USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 254 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 7 THR OG1 : rot 180:sc= 0.144 USER MOD Set 1.2: A 11 GLN : amide:sc= -1.52 K(o=-1.4,f=-1.9) USER MOD Set 2.1: A 4 THR OG1 : rot -150:sc= 0.447 USER MOD Set 2.2: A 47 LYS NZ :NH3+ 156:sc= 1.71 (180deg=1.07) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 176:sc= -0.229 USER MOD Single : A 12 ASN : amide:sc= -0.511 K(o=-0.51,f=-3.2!) USER MOD Single : A 19 SER OG : rot -37:sc= 0.131 USER MOD Single : A 20 ASN : amide:sc= 1.13 K(o=1.1,f=-0.014) USER MOD Single : A 24 GLN : amide:sc= -0.0131 K(o=-0.013,f=-0.54) USER MOD Single : A 26 ASN : amide:sc= -0.803 K(o=-0.8,f=-6.8!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.0783 X(o=-0.078,f=-0.51) USER MOD Single : A 38 GLN : amide:sc= -0.132 K(o=-0.13,f=-0.96) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0355 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 3 -8.172 8.107 -3.712 1.00 0.91 N ATOM 34 CA TYR A 3 -7.004 7.229 -3.741 1.00 0.71 C ATOM 35 C TYR A 3 -7.093 6.273 -4.942 1.00 0.70 C ATOM 36 O TYR A 3 -8.116 6.236 -5.621 1.00 0.81 O ATOM 37 CB TYR A 3 -6.912 6.458 -2.418 1.00 0.81 C ATOM 38 CG TYR A 3 -6.260 7.213 -1.279 1.00 0.65 C ATOM 39 CD1 TYR A 3 -4.901 7.558 -1.375 1.00 1.06 C ATOM 40 CD2 TYR A 3 -6.961 7.440 -0.079 1.00 0.79 C ATOM 41 CE1 TYR A 3 -4.257 8.189 -0.300 1.00 1.35 C ATOM 42 CE2 TYR A 3 -6.303 8.035 1.011 1.00 1.05 C ATOM 43 CZ TYR A 3 -4.959 8.419 0.894 1.00 1.27 C ATOM 44 OH TYR A 3 -4.341 9.021 1.949 1.00 1.76 O ATOM 0 HA TYR A 3 -6.098 7.824 -3.856 1.00 0.71 H new ATOM 0 HB2 TYR A 3 -7.918 6.169 -2.113 1.00 0.81 H new ATOM 0 HB3 TYR A 3 -6.354 5.538 -2.590 1.00 0.81 H new ATOM 0 HD1 TYR A 3 -4.351 7.337 -2.278 1.00 1.06 H new ATOM 0 HD2 TYR A 3 -8.000 7.158 0.003 1.00 0.79 H new ATOM 0 HE1 TYR A 3 -3.226 8.496 -0.391 1.00 1.35 H new ATOM 0 HE2 TYR A 3 -6.832 8.197 1.939 1.00 1.05 H new ATOM 0 HH TYR A 3 -4.972 9.104 2.694 1.00 1.76 H new ATOM 54 N THR A 4 -6.022 5.509 -5.207 1.00 0.67 N ATOM 55 CA THR A 4 -5.919 4.567 -6.325 1.00 0.69 C ATOM 56 C THR A 4 -5.151 3.317 -5.878 1.00 0.61 C ATOM 57 O THR A 4 -4.544 3.345 -4.804 1.00 0.57 O ATOM 58 CB THR A 4 -5.185 5.235 -7.500 1.00 0.82 C ATOM 59 OG1 THR A 4 -3.855 5.557 -7.121 1.00 0.97 O ATOM 60 CG2 THR A 4 -5.896 6.509 -7.970 1.00 0.88 C ATOM 0 H THR A 4 -5.181 5.533 -4.631 1.00 0.67 H new ATOM 0 HA THR A 4 -6.920 4.278 -6.645 1.00 0.69 H new ATOM 0 HB THR A 4 -5.180 4.524 -8.326 1.00 0.82 H new ATOM 0 HG1 THR A 4 -3.556 6.348 -7.616 1.00 0.97 H new ATOM 0 HG21 THR A 4 -5.344 6.948 -8.801 1.00 0.88 H new ATOM 0 HG22 THR A 4 -6.907 6.263 -8.296 1.00 0.88 H new ATOM 0 HG23 THR A 4 -5.944 7.223 -7.148 1.00 0.88 H new ATOM 68 N ASP A 5 -5.148 2.251 -6.691 1.00 0.61 N ATOM 69 CA ASP A 5 -4.494 0.990 -6.342 1.00 0.58 C ATOM 70 C ASP A 5 -2.980 1.144 -6.391 1.00 0.53 C ATOM 71 O ASP A 5 -2.478 2.170 -6.858 1.00 0.47 O ATOM 72 CB ASP A 5 -4.911 -0.117 -7.311 1.00 0.65 C ATOM 73 CG ASP A 5 -6.336 -0.572 -7.053 1.00 0.77 C ATOM 74 OD1 ASP A 5 -7.227 0.085 -7.636 1.00 1.49 O ATOM 75 OD2 ASP A 5 -6.506 -1.537 -6.280 1.00 1.79 O ATOM 0 H ASP A 5 -5.599 2.242 -7.606 1.00 0.61 H new ATOM 0 HA ASP A 5 -4.801 0.722 -5.331 1.00 0.58 H new ATOM 0 HB2 ASP A 5 -4.822 0.243 -8.336 1.00 0.65 H new ATOM 0 HB3 ASP A 5 -4.233 -0.965 -7.211 1.00 0.65 H new ATOM 80 N CYS A 6 -2.224 0.142 -5.923 1.00 0.61 N ATOM 81 CA CYS A 6 -0.777 0.291 -5.869 1.00 0.45 C ATOM 82 C CYS A 6 -0.197 -0.100 -7.224 1.00 0.42 C ATOM 83 O CYS A 6 -0.800 -0.868 -7.971 1.00 0.65 O ATOM 84 CB CYS A 6 -0.126 -0.500 -4.725 1.00 0.59 C ATOM 85 SG CYS A 6 -0.327 0.094 -3.023 1.00 1.23 S ATOM 0 H CYS A 6 -2.583 -0.752 -5.587 1.00 0.61 H new ATOM 0 HA CYS A 6 -0.550 1.335 -5.653 1.00 0.45 H new ATOM 0 HB2 CYS A 6 -0.513 -1.518 -4.767 1.00 0.59 H new ATOM 0 HB3 CYS A 6 0.943 -0.557 -4.930 1.00 0.59 H new ATOM 90 N THR A 7 0.970 0.456 -7.545 1.00 0.48 N ATOM 91 CA THR A 7 1.632 0.286 -8.823 1.00 0.79 C ATOM 92 C THR A 7 2.798 -0.704 -8.728 1.00 0.59 C ATOM 93 O THR A 7 3.044 -1.438 -9.682 1.00 0.67 O ATOM 94 CB THR A 7 2.069 1.678 -9.290 1.00 1.28 C ATOM 95 OG1 THR A 7 2.520 2.440 -8.171 1.00 1.49 O ATOM 96 CG2 THR A 7 0.858 2.365 -9.941 1.00 1.30 C ATOM 0 H THR A 7 1.490 1.052 -6.901 1.00 0.48 H new ATOM 0 HA THR A 7 0.955 -0.151 -9.557 1.00 0.79 H new ATOM 0 HB THR A 7 2.886 1.600 -10.008 1.00 1.28 H new ATOM 0 HG1 THR A 7 2.801 3.329 -8.472 1.00 1.49 H new ATOM 0 HG21 THR A 7 1.144 3.360 -10.282 1.00 1.30 H new ATOM 0 HG22 THR A 7 0.518 1.774 -10.791 1.00 1.30 H new ATOM 0 HG23 THR A 7 0.052 2.450 -9.212 1.00 1.30 H new ATOM 104 N GLU A 8 3.504 -0.735 -7.594 1.00 0.64 N ATOM 105 CA GLU A 8 4.620 -1.637 -7.341 1.00 0.48 C ATOM 106 C GLU A 8 4.465 -2.267 -5.956 1.00 0.37 C ATOM 107 O GLU A 8 3.709 -1.762 -5.124 1.00 0.38 O ATOM 108 CB GLU A 8 5.944 -0.869 -7.444 1.00 0.55 C ATOM 109 CG GLU A 8 6.006 0.297 -6.454 1.00 1.03 C ATOM 110 CD GLU A 8 7.394 0.916 -6.387 1.00 1.73 C ATOM 111 OE1 GLU A 8 7.910 1.258 -7.473 1.00 2.09 O ATOM 112 OE2 GLU A 8 7.917 1.014 -5.255 1.00 3.05 O ATOM 0 H GLU A 8 3.306 -0.115 -6.809 1.00 0.64 H new ATOM 0 HA GLU A 8 4.625 -2.431 -8.087 1.00 0.48 H new ATOM 0 HB2 GLU A 8 6.774 -1.550 -7.256 1.00 0.55 H new ATOM 0 HB3 GLU A 8 6.066 -0.491 -8.459 1.00 0.55 H new ATOM 0 HG2 GLU A 8 5.283 1.059 -6.746 1.00 1.03 H new ATOM 0 HG3 GLU A 8 5.717 -0.053 -5.463 1.00 1.03 H new ATOM 119 N SER A 9 5.185 -3.364 -5.710 1.00 0.38 N ATOM 120 CA SER A 9 5.163 -4.049 -4.432 1.00 0.32 C ATOM 121 C SER A 9 6.086 -3.365 -3.435 1.00 0.27 C ATOM 122 O SER A 9 7.218 -3.026 -3.768 1.00 0.50 O ATOM 123 CB SER A 9 5.587 -5.510 -4.605 1.00 0.44 C ATOM 124 OG SER A 9 4.465 -6.262 -5.012 1.00 0.58 O ATOM 0 H SER A 9 5.799 -3.797 -6.399 1.00 0.38 H new ATOM 0 HA SER A 9 4.144 -4.012 -4.048 1.00 0.32 H new ATOM 0 HB2 SER A 9 6.383 -5.587 -5.346 1.00 0.44 H new ATOM 0 HB3 SER A 9 5.985 -5.901 -3.669 1.00 0.44 H new ATOM 0 HG SER A 9 4.738 -7.186 -5.190 1.00 0.58 H new ATOM 130 N GLY A 10 5.616 -3.238 -2.193 1.00 0.28 N ATOM 131 CA GLY A 10 6.391 -2.681 -1.099 1.00 0.29 C ATOM 132 C GLY A 10 6.107 -1.193 -0.933 1.00 0.26 C ATOM 133 O GLY A 10 6.954 -0.464 -0.415 1.00 0.40 O ATOM 0 H GLY A 10 4.675 -3.524 -1.922 1.00 0.28 H new ATOM 0 HA2 GLY A 10 6.152 -3.206 -0.174 1.00 0.29 H new ATOM 0 HA3 GLY A 10 7.454 -2.834 -1.286 1.00 0.29 H new ATOM 137 N GLN A 11 4.912 -0.751 -1.351 1.00 0.41 N ATOM 138 CA GLN A 11 4.557 0.658 -1.412 1.00 0.35 C ATOM 139 C GLN A 11 3.293 0.930 -0.605 1.00 0.34 C ATOM 140 O GLN A 11 2.451 0.048 -0.479 1.00 0.73 O ATOM 141 CB GLN A 11 4.332 1.058 -2.880 1.00 0.44 C ATOM 142 CG GLN A 11 5.019 2.367 -3.286 1.00 0.76 C ATOM 143 CD GLN A 11 4.772 2.743 -4.747 1.00 0.94 C ATOM 144 OE1 GLN A 11 5.658 3.259 -5.414 1.00 2.48 O ATOM 145 NE2 GLN A 11 3.556 2.542 -5.261 1.00 1.03 N ATOM 0 H GLN A 11 4.164 -1.374 -1.657 1.00 0.41 H new ATOM 0 HA GLN A 11 5.370 1.247 -0.987 1.00 0.35 H new ATOM 0 HB2 GLN A 11 4.694 0.256 -3.523 1.00 0.44 H new ATOM 0 HB3 GLN A 11 3.261 1.152 -3.059 1.00 0.44 H new ATOM 0 HG2 GLN A 11 4.662 3.172 -2.644 1.00 0.76 H new ATOM 0 HG3 GLN A 11 6.092 2.276 -3.116 1.00 0.76 H new ATOM 0 HE21 GLN A 11 2.827 2.111 -4.693 1.00 1.03 H new ATOM 0 HE22 GLN A 11 3.356 2.820 -6.222 1.00 1.03 H new ATOM 154 N ASN A 12 3.147 2.145 -0.077 1.00 0.33 N ATOM 155 CA ASN A 12 1.995 2.546 0.732 1.00 0.35 C ATOM 156 C ASN A 12 1.319 3.786 0.149 1.00 0.28 C ATOM 157 O ASN A 12 1.738 4.283 -0.894 1.00 0.27 O ATOM 158 CB ASN A 12 2.411 2.699 2.201 1.00 0.48 C ATOM 159 CG ASN A 12 3.274 3.920 2.495 1.00 0.51 C ATOM 160 OD1 ASN A 12 2.887 5.056 2.243 1.00 1.10 O ATOM 161 ND2 ASN A 12 4.454 3.685 3.056 1.00 0.87 N ATOM 0 H ASN A 12 3.834 2.889 -0.200 1.00 0.33 H new ATOM 0 HA ASN A 12 1.238 1.762 0.704 1.00 0.35 H new ATOM 0 HB2 ASN A 12 1.512 2.750 2.815 1.00 0.48 H new ATOM 0 HB3 ASN A 12 2.955 1.805 2.505 1.00 0.48 H new ATOM 0 HD21 ASN A 12 5.071 4.463 3.291 1.00 0.87 H new ATOM 0 HD22 ASN A 12 4.744 2.727 3.252 1.00 0.87 H new ATOM 168 N LEU A 13 0.253 4.258 0.801 1.00 0.37 N ATOM 169 CA LEU A 13 -0.631 5.308 0.305 1.00 0.55 C ATOM 170 C LEU A 13 -1.283 4.885 -1.010 1.00 0.58 C ATOM 171 O LEU A 13 -1.319 5.638 -1.984 1.00 0.78 O ATOM 172 CB LEU A 13 0.076 6.674 0.222 1.00 0.77 C ATOM 173 CG LEU A 13 0.234 7.361 1.586 1.00 0.55 C ATOM 174 CD1 LEU A 13 0.990 8.673 1.359 1.00 2.07 C ATOM 175 CD2 LEU A 13 -1.127 7.682 2.218 1.00 2.16 C ATOM 0 H LEU A 13 -0.024 3.907 1.717 1.00 0.37 H new ATOM 0 HA LEU A 13 -1.434 5.446 1.029 1.00 0.55 H new ATOM 0 HB2 LEU A 13 1.061 6.539 -0.225 1.00 0.77 H new ATOM 0 HB3 LEU A 13 -0.489 7.328 -0.443 1.00 0.77 H new ATOM 0 HG LEU A 13 0.770 6.693 2.261 1.00 0.55 H new ATOM 0 HD11 LEU A 13 1.120 9.188 2.311 1.00 2.07 H new ATOM 0 HD12 LEU A 13 1.967 8.460 0.926 1.00 2.07 H new ATOM 0 HD13 LEU A 13 0.422 9.307 0.678 1.00 2.07 H new ATOM 0 HD21 LEU A 13 -0.975 8.167 3.182 1.00 2.16 H new ATOM 0 HD22 LEU A 13 -1.686 8.348 1.560 1.00 2.16 H new ATOM 0 HD23 LEU A 13 -1.688 6.759 2.361 1.00 2.16 H new ATOM 187 N CYS A 14 -1.853 3.680 -1.019 1.00 0.51 N ATOM 188 CA CYS A 14 -2.621 3.175 -2.141 1.00 0.55 C ATOM 189 C CYS A 14 -3.566 2.069 -1.674 1.00 0.51 C ATOM 190 O CYS A 14 -3.297 1.404 -0.672 1.00 0.55 O ATOM 191 CB CYS A 14 -1.700 2.816 -3.316 1.00 0.56 C ATOM 192 SG CYS A 14 -0.045 2.131 -2.997 1.00 0.90 S ATOM 0 H CYS A 14 -1.790 3.027 -0.238 1.00 0.51 H new ATOM 0 HA CYS A 14 -3.272 3.952 -2.541 1.00 0.55 H new ATOM 0 HB2 CYS A 14 -2.234 2.098 -3.939 1.00 0.56 H new ATOM 0 HB3 CYS A 14 -1.568 3.719 -3.912 1.00 0.56 H new ATOM 197 N LEU A 15 -4.729 1.981 -2.329 1.00 0.41 N ATOM 198 CA LEU A 15 -5.835 1.083 -1.999 1.00 0.36 C ATOM 199 C LEU A 15 -5.358 -0.347 -2.188 1.00 0.50 C ATOM 200 O LEU A 15 -4.725 -0.627 -3.205 1.00 0.64 O ATOM 201 CB LEU A 15 -7.048 1.423 -2.887 1.00 0.33 C ATOM 202 CG LEU A 15 -7.493 2.891 -2.750 1.00 0.34 C ATOM 203 CD1 LEU A 15 -8.814 3.154 -3.480 1.00 0.34 C ATOM 204 CD2 LEU A 15 -7.652 3.272 -1.274 1.00 0.32 C ATOM 0 H LEU A 15 -4.932 2.563 -3.142 1.00 0.41 H new ATOM 0 HA LEU A 15 -6.152 1.202 -0.963 1.00 0.36 H new ATOM 0 HB2 LEU A 15 -6.799 1.219 -3.928 1.00 0.33 H new ATOM 0 HB3 LEU A 15 -7.880 0.770 -2.624 1.00 0.33 H new ATOM 0 HG LEU A 15 -6.715 3.503 -3.207 1.00 0.34 H new ATOM 0 HD11 LEU A 15 -9.094 4.201 -3.360 1.00 0.34 H new ATOM 0 HD12 LEU A 15 -8.695 2.930 -4.540 1.00 0.34 H new ATOM 0 HD13 LEU A 15 -9.594 2.519 -3.060 1.00 0.34 H new ATOM 0 HD21 LEU A 15 -7.967 4.313 -1.199 1.00 0.32 H new ATOM 0 HD22 LEU A 15 -8.403 2.631 -0.812 1.00 0.32 H new ATOM 0 HD23 LEU A 15 -6.699 3.143 -0.760 1.00 0.32 H new ATOM 216 N CYS A 16 -5.565 -1.213 -1.184 1.00 0.62 N ATOM 217 CA CYS A 16 -4.903 -2.512 -1.229 1.00 0.66 C ATOM 218 C CYS A 16 -5.968 -3.545 -0.948 1.00 0.75 C ATOM 219 O CYS A 16 -6.389 -4.284 -1.836 1.00 0.94 O ATOM 220 CB CYS A 16 -3.746 -2.550 -0.227 1.00 0.54 C ATOM 221 SG CYS A 16 -2.706 -4.028 -0.327 1.00 0.58 S ATOM 0 H CYS A 16 -6.157 -1.045 -0.371 1.00 0.62 H new ATOM 0 HA CYS A 16 -4.453 -2.715 -2.201 1.00 0.66 H new ATOM 0 HB2 CYS A 16 -3.120 -1.671 -0.382 1.00 0.54 H new ATOM 0 HB3 CYS A 16 -4.154 -2.477 0.781 1.00 0.54 H new ATOM 226 N GLU A 17 -6.511 -3.465 0.261 1.00 0.70 N ATOM 227 CA GLU A 17 -7.645 -4.266 0.655 1.00 0.84 C ATOM 228 C GLU A 17 -8.884 -3.401 0.427 1.00 0.76 C ATOM 229 O GLU A 17 -9.288 -2.619 1.291 1.00 0.78 O ATOM 230 CB GLU A 17 -7.473 -4.772 2.098 1.00 0.94 C ATOM 231 CG GLU A 17 -6.689 -6.101 2.185 1.00 1.14 C ATOM 232 CD GLU A 17 -5.176 -5.979 2.027 1.00 1.96 C ATOM 233 OE1 GLU A 17 -4.744 -5.520 0.958 1.00 3.30 O ATOM 234 OE2 GLU A 17 -4.436 -6.371 2.954 1.00 2.97 O ATOM 0 H GLU A 17 -6.171 -2.839 0.991 1.00 0.70 H new ATOM 0 HA GLU A 17 -7.745 -5.176 0.063 1.00 0.84 H new ATOM 0 HB2 GLU A 17 -6.955 -4.013 2.684 1.00 0.94 H new ATOM 0 HB3 GLU A 17 -8.456 -4.907 2.549 1.00 0.94 H new ATOM 0 HG2 GLU A 17 -6.901 -6.566 3.148 1.00 1.14 H new ATOM 0 HG3 GLU A 17 -7.065 -6.776 1.416 1.00 1.14 H new ATOM 241 N GLY A 18 -9.483 -3.525 -0.758 1.00 0.70 N ATOM 242 CA GLY A 18 -10.692 -2.798 -1.108 1.00 0.66 C ATOM 243 C GLY A 18 -10.418 -1.298 -1.134 1.00 0.52 C ATOM 244 O GLY A 18 -9.415 -0.863 -1.687 1.00 0.46 O ATOM 0 H GLY A 18 -9.139 -4.135 -1.500 1.00 0.70 H new ATOM 0 HA2 GLY A 18 -11.052 -3.126 -2.083 1.00 0.66 H new ATOM 0 HA3 GLY A 18 -11.479 -3.019 -0.387 1.00 0.66 H new ATOM 248 N SER A 19 -11.299 -0.507 -0.515 1.00 0.55 N ATOM 249 CA SER A 19 -11.157 0.943 -0.457 1.00 0.48 C ATOM 250 C SER A 19 -10.250 1.366 0.706 1.00 0.48 C ATOM 251 O SER A 19 -10.024 2.557 0.907 1.00 0.53 O ATOM 252 CB SER A 19 -12.560 1.568 -0.351 1.00 0.56 C ATOM 253 OG SER A 19 -12.565 2.964 -0.580 1.00 0.77 O ATOM 0 H SER A 19 -12.131 -0.859 -0.041 1.00 0.55 H new ATOM 0 HA SER A 19 -10.675 1.304 -1.366 1.00 0.48 H new ATOM 0 HB2 SER A 19 -13.221 1.086 -1.071 1.00 0.56 H new ATOM 0 HB3 SER A 19 -12.967 1.367 0.640 1.00 0.56 H new ATOM 0 HG SER A 19 -11.758 3.362 -0.192 1.00 0.77 H new ATOM 259 N ASN A 20 -9.721 0.417 1.488 1.00 0.56 N ATOM 260 CA ASN A 20 -8.836 0.763 2.586 1.00 0.57 C ATOM 261 C ASN A 20 -7.445 1.005 2.007 1.00 0.36 C ATOM 262 O ASN A 20 -6.849 0.117 1.390 1.00 0.34 O ATOM 263 CB ASN A 20 -8.811 -0.327 3.660 1.00 0.77 C ATOM 264 CG ASN A 20 -10.210 -0.755 4.096 1.00 1.00 C ATOM 265 OD1 ASN A 20 -10.825 -0.123 4.948 1.00 1.86 O ATOM 266 ND2 ASN A 20 -10.730 -1.830 3.511 1.00 1.26 N ATOM 0 H ASN A 20 -9.893 -0.582 1.376 1.00 0.56 H new ATOM 0 HA ASN A 20 -9.198 1.665 3.080 1.00 0.57 H new ATOM 0 HB2 ASN A 20 -8.272 -1.195 3.279 1.00 0.77 H new ATOM 0 HB3 ASN A 20 -8.259 0.036 4.527 1.00 0.77 H new ATOM 0 HD21 ASN A 20 -11.664 -2.149 3.768 1.00 1.26 H new ATOM 0 HD22 ASN A 20 -10.195 -2.336 2.805 1.00 1.26 H new ATOM 273 N VAL A 21 -6.941 2.225 2.192 1.00 0.41 N ATOM 274 CA VAL A 21 -5.598 2.587 1.782 1.00 0.39 C ATOM 275 C VAL A 21 -4.598 1.898 2.713 1.00 0.35 C ATOM 276 O VAL A 21 -4.788 1.890 3.930 1.00 0.41 O ATOM 277 CB VAL A 21 -5.450 4.123 1.715 1.00 0.64 C ATOM 278 CG1 VAL A 21 -5.317 4.802 3.083 1.00 1.10 C ATOM 279 CG2 VAL A 21 -4.248 4.502 0.848 1.00 1.73 C ATOM 0 H VAL A 21 -7.459 2.986 2.632 1.00 0.41 H new ATOM 0 HA VAL A 21 -5.387 2.236 0.772 1.00 0.39 H new ATOM 0 HB VAL A 21 -6.378 4.486 1.274 1.00 0.64 H new ATOM 0 HG11 VAL A 21 -5.218 5.879 2.947 1.00 1.10 H new ATOM 0 HG12 VAL A 21 -6.204 4.592 3.681 1.00 1.10 H new ATOM 0 HG13 VAL A 21 -4.435 4.418 3.595 1.00 1.10 H new ATOM 0 HG21 VAL A 21 -4.155 5.587 0.809 1.00 1.73 H new ATOM 0 HG22 VAL A 21 -3.341 4.075 1.277 1.00 1.73 H new ATOM 0 HG23 VAL A 21 -4.390 4.114 -0.161 1.00 1.73 H new ATOM 289 N CYS A 22 -3.516 1.344 2.162 1.00 0.32 N ATOM 290 CA CYS A 22 -2.420 0.856 2.984 1.00 0.27 C ATOM 291 C CYS A 22 -1.655 2.064 3.524 1.00 0.37 C ATOM 292 O CYS A 22 -0.850 2.661 2.814 1.00 0.51 O ATOM 293 CB CYS A 22 -1.520 -0.093 2.190 1.00 0.26 C ATOM 294 SG CYS A 22 -0.455 -1.126 3.225 1.00 0.28 S ATOM 0 H CYS A 22 -3.381 1.225 1.158 1.00 0.32 H new ATOM 0 HA CYS A 22 -2.805 0.276 3.823 1.00 0.27 H new ATOM 0 HB2 CYS A 22 -2.144 -0.737 1.570 1.00 0.26 H new ATOM 0 HB3 CYS A 22 -0.897 0.493 1.514 1.00 0.26 H new ATOM 299 N GLY A 23 -1.986 2.483 4.748 1.00 0.47 N ATOM 300 CA GLY A 23 -1.398 3.646 5.399 1.00 0.68 C ATOM 301 C GLY A 23 0.090 3.464 5.719 1.00 0.55 C ATOM 302 O GLY A 23 0.637 2.366 5.626 1.00 0.47 O ATOM 0 H GLY A 23 -2.685 2.011 5.322 1.00 0.47 H new ATOM 0 HA2 GLY A 23 -1.522 4.517 4.756 1.00 0.68 H new ATOM 0 HA3 GLY A 23 -1.940 3.852 6.322 1.00 0.68 H new ATOM 306 N GLN A 24 0.751 4.561 6.103 1.00 0.61 N ATOM 307 CA GLN A 24 2.145 4.567 6.522 1.00 0.52 C ATOM 308 C GLN A 24 2.386 3.623 7.710 1.00 0.37 C ATOM 309 O GLN A 24 1.469 3.335 8.474 1.00 0.46 O ATOM 310 CB GLN A 24 2.583 6.013 6.828 1.00 0.69 C ATOM 311 CG GLN A 24 3.673 6.484 5.854 1.00 2.07 C ATOM 312 CD GLN A 24 3.810 8.007 5.828 1.00 2.62 C ATOM 313 OE1 GLN A 24 2.817 8.727 5.800 1.00 3.03 O ATOM 314 NE2 GLN A 24 5.036 8.522 5.816 1.00 3.76 N ATOM 0 H GLN A 24 0.318 5.484 6.130 1.00 0.61 H new ATOM 0 HA GLN A 24 2.761 4.186 5.707 1.00 0.52 H new ATOM 0 HB2 GLN A 24 1.722 6.678 6.762 1.00 0.69 H new ATOM 0 HB3 GLN A 24 2.955 6.074 7.851 1.00 0.69 H new ATOM 0 HG2 GLN A 24 4.627 6.040 6.138 1.00 2.07 H new ATOM 0 HG3 GLN A 24 3.441 6.125 4.851 1.00 2.07 H new ATOM 0 HE21 GLN A 24 5.848 7.906 5.840 1.00 3.76 H new ATOM 0 HE22 GLN A 24 5.164 9.533 5.783 1.00 3.76 H new ATOM 323 N GLY A 25 3.622 3.124 7.837 1.00 0.35 N ATOM 324 CA GLY A 25 3.991 2.097 8.815 1.00 0.45 C ATOM 325 C GLY A 25 3.680 0.682 8.315 1.00 0.48 C ATOM 326 O GLY A 25 4.022 -0.314 8.956 1.00 0.71 O ATOM 0 H GLY A 25 4.403 3.427 7.255 1.00 0.35 H new ATOM 0 HA2 GLY A 25 5.055 2.176 9.038 1.00 0.45 H new ATOM 0 HA3 GLY A 25 3.456 2.277 9.747 1.00 0.45 H new ATOM 330 N ASN A 26 3.025 0.597 7.155 1.00 0.38 N ATOM 331 CA ASN A 26 2.602 -0.597 6.455 1.00 0.37 C ATOM 332 C ASN A 26 3.014 -0.419 4.991 1.00 0.29 C ATOM 333 O ASN A 26 3.387 0.687 4.592 1.00 0.43 O ATOM 334 CB ASN A 26 1.068 -0.769 6.548 1.00 0.47 C ATOM 335 CG ASN A 26 0.423 -0.593 7.929 1.00 0.64 C ATOM 336 OD1 ASN A 26 1.045 -0.233 8.921 1.00 1.51 O ATOM 337 ND2 ASN A 26 -0.849 -0.959 8.044 1.00 1.06 N ATOM 0 H ASN A 26 2.759 1.440 6.646 1.00 0.38 H new ATOM 0 HA ASN A 26 3.061 -1.482 6.895 1.00 0.37 H new ATOM 0 HB2 ASN A 26 0.606 -0.054 5.867 1.00 0.47 H new ATOM 0 HB3 ASN A 26 0.817 -1.765 6.183 1.00 0.47 H new ATOM 0 HD21 ASN A 26 -1.305 -0.940 8.956 1.00 1.06 H new ATOM 0 HD22 ASN A 26 -1.370 -1.259 7.220 1.00 1.06 H new ATOM 344 N LYS A 27 2.932 -1.481 4.180 1.00 0.29 N ATOM 345 CA LYS A 27 3.197 -1.453 2.760 1.00 0.44 C ATOM 346 C LYS A 27 2.358 -2.546 2.082 1.00 0.27 C ATOM 347 O LYS A 27 2.076 -3.580 2.689 1.00 0.30 O ATOM 348 CB LYS A 27 4.704 -1.622 2.546 1.00 0.87 C ATOM 349 CG LYS A 27 5.157 -3.066 2.765 1.00 1.06 C ATOM 350 CD LYS A 27 6.548 -3.214 3.397 1.00 1.19 C ATOM 351 CE LYS A 27 6.582 -4.554 4.150 1.00 1.15 C ATOM 352 NZ LYS A 27 7.871 -4.796 4.825 1.00 1.97 N ATOM 0 H LYS A 27 2.670 -2.407 4.518 1.00 0.29 H new ATOM 0 HA LYS A 27 2.910 -0.504 2.307 1.00 0.44 H new ATOM 0 HB2 LYS A 27 4.963 -1.311 1.534 1.00 0.87 H new ATOM 0 HB3 LYS A 27 5.243 -0.966 3.229 1.00 0.87 H new ATOM 0 HG2 LYS A 27 4.429 -3.568 3.402 1.00 1.06 H new ATOM 0 HG3 LYS A 27 5.152 -3.583 1.806 1.00 1.06 H new ATOM 0 HD2 LYS A 27 7.321 -3.188 2.629 1.00 1.19 H new ATOM 0 HD3 LYS A 27 6.748 -2.387 4.079 1.00 1.19 H new ATOM 0 HE2 LYS A 27 5.781 -4.571 4.889 1.00 1.15 H new ATOM 0 HE3 LYS A 27 6.386 -5.365 3.449 1.00 1.15 H new ATOM 0 HZ1 LYS A 27 7.839 -5.712 5.316 1.00 1.97 H new ATOM 0 HZ2 LYS A 27 8.635 -4.808 4.120 1.00 1.97 H new ATOM 0 HZ3 LYS A 27 8.049 -4.039 5.515 1.00 1.97 H new ATOM 366 N CYS A 28 1.949 -2.317 0.838 1.00 0.27 N ATOM 367 CA CYS A 28 1.133 -3.222 0.047 1.00 0.23 C ATOM 368 C CYS A 28 2.008 -3.916 -0.980 1.00 0.35 C ATOM 369 O CYS A 28 2.828 -3.270 -1.638 1.00 0.59 O ATOM 370 CB CYS A 28 0.001 -2.459 -0.634 1.00 0.56 C ATOM 371 SG CYS A 28 -1.157 -3.451 -1.626 1.00 0.59 S ATOM 0 H CYS A 28 2.188 -1.461 0.337 1.00 0.27 H new ATOM 0 HA CYS A 28 0.686 -3.972 0.699 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -0.568 -1.935 0.133 1.00 0.56 H new ATOM 0 HB3 CYS A 28 0.441 -1.699 -1.280 1.00 0.56 H new ATOM 376 N ILE A 29 1.872 -5.239 -1.076 1.00 0.35 N ATOM 377 CA ILE A 29 2.545 -6.014 -2.109 1.00 0.57 C ATOM 378 C ILE A 29 1.502 -6.332 -3.190 1.00 0.56 C ATOM 379 O ILE A 29 0.405 -6.798 -2.871 1.00 0.60 O ATOM 380 CB ILE A 29 3.246 -7.231 -1.476 1.00 0.79 C ATOM 381 CG1 ILE A 29 4.380 -6.813 -0.523 1.00 1.00 C ATOM 382 CG2 ILE A 29 3.844 -8.196 -2.509 1.00 1.00 C ATOM 383 CD1 ILE A 29 3.939 -6.179 0.799 1.00 1.33 C ATOM 0 H ILE A 29 1.297 -5.796 -0.444 1.00 0.35 H new ATOM 0 HA ILE A 29 3.352 -5.468 -2.598 1.00 0.57 H new ATOM 0 HB ILE A 29 2.454 -7.742 -0.928 1.00 0.79 H new ATOM 0 HG12 ILE A 29 4.984 -7.693 -0.299 1.00 1.00 H new ATOM 0 HG13 ILE A 29 5.026 -6.107 -1.045 1.00 1.00 H new ATOM 0 HG21 ILE A 29 4.322 -9.030 -1.994 1.00 1.00 H new ATOM 0 HG22 ILE A 29 3.052 -8.575 -3.155 1.00 1.00 H new ATOM 0 HG23 ILE A 29 4.584 -7.670 -3.113 1.00 1.00 H new ATOM 0 HD11 ILE A 29 4.818 -5.924 1.391 1.00 1.33 H new ATOM 0 HD12 ILE A 29 3.364 -5.276 0.595 1.00 1.33 H new ATOM 0 HD13 ILE A 29 3.321 -6.885 1.353 1.00 1.33 H new ATOM 395 N LEU A 30 1.821 -6.026 -4.457 1.00 0.57 N ATOM 396 CA LEU A 30 0.988 -6.390 -5.598 1.00 0.57 C ATOM 397 C LEU A 30 0.966 -7.908 -5.729 1.00 0.58 C ATOM 398 O LEU A 30 1.968 -8.574 -5.478 1.00 1.02 O ATOM 399 CB LEU A 30 1.518 -5.759 -6.902 1.00 0.64 C ATOM 400 CG LEU A 30 0.857 -4.424 -7.271 1.00 0.86 C ATOM 401 CD1 LEU A 30 -0.564 -4.616 -7.823 1.00 2.17 C ATOM 402 CD2 LEU A 30 0.847 -3.468 -6.081 1.00 1.80 C ATOM 0 H LEU A 30 2.668 -5.518 -4.713 1.00 0.57 H new ATOM 0 HA LEU A 30 -0.021 -6.012 -5.431 1.00 0.57 H new ATOM 0 HB2 LEU A 30 2.593 -5.605 -6.807 1.00 0.64 H new ATOM 0 HB3 LEU A 30 1.368 -6.464 -7.720 1.00 0.64 H new ATOM 0 HG LEU A 30 1.459 -3.981 -8.065 1.00 0.86 H new ATOM 0 HD11 LEU A 30 -0.992 -3.645 -8.071 1.00 2.17 H new ATOM 0 HD12 LEU A 30 -0.526 -5.235 -8.720 1.00 2.17 H new ATOM 0 HD13 LEU A 30 -1.183 -5.105 -7.071 1.00 2.17 H new ATOM 0 HD21 LEU A 30 0.373 -2.530 -6.371 1.00 1.80 H new ATOM 0 HD22 LEU A 30 0.290 -3.917 -5.258 1.00 1.80 H new ATOM 0 HD23 LEU A 30 1.871 -3.273 -5.762 1.00 1.80 H new ATOM 488 N ASN A 37 -3.911 -8.227 -3.858 1.00 0.68 N ATOM 489 CA ASN A 37 -3.246 -7.144 -3.147 1.00 0.54 C ATOM 490 C ASN A 37 -3.198 -7.477 -1.653 1.00 0.43 C ATOM 491 O ASN A 37 -4.201 -7.947 -1.117 1.00 0.53 O ATOM 492 CB ASN A 37 -4.039 -5.852 -3.385 1.00 0.60 C ATOM 493 CG ASN A 37 -4.277 -5.589 -4.868 1.00 1.30 C ATOM 494 OD1 ASN A 37 -5.106 -6.258 -5.481 1.00 2.58 O ATOM 495 ND2 ASN A 37 -3.535 -4.665 -5.471 1.00 1.20 N ATOM 0 HA ASN A 37 -2.225 -7.015 -3.507 1.00 0.54 H new ATOM 0 HB2 ASN A 37 -4.998 -5.916 -2.870 1.00 0.60 H new ATOM 0 HB3 ASN A 37 -3.499 -5.011 -2.950 1.00 0.60 H new ATOM 0 HD21 ASN A 37 -3.645 -4.495 -6.471 1.00 1.20 H new ATOM 0 HD22 ASN A 37 -2.855 -4.126 -4.934 1.00 1.20 H new ATOM 502 N GLN A 38 -2.039 -7.300 -1.006 1.00 0.35 N ATOM 503 CA GLN A 38 -1.864 -7.637 0.406 1.00 0.34 C ATOM 504 C GLN A 38 -1.154 -6.506 1.153 1.00 0.27 C ATOM 505 O GLN A 38 0.019 -6.247 0.878 1.00 0.33 O ATOM 506 CB GLN A 38 -1.108 -8.968 0.537 1.00 0.52 C ATOM 507 CG GLN A 38 0.150 -9.086 -0.331 1.00 1.54 C ATOM 508 CD GLN A 38 1.259 -9.857 0.384 1.00 2.22 C ATOM 509 OE1 GLN A 38 2.086 -9.276 1.079 1.00 3.20 O ATOM 510 NE2 GLN A 38 1.296 -11.177 0.231 1.00 2.65 N ATOM 0 H GLN A 38 -1.201 -6.921 -1.447 1.00 0.35 H new ATOM 0 HA GLN A 38 -2.845 -7.758 0.866 1.00 0.34 H new ATOM 0 HB2 GLN A 38 -0.826 -9.107 1.581 1.00 0.52 H new ATOM 0 HB3 GLN A 38 -1.787 -9.781 0.279 1.00 0.52 H new ATOM 0 HG2 GLN A 38 -0.098 -9.589 -1.266 1.00 1.54 H new ATOM 0 HG3 GLN A 38 0.508 -8.090 -0.590 1.00 1.54 H new ATOM 0 HE21 GLN A 38 0.600 -11.643 -0.351 1.00 2.65 H new ATOM 0 HE22 GLN A 38 2.021 -11.724 0.696 1.00 2.65 H new ATOM 519 N CYS A 39 -1.839 -5.829 2.083 1.00 0.25 N ATOM 520 CA CYS A 39 -1.262 -4.734 2.857 1.00 0.22 C ATOM 521 C CYS A 39 -0.735 -5.281 4.173 1.00 0.24 C ATOM 522 O CYS A 39 -1.518 -5.650 5.047 1.00 0.37 O ATOM 523 CB CYS A 39 -2.298 -3.640 3.135 1.00 0.26 C ATOM 524 SG CYS A 39 -1.776 -2.345 4.289 1.00 0.25 S ATOM 0 H CYS A 39 -2.811 -6.029 2.317 1.00 0.25 H new ATOM 0 HA CYS A 39 -0.451 -4.291 2.278 1.00 0.22 H new ATOM 0 HB2 CYS A 39 -2.568 -3.171 2.189 1.00 0.26 H new ATOM 0 HB3 CYS A 39 -3.200 -4.110 3.527 1.00 0.26 H new ATOM 529 N VAL A 40 0.589 -5.353 4.319 1.00 0.25 N ATOM 530 CA VAL A 40 1.229 -5.929 5.491 1.00 0.30 C ATOM 531 C VAL A 40 2.003 -4.831 6.220 1.00 0.34 C ATOM 532 O VAL A 40 2.396 -3.834 5.614 1.00 0.57 O ATOM 533 CB VAL A 40 2.094 -7.141 5.100 1.00 0.42 C ATOM 534 CG1 VAL A 40 1.374 -8.019 4.065 1.00 0.56 C ATOM 535 CG2 VAL A 40 3.470 -6.753 4.546 1.00 0.50 C ATOM 0 H VAL A 40 1.247 -5.009 3.620 1.00 0.25 H new ATOM 0 HA VAL A 40 0.483 -6.318 6.184 1.00 0.30 H new ATOM 0 HB VAL A 40 2.252 -7.696 6.025 1.00 0.42 H new ATOM 0 HG11 VAL A 40 2.006 -8.868 3.806 1.00 0.56 H new ATOM 0 HG12 VAL A 40 0.435 -8.380 4.485 1.00 0.56 H new ATOM 0 HG13 VAL A 40 1.169 -7.432 3.170 1.00 0.56 H new ATOM 0 HG21 VAL A 40 4.027 -7.655 4.291 1.00 0.50 H new ATOM 0 HG22 VAL A 40 3.343 -6.140 3.654 1.00 0.50 H new ATOM 0 HG23 VAL A 40 4.019 -6.188 5.299 1.00 0.50 H new ATOM 545 N THR A 41 2.205 -4.987 7.529 1.00 0.37 N ATOM 546 CA THR A 41 2.893 -3.973 8.317 1.00 0.39 C ATOM 547 C THR A 41 4.391 -3.906 7.958 1.00 0.43 C ATOM 548 O THR A 41 4.933 -4.815 7.325 1.00 0.62 O ATOM 549 CB THR A 41 2.612 -4.163 9.815 1.00 0.57 C ATOM 550 OG1 THR A 41 3.234 -3.141 10.568 1.00 1.90 O ATOM 551 CG2 THR A 41 3.075 -5.530 10.322 1.00 1.69 C ATOM 0 H THR A 41 1.902 -5.803 8.061 1.00 0.37 H new ATOM 0 HA THR A 41 2.493 -2.992 8.062 1.00 0.39 H new ATOM 0 HB THR A 41 1.531 -4.108 9.945 1.00 0.57 H new ATOM 0 HG1 THR A 41 3.044 -3.275 11.520 1.00 1.90 H new ATOM 0 HG21 THR A 41 2.855 -5.617 11.386 1.00 1.69 H new ATOM 0 HG22 THR A 41 2.552 -6.316 9.778 1.00 1.69 H new ATOM 0 HG23 THR A 41 4.149 -5.632 10.164 1.00 1.69 H new ATOM 559 N GLY A 42 5.050 -2.813 8.352 1.00 0.47 N ATOM 560 CA GLY A 42 6.426 -2.481 8.027 1.00 0.65 C ATOM 561 C GLY A 42 6.421 -1.241 7.139 1.00 0.81 C ATOM 562 O GLY A 42 5.729 -1.245 6.120 1.00 2.13 O ATOM 0 H GLY A 42 4.608 -2.103 8.937 1.00 0.47 H new ATOM 0 HA2 GLY A 42 6.997 -2.295 8.937 1.00 0.65 H new ATOM 0 HA3 GLY A 42 6.907 -3.314 7.514 1.00 0.65 H new ATOM 566 N GLU A 43 7.182 -0.200 7.500 1.00 0.86 N ATOM 567 CA GLU A 43 7.361 0.980 6.667 1.00 0.74 C ATOM 568 C GLU A 43 7.694 0.581 5.226 1.00 0.69 C ATOM 569 O GLU A 43 8.355 -0.429 4.975 1.00 1.02 O ATOM 570 CB GLU A 43 8.460 1.899 7.232 1.00 0.95 C ATOM 571 CG GLU A 43 7.983 2.743 8.426 1.00 1.80 C ATOM 572 CD GLU A 43 7.736 1.950 9.708 1.00 3.20 C ATOM 573 OE1 GLU A 43 8.199 0.788 9.768 1.00 4.38 O ATOM 574 OE2 GLU A 43 7.068 2.525 10.592 1.00 3.99 O ATOM 0 H GLU A 43 7.690 -0.159 8.383 1.00 0.86 H new ATOM 0 HA GLU A 43 6.421 1.532 6.669 1.00 0.74 H new ATOM 0 HB2 GLU A 43 9.311 1.291 7.541 1.00 0.95 H new ATOM 0 HB3 GLU A 43 8.812 2.563 6.442 1.00 0.95 H new ATOM 0 HG2 GLU A 43 8.726 3.514 8.629 1.00 1.80 H new ATOM 0 HG3 GLU A 43 7.061 3.254 8.147 1.00 1.80 H new ATOM 581 N GLY A 44 7.228 1.401 4.285 1.00 0.68 N ATOM 582 CA GLY A 44 7.460 1.241 2.865 1.00 0.71 C ATOM 583 C GLY A 44 7.528 2.622 2.228 1.00 0.62 C ATOM 584 O GLY A 44 7.261 3.629 2.887 1.00 0.57 O ATOM 0 H GLY A 44 6.661 2.219 4.506 1.00 0.68 H new ATOM 0 HA2 GLY A 44 8.389 0.698 2.692 1.00 0.71 H new ATOM 0 HA3 GLY A 44 6.659 0.655 2.414 1.00 0.71 H new ATOM 588 N THR A 45 7.838 2.661 0.935 1.00 0.69 N ATOM 589 CA THR A 45 7.887 3.892 0.163 1.00 0.60 C ATOM 590 C THR A 45 6.456 4.390 -0.105 1.00 0.56 C ATOM 591 O THR A 45 5.574 3.583 -0.403 1.00 0.60 O ATOM 592 CB THR A 45 8.675 3.597 -1.121 1.00 0.64 C ATOM 593 OG1 THR A 45 9.933 3.069 -0.744 1.00 1.63 O ATOM 594 CG2 THR A 45 8.914 4.836 -1.989 1.00 1.53 C ATOM 0 H THR A 45 8.064 1.828 0.391 1.00 0.69 H new ATOM 0 HA THR A 45 8.392 4.694 0.701 1.00 0.60 H new ATOM 0 HB THR A 45 8.085 2.900 -1.716 1.00 0.64 H new ATOM 0 HG1 THR A 45 10.458 2.869 -1.547 1.00 1.63 H new ATOM 0 HG21 THR A 45 9.476 4.554 -2.879 1.00 1.53 H new ATOM 0 HG22 THR A 45 7.956 5.263 -2.285 1.00 1.53 H new ATOM 0 HG23 THR A 45 9.480 5.574 -1.421 1.00 1.53 H new ATOM 602 N PRO A 46 6.178 5.698 0.031 1.00 0.63 N ATOM 603 CA PRO A 46 4.872 6.249 -0.294 1.00 0.73 C ATOM 604 C PRO A 46 4.683 6.253 -1.809 1.00 0.70 C ATOM 605 O PRO A 46 5.623 6.560 -2.539 1.00 0.74 O ATOM 606 CB PRO A 46 4.870 7.668 0.276 1.00 0.85 C ATOM 607 CG PRO A 46 6.347 8.068 0.249 1.00 0.78 C ATOM 608 CD PRO A 46 7.084 6.746 0.479 1.00 0.70 C ATOM 0 HA PRO A 46 4.053 5.665 0.126 1.00 0.73 H new ATOM 0 HB2 PRO A 46 4.261 8.342 -0.327 1.00 0.85 H new ATOM 0 HB3 PRO A 46 4.466 7.693 1.288 1.00 0.85 H new ATOM 0 HG2 PRO A 46 6.622 8.520 -0.704 1.00 0.78 H new ATOM 0 HG3 PRO A 46 6.579 8.797 1.026 1.00 0.78 H new ATOM 0 HD2 PRO A 46 8.019 6.718 -0.080 1.00 0.70 H new ATOM 0 HD3 PRO A 46 7.338 6.619 1.531 1.00 0.70 H new ATOM 616 N LYS A 47 3.485 5.909 -2.284 1.00 0.77 N ATOM 617 CA LYS A 47 3.193 5.851 -3.709 1.00 0.80 C ATOM 618 C LYS A 47 3.484 7.200 -4.382 1.00 0.76 C ATOM 619 O LYS A 47 2.797 8.177 -4.087 1.00 0.78 O ATOM 620 CB LYS A 47 1.752 5.377 -3.955 1.00 0.92 C ATOM 621 CG LYS A 47 1.428 5.383 -5.458 1.00 1.03 C ATOM 622 CD LYS A 47 0.111 4.663 -5.759 1.00 1.22 C ATOM 623 CE LYS A 47 -0.061 4.442 -7.268 1.00 1.53 C ATOM 624 NZ LYS A 47 -1.474 4.462 -7.703 1.00 2.75 N ATOM 0 H LYS A 47 2.694 5.664 -1.689 1.00 0.77 H new ATOM 0 HA LYS A 47 3.853 5.115 -4.168 1.00 0.80 H new ATOM 0 HB2 LYS A 47 1.621 4.372 -3.553 1.00 0.92 H new ATOM 0 HB3 LYS A 47 1.055 6.026 -3.425 1.00 0.92 H new ATOM 0 HG2 LYS A 47 1.369 6.412 -5.813 1.00 1.03 H new ATOM 0 HG3 LYS A 47 2.238 4.903 -6.006 1.00 1.03 H new ATOM 0 HD2 LYS A 47 0.090 3.703 -5.242 1.00 1.22 H new ATOM 0 HD3 LYS A 47 -0.724 5.249 -5.376 1.00 1.22 H new ATOM 0 HE2 LYS A 47 0.489 5.214 -7.807 1.00 1.53 H new ATOM 0 HE3 LYS A 47 0.383 3.485 -7.541 1.00 1.53 H new ATOM 0 HZ1 LYS A 47 -1.523 4.715 -8.711 1.00 2.75 H new ATOM 0 HZ2 LYS A 47 -1.894 3.521 -7.561 1.00 2.75 H new ATOM 0 HZ3 LYS A 47 -1.999 5.164 -7.144 1.00 2.75 H new