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= -1.06 USER MOD Set 1.2: A 11 GLN : amide:sc= -1.24 K(o=-3.2,f=-6.8!) USER MOD Set 1.3: A 47 LYS NZ :NH3+ -111:sc= -0.937 (180deg=-0.651) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.116 USER MOD Single : A 12 ASN : amide:sc= -0.341 K(o=-0.34,f=-3.1!) USER MOD Single : A 19 SER OG : rot -40:sc= 0.0562 USER MOD Single : A 20 ASN : amide:sc= -0.0656 X(o=-0.066,f=-0.54) USER MOD Single : A 24 GLN : amide:sc= 0.761 K(o=0.76,f=-4.9!) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-3.7!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -1.95 K(o=-2,f=-4.2!) USER MOD Single : A 38 GLN : amide:sc=-0.000413 K(o=-0.00041,f=-1.2) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc=-0.00147 USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 3 -8.771 8.162 -3.059 1.00 1.06 N ATOM 34 CA TYR A 3 -7.526 7.416 -3.173 1.00 0.85 C ATOM 35 C TYR A 3 -7.593 6.504 -4.397 1.00 0.79 C ATOM 36 O TYR A 3 -8.672 6.239 -4.924 1.00 0.92 O ATOM 37 CB TYR A 3 -7.281 6.605 -1.896 1.00 0.92 C ATOM 38 CG TYR A 3 -6.775 7.409 -0.720 1.00 0.71 C ATOM 39 CD1 TYR A 3 -7.671 8.164 0.059 1.00 1.06 C ATOM 40 CD2 TYR A 3 -5.405 7.394 -0.400 1.00 0.97 C ATOM 41 CE1 TYR A 3 -7.199 8.881 1.171 1.00 1.21 C ATOM 42 CE2 TYR A 3 -4.938 8.118 0.706 1.00 1.14 C ATOM 43 CZ TYR A 3 -5.839 8.836 1.506 1.00 1.11 C ATOM 44 OH TYR A 3 -5.393 9.494 2.612 1.00 1.53 O ATOM 0 HA TYR A 3 -6.693 8.108 -3.298 1.00 0.85 H new ATOM 0 HB2 TYR A 3 -8.212 6.115 -1.609 1.00 0.92 H new ATOM 0 HB3 TYR A 3 -6.561 5.817 -2.116 1.00 0.92 H new ATOM 0 HD1 TYR A 3 -8.720 8.192 -0.197 1.00 1.06 H new ATOM 0 HD2 TYR A 3 -4.714 6.826 -1.005 1.00 0.97 H new ATOM 0 HE1 TYR A 3 -7.883 9.466 1.767 1.00 1.21 H new ATOM 0 HE2 TYR A 3 -3.884 8.123 0.942 1.00 1.14 H new ATOM 0 HH TYR A 3 -4.426 9.362 2.704 1.00 1.53 H new ATOM 54 N THR A 4 -6.425 6.031 -4.831 1.00 0.70 N ATOM 55 CA THR A 4 -6.248 5.155 -5.973 1.00 0.64 C ATOM 56 C THR A 4 -5.294 4.028 -5.583 1.00 0.50 C ATOM 57 O THR A 4 -4.582 4.141 -4.582 1.00 0.53 O ATOM 58 CB THR A 4 -5.664 5.970 -7.133 1.00 0.85 C ATOM 59 OG1 THR A 4 -4.562 6.737 -6.679 1.00 1.16 O ATOM 60 CG2 THR A 4 -6.702 6.936 -7.712 1.00 1.05 C ATOM 0 H THR A 4 -5.544 6.262 -4.372 1.00 0.70 H new ATOM 0 HA THR A 4 -7.201 4.726 -6.282 1.00 0.64 H new ATOM 0 HB THR A 4 -5.354 5.264 -7.903 1.00 0.85 H new ATOM 0 HG1 THR A 4 -4.193 7.254 -7.426 1.00 1.16 H new ATOM 0 HG21 THR A 4 -6.257 7.499 -8.532 1.00 1.05 H new ATOM 0 HG22 THR A 4 -7.558 6.372 -8.081 1.00 1.05 H new ATOM 0 HG23 THR A 4 -7.030 7.626 -6.935 1.00 1.05 H new ATOM 68 N ASP A 5 -5.270 2.961 -6.378 1.00 0.48 N ATOM 69 CA ASP A 5 -4.463 1.784 -6.101 1.00 0.49 C ATOM 70 C ASP A 5 -2.982 2.030 -6.380 1.00 0.60 C ATOM 71 O ASP A 5 -2.611 2.957 -7.102 1.00 0.66 O ATOM 72 CB ASP A 5 -4.997 0.587 -6.899 1.00 0.52 C ATOM 73 CG ASP A 5 -6.295 0.069 -6.301 1.00 0.73 C ATOM 74 OD1 ASP A 5 -7.316 0.759 -6.515 1.00 1.36 O ATOM 75 OD2 ASP A 5 -6.237 -0.985 -5.635 1.00 1.87 O ATOM 0 H ASP A 5 -5.815 2.892 -7.237 1.00 0.48 H new ATOM 0 HA ASP A 5 -4.542 1.557 -5.038 1.00 0.49 H new ATOM 0 HB2 ASP A 5 -5.162 0.881 -7.936 1.00 0.52 H new ATOM 0 HB3 ASP A 5 -4.253 -0.210 -6.908 1.00 0.52 H new ATOM 80 N CYS A 6 -2.136 1.171 -5.807 1.00 0.74 N ATOM 81 CA CYS A 6 -0.703 1.137 -6.088 1.00 0.76 C ATOM 82 C CYS A 6 -0.390 0.318 -7.342 1.00 0.60 C ATOM 83 O CYS A 6 -1.285 -0.295 -7.918 1.00 0.81 O ATOM 84 CB CYS A 6 0.064 0.584 -4.889 1.00 0.92 C ATOM 85 SG CYS A 6 0.717 1.880 -3.834 1.00 1.65 S ATOM 0 H CYS A 6 -2.433 0.472 -5.127 1.00 0.74 H new ATOM 0 HA CYS A 6 -0.382 2.162 -6.273 1.00 0.76 H new ATOM 0 HB2 CYS A 6 -0.595 -0.058 -4.305 1.00 0.92 H new ATOM 0 HB3 CYS A 6 0.885 -0.040 -5.243 1.00 0.92 H new ATOM 90 N THR A 7 0.882 0.318 -7.780 1.00 0.43 N ATOM 91 CA THR A 7 1.291 -0.440 -8.967 1.00 0.52 C ATOM 92 C THR A 7 2.671 -1.094 -8.807 1.00 0.42 C ATOM 93 O THR A 7 3.354 -1.286 -9.811 1.00 0.82 O ATOM 94 CB THR A 7 1.227 0.420 -10.250 1.00 1.03 C ATOM 95 OG1 THR A 7 2.367 1.247 -10.367 1.00 1.58 O ATOM 96 CG2 THR A 7 -0.023 1.298 -10.374 1.00 0.91 C ATOM 0 H THR A 7 1.638 0.833 -7.329 1.00 0.43 H new ATOM 0 HA THR A 7 0.568 -1.249 -9.072 1.00 0.52 H new ATOM 0 HB THR A 7 1.188 -0.310 -11.058 1.00 1.03 H new ATOM 0 HG1 THR A 7 2.302 1.779 -11.187 1.00 1.58 H new ATOM 0 HG21 THR A 7 0.021 1.864 -11.304 1.00 0.91 H new ATOM 0 HG22 THR A 7 -0.912 0.667 -10.374 1.00 0.91 H new ATOM 0 HG23 THR A 7 -0.068 1.988 -9.531 1.00 0.91 H new ATOM 104 N GLU A 8 3.088 -1.424 -7.581 1.00 0.50 N ATOM 105 CA GLU A 8 4.274 -2.228 -7.303 1.00 0.52 C ATOM 106 C GLU A 8 4.201 -2.691 -5.842 1.00 0.43 C ATOM 107 O GLU A 8 3.434 -2.129 -5.060 1.00 0.51 O ATOM 108 CB GLU A 8 5.569 -1.450 -7.589 1.00 0.65 C ATOM 109 CG GLU A 8 5.580 -0.075 -6.910 1.00 0.83 C ATOM 110 CD GLU A 8 6.925 0.637 -6.993 1.00 1.44 C ATOM 111 OE1 GLU A 8 7.896 -0.002 -7.449 1.00 2.76 O ATOM 112 OE2 GLU A 8 6.944 1.822 -6.594 1.00 2.08 O ATOM 0 H GLU A 8 2.596 -1.131 -6.737 1.00 0.50 H new ATOM 0 HA GLU A 8 4.295 -3.095 -7.964 1.00 0.52 H new ATOM 0 HB2 GLU A 8 6.424 -2.031 -7.243 1.00 0.65 H new ATOM 0 HB3 GLU A 8 5.684 -1.323 -8.665 1.00 0.65 H new ATOM 0 HG2 GLU A 8 4.817 0.554 -7.369 1.00 0.83 H new ATOM 0 HG3 GLU A 8 5.306 -0.195 -5.862 1.00 0.83 H new ATOM 119 N SER A 9 4.953 -3.736 -5.488 1.00 0.36 N ATOM 120 CA SER A 9 5.053 -4.238 -4.128 1.00 0.30 C ATOM 121 C SER A 9 6.041 -3.415 -3.302 1.00 0.26 C ATOM 122 O SER A 9 6.977 -2.821 -3.829 1.00 0.35 O ATOM 123 CB SER A 9 5.463 -5.716 -4.154 1.00 0.39 C ATOM 124 OG SER A 9 4.303 -6.499 -4.350 1.00 0.48 O ATOM 0 H SER A 9 5.517 -4.262 -6.155 1.00 0.36 H new ATOM 0 HA SER A 9 4.077 -4.146 -3.652 1.00 0.30 H new ATOM 0 HB2 SER A 9 6.181 -5.896 -4.954 1.00 0.39 H new ATOM 0 HB3 SER A 9 5.952 -5.990 -3.219 1.00 0.39 H new ATOM 0 HG SER A 9 4.548 -7.448 -4.371 1.00 0.48 H new ATOM 130 N GLY A 10 5.829 -3.407 -1.984 1.00 0.30 N ATOM 131 CA GLY A 10 6.623 -2.640 -1.032 1.00 0.28 C ATOM 132 C GLY A 10 6.278 -1.156 -1.075 1.00 0.30 C ATOM 133 O GLY A 10 7.016 -0.342 -0.523 1.00 0.46 O ATOM 0 H GLY A 10 5.084 -3.946 -1.543 1.00 0.30 H new ATOM 0 HA2 GLY A 10 6.455 -3.024 -0.026 1.00 0.28 H new ATOM 0 HA3 GLY A 10 7.682 -2.774 -1.251 1.00 0.28 H new ATOM 137 N GLN A 11 5.146 -0.807 -1.690 1.00 0.36 N ATOM 138 CA GLN A 11 4.671 0.563 -1.774 1.00 0.35 C ATOM 139 C GLN A 11 3.733 0.845 -0.590 1.00 0.36 C ATOM 140 O GLN A 11 3.361 -0.084 0.121 1.00 0.74 O ATOM 141 CB GLN A 11 3.976 0.768 -3.129 1.00 0.49 C ATOM 142 CG GLN A 11 4.662 1.848 -3.973 1.00 0.77 C ATOM 143 CD GLN A 11 3.997 2.175 -5.313 1.00 0.95 C ATOM 144 OE1 GLN A 11 3.042 1.545 -5.778 1.00 2.42 O ATOM 145 NE2 GLN A 11 4.515 3.206 -5.969 1.00 1.11 N ATOM 0 H GLN A 11 4.531 -1.480 -2.147 1.00 0.36 H new ATOM 0 HA GLN A 11 5.500 1.268 -1.714 1.00 0.35 H new ATOM 0 HB2 GLN A 11 3.972 -0.173 -3.679 1.00 0.49 H new ATOM 0 HB3 GLN A 11 2.935 1.045 -2.963 1.00 0.49 H new ATOM 0 HG2 GLN A 11 4.715 2.763 -3.383 1.00 0.77 H new ATOM 0 HG3 GLN A 11 5.688 1.533 -4.166 1.00 0.77 H new ATOM 0 HE21 GLN A 11 5.304 3.718 -5.574 1.00 1.11 H new ATOM 0 HE22 GLN A 11 4.124 3.487 -6.868 1.00 1.11 H new ATOM 154 N ASN A 12 3.318 2.096 -0.374 1.00 0.33 N ATOM 155 CA ASN A 12 2.284 2.448 0.596 1.00 0.36 C ATOM 156 C ASN A 12 1.606 3.765 0.200 1.00 0.35 C ATOM 157 O ASN A 12 1.949 4.365 -0.820 1.00 0.39 O ATOM 158 CB ASN A 12 2.837 2.446 2.039 1.00 0.45 C ATOM 159 CG ASN A 12 3.757 3.610 2.401 1.00 0.50 C ATOM 160 OD1 ASN A 12 3.990 4.518 1.610 1.00 0.71 O ATOM 161 ND2 ASN A 12 4.295 3.581 3.617 1.00 0.70 N ATOM 0 H ASN A 12 3.696 2.900 -0.875 1.00 0.33 H new ATOM 0 HA ASN A 12 1.509 1.682 0.582 1.00 0.36 H new ATOM 0 HB2 ASN A 12 1.994 2.445 2.731 1.00 0.45 H new ATOM 0 HB3 ASN A 12 3.381 1.515 2.198 1.00 0.45 H new ATOM 0 HD21 ASN A 12 4.922 4.328 3.915 1.00 0.70 H new ATOM 0 HD22 ASN A 12 4.081 2.811 4.251 1.00 0.70 H new ATOM 168 N LEU A 13 0.631 4.197 1.004 1.00 0.37 N ATOM 169 CA LEU A 13 -0.120 5.436 0.836 1.00 0.46 C ATOM 170 C LEU A 13 -0.930 5.418 -0.464 1.00 0.52 C ATOM 171 O LEU A 13 -0.826 6.296 -1.317 1.00 0.68 O ATOM 172 CB LEU A 13 0.807 6.657 1.029 1.00 0.61 C ATOM 173 CG LEU A 13 0.312 7.662 2.083 1.00 0.59 C ATOM 174 CD1 LEU A 13 -0.920 8.434 1.613 1.00 1.72 C ATOM 175 CD2 LEU A 13 -0.004 7.005 3.431 1.00 2.13 C ATOM 0 H LEU A 13 0.334 3.668 1.824 1.00 0.37 H new ATOM 0 HA LEU A 13 -0.873 5.527 1.618 1.00 0.46 H new ATOM 0 HB2 LEU A 13 1.798 6.305 1.315 1.00 0.61 H new ATOM 0 HB3 LEU A 13 0.915 7.172 0.074 1.00 0.61 H new ATOM 0 HG LEU A 13 1.142 8.355 2.219 1.00 0.59 H new ATOM 0 HD11 LEU A 13 -1.232 9.131 2.391 1.00 1.72 H new ATOM 0 HD12 LEU A 13 -0.678 8.988 0.706 1.00 1.72 H new ATOM 0 HD13 LEU A 13 -1.730 7.735 1.406 1.00 1.72 H new ATOM 0 HD21 LEU A 13 -0.348 7.764 4.134 1.00 2.13 H new ATOM 0 HD22 LEU A 13 -0.783 6.255 3.296 1.00 2.13 H new ATOM 0 HD23 LEU A 13 0.895 6.529 3.823 1.00 2.13 H new ATOM 187 N CYS A 14 -1.765 4.385 -0.588 1.00 0.56 N ATOM 188 CA CYS A 14 -2.539 4.037 -1.770 1.00 0.60 C ATOM 189 C CYS A 14 -3.449 2.880 -1.368 1.00 0.55 C ATOM 190 O CYS A 14 -3.228 2.258 -0.322 1.00 0.61 O ATOM 191 CB CYS A 14 -1.600 3.569 -2.880 1.00 0.60 C ATOM 192 SG CYS A 14 -0.694 2.104 -2.361 1.00 0.90 S ATOM 0 H CYS A 14 -1.925 3.734 0.181 1.00 0.56 H new ATOM 0 HA CYS A 14 -3.109 4.893 -2.132 1.00 0.60 H new ATOM 0 HB2 CYS A 14 -2.173 3.350 -3.781 1.00 0.60 H new ATOM 0 HB3 CYS A 14 -0.901 4.366 -3.133 1.00 0.60 H new ATOM 197 N LEU A 15 -4.471 2.613 -2.178 1.00 0.44 N ATOM 198 CA LEU A 15 -5.384 1.498 -1.965 1.00 0.41 C ATOM 199 C LEU A 15 -4.657 0.197 -2.281 1.00 0.58 C ATOM 200 O LEU A 15 -3.769 0.170 -3.136 1.00 1.01 O ATOM 201 CB LEU A 15 -6.679 1.689 -2.774 1.00 0.33 C ATOM 202 CG LEU A 15 -7.334 3.046 -2.475 1.00 0.29 C ATOM 203 CD1 LEU A 15 -8.644 3.216 -3.241 1.00 0.33 C ATOM 204 CD2 LEU A 15 -7.584 3.207 -0.973 1.00 0.35 C ATOM 0 H LEU A 15 -4.688 3.169 -3.005 1.00 0.44 H new ATOM 0 HA LEU A 15 -5.695 1.456 -0.921 1.00 0.41 H new ATOM 0 HB2 LEU A 15 -6.458 1.617 -3.839 1.00 0.33 H new ATOM 0 HB3 LEU A 15 -7.378 0.887 -2.539 1.00 0.33 H new ATOM 0 HG LEU A 15 -6.643 3.821 -2.806 1.00 0.29 H new ATOM 0 HD11 LEU A 15 -9.080 4.187 -3.006 1.00 0.33 H new ATOM 0 HD12 LEU A 15 -8.450 3.155 -4.312 1.00 0.33 H new ATOM 0 HD13 LEU A 15 -9.339 2.427 -2.953 1.00 0.33 H new ATOM 0 HD21 LEU A 15 -8.048 4.175 -0.783 1.00 0.35 H new ATOM 0 HD22 LEU A 15 -8.246 2.413 -0.627 1.00 0.35 H new ATOM 0 HD23 LEU A 15 -6.636 3.148 -0.438 1.00 0.35 H new ATOM 216 N CYS A 16 -4.969 -0.851 -1.516 1.00 0.45 N ATOM 217 CA CYS A 16 -4.243 -2.109 -1.586 1.00 0.47 C ATOM 218 C CYS A 16 -5.221 -3.268 -1.422 1.00 0.52 C ATOM 219 O CYS A 16 -5.455 -4.044 -2.348 1.00 0.64 O ATOM 220 CB CYS A 16 -3.153 -2.127 -0.510 1.00 0.48 C ATOM 221 SG CYS A 16 -2.057 -3.561 -0.584 1.00 0.55 S ATOM 0 H CYS A 16 -5.729 -0.847 -0.836 1.00 0.45 H new ATOM 0 HA CYS A 16 -3.758 -2.215 -2.556 1.00 0.47 H new ATOM 0 HB2 CYS A 16 -2.553 -1.221 -0.602 1.00 0.48 H new ATOM 0 HB3 CYS A 16 -3.627 -2.097 0.471 1.00 0.48 H new ATOM 226 N GLU A 17 -5.833 -3.348 -0.241 1.00 0.51 N ATOM 227 CA GLU A 17 -6.896 -4.291 0.060 1.00 0.63 C ATOM 228 C GLU A 17 -8.217 -3.574 -0.190 1.00 0.57 C ATOM 229 O GLU A 17 -8.673 -2.795 0.642 1.00 0.58 O ATOM 230 CB GLU A 17 -6.758 -4.796 1.504 1.00 0.76 C ATOM 231 CG GLU A 17 -6.037 -6.148 1.505 1.00 1.11 C ATOM 232 CD GLU A 17 -5.610 -6.561 2.905 1.00 1.91 C ATOM 233 OE1 GLU A 17 -6.503 -6.612 3.778 1.00 2.91 O ATOM 234 OE2 GLU A 17 -4.397 -6.813 3.070 1.00 2.97 O ATOM 0 H GLU A 17 -5.595 -2.744 0.546 1.00 0.51 H new ATOM 0 HA GLU A 17 -6.845 -5.175 -0.576 1.00 0.63 H new ATOM 0 HB2 GLU A 17 -6.201 -4.074 2.101 1.00 0.76 H new ATOM 0 HB3 GLU A 17 -7.742 -4.896 1.961 1.00 0.76 H new ATOM 0 HG2 GLU A 17 -6.694 -6.910 1.086 1.00 1.11 H new ATOM 0 HG3 GLU A 17 -5.160 -6.093 0.859 1.00 1.11 H new ATOM 241 N GLY A 18 -8.818 -3.814 -1.356 1.00 0.58 N ATOM 242 CA GLY A 18 -10.043 -3.145 -1.755 1.00 0.62 C ATOM 243 C GLY A 18 -9.885 -1.632 -1.613 1.00 0.53 C ATOM 244 O GLY A 18 -8.904 -1.067 -2.087 1.00 0.49 O ATOM 0 H GLY A 18 -8.465 -4.478 -2.045 1.00 0.58 H new ATOM 0 HA2 GLY A 18 -10.285 -3.398 -2.787 1.00 0.62 H new ATOM 0 HA3 GLY A 18 -10.873 -3.491 -1.139 1.00 0.62 H new ATOM 248 N SER A 19 -10.828 -0.983 -0.925 1.00 0.57 N ATOM 249 CA SER A 19 -10.808 0.461 -0.732 1.00 0.52 C ATOM 250 C SER A 19 -10.009 0.859 0.518 1.00 0.49 C ATOM 251 O SER A 19 -9.989 2.031 0.890 1.00 0.52 O ATOM 252 CB SER A 19 -12.258 0.971 -0.689 1.00 0.62 C ATOM 253 OG SER A 19 -12.342 2.361 -0.943 1.00 0.67 O ATOM 0 H SER A 19 -11.624 -1.447 -0.488 1.00 0.57 H new ATOM 0 HA SER A 19 -10.293 0.933 -1.569 1.00 0.52 H new ATOM 0 HB2 SER A 19 -12.853 0.432 -1.426 1.00 0.62 H new ATOM 0 HB3 SER A 19 -12.689 0.755 0.289 1.00 0.62 H new ATOM 0 HG SER A 19 -11.607 2.822 -0.487 1.00 0.67 H new ATOM 259 N ASN A 20 -9.348 -0.089 1.187 1.00 0.52 N ATOM 260 CA ASN A 20 -8.570 0.199 2.378 1.00 0.53 C ATOM 261 C ASN A 20 -7.186 0.686 1.947 1.00 0.39 C ATOM 262 O ASN A 20 -6.486 0.010 1.186 1.00 0.37 O ATOM 263 CB ASN A 20 -8.490 -1.037 3.281 1.00 0.65 C ATOM 264 CG ASN A 20 -9.873 -1.620 3.590 1.00 0.78 C ATOM 265 OD1 ASN A 20 -10.556 -2.160 2.724 1.00 2.14 O ATOM 266 ND2 ASN A 20 -10.327 -1.501 4.832 1.00 1.76 N ATOM 0 H ASN A 20 -9.342 -1.072 0.914 1.00 0.52 H new ATOM 0 HA ASN A 20 -9.051 0.982 2.964 1.00 0.53 H new ATOM 0 HB2 ASN A 20 -7.877 -1.798 2.799 1.00 0.65 H new ATOM 0 HB3 ASN A 20 -7.993 -0.771 4.214 1.00 0.65 H new ATOM 0 HD21 ASN A 20 -11.251 -1.860 5.074 1.00 1.76 H new ATOM 0 HD22 ASN A 20 -9.752 -1.051 5.544 1.00 1.76 H new ATOM 273 N VAL A 21 -6.807 1.876 2.421 1.00 0.39 N ATOM 274 CA VAL A 21 -5.516 2.481 2.134 1.00 0.32 C ATOM 275 C VAL A 21 -4.452 1.844 3.025 1.00 0.32 C ATOM 276 O VAL A 21 -4.655 1.704 4.230 1.00 0.39 O ATOM 277 CB VAL A 21 -5.580 4.016 2.267 1.00 0.42 C ATOM 278 CG1 VAL A 21 -5.694 4.510 3.714 1.00 1.37 C ATOM 279 CG2 VAL A 21 -4.357 4.666 1.611 1.00 1.53 C ATOM 0 H VAL A 21 -7.400 2.449 3.022 1.00 0.39 H new ATOM 0 HA VAL A 21 -5.238 2.287 1.098 1.00 0.32 H new ATOM 0 HB VAL A 21 -6.494 4.314 1.754 1.00 0.42 H new ATOM 0 HG11 VAL A 21 -5.734 5.599 3.725 1.00 1.37 H new ATOM 0 HG12 VAL A 21 -6.602 4.109 4.165 1.00 1.37 H new ATOM 0 HG13 VAL A 21 -4.827 4.173 4.283 1.00 1.37 H new ATOM 0 HG21 VAL A 21 -4.421 5.749 1.715 1.00 1.53 H new ATOM 0 HG22 VAL A 21 -3.450 4.307 2.097 1.00 1.53 H new ATOM 0 HG23 VAL A 21 -4.329 4.404 0.553 1.00 1.53 H new ATOM 289 N CYS A 22 -3.318 1.455 2.441 1.00 0.31 N ATOM 290 CA CYS A 22 -2.213 0.884 3.199 1.00 0.31 C ATOM 291 C CYS A 22 -1.340 2.044 3.684 1.00 0.42 C ATOM 292 O CYS A 22 -0.511 2.548 2.929 1.00 0.49 O ATOM 293 CB CYS A 22 -1.467 -0.130 2.325 1.00 0.30 C ATOM 294 SG CYS A 22 -0.524 -1.370 3.238 1.00 0.40 S ATOM 0 H CYS A 22 -3.144 1.527 1.439 1.00 0.31 H new ATOM 0 HA CYS A 22 -2.551 0.331 4.075 1.00 0.31 H new ATOM 0 HB2 CYS A 22 -2.190 -0.640 1.688 1.00 0.30 H new ATOM 0 HB3 CYS A 22 -0.787 0.410 1.666 1.00 0.30 H new ATOM 299 N GLY A 23 -1.611 2.546 4.892 1.00 0.59 N ATOM 300 CA GLY A 23 -1.057 3.793 5.413 1.00 0.78 C ATOM 301 C GLY A 23 0.443 3.747 5.732 1.00 0.71 C ATOM 302 O GLY A 23 1.137 2.774 5.437 1.00 0.81 O ATOM 0 H GLY A 23 -2.238 2.082 5.549 1.00 0.59 H new ATOM 0 HA2 GLY A 23 -1.235 4.585 4.686 1.00 0.78 H new ATOM 0 HA3 GLY A 23 -1.599 4.064 6.319 1.00 0.78 H new ATOM 306 N GLN A 24 0.955 4.819 6.351 1.00 0.66 N ATOM 307 CA GLN A 24 2.285 4.811 6.925 1.00 0.58 C ATOM 308 C GLN A 24 2.355 3.753 8.022 1.00 0.38 C ATOM 309 O GLN A 24 1.377 3.534 8.734 1.00 0.44 O ATOM 310 CB GLN A 24 2.699 6.176 7.495 1.00 0.74 C ATOM 311 CG GLN A 24 2.365 7.356 6.577 1.00 1.58 C ATOM 312 CD GLN A 24 1.055 8.002 7.015 1.00 2.70 C ATOM 313 OE1 GLN A 24 -0.018 7.461 6.762 1.00 3.91 O ATOM 314 NE2 GLN A 24 1.131 9.133 7.710 1.00 3.55 N ATOM 0 H GLN A 24 0.456 5.702 6.462 1.00 0.66 H new ATOM 0 HA GLN A 24 2.983 4.578 6.121 1.00 0.58 H new ATOM 0 HB2 GLN A 24 2.205 6.323 8.455 1.00 0.74 H new ATOM 0 HB3 GLN A 24 3.772 6.169 7.687 1.00 0.74 H new ATOM 0 HG2 GLN A 24 3.170 8.090 6.607 1.00 1.58 H new ATOM 0 HG3 GLN A 24 2.284 7.014 5.545 1.00 1.58 H new ATOM 0 HE21 GLN A 24 2.040 9.554 7.901 1.00 3.55 H new ATOM 0 HE22 GLN A 24 0.280 9.580 8.052 1.00 3.55 H new ATOM 323 N GLY A 25 3.503 3.103 8.176 1.00 0.40 N ATOM 324 CA GLY A 25 3.634 1.991 9.100 1.00 0.50 C ATOM 325 C GLY A 25 3.066 0.702 8.498 1.00 0.60 C ATOM 326 O GLY A 25 2.914 -0.300 9.198 1.00 1.08 O ATOM 0 H GLY A 25 4.358 3.331 7.669 1.00 0.40 H new ATOM 0 HA2 GLY A 25 4.684 1.846 9.352 1.00 0.50 H new ATOM 0 HA3 GLY A 25 3.112 2.223 10.029 1.00 0.50 H new ATOM 330 N ASN A 26 2.745 0.710 7.199 1.00 0.36 N ATOM 331 CA ASN A 26 2.206 -0.432 6.477 1.00 0.38 C ATOM 332 C ASN A 26 2.942 -0.541 5.142 1.00 0.31 C ATOM 333 O ASN A 26 3.658 0.381 4.748 1.00 0.57 O ATOM 334 CB ASN A 26 0.692 -0.288 6.236 1.00 0.56 C ATOM 335 CG ASN A 26 -0.121 0.218 7.426 1.00 0.92 C ATOM 336 OD1 ASN A 26 -0.552 1.365 7.458 1.00 2.21 O ATOM 337 ND2 ASN A 26 -0.403 -0.646 8.396 1.00 1.08 N ATOM 0 H ASN A 26 2.859 1.536 6.612 1.00 0.36 H new ATOM 0 HA ASN A 26 2.352 -1.333 7.073 1.00 0.38 H new ATOM 0 HB2 ASN A 26 0.539 0.393 5.399 1.00 0.56 H new ATOM 0 HB3 ASN A 26 0.296 -1.258 5.935 1.00 0.56 H new ATOM 0 HD21 ASN A 26 -0.986 -0.358 9.182 1.00 1.08 H new ATOM 0 HD22 ASN A 26 -0.036 -1.597 8.354 1.00 1.08 H new ATOM 344 N LYS A 27 2.765 -1.666 4.447 1.00 0.35 N ATOM 345 CA LYS A 27 3.361 -1.941 3.151 1.00 0.50 C ATOM 346 C LYS A 27 2.371 -2.767 2.337 1.00 0.34 C ATOM 347 O LYS A 27 1.861 -3.774 2.821 1.00 0.29 O ATOM 348 CB LYS A 27 4.651 -2.739 3.349 1.00 1.02 C ATOM 349 CG LYS A 27 5.381 -3.084 2.071 1.00 1.29 C ATOM 350 CD LYS A 27 6.033 -4.473 2.179 1.00 2.07 C ATOM 351 CE LYS A 27 7.002 -4.558 3.365 1.00 1.06 C ATOM 352 NZ LYS A 27 8.000 -5.631 3.175 1.00 2.22 N ATOM 0 H LYS A 27 2.183 -2.432 4.787 1.00 0.35 H new ATOM 0 HA LYS A 27 3.591 -1.011 2.632 1.00 0.50 H new ATOM 0 HB2 LYS A 27 5.321 -2.168 3.992 1.00 1.02 H new ATOM 0 HB3 LYS A 27 4.414 -3.663 3.877 1.00 1.02 H new ATOM 0 HG2 LYS A 27 4.685 -3.067 1.232 1.00 1.29 H new ATOM 0 HG3 LYS A 27 6.144 -2.333 1.867 1.00 1.29 H new ATOM 0 HD2 LYS A 27 5.257 -5.231 2.289 1.00 2.07 H new ATOM 0 HD3 LYS A 27 6.568 -4.696 1.256 1.00 2.07 H new ATOM 0 HE2 LYS A 27 7.513 -3.603 3.488 1.00 1.06 H new ATOM 0 HE3 LYS A 27 6.441 -4.740 4.282 1.00 1.06 H new ATOM 0 HZ1 LYS A 27 8.639 -5.660 3.995 1.00 2.22 H new ATOM 0 HZ2 LYS A 27 7.513 -6.545 3.082 1.00 2.22 H new ATOM 0 HZ3 LYS A 27 8.551 -5.444 2.313 1.00 2.22 H new ATOM 366 N CYS A 28 2.145 -2.371 1.089 1.00 0.38 N ATOM 367 CA CYS A 28 1.336 -3.103 0.136 1.00 0.33 C ATOM 368 C CYS A 28 2.231 -4.041 -0.670 1.00 0.35 C ATOM 369 O CYS A 28 3.207 -3.587 -1.267 1.00 0.49 O ATOM 370 CB CYS A 28 0.630 -2.110 -0.785 1.00 0.53 C ATOM 371 SG CYS A 28 -0.530 -2.943 -1.880 1.00 0.62 S ATOM 0 H CYS A 28 2.532 -1.508 0.707 1.00 0.38 H new ATOM 0 HA CYS A 28 0.585 -3.698 0.656 1.00 0.33 H new ATOM 0 HB2 CYS A 28 0.100 -1.369 -0.186 1.00 0.53 H new ATOM 0 HB3 CYS A 28 1.370 -1.571 -1.377 1.00 0.53 H new ATOM 376 N ILE A 29 1.928 -5.339 -0.668 1.00 0.31 N ATOM 377 CA ILE A 29 2.514 -6.350 -1.537 1.00 0.34 C ATOM 378 C ILE A 29 1.435 -6.729 -2.546 1.00 0.43 C ATOM 379 O ILE A 29 0.443 -7.353 -2.170 1.00 0.58 O ATOM 380 CB ILE A 29 2.960 -7.575 -0.711 1.00 0.43 C ATOM 381 CG1 ILE A 29 4.140 -7.266 0.226 1.00 0.54 C ATOM 382 CG2 ILE A 29 3.286 -8.790 -1.593 1.00 0.59 C ATOM 383 CD1 ILE A 29 5.440 -6.901 -0.496 1.00 1.70 C ATOM 0 H ILE A 29 1.235 -5.729 -0.029 1.00 0.31 H new ATOM 0 HA ILE A 29 3.402 -5.974 -2.046 1.00 0.34 H new ATOM 0 HB ILE A 29 2.101 -7.828 -0.089 1.00 0.43 H new ATOM 0 HG12 ILE A 29 3.860 -6.443 0.884 1.00 0.54 H new ATOM 0 HG13 ILE A 29 4.322 -8.134 0.860 1.00 0.54 H new ATOM 0 HG21 ILE A 29 3.594 -9.624 -0.963 1.00 0.59 H new ATOM 0 HG22 ILE A 29 2.401 -9.073 -2.163 1.00 0.59 H new ATOM 0 HG23 ILE A 29 4.094 -8.535 -2.279 1.00 0.59 H new ATOM 0 HD11 ILE A 29 6.220 -6.698 0.238 1.00 1.70 H new ATOM 0 HD12 ILE A 29 5.748 -7.730 -1.133 1.00 1.70 H new ATOM 0 HD13 ILE A 29 5.279 -6.014 -1.109 1.00 1.70 H new ATOM 395 N LEU A 30 1.629 -6.375 -3.819 1.00 0.47 N ATOM 396 CA LEU A 30 0.785 -6.881 -4.888 1.00 0.64 C ATOM 397 C LEU A 30 1.025 -8.379 -5.071 1.00 0.72 C ATOM 398 O LEU A 30 1.998 -8.927 -4.557 1.00 1.67 O ATOM 399 CB LEU A 30 1.047 -6.103 -6.186 1.00 0.77 C ATOM 400 CG LEU A 30 0.325 -4.747 -6.173 1.00 0.92 C ATOM 401 CD1 LEU A 30 0.957 -3.819 -7.208 1.00 1.67 C ATOM 402 CD2 LEU A 30 -1.161 -4.901 -6.515 1.00 2.34 C ATOM 0 H LEU A 30 2.365 -5.740 -4.128 1.00 0.47 H new ATOM 0 HA LEU A 30 -0.263 -6.736 -4.624 1.00 0.64 H new ATOM 0 HB2 LEU A 30 2.119 -5.947 -6.310 1.00 0.77 H new ATOM 0 HB3 LEU A 30 0.709 -6.690 -7.040 1.00 0.77 H new ATOM 0 HG LEU A 30 0.420 -4.333 -5.169 1.00 0.92 H new ATOM 0 HD11 LEU A 30 0.443 -2.858 -7.197 1.00 1.67 H new ATOM 0 HD12 LEU A 30 2.010 -3.670 -6.969 1.00 1.67 H new ATOM 0 HD13 LEU A 30 0.870 -4.266 -8.198 1.00 1.67 H new ATOM 0 HD21 LEU A 30 -1.642 -3.923 -6.497 1.00 2.34 H new ATOM 0 HD22 LEU A 30 -1.262 -5.337 -7.509 1.00 2.34 H new ATOM 0 HD23 LEU A 30 -1.637 -5.553 -5.783 1.00 2.34 H new ATOM 488 N ASN A 37 -3.526 -9.061 -3.914 1.00 0.79 N ATOM 489 CA ASN A 37 -2.918 -7.945 -3.195 1.00 0.67 C ATOM 490 C ASN A 37 -3.040 -8.126 -1.673 1.00 0.56 C ATOM 491 O ASN A 37 -4.057 -8.648 -1.216 1.00 0.71 O ATOM 492 CB ASN A 37 -3.586 -6.635 -3.630 1.00 0.73 C ATOM 493 CG ASN A 37 -2.673 -5.441 -3.400 1.00 1.55 C ATOM 494 OD1 ASN A 37 -1.578 -5.583 -2.876 1.00 3.30 O ATOM 495 ND2 ASN A 37 -3.078 -4.262 -3.854 1.00 1.33 N ATOM 0 HA ASN A 37 -1.856 -7.913 -3.439 1.00 0.67 H new ATOM 0 HB2 ASN A 37 -3.851 -6.694 -4.686 1.00 0.73 H new ATOM 0 HB3 ASN A 37 -4.514 -6.497 -3.075 1.00 0.73 H new ATOM 0 HD21 ASN A 37 -2.470 -3.447 -3.770 1.00 1.33 H new ATOM 0 HD22 ASN A 37 -3.997 -4.171 -4.287 1.00 1.33 H new ATOM 502 N GLN A 38 -2.028 -7.705 -0.901 1.00 0.37 N ATOM 503 CA GLN A 38 -1.939 -7.886 0.550 1.00 0.34 C ATOM 504 C GLN A 38 -1.317 -6.639 1.203 1.00 0.27 C ATOM 505 O GLN A 38 -0.206 -6.265 0.837 1.00 0.33 O ATOM 506 CB GLN A 38 -1.068 -9.118 0.869 1.00 0.41 C ATOM 507 CG GLN A 38 -1.400 -10.359 0.018 1.00 1.39 C ATOM 508 CD GLN A 38 -0.760 -11.630 0.576 1.00 1.79 C ATOM 509 OE1 GLN A 38 -0.066 -11.594 1.590 1.00 1.98 O ATOM 510 NE2 GLN A 38 -0.981 -12.777 -0.064 1.00 2.99 N ATOM 0 H GLN A 38 -1.222 -7.212 -1.286 1.00 0.37 H new ATOM 0 HA GLN A 38 -2.943 -8.035 0.947 1.00 0.34 H new ATOM 0 HB2 GLN A 38 -0.020 -8.858 0.719 1.00 0.41 H new ATOM 0 HB3 GLN A 38 -1.186 -9.371 1.923 1.00 0.41 H new ATOM 0 HG2 GLN A 38 -2.481 -10.488 -0.026 1.00 1.39 H new ATOM 0 HG3 GLN A 38 -1.056 -10.199 -1.004 1.00 1.39 H new ATOM 0 HE21 GLN A 38 -1.559 -12.789 -0.904 1.00 2.99 H new ATOM 0 HE22 GLN A 38 -0.572 -13.643 0.286 1.00 2.99 H new ATOM 519 N CYS A 39 -1.984 -6.002 2.173 1.00 0.31 N ATOM 520 CA CYS A 39 -1.438 -4.882 2.952 1.00 0.29 C ATOM 521 C CYS A 39 -0.895 -5.393 4.287 1.00 0.29 C ATOM 522 O CYS A 39 -1.660 -5.667 5.209 1.00 0.37 O ATOM 523 CB CYS A 39 -2.505 -3.812 3.197 1.00 0.36 C ATOM 524 SG CYS A 39 -1.953 -2.475 4.292 1.00 0.37 S ATOM 0 H CYS A 39 -2.935 -6.254 2.444 1.00 0.31 H new ATOM 0 HA CYS A 39 -0.627 -4.430 2.380 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -2.807 -3.386 2.240 1.00 0.36 H new ATOM 0 HB3 CYS A 39 -3.388 -4.283 3.629 1.00 0.36 H new ATOM 529 N VAL A 40 0.428 -5.532 4.398 1.00 0.29 N ATOM 530 CA VAL A 40 1.084 -5.969 5.623 1.00 0.32 C ATOM 531 C VAL A 40 1.460 -4.752 6.477 1.00 0.55 C ATOM 532 O VAL A 40 1.514 -3.626 5.984 1.00 0.74 O ATOM 533 CB VAL A 40 2.288 -6.880 5.305 1.00 0.46 C ATOM 534 CG1 VAL A 40 1.854 -8.061 4.423 1.00 0.62 C ATOM 535 CG2 VAL A 40 3.455 -6.146 4.632 1.00 0.62 C ATOM 0 H VAL A 40 1.075 -5.342 3.633 1.00 0.29 H new ATOM 0 HA VAL A 40 0.393 -6.573 6.211 1.00 0.32 H new ATOM 0 HB VAL A 40 2.649 -7.239 6.269 1.00 0.46 H new ATOM 0 HG11 VAL A 40 2.717 -8.692 4.209 1.00 0.62 H new ATOM 0 HG12 VAL A 40 1.097 -8.646 4.945 1.00 0.62 H new ATOM 0 HG13 VAL A 40 1.440 -7.684 3.488 1.00 0.62 H new ATOM 0 HG21 VAL A 40 4.265 -6.850 4.439 1.00 0.62 H new ATOM 0 HG22 VAL A 40 3.118 -5.713 3.690 1.00 0.62 H new ATOM 0 HG23 VAL A 40 3.813 -5.353 5.288 1.00 0.62 H new ATOM 545 N THR A 41 1.737 -4.980 7.762 1.00 0.67 N ATOM 546 CA THR A 41 2.295 -3.966 8.650 1.00 0.79 C ATOM 547 C THR A 41 3.807 -3.865 8.397 1.00 0.84 C ATOM 548 O THR A 41 4.412 -4.840 7.952 1.00 1.04 O ATOM 549 CB THR A 41 1.928 -4.306 10.105 1.00 1.02 C ATOM 550 OG1 THR A 41 2.216 -3.212 10.947 1.00 1.90 O ATOM 551 CG2 THR A 41 2.641 -5.551 10.644 1.00 1.74 C ATOM 0 H THR A 41 1.579 -5.880 8.216 1.00 0.67 H new ATOM 0 HA THR A 41 1.874 -2.981 8.450 1.00 0.79 H new ATOM 0 HB THR A 41 0.860 -4.523 10.101 1.00 1.02 H new ATOM 0 HG1 THR A 41 1.977 -3.438 11.870 1.00 1.90 H new ATOM 0 HG21 THR A 41 2.333 -5.729 11.674 1.00 1.74 H new ATOM 0 HG22 THR A 41 2.378 -6.414 10.033 1.00 1.74 H new ATOM 0 HG23 THR A 41 3.719 -5.397 10.609 1.00 1.74 H new ATOM 559 N GLY A 42 4.419 -2.703 8.649 1.00 0.83 N ATOM 560 CA GLY A 42 5.856 -2.503 8.483 1.00 0.94 C ATOM 561 C GLY A 42 6.126 -1.077 8.015 1.00 1.09 C ATOM 562 O GLY A 42 5.848 -0.149 8.762 1.00 2.71 O ATOM 0 H GLY A 42 3.925 -1.872 8.976 1.00 0.83 H new ATOM 0 HA2 GLY A 42 6.370 -2.690 9.426 1.00 0.94 H new ATOM 0 HA3 GLY A 42 6.251 -3.215 7.758 1.00 0.94 H new ATOM 566 N GLU A 43 6.646 -0.900 6.796 1.00 0.98 N ATOM 567 CA GLU A 43 6.773 0.378 6.113 1.00 0.92 C ATOM 568 C GLU A 43 7.001 0.094 4.627 1.00 0.99 C ATOM 569 O GLU A 43 7.472 -0.996 4.288 1.00 1.48 O ATOM 570 CB GLU A 43 7.940 1.190 6.703 1.00 1.11 C ATOM 571 CG GLU A 43 7.435 2.428 7.450 1.00 1.60 C ATOM 572 CD GLU A 43 6.770 3.417 6.504 1.00 3.07 C ATOM 573 OE1 GLU A 43 7.524 4.173 5.861 1.00 3.56 O ATOM 574 OE2 GLU A 43 5.522 3.370 6.408 1.00 4.49 O ATOM 0 H GLU A 43 7.002 -1.679 6.242 1.00 0.98 H new ATOM 0 HA GLU A 43 5.868 0.971 6.244 1.00 0.92 H new ATOM 0 HB2 GLU A 43 8.516 0.562 7.383 1.00 1.11 H new ATOM 0 HB3 GLU A 43 8.614 1.495 5.903 1.00 1.11 H new ATOM 0 HG2 GLU A 43 6.725 2.125 8.220 1.00 1.60 H new ATOM 0 HG3 GLU A 43 8.269 2.913 7.958 1.00 1.60 H new ATOM 581 N GLY A 44 6.683 1.052 3.751 1.00 0.74 N ATOM 582 CA GLY A 44 6.835 0.919 2.308 1.00 0.78 C ATOM 583 C GLY A 44 7.093 2.281 1.664 1.00 0.74 C ATOM 584 O GLY A 44 6.990 3.310 2.325 1.00 0.75 O ATOM 0 H GLY A 44 6.306 1.956 4.035 1.00 0.74 H new ATOM 0 HA2 GLY A 44 7.661 0.244 2.085 1.00 0.78 H new ATOM 0 HA3 GLY A 44 5.936 0.474 1.882 1.00 0.78 H new ATOM 588 N THR A 45 7.448 2.294 0.376 1.00 0.77 N ATOM 589 CA THR A 45 7.741 3.527 -0.352 1.00 0.77 C ATOM 590 C THR A 45 6.426 4.193 -0.805 1.00 0.66 C ATOM 591 O THR A 45 5.496 3.491 -1.198 1.00 0.59 O ATOM 592 CB THR A 45 8.726 3.230 -1.502 1.00 0.87 C ATOM 593 OG1 THR A 45 9.180 4.424 -2.103 1.00 1.87 O ATOM 594 CG2 THR A 45 8.158 2.335 -2.606 1.00 2.16 C ATOM 0 H THR A 45 7.540 1.450 -0.189 1.00 0.77 H new ATOM 0 HA THR A 45 8.237 4.250 0.295 1.00 0.77 H new ATOM 0 HB THR A 45 9.544 2.691 -1.024 1.00 0.87 H new ATOM 0 HG1 THR A 45 9.804 4.209 -2.827 1.00 1.87 H new ATOM 0 HG21 THR A 45 8.916 2.178 -3.373 1.00 2.16 H new ATOM 0 HG22 THR A 45 7.866 1.374 -2.182 1.00 2.16 H new ATOM 0 HG23 THR A 45 7.286 2.815 -3.051 1.00 2.16 H new ATOM 602 N PRO A 46 6.290 5.524 -0.746 1.00 0.73 N ATOM 603 CA PRO A 46 5.061 6.194 -1.148 1.00 0.69 C ATOM 604 C PRO A 46 4.878 6.176 -2.671 1.00 0.63 C ATOM 605 O PRO A 46 5.849 6.117 -3.423 1.00 0.83 O ATOM 606 CB PRO A 46 5.201 7.623 -0.617 1.00 0.92 C ATOM 607 CG PRO A 46 6.714 7.848 -0.650 1.00 1.12 C ATOM 608 CD PRO A 46 7.255 6.480 -0.234 1.00 0.92 C ATOM 0 HA PRO A 46 4.178 5.695 -0.748 1.00 0.69 H new ATOM 0 HB2 PRO A 46 4.671 8.341 -1.243 1.00 0.92 H new ATOM 0 HB3 PRO A 46 4.799 7.721 0.391 1.00 0.92 H new ATOM 0 HG2 PRO A 46 7.061 8.138 -1.642 1.00 1.12 H new ATOM 0 HG3 PRO A 46 7.023 8.634 0.038 1.00 1.12 H new ATOM 0 HD2 PRO A 46 8.246 6.303 -0.652 1.00 0.92 H new ATOM 0 HD3 PRO A 46 7.348 6.405 0.849 1.00 0.92 H new ATOM 616 N LYS A 47 3.627 6.267 -3.136 1.00 0.58 N ATOM 617 CA LYS A 47 3.314 6.447 -4.549 1.00 0.65 C ATOM 618 C LYS A 47 3.413 7.936 -4.926 1.00 0.72 C ATOM 619 O LYS A 47 2.841 8.770 -4.224 1.00 0.80 O ATOM 620 CB LYS A 47 1.894 5.932 -4.830 1.00 0.67 C ATOM 621 CG LYS A 47 1.550 6.019 -6.330 1.00 1.13 C ATOM 622 CD LYS A 47 1.461 4.646 -7.004 1.00 1.21 C ATOM 623 CE LYS A 47 1.875 4.705 -8.486 1.00 1.95 C ATOM 624 NZ LYS A 47 2.324 3.384 -8.968 1.00 3.45 N ATOM 0 H LYS A 47 2.803 6.217 -2.536 1.00 0.58 H new ATOM 0 HA LYS A 47 4.029 5.883 -5.148 1.00 0.65 H new ATOM 0 HB2 LYS A 47 1.807 4.898 -4.495 1.00 0.67 H new ATOM 0 HB3 LYS A 47 1.174 6.515 -4.256 1.00 0.67 H new ATOM 0 HG2 LYS A 47 0.599 6.539 -6.450 1.00 1.13 H new ATOM 0 HG3 LYS A 47 2.307 6.618 -6.837 1.00 1.13 H new ATOM 0 HD2 LYS A 47 2.102 3.940 -6.476 1.00 1.21 H new ATOM 0 HD3 LYS A 47 0.441 4.269 -6.927 1.00 1.21 H new ATOM 0 HE2 LYS A 47 1.033 5.048 -9.088 1.00 1.95 H new ATOM 0 HE3 LYS A 47 2.676 5.433 -8.614 1.00 1.95 H new ATOM 0 HZ1 LYS A 47 3.347 3.411 -9.152 1.00 3.45 H new ATOM 0 HZ2 LYS A 47 2.121 2.664 -8.246 1.00 3.45 H new ATOM 0 HZ3 LYS A 47 1.821 3.145 -9.846 1.00 3.45 H new