A 65 5.740 -7.289 -7.641 1.00 3.45 H new ATOM 0 HD2 PHE A 65 3.873 -3.685 -9.043 1.00 2.97 H new ATOM 0 HE1 PHE A 65 4.043 -8.638 -8.851 1.00 3.48 H new ATOM 0 HE2 PHE A 65 2.179 -5.031 -10.253 1.00 3.10 H new ATOM 0 HZ PHE A 65 2.264 -7.506 -10.158 1.00 3.19 H new ATOM 1035 N LEU A 66 7.692 -2.530 -9.079 1.00 4.92 N ATOM 1036 CA LEU A 66 7.837 -1.532 -10.187 1.00 5.86 C ATOM 1037 C LEU A 66 9.216 -1.661 -10.854 1.00 6.61 C ATOM 1038 O LEU A 66 9.321 -1.639 -12.067 1.00 7.33 O ATOM 1039 CB LEU A 66 7.677 -0.112 -9.622 1.00 6.18 C ATOM 1040 CG LEU A 66 6.711 0.704 -10.496 1.00 7.14 C ATOM 1041 CD1 LEU A 66 7.259 0.808 -11.923 1.00 7.61 C ATOM 1042 CD2 LEU A 66 5.336 0.025 -10.523 1.00 7.67 C ATOM 0 H LEU A 66 7.772 -2.142 -8.139 1.00 4.92 H new ATOM 0 HA LEU A 66 7.066 -1.725 -10.933 1.00 5.86 H new ATOM 0 HB2 LEU A 66 7.301 -0.160 -8.600 1.00 6.18 H new ATOM 0 HB3 LEU A 66 8.648 0.382 -9.582 1.00 6.18 H new ATOM 0 HG LEU A 66 6.612 1.705 -10.076 1.00 7.14 H new ATOM 0 HD11 LEU A 66 6.569 1.388 -12.536 1.00 7.61 H new ATOM 0 HD12 LEU A 66 8.231 1.302 -11.905 1.00 7.61 H new ATOM 0 HD13 LEU A 66 7.368 -0.191 -12.345 1.00 7.61 H new ATOM 0 HD21 LEU A 66 4.655 0.607 -11.144 1.00 7.67 H new ATOM 0 HD22 LEU A 66 5.434 -0.979 -10.935 1.00 7.67 H new ATOM 0 HD23 LEU A 66 4.940 -0.036 -9.509 1.00 7.67 H new