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 12 ASN : amide:sc= -0.872 K(o=-0.89,f=-4.7!) USER MOD Set 1.2: A 24 GLN : amide:sc= -0.0219 K(o=-0.89,f=-2.4) USER MOD Set 2.1: A 7 THR OG1 : rot 161:sc= 1 USER MOD Set 2.2: A 11 GLN : amide:sc= -1.27 K(o=0.02,f=-2.7) USER MOD Set 2.3: A 47 LYS NZ :NH3+ 138:sc= 0.29 (180deg=-1.07) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0508 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0233 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.2 K(o=1.2,f=-0.021) USER MOD Single : A 26 ASN : amide:sc= -0.323 K(o=-0.32,f=-2.9!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.447 K(o=-0.45,f=-4.4!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 3 -7.615 7.695 -2.639 1.00 1.18 N ATOM 34 CA TYR A 3 -6.271 7.289 -3.043 1.00 0.89 C ATOM 35 C TYR A 3 -6.387 6.365 -4.274 1.00 0.89 C ATOM 36 O TYR A 3 -7.492 5.927 -4.593 1.00 1.16 O ATOM 37 CB TYR A 3 -5.579 6.589 -1.857 1.00 1.34 C ATOM 38 CG TYR A 3 -5.850 7.279 -0.527 1.00 0.73 C ATOM 39 CD1 TYR A 3 -5.185 8.467 -0.174 1.00 1.23 C ATOM 40 CD2 TYR A 3 -6.909 6.845 0.299 1.00 1.15 C ATOM 41 CE1 TYR A 3 -5.565 9.161 1.007 1.00 1.74 C ATOM 42 CE2 TYR A 3 -7.323 7.601 1.432 1.00 1.32 C ATOM 43 CZ TYR A 3 -6.686 8.747 1.807 1.00 1.65 C ATOM 44 OH TYR A 3 -7.181 9.520 2.856 1.00 2.62 O ATOM 0 HA TYR A 3 -5.664 8.151 -3.319 1.00 0.89 H new ATOM 0 HB2 TYR A 3 -5.920 5.555 -1.801 1.00 1.34 H new ATOM 0 HB3 TYR A 3 -4.504 6.561 -2.034 1.00 1.34 H new ATOM 0 HD1 TYR A 3 -4.390 8.850 -0.797 1.00 1.23 H new ATOM 0 HD2 TYR A 3 -7.416 5.920 0.067 1.00 1.15 H new ATOM 0 HE1 TYR A 3 -4.994 10.026 1.313 1.00 1.74 H new ATOM 0 HE2 TYR A 3 -8.167 7.257 2.012 1.00 1.32 H new ATOM 0 HH TYR A 3 -7.943 9.062 3.269 1.00 2.62 H new ATOM 54 N THR A 4 -5.269 6.051 -4.935 1.00 0.84 N ATOM 55 CA THR A 4 -5.224 5.161 -6.087 1.00 0.82 C ATOM 56 C THR A 4 -4.722 3.783 -5.651 1.00 0.53 C ATOM 57 O THR A 4 -4.199 3.652 -4.552 1.00 0.45 O ATOM 58 CB THR A 4 -4.279 5.783 -7.117 1.00 1.12 C ATOM 59 OG1 THR A 4 -3.092 6.195 -6.464 1.00 1.17 O ATOM 60 CG2 THR A 4 -4.915 7.017 -7.767 1.00 1.33 C ATOM 0 H THR A 4 -4.354 6.419 -4.675 1.00 0.84 H new ATOM 0 HA THR A 4 -6.215 5.034 -6.523 1.00 0.82 H new ATOM 0 HB THR A 4 -4.069 5.038 -7.885 1.00 1.12 H new ATOM 0 HG1 THR A 4 -2.480 6.593 -7.118 1.00 1.17 H new ATOM 0 HG21 THR A 4 -4.224 7.441 -8.495 1.00 1.33 H new ATOM 0 HG22 THR A 4 -5.839 6.729 -8.268 1.00 1.33 H new ATOM 0 HG23 THR A 4 -5.135 7.760 -7.000 1.00 1.33 H new ATOM 68 N ASP A 5 -4.873 2.747 -6.483 1.00 0.45 N ATOM 69 CA ASP A 5 -4.453 1.384 -6.144 1.00 0.33 C ATOM 70 C ASP A 5 -2.935 1.263 -6.156 1.00 0.45 C ATOM 71 O ASP A 5 -2.289 1.987 -6.914 1.00 0.64 O ATOM 72 CB ASP A 5 -5.126 0.366 -7.098 1.00 0.41 C ATOM 73 CG ASP A 5 -6.598 0.094 -6.766 1.00 0.59 C ATOM 74 OD1 ASP A 5 -7.339 1.088 -6.617 1.00 2.23 O ATOM 75 OD2 ASP A 5 -6.960 -1.101 -6.672 1.00 1.58 O ATOM 0 H ASP A 5 -5.290 2.830 -7.410 1.00 0.45 H new ATOM 0 HA ASP A 5 -4.780 1.155 -5.130 1.00 0.33 H new ATOM 0 HB2 ASP A 5 -5.055 0.737 -8.120 1.00 0.41 H new ATOM 0 HB3 ASP A 5 -4.574 -0.573 -7.061 1.00 0.41 H new ATOM 80 N CYS A 6 -2.370 0.262 -5.429 1.00 0.58 N ATOM 81 CA CYS A 6 -0.901 0.122 -5.473 1.00 0.68 C ATOM 82 C CYS A 6 -0.513 -0.704 -6.689 1.00 0.84 C ATOM 83 O CYS A 6 -1.266 -1.564 -7.132 1.00 1.03 O ATOM 84 CB CYS A 6 -0.267 -0.503 -4.205 1.00 0.76 C ATOM 85 SG CYS A 6 -0.214 0.451 -2.666 1.00 1.15 S ATOM 0 H CYS A 6 -2.870 -0.411 -4.848 1.00 0.58 H new ATOM 0 HA CYS A 6 -0.507 1.137 -5.531 1.00 0.68 H new ATOM 0 HB2 CYS A 6 -0.802 -1.429 -3.996 1.00 0.76 H new ATOM 0 HB3 CYS A 6 0.758 -0.776 -4.454 1.00 0.76 H new ATOM 90 N THR A 7 0.680 -0.447 -7.221 1.00 0.86 N ATOM 91 CA THR A 7 1.125 -1.073 -8.464 1.00 1.07 C ATOM 92 C THR A 7 2.550 -1.647 -8.364 1.00 0.80 C ATOM 93 O THR A 7 3.101 -2.085 -9.375 1.00 0.83 O ATOM 94 CB THR A 7 0.970 -0.062 -9.623 1.00 1.35 C ATOM 95 OG1 THR A 7 1.973 0.933 -9.603 1.00 1.37 O ATOM 96 CG2 THR A 7 -0.372 0.678 -9.566 1.00 1.45 C ATOM 0 H THR A 7 1.358 0.193 -6.809 1.00 0.86 H new ATOM 0 HA THR A 7 0.491 -1.937 -8.666 1.00 1.07 H new ATOM 0 HB THR A 7 1.043 -0.664 -10.529 1.00 1.35 H new ATOM 0 HG1 THR A 7 2.033 1.355 -10.485 1.00 1.37 H new ATOM 0 HG21 THR A 7 -0.437 1.378 -10.399 1.00 1.45 H new ATOM 0 HG22 THR A 7 -1.188 -0.042 -9.632 1.00 1.45 H new ATOM 0 HG23 THR A 7 -0.446 1.225 -8.626 1.00 1.45 H new ATOM 104 N GLU A 8 3.149 -1.626 -7.166 1.00 0.76 N ATOM 105 CA GLU A 8 4.554 -1.916 -6.916 1.00 0.53 C ATOM 106 C GLU A 8 4.642 -2.496 -5.498 1.00 0.56 C ATOM 107 O GLU A 8 3.970 -1.996 -4.596 1.00 0.65 O ATOM 108 CB GLU A 8 5.395 -0.621 -7.070 1.00 0.75 C ATOM 109 CG GLU A 8 4.580 0.500 -7.761 1.00 1.48 C ATOM 110 CD GLU A 8 5.309 1.802 -8.018 1.00 2.29 C ATOM 111 OE1 GLU A 8 6.543 1.845 -7.840 1.00 2.24 O ATOM 112 OE2 GLU A 8 4.554 2.768 -8.302 1.00 3.68 O ATOM 0 H GLU A 8 2.640 -1.396 -6.313 1.00 0.76 H new ATOM 0 HA GLU A 8 4.954 -2.634 -7.631 1.00 0.53 H new ATOM 0 HB2 GLU A 8 5.726 -0.281 -6.089 1.00 0.75 H new ATOM 0 HB3 GLU A 8 6.291 -0.834 -7.653 1.00 0.75 H new ATOM 0 HG2 GLU A 8 4.215 0.119 -8.715 1.00 1.48 H new ATOM 0 HG3 GLU A 8 3.705 0.714 -7.147 1.00 1.48 H new ATOM 119 N SER A 9 5.420 -3.566 -5.289 1.00 0.57 N ATOM 120 CA SER A 9 5.506 -4.187 -3.973 1.00 0.58 C ATOM 121 C SER A 9 6.287 -3.297 -3.018 1.00 0.50 C ATOM 122 O SER A 9 7.314 -2.731 -3.385 1.00 0.64 O ATOM 123 CB SER A 9 6.138 -5.582 -4.040 1.00 0.70 C ATOM 124 OG SER A 9 5.128 -6.514 -4.379 1.00 0.77 O ATOM 0 H SER A 9 5.990 -4.011 -6.008 1.00 0.57 H new ATOM 0 HA SER A 9 4.489 -4.306 -3.599 1.00 0.58 H new ATOM 0 HB2 SER A 9 6.936 -5.601 -4.782 1.00 0.70 H new ATOM 0 HB3 SER A 9 6.587 -5.841 -3.081 1.00 0.70 H new ATOM 0 HG SER A 9 5.515 -7.413 -4.428 1.00 0.77 H new ATOM 130 N GLY A 10 5.815 -3.206 -1.773 1.00 0.40 N ATOM 131 CA GLY A 10 6.505 -2.422 -0.763 1.00 0.44 C ATOM 132 C GLY A 10 6.095 -0.947 -0.812 1.00 0.35 C ATOM 133 O GLY A 10 6.757 -0.105 -0.200 1.00 0.48 O ATOM 0 H GLY A 10 4.964 -3.664 -1.448 1.00 0.40 H new ATOM 0 HA2 GLY A 10 6.286 -2.828 0.225 1.00 0.44 H new ATOM 0 HA3 GLY A 10 7.582 -2.505 -0.911 1.00 0.44 H new ATOM 137 N GLN A 11 4.998 -0.636 -1.511 1.00 0.33 N ATOM 138 CA GLN A 11 4.471 0.714 -1.609 1.00 0.32 C ATOM 139 C GLN A 11 3.355 0.904 -0.596 1.00 0.30 C ATOM 140 O GLN A 11 2.816 -0.067 -0.085 1.00 0.49 O ATOM 141 CB GLN A 11 3.932 0.943 -3.025 1.00 0.44 C ATOM 142 CG GLN A 11 3.896 2.419 -3.439 1.00 1.08 C ATOM 143 CD GLN A 11 3.469 2.533 -4.907 1.00 1.09 C ATOM 144 OE1 GLN A 11 2.421 2.061 -5.356 1.00 2.56 O ATOM 145 NE2 GLN A 11 4.313 3.165 -5.700 1.00 0.95 N ATOM 0 H GLN A 11 4.452 -1.326 -2.026 1.00 0.33 H new ATOM 0 HA GLN A 11 5.264 1.432 -1.401 1.00 0.32 H new ATOM 0 HB2 GLN A 11 4.550 0.391 -3.733 1.00 0.44 H new ATOM 0 HB3 GLN A 11 2.925 0.531 -3.092 1.00 0.44 H new ATOM 0 HG2 GLN A 11 3.201 2.968 -2.804 1.00 1.08 H new ATOM 0 HG3 GLN A 11 4.879 2.870 -3.300 1.00 1.08 H new ATOM 0 HE21 GLN A 11 5.177 3.552 -5.320 1.00 0.95 H new ATOM 0 HE22 GLN A 11 4.101 3.267 -6.693 1.00 0.95 H new ATOM 154 N ASN A 12 2.981 2.145 -0.319 1.00 0.35 N ATOM 155 CA ASN A 12 1.895 2.465 0.594 1.00 0.37 C ATOM 156 C ASN A 12 1.211 3.753 0.144 1.00 0.31 C ATOM 157 O ASN A 12 1.535 4.277 -0.925 1.00 0.33 O ATOM 158 CB ASN A 12 2.413 2.510 2.040 1.00 0.42 C ATOM 159 CG ASN A 12 3.220 3.755 2.398 1.00 0.47 C ATOM 160 OD1 ASN A 12 3.569 4.562 1.546 1.00 0.56 O ATOM 161 ND2 ASN A 12 3.523 3.926 3.680 1.00 0.96 N ATOM 0 H ASN A 12 3.428 2.966 -0.727 1.00 0.35 H new ATOM 0 HA ASN A 12 1.135 1.684 0.572 1.00 0.37 H new ATOM 0 HB2 ASN A 12 1.562 2.440 2.717 1.00 0.42 H new ATOM 0 HB3 ASN A 12 3.033 1.631 2.215 1.00 0.42 H new ATOM 0 HD21 ASN A 12 4.058 4.744 3.973 1.00 0.96 H new ATOM 0 HD22 ASN A 12 3.221 3.240 4.371 1.00 0.96 H new ATOM 168 N LEU A 13 0.245 4.242 0.934 1.00 0.32 N ATOM 169 CA LEU A 13 -0.554 5.409 0.551 1.00 0.38 C ATOM 170 C LEU A 13 -1.274 5.124 -0.780 1.00 0.36 C ATOM 171 O LEU A 13 -1.452 6.007 -1.616 1.00 0.47 O ATOM 172 CB LEU A 13 0.312 6.692 0.537 1.00 0.49 C ATOM 173 CG LEU A 13 0.466 7.390 1.905 1.00 0.58 C ATOM 174 CD1 LEU A 13 -0.740 8.273 2.246 1.00 1.46 C ATOM 175 CD2 LEU A 13 0.732 6.430 3.072 1.00 2.30 C ATOM 0 H LEU A 13 -0.000 3.846 1.841 1.00 0.32 H new ATOM 0 HA LEU A 13 -1.329 5.595 1.295 1.00 0.38 H new ATOM 0 HB2 LEU A 13 1.303 6.439 0.161 1.00 0.49 H new ATOM 0 HB3 LEU A 13 -0.125 7.399 -0.168 1.00 0.49 H new ATOM 0 HG LEU A 13 1.352 8.014 1.785 1.00 0.58 H new ATOM 0 HD11 LEU A 13 -0.584 8.742 3.217 1.00 1.46 H new ATOM 0 HD12 LEU A 13 -0.853 9.044 1.484 1.00 1.46 H new ATOM 0 HD13 LEU A 13 -1.641 7.661 2.279 1.00 1.46 H new ATOM 0 HD21 LEU A 13 0.828 6.999 3.997 1.00 2.30 H new ATOM 0 HD22 LEU A 13 -0.097 5.728 3.162 1.00 2.30 H new ATOM 0 HD23 LEU A 13 1.655 5.880 2.887 1.00 2.30 H new ATOM 187 N CYS A 14 -1.720 3.876 -0.957 1.00 0.39 N ATOM 188 CA CYS A 14 -2.506 3.436 -2.093 1.00 0.39 C ATOM 189 C CYS A 14 -3.452 2.306 -1.649 1.00 0.36 C ATOM 190 O CYS A 14 -3.147 1.563 -0.707 1.00 0.49 O ATOM 191 CB CYS A 14 -1.613 3.140 -3.313 1.00 0.45 C ATOM 192 SG CYS A 14 0.049 2.444 -3.121 1.00 1.07 S ATOM 0 H CYS A 14 -1.533 3.129 -0.288 1.00 0.39 H new ATOM 0 HA CYS A 14 -3.156 4.234 -2.452 1.00 0.39 H new ATOM 0 HB2 CYS A 14 -2.170 2.458 -3.956 1.00 0.45 H new ATOM 0 HB3 CYS A 14 -1.503 4.076 -3.860 1.00 0.45 H new ATOM 197 N LEU A 15 -4.648 2.271 -2.253 1.00 0.23 N ATOM 198 CA LEU A 15 -5.731 1.331 -2.014 1.00 0.24 C ATOM 199 C LEU A 15 -5.213 -0.079 -2.255 1.00 0.32 C ATOM 200 O LEU A 15 -4.937 -0.453 -3.396 1.00 0.69 O ATOM 201 CB LEU A 15 -6.964 1.666 -2.887 1.00 0.25 C ATOM 202 CG LEU A 15 -7.478 3.106 -2.716 1.00 0.29 C ATOM 203 CD1 LEU A 15 -8.777 3.286 -3.517 1.00 0.33 C ATOM 204 CD2 LEU A 15 -7.717 3.412 -1.234 1.00 0.31 C ATOM 0 H LEU A 15 -4.893 2.952 -2.972 1.00 0.23 H new ATOM 0 HA LEU A 15 -6.068 1.405 -0.980 1.00 0.24 H new ATOM 0 HB2 LEU A 15 -6.710 1.504 -3.934 1.00 0.25 H new ATOM 0 HB3 LEU A 15 -7.769 0.972 -2.643 1.00 0.25 H new ATOM 0 HG LEU A 15 -6.728 3.802 -3.092 1.00 0.29 H new ATOM 0 HD11 LEU A 15 -9.141 4.306 -3.396 1.00 0.33 H new ATOM 0 HD12 LEU A 15 -8.584 3.093 -4.572 1.00 0.33 H new ATOM 0 HD13 LEU A 15 -9.529 2.587 -3.152 1.00 0.33 H new ATOM 0 HD21 LEU A 15 -8.080 4.434 -1.128 1.00 0.31 H new ATOM 0 HD22 LEU A 15 -8.458 2.720 -0.834 1.00 0.31 H new ATOM 0 HD23 LEU A 15 -6.783 3.300 -0.684 1.00 0.31 H new ATOM 216 N CYS A 16 -5.051 -0.857 -1.180 1.00 0.41 N ATOM 217 CA CYS A 16 -4.439 -2.166 -1.346 1.00 0.39 C ATOM 218 C CYS A 16 -5.577 -3.170 -1.390 1.00 0.47 C ATOM 219 O CYS A 16 -5.830 -3.796 -2.417 1.00 0.62 O ATOM 220 CB CYS A 16 -3.427 -2.418 -0.234 1.00 0.35 C ATOM 221 SG CYS A 16 -2.428 -3.919 -0.404 1.00 0.38 S ATOM 0 H CYS A 16 -5.323 -0.613 -0.228 1.00 0.41 H new ATOM 0 HA CYS A 16 -3.865 -2.249 -2.269 1.00 0.39 H new ATOM 0 HB2 CYS A 16 -2.755 -1.561 -0.179 1.00 0.35 H new ATOM 0 HB3 CYS A 16 -3.962 -2.466 0.715 1.00 0.35 H new ATOM 226 N GLU A 17 -6.310 -3.256 -0.283 1.00 0.50 N ATOM 227 CA GLU A 17 -7.436 -4.147 -0.099 1.00 0.60 C ATOM 228 C GLU A 17 -8.734 -3.329 -0.060 1.00 0.50 C ATOM 229 O GLU A 17 -9.111 -2.750 0.960 1.00 0.53 O ATOM 230 CB GLU A 17 -7.201 -4.986 1.163 1.00 0.76 C ATOM 231 CG GLU A 17 -6.491 -4.216 2.292 1.00 2.00 C ATOM 232 CD GLU A 17 -6.590 -4.969 3.613 1.00 2.61 C ATOM 233 OE1 GLU A 17 -6.577 -6.218 3.564 1.00 2.83 O ATOM 234 OE2 GLU A 17 -6.675 -4.274 4.647 1.00 3.83 O ATOM 0 H GLU A 17 -6.123 -2.681 0.539 1.00 0.50 H new ATOM 0 HA GLU A 17 -7.535 -4.842 -0.933 1.00 0.60 H new ATOM 0 HB2 GLU A 17 -8.160 -5.351 1.531 1.00 0.76 H new ATOM 0 HB3 GLU A 17 -6.606 -5.861 0.902 1.00 0.76 H new ATOM 0 HG2 GLU A 17 -5.443 -4.067 2.032 1.00 2.00 H new ATOM 0 HG3 GLU A 17 -6.937 -3.227 2.399 1.00 2.00 H new ATOM 241 N GLY A 18 -9.435 -3.285 -1.195 1.00 0.59 N ATOM 242 CA GLY A 18 -10.683 -2.552 -1.309 1.00 0.66 C ATOM 243 C GLY A 18 -10.399 -1.053 -1.303 1.00 0.56 C ATOM 244 O GLY A 18 -9.366 -0.626 -1.808 1.00 0.47 O ATOM 0 H GLY A 18 -9.149 -3.756 -2.053 1.00 0.59 H new ATOM 0 HA2 GLY A 18 -11.198 -2.831 -2.228 1.00 0.66 H new ATOM 0 HA3 GLY A 18 -11.345 -2.810 -0.482 1.00 0.66 H new ATOM 248 N SER A 19 -11.307 -0.265 -0.715 1.00 0.63 N ATOM 249 CA SER A 19 -11.160 1.182 -0.593 1.00 0.61 C ATOM 250 C SER A 19 -10.272 1.537 0.605 1.00 0.59 C ATOM 251 O SER A 19 -10.039 2.713 0.853 1.00 0.64 O ATOM 252 CB SER A 19 -12.545 1.862 -0.472 1.00 0.73 C ATOM 253 OG SER A 19 -12.824 2.702 -1.583 1.00 1.02 O ATOM 0 H SER A 19 -12.171 -0.622 -0.308 1.00 0.63 H new ATOM 0 HA SER A 19 -10.676 1.555 -1.496 1.00 0.61 H new ATOM 0 HB2 SER A 19 -13.318 1.098 -0.392 1.00 0.73 H new ATOM 0 HB3 SER A 19 -12.581 2.450 0.445 1.00 0.73 H new ATOM 0 HG SER A 19 -13.707 3.111 -1.470 1.00 1.02 H new ATOM 259 N ASN A 20 -9.773 0.574 1.366 1.00 0.64 N ATOM 260 CA ASN A 20 -8.923 0.829 2.525 1.00 0.62 C ATOM 261 C ASN A 20 -7.504 1.040 2.006 1.00 0.39 C ATOM 262 O ASN A 20 -6.932 0.160 1.357 1.00 0.39 O ATOM 263 CB ASN A 20 -8.984 -0.313 3.550 1.00 0.80 C ATOM 264 CG ASN A 20 -10.396 -0.846 3.750 1.00 0.92 C ATOM 265 OD1 ASN A 20 -11.175 -0.279 4.514 1.00 1.62 O ATOM 266 ND2 ASN A 20 -10.745 -1.922 3.039 1.00 1.41 N ATOM 0 H ASN A 20 -9.947 -0.417 1.197 1.00 0.64 H new ATOM 0 HA ASN A 20 -9.273 1.715 3.055 1.00 0.62 H new ATOM 0 HB2 ASN A 20 -8.336 -1.126 3.222 1.00 0.80 H new ATOM 0 HB3 ASN A 20 -8.594 0.040 4.505 1.00 0.80 H new ATOM 0 HD21 ASN A 20 -11.688 -2.302 3.119 1.00 1.41 H new ATOM 0 HD22 ASN A 20 -10.068 -2.363 2.416 1.00 1.41 H new ATOM 273 N VAL A 21 -6.944 2.226 2.249 1.00 0.39 N ATOM 274 CA VAL A 21 -5.570 2.513 1.879 1.00 0.34 C ATOM 275 C VAL A 21 -4.605 1.705 2.752 1.00 0.39 C ATOM 276 O VAL A 21 -4.860 1.509 3.941 1.00 0.53 O ATOM 277 CB VAL A 21 -5.324 4.036 1.909 1.00 0.59 C ATOM 278 CG1 VAL A 21 -5.465 4.705 3.286 1.00 1.14 C ATOM 279 CG2 VAL A 21 -3.964 4.401 1.301 1.00 1.80 C ATOM 0 H VAL A 21 -7.428 3.001 2.702 1.00 0.39 H new ATOM 0 HA VAL A 21 -5.379 2.195 0.854 1.00 0.34 H new ATOM 0 HB VAL A 21 -6.133 4.436 1.298 1.00 0.59 H new ATOM 0 HG11 VAL A 21 -5.272 5.774 3.193 1.00 1.14 H new ATOM 0 HG12 VAL A 21 -6.476 4.551 3.664 1.00 1.14 H new ATOM 0 HG13 VAL A 21 -4.748 4.266 3.979 1.00 1.14 H new ATOM 0 HG21 VAL A 21 -3.826 5.482 1.340 1.00 1.80 H new ATOM 0 HG22 VAL A 21 -3.170 3.914 1.867 1.00 1.80 H new ATOM 0 HG23 VAL A 21 -3.928 4.068 0.264 1.00 1.80 H new ATOM 289 N CYS A 22 -3.459 1.300 2.193 1.00 0.32 N ATOM 290 CA CYS A 22 -2.387 0.766 3.023 1.00 0.29 C ATOM 291 C CYS A 22 -1.729 1.912 3.799 1.00 0.40 C ATOM 292 O CYS A 22 -0.899 2.661 3.274 1.00 0.51 O ATOM 293 CB CYS A 22 -1.392 -0.068 2.216 1.00 0.29 C ATOM 294 SG CYS A 22 -0.367 -1.165 3.239 1.00 0.31 S ATOM 0 H CYS A 22 -3.257 1.332 1.194 1.00 0.32 H new ATOM 0 HA CYS A 22 -2.809 0.069 3.747 1.00 0.29 H new ATOM 0 HB2 CYS A 22 -1.939 -0.669 1.489 1.00 0.29 H new ATOM 0 HB3 CYS A 22 -0.742 0.601 1.652 1.00 0.29 H new ATOM 299 N GLY A 23 -2.215 2.064 5.039 1.00 0.69 N ATOM 300 CA GLY A 23 -1.808 3.040 6.040 1.00 1.09 C ATOM 301 C GLY A 23 -0.295 3.080 6.260 1.00 0.87 C ATOM 302 O GLY A 23 0.427 2.130 5.962 1.00 0.62 O ATOM 0 H GLY A 23 -2.958 1.459 5.387 1.00 0.69 H new ATOM 0 HA2 GLY A 23 -2.151 4.029 5.735 1.00 1.09 H new ATOM 0 HA3 GLY A 23 -2.300 2.809 6.985 1.00 1.09 H new ATOM 306 N GLN A 24 0.197 4.210 6.776 1.00 1.01 N ATOM 307 CA GLN A 24 1.619 4.403 6.987 1.00 0.74 C ATOM 308 C GLN A 24 2.152 3.410 8.032 1.00 0.45 C ATOM 309 O GLN A 24 1.440 3.075 8.974 1.00 0.62 O ATOM 310 CB GLN A 24 1.890 5.864 7.379 1.00 0.92 C ATOM 311 CG GLN A 24 3.225 6.359 6.793 1.00 1.58 C ATOM 312 CD GLN A 24 3.036 7.446 5.742 1.00 2.47 C ATOM 313 OE1 GLN A 24 3.387 7.261 4.579 1.00 3.89 O ATOM 314 NE2 GLN A 24 2.477 8.583 6.151 1.00 3.06 N ATOM 0 H GLN A 24 -0.379 5.004 7.054 1.00 1.01 H new ATOM 0 HA GLN A 24 2.156 4.202 6.060 1.00 0.74 H new ATOM 0 HB2 GLN A 24 1.077 6.496 7.022 1.00 0.92 H new ATOM 0 HB3 GLN A 24 1.911 5.954 8.465 1.00 0.92 H new ATOM 0 HG2 GLN A 24 3.851 6.742 7.599 1.00 1.58 H new ATOM 0 HG3 GLN A 24 3.757 5.518 6.349 1.00 1.58 H new ATOM 0 HE21 GLN A 24 2.201 8.693 7.127 1.00 3.06 H new ATOM 0 HE22 GLN A 24 2.325 9.344 5.489 1.00 3.06 H new ATOM 323 N GLY A 25 3.392 2.937 7.858 1.00 0.35 N ATOM 324 CA GLY A 25 3.972 1.877 8.685 1.00 0.47 C ATOM 325 C GLY A 25 3.649 0.476 8.142 1.00 0.50 C ATOM 326 O GLY A 25 4.073 -0.529 8.718 1.00 0.76 O ATOM 0 H GLY A 25 4.023 3.282 7.135 1.00 0.35 H new ATOM 0 HA2 GLY A 25 5.053 2.006 8.733 1.00 0.47 H new ATOM 0 HA3 GLY A 25 3.595 1.966 9.704 1.00 0.47 H new ATOM 330 N ASN A 26 2.917 0.418 7.025 1.00 0.37 N ATOM 331 CA ASN A 26 2.507 -0.777 6.308 1.00 0.37 C ATOM 332 C ASN A 26 2.888 -0.615 4.826 1.00 0.29 C ATOM 333 O ASN A 26 3.121 0.515 4.382 1.00 0.48 O ATOM 334 CB ASN A 26 0.980 -0.966 6.437 1.00 0.49 C ATOM 335 CG ASN A 26 0.377 -0.812 7.839 1.00 0.69 C ATOM 336 OD1 ASN A 26 0.670 0.108 8.602 1.00 1.23 O ATOM 337 ND2 ASN A 26 -0.506 -1.750 8.197 1.00 1.44 N ATOM 0 H ASN A 26 2.576 1.267 6.573 1.00 0.37 H new ATOM 0 HA ASN A 26 3.005 -1.651 6.727 1.00 0.37 H new ATOM 0 HB2 ASN A 26 0.493 -0.248 5.777 1.00 0.49 H new ATOM 0 HB3 ASN A 26 0.729 -1.960 6.067 1.00 0.49 H new ATOM 0 HD21 ASN A 26 -0.948 -1.710 9.115 1.00 1.44 H new ATOM 0 HD22 ASN A 26 -0.737 -2.506 7.552 1.00 1.44 H new ATOM 344 N LYS A 27 2.957 -1.723 4.066 1.00 0.31 N ATOM 345 CA LYS A 27 3.205 -1.760 2.629 1.00 0.37 C ATOM 346 C LYS A 27 2.279 -2.750 1.927 1.00 0.28 C ATOM 347 O LYS A 27 1.853 -3.728 2.542 1.00 0.26 O ATOM 348 CB LYS A 27 4.639 -2.182 2.293 1.00 0.75 C ATOM 349 CG LYS A 27 5.657 -1.724 3.320 1.00 1.39 C ATOM 350 CD LYS A 27 7.124 -1.902 2.914 1.00 1.88 C ATOM 351 CE LYS A 27 7.569 -3.371 2.956 1.00 1.68 C ATOM 352 NZ LYS A 27 9.005 -3.506 2.638 1.00 2.71 N ATOM 0 H LYS A 27 2.835 -2.655 4.463 1.00 0.31 H new ATOM 0 HA LYS A 27 3.025 -0.742 2.283 1.00 0.37 H new ATOM 0 HB2 LYS A 27 4.680 -3.268 2.210 1.00 0.75 H new ATOM 0 HB3 LYS A 27 4.910 -1.777 1.318 1.00 0.75 H new ATOM 0 HG2 LYS A 27 5.482 -0.670 3.535 1.00 1.39 H new ATOM 0 HG3 LYS A 27 5.485 -2.271 4.247 1.00 1.39 H new ATOM 0 HD2 LYS A 27 7.270 -1.510 1.908 1.00 1.88 H new ATOM 0 HD3 LYS A 27 7.756 -1.315 3.580 1.00 1.88 H new ATOM 0 HE2 LYS A 27 7.373 -3.784 3.945 1.00 1.68 H new ATOM 0 HE3 LYS A 27 6.981 -3.952 2.246 1.00 1.68 H new ATOM 0 HZ1 LYS A 27 9.276 -4.509 2.674 1.00 2.71 H new ATOM 0 HZ2 LYS A 27 9.186 -3.133 1.684 1.00 2.71 H new ATOM 0 HZ3 LYS A 27 9.566 -2.971 3.331 1.00 2.71 H new ATOM 366 N CYS A 28 2.054 -2.550 0.623 1.00 0.35 N ATOM 367 CA CYS A 28 1.170 -3.383 -0.165 1.00 0.30 C ATOM 368 C CYS A 28 2.061 -4.288 -0.984 1.00 0.32 C ATOM 369 O CYS A 28 2.914 -3.797 -1.731 1.00 0.50 O ATOM 370 CB CYS A 28 0.280 -2.538 -1.074 1.00 0.40 C ATOM 371 SG CYS A 28 -0.989 -3.510 -1.928 1.00 0.45 S ATOM 0 H CYS A 28 2.489 -1.796 0.091 1.00 0.35 H new ATOM 0 HA CYS A 28 0.501 -3.957 0.477 1.00 0.30 H new ATOM 0 HB2 CYS A 28 -0.203 -1.762 -0.480 1.00 0.40 H new ATOM 0 HB3 CYS A 28 0.901 -2.033 -1.813 1.00 0.40 H new ATOM 376 N ILE A 29 1.937 -5.599 -0.797 1.00 0.31 N ATOM 377 CA ILE A 29 2.660 -6.536 -1.621 1.00 0.38 C ATOM 378 C ILE A 29 1.750 -6.787 -2.820 1.00 0.41 C ATOM 379 O ILE A 29 0.669 -7.363 -2.685 1.00 0.49 O ATOM 380 CB ILE A 29 3.062 -7.766 -0.792 1.00 0.45 C ATOM 381 CG1 ILE A 29 4.274 -7.431 0.098 1.00 0.62 C ATOM 382 CG2 ILE A 29 3.398 -8.969 -1.687 1.00 0.58 C ATOM 383 CD1 ILE A 29 4.175 -6.150 0.940 1.00 1.29 C ATOM 0 H ILE A 29 1.344 -6.025 -0.085 1.00 0.31 H new ATOM 0 HA ILE A 29 3.618 -6.175 -1.994 1.00 0.38 H new ATOM 0 HB ILE A 29 2.210 -8.035 -0.168 1.00 0.45 H new ATOM 0 HG12 ILE A 29 4.444 -8.270 0.773 1.00 0.62 H new ATOM 0 HG13 ILE A 29 5.154 -7.352 -0.540 1.00 0.62 H new ATOM 0 HG21 ILE A 29 3.677 -9.819 -1.064 1.00 0.58 H new ATOM 0 HG22 ILE A 29 2.527 -9.230 -2.288 1.00 0.58 H new ATOM 0 HG23 ILE A 29 4.228 -8.712 -2.345 1.00 0.58 H new ATOM 0 HD11 ILE A 29 5.088 -6.025 1.521 1.00 1.29 H new ATOM 0 HD12 ILE A 29 4.044 -5.291 0.282 1.00 1.29 H new ATOM 0 HD13 ILE A 29 3.322 -6.223 1.615 1.00 1.29 H new ATOM 395 N LEU A 30 2.164 -6.270 -3.980 1.00 0.48 N ATOM 396 CA LEU A 30 1.456 -6.517 -5.223 1.00 0.58 C ATOM 397 C LEU A 30 1.484 -8.020 -5.484 1.00 0.58 C ATOM 398 O LEU A 30 2.525 -8.655 -5.313 1.00 1.22 O ATOM 399 CB LEU A 30 2.093 -5.704 -6.363 1.00 0.79 C ATOM 400 CG LEU A 30 1.233 -4.505 -6.790 1.00 0.81 C ATOM 401 CD1 LEU A 30 0.033 -4.951 -7.635 1.00 1.98 C ATOM 402 CD2 LEU A 30 0.815 -3.603 -5.612 1.00 2.03 C ATOM 0 H LEU A 30 2.989 -5.677 -4.076 1.00 0.48 H new ATOM 0 HA LEU A 30 0.417 -6.194 -5.160 1.00 0.58 H new ATOM 0 HB2 LEU A 30 3.073 -5.348 -6.046 1.00 0.79 H new ATOM 0 HB3 LEU A 30 2.253 -6.355 -7.222 1.00 0.79 H new ATOM 0 HG LEU A 30 1.866 -3.881 -7.421 1.00 0.81 H new ATOM 0 HD11 LEU A 30 -0.555 -4.079 -7.921 1.00 1.98 H new ATOM 0 HD12 LEU A 30 0.388 -5.459 -8.532 1.00 1.98 H new ATOM 0 HD13 LEU A 30 -0.588 -5.633 -7.054 1.00 1.98 H new ATOM 0 HD21 LEU A 30 0.210 -2.776 -5.984 1.00 2.03 H new ATOM 0 HD22 LEU A 30 0.234 -4.185 -4.897 1.00 2.03 H new ATOM 0 HD23 LEU A 30 1.705 -3.209 -5.121 1.00 2.03 H new ATOM 488 N ASN A 37 -3.887 -7.930 -3.825 1.00 0.85 N ATOM 489 CA ASN A 37 -3.124 -6.934 -3.087 1.00 0.65 C ATOM 490 C ASN A 37 -3.208 -7.218 -1.582 1.00 0.61 C ATOM 491 O ASN A 37 -4.309 -7.357 -1.055 1.00 0.96 O ATOM 492 CB ASN A 37 -3.705 -5.546 -3.407 1.00 0.74 C ATOM 493 CG ASN A 37 -2.925 -4.743 -4.448 1.00 1.15 C ATOM 494 OD1 ASN A 37 -1.963 -5.224 -5.035 1.00 2.17 O ATOM 495 ND2 ASN A 37 -3.330 -3.501 -4.684 1.00 1.31 N ATOM 0 HA ASN A 37 -2.074 -6.970 -3.379 1.00 0.65 H new ATOM 0 HB2 ASN A 37 -4.729 -5.670 -3.759 1.00 0.74 H new ATOM 0 HB3 ASN A 37 -3.752 -4.967 -2.485 1.00 0.74 H new ATOM 0 HD21 ASN A 37 -2.837 -2.925 -5.367 1.00 1.31 H new ATOM 0 HD22 ASN A 37 -4.134 -3.123 -4.183 1.00 1.31 H new ATOM 502 N GLN A 38 -2.056 -7.303 -0.904 1.00 0.31 N ATOM 503 CA GLN A 38 -1.954 -7.638 0.516 1.00 0.27 C ATOM 504 C GLN A 38 -1.209 -6.536 1.272 1.00 0.22 C ATOM 505 O GLN A 38 -0.005 -6.376 1.082 1.00 0.35 O ATOM 506 CB GLN A 38 -1.257 -8.997 0.702 1.00 0.39 C ATOM 507 CG GLN A 38 -0.341 -9.411 -0.453 1.00 1.24 C ATOM 508 CD GLN A 38 0.511 -10.626 -0.109 1.00 1.75 C ATOM 509 OE1 GLN A 38 1.494 -10.512 0.617 1.00 2.27 O ATOM 510 NE2 GLN A 38 0.158 -11.798 -0.628 1.00 2.73 N ATOM 0 H GLN A 38 -1.150 -7.136 -1.341 1.00 0.31 H new ATOM 0 HA GLN A 38 -2.960 -7.714 0.928 1.00 0.27 H new ATOM 0 HB2 GLN A 38 -0.670 -8.966 1.620 1.00 0.39 H new ATOM 0 HB3 GLN A 38 -2.019 -9.765 0.837 1.00 0.39 H new ATOM 0 HG2 GLN A 38 -0.946 -9.632 -1.332 1.00 1.24 H new ATOM 0 HG3 GLN A 38 0.309 -8.576 -0.715 1.00 1.24 H new ATOM 0 HE21 GLN A 38 -0.664 -11.863 -1.228 1.00 2.73 H new ATOM 0 HE22 GLN A 38 0.709 -12.632 -0.426 1.00 2.73 H new ATOM 519 N CYS A 39 -1.912 -5.776 2.121 1.00 0.22 N ATOM 520 CA CYS A 39 -1.298 -4.715 2.916 1.00 0.19 C ATOM 521 C CYS A 39 -0.706 -5.317 4.189 1.00 0.25 C ATOM 522 O CYS A 39 -1.433 -5.567 5.147 1.00 0.33 O ATOM 523 CB CYS A 39 -2.322 -3.631 3.272 1.00 0.24 C ATOM 524 SG CYS A 39 -1.696 -2.328 4.366 1.00 0.25 S ATOM 0 H CYS A 39 -2.915 -5.881 2.273 1.00 0.22 H new ATOM 0 HA CYS A 39 -0.508 -4.249 2.328 1.00 0.19 H new ATOM 0 HB2 CYS A 39 -2.680 -3.172 2.351 1.00 0.24 H new ATOM 0 HB3 CYS A 39 -3.181 -4.104 3.747 1.00 0.24 H new ATOM 529 N VAL A 40 0.601 -5.580 4.192 1.00 0.35 N ATOM 530 CA VAL A 40 1.310 -6.143 5.334 1.00 0.44 C ATOM 531 C VAL A 40 2.039 -5.011 6.068 1.00 0.48 C ATOM 532 O VAL A 40 2.123 -3.894 5.566 1.00 0.50 O ATOM 533 CB VAL A 40 2.238 -7.288 4.868 1.00 0.57 C ATOM 534 CG1 VAL A 40 1.511 -8.227 3.882 1.00 0.66 C ATOM 535 CG2 VAL A 40 3.550 -6.757 4.262 1.00 0.58 C ATOM 0 H VAL A 40 1.203 -5.404 3.388 1.00 0.35 H new ATOM 0 HA VAL A 40 0.618 -6.593 6.046 1.00 0.44 H new ATOM 0 HB VAL A 40 2.503 -7.866 5.753 1.00 0.57 H new ATOM 0 HG11 VAL A 40 2.188 -9.023 3.571 1.00 0.66 H new ATOM 0 HG12 VAL A 40 0.639 -8.662 4.370 1.00 0.66 H new ATOM 0 HG13 VAL A 40 1.192 -7.660 3.008 1.00 0.66 H new ATOM 0 HG21 VAL A 40 4.171 -7.596 3.948 1.00 0.58 H new ATOM 0 HG22 VAL A 40 3.325 -6.130 3.400 1.00 0.58 H new ATOM 0 HG23 VAL A 40 4.084 -6.169 5.009 1.00 0.58 H new ATOM 545 N THR A 41 2.557 -5.265 7.267 1.00 0.62 N ATOM 546 CA THR A 41 3.304 -4.253 8.014 1.00 0.71 C ATOM 547 C THR A 41 4.636 -3.907 7.320 1.00 0.83 C ATOM 548 O THR A 41 5.048 -4.576 6.371 1.00 1.15 O ATOM 549 CB THR A 41 3.486 -4.712 9.469 1.00 1.05 C ATOM 550 OG1 THR A 41 4.117 -3.690 10.214 1.00 2.17 O ATOM 551 CG2 THR A 41 4.293 -6.013 9.573 1.00 2.56 C ATOM 0 H THR A 41 2.474 -6.163 7.744 1.00 0.62 H new ATOM 0 HA THR A 41 2.732 -3.325 8.031 1.00 0.71 H new ATOM 0 HB THR A 41 2.496 -4.914 9.877 1.00 1.05 H new ATOM 0 HG1 THR A 41 4.231 -3.984 11.142 1.00 2.17 H new ATOM 0 HG21 THR A 41 4.394 -6.296 10.621 1.00 2.56 H new ATOM 0 HG22 THR A 41 3.777 -6.806 9.032 1.00 2.56 H new ATOM 0 HG23 THR A 41 5.282 -5.863 9.141 1.00 2.56 H new ATOM 559 N GLY A 42 5.319 -2.868 7.805 1.00 0.80 N ATOM 560 CA GLY A 42 6.612 -2.415 7.318 1.00 1.05 C ATOM 561 C GLY A 42 6.454 -1.036 6.694 1.00 1.06 C ATOM 562 O GLY A 42 5.466 -0.769 6.025 1.00 2.27 O ATOM 0 H GLY A 42 4.968 -2.301 8.577 1.00 0.80 H new ATOM 0 HA2 GLY A 42 7.330 -2.377 8.137 1.00 1.05 H new ATOM 0 HA3 GLY A 42 7.004 -3.118 6.583 1.00 1.05 H new ATOM 566 N GLU A 43 7.414 -0.137 6.900 1.00 0.98 N ATOM 567 CA GLU A 43 7.293 1.222 6.405 1.00 0.79 C ATOM 568 C GLU A 43 7.590 1.233 4.899 1.00 0.91 C ATOM 569 O GLU A 43 8.705 0.907 4.492 1.00 1.61 O ATOM 570 CB GLU A 43 8.225 2.126 7.231 1.00 0.97 C ATOM 571 CG GLU A 43 7.612 3.500 7.546 1.00 1.81 C ATOM 572 CD GLU A 43 8.174 4.038 8.857 1.00 2.36 C ATOM 573 OE1 GLU A 43 9.409 4.214 8.910 1.00 2.84 O ATOM 574 OE2 GLU A 43 7.363 4.215 9.790 1.00 3.73 O ATOM 0 H GLU A 43 8.279 -0.329 7.405 1.00 0.98 H new ATOM 0 HA GLU A 43 6.283 1.613 6.523 1.00 0.79 H new ATOM 0 HB2 GLU A 43 8.474 1.623 8.166 1.00 0.97 H new ATOM 0 HB3 GLU A 43 9.159 2.268 6.687 1.00 0.97 H new ATOM 0 HG2 GLU A 43 7.827 4.197 6.736 1.00 1.81 H new ATOM 0 HG3 GLU A 43 6.527 3.416 7.614 1.00 1.81 H new ATOM 581 N GLY A 44 6.581 1.519 4.069 1.00 0.65 N ATOM 582 CA GLY A 44 6.690 1.522 2.612 1.00 0.72 C ATOM 583 C GLY A 44 6.780 2.939 2.061 1.00 0.72 C ATOM 584 O GLY A 44 6.665 3.906 2.814 1.00 0.72 O ATOM 0 H GLY A 44 5.647 1.760 4.402 1.00 0.65 H new ATOM 0 HA2 GLY A 44 7.572 0.957 2.311 1.00 0.72 H new ATOM 0 HA3 GLY A 44 5.826 1.017 2.181 1.00 0.72 H new ATOM 588 N THR A 45 6.992 3.053 0.746 1.00 0.78 N ATOM 589 CA THR A 45 7.131 4.345 0.079 1.00 0.82 C ATOM 590 C THR A 45 5.766 4.773 -0.477 1.00 0.72 C ATOM 591 O THR A 45 5.045 3.925 -1.015 1.00 0.64 O ATOM 592 CB THR A 45 8.233 4.256 -0.998 1.00 0.96 C ATOM 593 OG1 THR A 45 8.764 5.545 -1.217 1.00 2.30 O ATOM 594 CG2 THR A 45 7.784 3.650 -2.337 1.00 1.42 C ATOM 0 H THR A 45 7.071 2.253 0.118 1.00 0.78 H new ATOM 0 HA THR A 45 7.446 5.117 0.781 1.00 0.82 H new ATOM 0 HB THR A 45 8.983 3.569 -0.606 1.00 0.96 H new ATOM 0 HG1 THR A 45 9.466 5.498 -1.899 1.00 2.30 H new ATOM 0 HG21 THR A 45 8.627 3.630 -3.028 1.00 1.42 H new ATOM 0 HG22 THR A 45 7.424 2.634 -2.174 1.00 1.42 H new ATOM 0 HG23 THR A 45 6.982 4.256 -2.760 1.00 1.42 H new ATOM 602 N PRO A 46 5.381 6.057 -0.351 1.00 0.81 N ATOM 603 CA PRO A 46 4.099 6.524 -0.844 1.00 0.81 C ATOM 604 C PRO A 46 4.112 6.538 -2.367 1.00 0.75 C ATOM 605 O PRO A 46 5.137 6.860 -2.963 1.00 0.86 O ATOM 606 CB PRO A 46 3.892 7.919 -0.246 1.00 1.00 C ATOM 607 CG PRO A 46 5.314 8.427 0.029 1.00 1.10 C ATOM 608 CD PRO A 46 6.126 7.143 0.273 1.00 0.98 C ATOM 0 HA PRO A 46 3.275 5.873 -0.551 1.00 0.81 H new ATOM 0 HB2 PRO A 46 3.362 8.574 -0.938 1.00 1.00 H new ATOM 0 HB3 PRO A 46 3.301 7.876 0.669 1.00 1.00 H new ATOM 0 HG2 PRO A 46 5.706 8.993 -0.816 1.00 1.10 H new ATOM 0 HG3 PRO A 46 5.341 9.088 0.896 1.00 1.10 H new ATOM 0 HD2 PRO A 46 7.123 7.227 -0.158 1.00 0.98 H new ATOM 0 HD3 PRO A 46 6.254 6.962 1.340 1.00 0.98 H new ATOM 616 N LYS A 47 2.987 6.174 -2.992 1.00 0.66 N ATOM 617 CA LYS A 47 2.893 6.106 -4.445 1.00 0.58 C ATOM 618 C LYS A 47 3.392 7.402 -5.110 1.00 0.55 C ATOM 619 O LYS A 47 2.709 8.422 -5.016 1.00 0.85 O ATOM 620 CB LYS A 47 1.470 5.722 -4.879 1.00 0.69 C ATOM 621 CG LYS A 47 1.439 5.537 -6.402 1.00 0.93 C ATOM 622 CD LYS A 47 0.440 4.467 -6.865 1.00 0.76 C ATOM 623 CE LYS A 47 0.781 4.074 -8.309 1.00 1.51 C ATOM 624 NZ LYS A 47 2.016 3.261 -8.391 1.00 3.29 N ATOM 0 H LYS A 47 2.127 5.921 -2.506 1.00 0.66 H new ATOM 0 HA LYS A 47 3.558 5.316 -4.794 1.00 0.58 H new ATOM 0 HB2 LYS A 47 1.162 4.802 -4.383 1.00 0.69 H new ATOM 0 HB3 LYS A 47 0.764 6.497 -4.580 1.00 0.69 H new ATOM 0 HG2 LYS A 47 1.186 6.488 -6.871 1.00 0.93 H new ATOM 0 HG3 LYS A 47 2.437 5.267 -6.748 1.00 0.93 H new ATOM 0 HD2 LYS A 47 0.490 3.595 -6.213 1.00 0.76 H new ATOM 0 HD3 LYS A 47 -0.579 4.850 -6.807 1.00 0.76 H new ATOM 0 HE2 LYS A 47 -0.050 3.513 -8.737 1.00 1.51 H new ATOM 0 HE3 LYS A 47 0.901 4.975 -8.910 1.00 1.51 H new ATOM 0 HZ1 LYS A 47 1.876 2.485 -9.069 1.00 3.29 H new ATOM 0 HZ2 LYS A 47 2.805 3.860 -8.707 1.00 3.29 H new ATOM 0 HZ3 LYS A 47 2.235 2.867 -7.454 1.00 3.29 H new