USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=9 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= 0.423 USER MOD Set 1.2: A 11 GLN : amide:sc= 0.913 K(o=1.3,f=-11!) USER MOD Set 2.1: A 4 THR OG1 : rot -123:sc= 1.01 USER MOD Set 2.2: A 47 LYS NZ :NH3+ 168:sc= 1.28 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.563 USER MOD Single : A 12 ASN : amide:sc= -1.08 K(o=-1.1,f=-3!) USER MOD Single : A 19 SER OG : rot -46:sc= 0.547 USER MOD Single : A 20 ASN : amide:sc= -0.33 K(o=-0.33,f=-2.9!) USER MOD Single : A 24 GLN : amide:sc= 0.929 K(o=0.93,f=-0.24) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= 1.28 (180deg=1.24) USER MOD Single : A 37 ASN : amide:sc= 0.436 K(o=0.44,f=-4.1!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 3 -8.148 8.632 -2.845 1.00 0.90 N ATOM 34 CA TYR A 3 -7.012 7.718 -2.883 1.00 0.75 C ATOM 35 C TYR A 3 -7.041 6.901 -4.179 1.00 0.71 C ATOM 36 O TYR A 3 -8.019 6.978 -4.921 1.00 0.81 O ATOM 37 CB TYR A 3 -7.050 6.818 -1.644 1.00 0.88 C ATOM 38 CG TYR A 3 -6.317 7.388 -0.450 1.00 0.63 C ATOM 39 CD1 TYR A 3 -4.910 7.351 -0.437 1.00 0.92 C ATOM 40 CD2 TYR A 3 -7.018 7.902 0.657 1.00 0.96 C ATOM 41 CE1 TYR A 3 -4.205 7.826 0.678 1.00 1.29 C ATOM 42 CE2 TYR A 3 -6.310 8.367 1.780 1.00 1.16 C ATOM 43 CZ TYR A 3 -4.905 8.324 1.787 1.00 1.29 C ATOM 44 OH TYR A 3 -4.212 8.691 2.901 1.00 1.86 O ATOM 0 HA TYR A 3 -6.078 8.279 -2.871 1.00 0.75 H new ATOM 0 HB2 TYR A 3 -8.089 6.639 -1.369 1.00 0.88 H new ATOM 0 HB3 TYR A 3 -6.616 5.850 -1.896 1.00 0.88 H new ATOM 0 HD1 TYR A 3 -4.373 6.956 -1.287 1.00 0.92 H new ATOM 0 HD2 TYR A 3 -8.097 7.939 0.644 1.00 0.96 H new ATOM 0 HE1 TYR A 3 -3.125 7.809 0.683 1.00 1.29 H new ATOM 0 HE2 TYR A 3 -6.844 8.756 2.634 1.00 1.16 H new ATOM 0 HH TYR A 3 -4.837 9.017 3.582 1.00 1.86 H new ATOM 54 N THR A 4 -5.964 6.154 -4.461 1.00 0.73 N ATOM 55 CA THR A 4 -5.783 5.360 -5.681 1.00 0.72 C ATOM 56 C THR A 4 -5.015 4.078 -5.341 1.00 0.60 C ATOM 57 O THR A 4 -4.437 4.022 -4.256 1.00 0.57 O ATOM 58 CB THR A 4 -5.012 6.179 -6.739 1.00 0.96 C ATOM 59 OG1 THR A 4 -3.690 6.467 -6.290 1.00 0.99 O ATOM 60 CG2 THR A 4 -5.712 7.505 -7.062 1.00 1.22 C ATOM 0 H THR A 4 -5.170 6.085 -3.824 1.00 0.73 H new ATOM 0 HA THR A 4 -6.759 5.098 -6.091 1.00 0.72 H new ATOM 0 HB THR A 4 -4.980 5.567 -7.640 1.00 0.96 H new ATOM 0 HG1 THR A 4 -3.547 7.437 -6.293 1.00 0.99 H new ATOM 0 HG21 THR A 4 -5.135 8.048 -7.810 1.00 1.22 H new ATOM 0 HG22 THR A 4 -6.711 7.304 -7.449 1.00 1.22 H new ATOM 0 HG23 THR A 4 -5.788 8.106 -6.156 1.00 1.22 H new ATOM 68 N ASP A 5 -4.988 3.083 -6.241 1.00 0.61 N ATOM 69 CA ASP A 5 -4.410 1.769 -5.966 1.00 0.52 C ATOM 70 C ASP A 5 -2.897 1.769 -6.113 1.00 0.43 C ATOM 71 O ASP A 5 -2.348 2.724 -6.659 1.00 0.49 O ATOM 72 CB ASP A 5 -4.995 0.710 -6.903 1.00 0.59 C ATOM 73 CG ASP A 5 -6.426 0.353 -6.527 1.00 0.73 C ATOM 74 OD1 ASP A 5 -7.280 1.251 -6.707 1.00 2.34 O ATOM 75 OD2 ASP A 5 -6.635 -0.796 -6.085 1.00 1.56 O ATOM 0 H ASP A 5 -5.370 3.173 -7.183 1.00 0.61 H new ATOM 0 HA ASP A 5 -4.661 1.531 -4.932 1.00 0.52 H new ATOM 0 HB2 ASP A 5 -4.969 1.078 -7.929 1.00 0.59 H new ATOM 0 HB3 ASP A 5 -4.376 -0.187 -6.870 1.00 0.59 H new ATOM 80 N CYS A 6 -2.208 0.716 -5.629 1.00 0.42 N ATOM 81 CA CYS A 6 -0.745 0.719 -5.672 1.00 0.44 C ATOM 82 C CYS A 6 -0.306 0.138 -7.012 1.00 0.45 C ATOM 83 O CYS A 6 -1.067 -0.576 -7.663 1.00 0.57 O ATOM 84 CB CYS A 6 -0.075 -0.017 -4.500 1.00 0.49 C ATOM 85 SG CYS A 6 -0.070 0.723 -2.833 1.00 0.97 S ATOM 0 H CYS A 6 -2.629 -0.117 -5.219 1.00 0.42 H new ATOM 0 HA CYS A 6 -0.414 1.752 -5.568 1.00 0.44 H new ATOM 0 HB2 CYS A 6 -0.551 -0.994 -4.418 1.00 0.49 H new ATOM 0 HB3 CYS A 6 0.964 -0.191 -4.779 1.00 0.49 H new ATOM 90 N THR A 7 0.915 0.464 -7.436 1.00 0.48 N ATOM 91 CA THR A 7 1.450 0.082 -8.733 1.00 0.60 C ATOM 92 C THR A 7 2.439 -1.077 -8.595 1.00 0.45 C ATOM 93 O THR A 7 2.451 -1.968 -9.441 1.00 0.94 O ATOM 94 CB THR A 7 2.056 1.323 -9.406 1.00 1.04 C ATOM 95 OG1 THR A 7 3.034 1.934 -8.580 1.00 1.29 O ATOM 96 CG2 THR A 7 0.944 2.343 -9.681 1.00 1.38 C ATOM 0 H THR A 7 1.568 1.011 -6.874 1.00 0.48 H new ATOM 0 HA THR A 7 0.653 -0.289 -9.377 1.00 0.60 H new ATOM 0 HB THR A 7 2.531 1.005 -10.334 1.00 1.04 H new ATOM 0 HG1 THR A 7 3.402 2.720 -9.035 1.00 1.29 H new ATOM 0 HG21 THR A 7 1.370 3.225 -10.159 1.00 1.38 H new ATOM 0 HG22 THR A 7 0.197 1.899 -10.339 1.00 1.38 H new ATOM 0 HG23 THR A 7 0.474 2.631 -8.741 1.00 1.38 H new ATOM 104 N GLU A 8 3.265 -1.072 -7.543 1.00 0.39 N ATOM 105 CA GLU A 8 4.326 -2.049 -7.327 1.00 0.39 C ATOM 106 C GLU A 8 4.295 -2.552 -5.879 1.00 0.33 C ATOM 107 O GLU A 8 3.708 -1.919 -5.000 1.00 0.36 O ATOM 108 CB GLU A 8 5.682 -1.417 -7.688 1.00 0.65 C ATOM 109 CG GLU A 8 5.867 -0.075 -6.974 1.00 0.90 C ATOM 110 CD GLU A 8 7.231 0.553 -7.211 1.00 1.57 C ATOM 111 OE1 GLU A 8 7.472 0.943 -8.371 1.00 2.59 O ATOM 112 OE2 GLU A 8 7.986 0.657 -6.221 1.00 2.31 O ATOM 0 H GLU A 8 3.209 -0.371 -6.804 1.00 0.39 H new ATOM 0 HA GLU A 8 4.173 -2.914 -7.973 1.00 0.39 H new ATOM 0 HB2 GLU A 8 6.489 -2.095 -7.411 1.00 0.65 H new ATOM 0 HB3 GLU A 8 5.744 -1.271 -8.766 1.00 0.65 H new ATOM 0 HG2 GLU A 8 5.094 0.616 -7.310 1.00 0.90 H new ATOM 0 HG3 GLU A 8 5.723 -0.219 -5.903 1.00 0.90 H new ATOM 119 N SER A 9 4.923 -3.704 -5.625 1.00 0.34 N ATOM 120 CA SER A 9 5.015 -4.257 -4.285 1.00 0.29 C ATOM 121 C SER A 9 5.942 -3.420 -3.413 1.00 0.27 C ATOM 122 O SER A 9 6.896 -2.812 -3.880 1.00 0.37 O ATOM 123 CB SER A 9 5.479 -5.717 -4.324 1.00 0.35 C ATOM 124 OG SER A 9 4.351 -6.531 -4.554 1.00 0.40 O ATOM 0 H SER A 9 5.377 -4.270 -6.342 1.00 0.34 H new ATOM 0 HA SER A 9 4.019 -4.231 -3.844 1.00 0.29 H new ATOM 0 HB2 SER A 9 6.218 -5.860 -5.112 1.00 0.35 H new ATOM 0 HB3 SER A 9 5.959 -5.989 -3.384 1.00 0.35 H new ATOM 0 HG SER A 9 4.627 -7.471 -4.584 1.00 0.40 H new ATOM 130 N GLY A 10 5.650 -3.427 -2.115 1.00 0.28 N ATOM 131 CA GLY A 10 6.384 -2.712 -1.089 1.00 0.30 C ATOM 132 C GLY A 10 6.084 -1.207 -1.067 1.00 0.29 C ATOM 133 O GLY A 10 6.751 -0.456 -0.350 1.00 0.39 O ATOM 0 H GLY A 10 4.862 -3.955 -1.740 1.00 0.28 H new ATOM 0 HA2 GLY A 10 6.142 -3.138 -0.115 1.00 0.30 H new ATOM 0 HA3 GLY A 10 7.452 -2.860 -1.246 1.00 0.30 H new ATOM 137 N GLN A 11 5.062 -0.762 -1.803 1.00 0.40 N ATOM 138 CA GLN A 11 4.581 0.611 -1.732 1.00 0.32 C ATOM 139 C GLN A 11 3.741 0.812 -0.470 1.00 0.39 C ATOM 140 O GLN A 11 3.529 -0.124 0.297 1.00 0.95 O ATOM 141 CB GLN A 11 3.762 0.944 -2.990 1.00 0.56 C ATOM 142 CG GLN A 11 4.632 1.649 -4.032 1.00 0.91 C ATOM 143 CD GLN A 11 3.888 1.858 -5.347 1.00 1.16 C ATOM 144 OE1 GLN A 11 2.923 1.164 -5.655 1.00 2.65 O ATOM 145 NE2 GLN A 11 4.320 2.816 -6.156 1.00 1.04 N ATOM 0 H GLN A 11 4.548 -1.346 -2.463 1.00 0.40 H new ATOM 0 HA GLN A 11 5.435 1.287 -1.685 1.00 0.32 H new ATOM 0 HB2 GLN A 11 3.349 0.029 -3.414 1.00 0.56 H new ATOM 0 HB3 GLN A 11 2.919 1.581 -2.723 1.00 0.56 H new ATOM 0 HG2 GLN A 11 4.957 2.613 -3.641 1.00 0.91 H new ATOM 0 HG3 GLN A 11 5.531 1.060 -4.213 1.00 0.91 H new ATOM 0 HE21 GLN A 11 5.123 3.386 -5.889 1.00 1.04 H new ATOM 0 HE22 GLN A 11 3.850 2.983 -7.045 1.00 1.04 H new ATOM 154 N ASN A 12 3.234 2.028 -0.272 1.00 0.28 N ATOM 155 CA ASN A 12 2.194 2.363 0.686 1.00 0.32 C ATOM 156 C ASN A 12 1.534 3.668 0.231 1.00 0.29 C ATOM 157 O ASN A 12 1.859 4.199 -0.832 1.00 0.31 O ATOM 158 CB ASN A 12 2.760 2.405 2.120 1.00 0.41 C ATOM 159 CG ASN A 12 3.705 3.561 2.417 1.00 0.48 C ATOM 160 OD1 ASN A 12 3.973 4.412 1.577 1.00 0.73 O ATOM 161 ND2 ASN A 12 4.233 3.583 3.635 1.00 0.69 N ATOM 0 H ASN A 12 3.555 2.839 -0.801 1.00 0.28 H new ATOM 0 HA ASN A 12 1.422 1.594 0.717 1.00 0.32 H new ATOM 0 HB2 ASN A 12 1.926 2.451 2.820 1.00 0.41 H new ATOM 0 HB3 ASN A 12 3.286 1.470 2.312 1.00 0.41 H new ATOM 0 HD21 ASN A 12 4.883 4.324 3.896 1.00 0.69 H new ATOM 0 HD22 ASN A 12 3.988 2.859 4.310 1.00 0.69 H new ATOM 168 N LEU A 13 0.591 4.178 1.026 1.00 0.34 N ATOM 169 CA LEU A 13 -0.096 5.449 0.805 1.00 0.47 C ATOM 170 C LEU A 13 -0.995 5.391 -0.438 1.00 0.48 C ATOM 171 O LEU A 13 -1.158 6.357 -1.177 1.00 0.60 O ATOM 172 CB LEU A 13 0.914 6.608 0.761 1.00 0.58 C ATOM 173 CG LEU A 13 0.360 7.852 1.475 1.00 0.67 C ATOM 174 CD1 LEU A 13 0.572 7.736 2.991 1.00 1.67 C ATOM 175 CD2 LEU A 13 1.073 9.109 0.978 1.00 2.65 C ATOM 0 H LEU A 13 0.275 3.700 1.870 1.00 0.34 H new ATOM 0 HA LEU A 13 -0.760 5.638 1.648 1.00 0.47 H new ATOM 0 HB2 LEU A 13 1.847 6.300 1.233 1.00 0.58 H new ATOM 0 HB3 LEU A 13 1.146 6.853 -0.275 1.00 0.58 H new ATOM 0 HG LEU A 13 -0.706 7.921 1.256 1.00 0.67 H new ATOM 0 HD11 LEU A 13 0.175 8.624 3.483 1.00 1.67 H new ATOM 0 HD12 LEU A 13 0.054 6.852 3.364 1.00 1.67 H new ATOM 0 HD13 LEU A 13 1.638 7.649 3.204 1.00 1.67 H new ATOM 0 HD21 LEU A 13 0.671 9.982 1.492 1.00 2.65 H new ATOM 0 HD22 LEU A 13 2.140 9.027 1.183 1.00 2.65 H new ATOM 0 HD23 LEU A 13 0.917 9.216 -0.095 1.00 2.65 H new ATOM 187 N CYS A 14 -1.596 4.221 -0.639 1.00 0.47 N ATOM 188 CA CYS A 14 -2.464 3.828 -1.732 1.00 0.47 C ATOM 189 C CYS A 14 -3.347 2.678 -1.244 1.00 0.48 C ATOM 190 O CYS A 14 -3.050 2.044 -0.228 1.00 0.55 O ATOM 191 CB CYS A 14 -1.676 3.506 -3.026 1.00 0.53 C ATOM 192 SG CYS A 14 -0.005 2.766 -3.004 1.00 1.17 S ATOM 0 H CYS A 14 -1.472 3.457 0.025 1.00 0.47 H new ATOM 0 HA CYS A 14 -3.105 4.661 -2.019 1.00 0.47 H new ATOM 0 HB2 CYS A 14 -2.304 2.838 -3.615 1.00 0.53 H new ATOM 0 HB3 CYS A 14 -1.595 4.440 -3.582 1.00 0.53 H new ATOM 197 N LEU A 15 -4.473 2.477 -1.929 1.00 0.46 N ATOM 198 CA LEU A 15 -5.420 1.407 -1.669 1.00 0.47 C ATOM 199 C LEU A 15 -4.737 0.120 -2.094 1.00 0.52 C ATOM 200 O LEU A 15 -4.354 -0.035 -3.250 1.00 0.56 O ATOM 201 CB LEU A 15 -6.742 1.652 -2.420 1.00 0.49 C ATOM 202 CG LEU A 15 -7.322 3.057 -2.169 1.00 0.52 C ATOM 203 CD1 LEU A 15 -8.601 3.288 -2.971 1.00 0.52 C ATOM 204 CD2 LEU A 15 -7.653 3.289 -0.695 1.00 0.52 C ATOM 0 H LEU A 15 -4.755 3.077 -2.704 1.00 0.46 H new ATOM 0 HA LEU A 15 -5.691 1.354 -0.615 1.00 0.47 H new ATOM 0 HB2 LEU A 15 -6.577 1.518 -3.489 1.00 0.49 H new ATOM 0 HB3 LEU A 15 -7.472 0.903 -2.114 1.00 0.49 H new ATOM 0 HG LEU A 15 -6.546 3.754 -2.485 1.00 0.52 H new ATOM 0 HD11 LEU A 15 -8.981 4.289 -2.769 1.00 0.52 H new ATOM 0 HD12 LEU A 15 -8.386 3.190 -4.035 1.00 0.52 H new ATOM 0 HD13 LEU A 15 -9.350 2.550 -2.682 1.00 0.52 H new ATOM 0 HD21 LEU A 15 -8.059 4.292 -0.567 1.00 0.52 H new ATOM 0 HD22 LEU A 15 -8.389 2.555 -0.368 1.00 0.52 H new ATOM 0 HD23 LEU A 15 -6.747 3.185 -0.098 1.00 0.52 H new ATOM 216 N CYS A 16 -4.493 -0.776 -1.144 1.00 0.80 N ATOM 217 CA CYS A 16 -3.789 -1.999 -1.476 1.00 0.82 C ATOM 218 C CYS A 16 -4.827 -3.076 -1.743 1.00 0.96 C ATOM 219 O CYS A 16 -4.946 -3.559 -2.865 1.00 1.30 O ATOM 220 CB CYS A 16 -2.845 -2.394 -0.353 1.00 0.62 C ATOM 221 SG CYS A 16 -1.820 -3.811 -0.776 1.00 0.68 S ATOM 0 H CYS A 16 -4.765 -0.680 -0.166 1.00 0.80 H new ATOM 0 HA CYS A 16 -3.175 -1.859 -2.365 1.00 0.82 H new ATOM 0 HB2 CYS A 16 -2.204 -1.547 -0.107 1.00 0.62 H new ATOM 0 HB3 CYS A 16 -3.425 -2.624 0.540 1.00 0.62 H new ATOM 226 N GLU A 17 -5.589 -3.425 -0.704 1.00 0.89 N ATOM 227 CA GLU A 17 -6.597 -4.468 -0.717 1.00 1.23 C ATOM 228 C GLU A 17 -7.975 -3.799 -0.637 1.00 0.99 C ATOM 229 O GLU A 17 -8.269 -3.051 0.297 1.00 1.05 O ATOM 230 CB GLU A 17 -6.326 -5.472 0.416 1.00 1.67 C ATOM 231 CG GLU A 17 -5.926 -4.814 1.746 1.00 1.51 C ATOM 232 CD GLU A 17 -5.672 -5.830 2.850 1.00 1.90 C ATOM 233 OE1 GLU A 17 -4.653 -6.535 2.727 1.00 2.80 O ATOM 234 OE2 GLU A 17 -6.497 -5.892 3.782 1.00 2.77 O ATOM 0 H GLU A 17 -5.511 -2.965 0.203 1.00 0.89 H new ATOM 0 HA GLU A 17 -6.566 -5.049 -1.639 1.00 1.23 H new ATOM 0 HB2 GLU A 17 -7.219 -6.076 0.575 1.00 1.67 H new ATOM 0 HB3 GLU A 17 -5.533 -6.151 0.105 1.00 1.67 H new ATOM 0 HG2 GLU A 17 -5.028 -4.215 1.595 1.00 1.51 H new ATOM 0 HG3 GLU A 17 -6.715 -4.131 2.061 1.00 1.51 H new ATOM 241 N GLY A 18 -8.812 -4.028 -1.651 1.00 0.82 N ATOM 242 CA GLY A 18 -10.121 -3.401 -1.755 1.00 0.72 C ATOM 243 C GLY A 18 -9.995 -1.886 -1.646 1.00 0.65 C ATOM 244 O GLY A 18 -9.181 -1.282 -2.334 1.00 0.64 O ATOM 0 H GLY A 18 -8.595 -4.657 -2.424 1.00 0.82 H new ATOM 0 HA2 GLY A 18 -10.584 -3.666 -2.706 1.00 0.72 H new ATOM 0 HA3 GLY A 18 -10.774 -3.776 -0.967 1.00 0.72 H new ATOM 248 N SER A 19 -10.783 -1.279 -0.759 1.00 0.77 N ATOM 249 CA SER A 19 -10.747 0.152 -0.511 1.00 0.77 C ATOM 250 C SER A 19 -9.905 0.480 0.727 1.00 0.81 C ATOM 251 O SER A 19 -10.035 1.576 1.277 1.00 0.91 O ATOM 252 CB SER A 19 -12.180 0.662 -0.319 1.00 0.87 C ATOM 253 OG SER A 19 -12.205 2.079 -0.346 1.00 1.00 O ATOM 0 H SER A 19 -11.468 -1.776 -0.190 1.00 0.77 H new ATOM 0 HA SER A 19 -10.286 0.644 -1.367 1.00 0.77 H new ATOM 0 HB2 SER A 19 -12.823 0.265 -1.105 1.00 0.87 H new ATOM 0 HB3 SER A 19 -12.577 0.302 0.630 1.00 0.87 H new ATOM 0 HG SER A 19 -11.481 2.430 0.214 1.00 1.00 H new ATOM 259 N ASN A 20 -9.088 -0.461 1.202 1.00 0.89 N ATOM 260 CA ASN A 20 -8.370 -0.316 2.460 1.00 0.96 C ATOM 261 C ASN A 20 -7.041 0.380 2.174 1.00 0.67 C ATOM 262 O ASN A 20 -6.208 -0.124 1.413 1.00 0.60 O ATOM 263 CB ASN A 20 -8.139 -1.667 3.147 1.00 1.23 C ATOM 264 CG ASN A 20 -9.392 -2.530 3.335 1.00 1.60 C ATOM 265 OD1 ASN A 20 -10.426 -2.335 2.699 1.00 2.28 O ATOM 266 ND2 ASN A 20 -9.324 -3.501 4.238 1.00 2.15 N ATOM 0 H ASN A 20 -8.908 -1.343 0.723 1.00 0.89 H new ATOM 0 HA ASN A 20 -8.970 0.281 3.146 1.00 0.96 H new ATOM 0 HB2 ASN A 20 -7.413 -2.233 2.564 1.00 1.23 H new ATOM 0 HB3 ASN A 20 -7.692 -1.487 4.125 1.00 1.23 H new ATOM 0 HD21 ASN A 20 -10.135 -4.095 4.410 1.00 2.15 H new ATOM 0 HD22 ASN A 20 -8.461 -3.653 4.759 1.00 2.15 H new ATOM 273 N VAL A 21 -6.862 1.558 2.767 1.00 0.71 N ATOM 274 CA VAL A 21 -5.716 2.417 2.528 1.00 0.58 C ATOM 275 C VAL A 21 -4.507 1.937 3.328 1.00 0.48 C ATOM 276 O VAL A 21 -4.522 1.924 4.558 1.00 0.60 O ATOM 277 CB VAL A 21 -6.091 3.887 2.773 1.00 0.89 C ATOM 278 CG1 VAL A 21 -6.435 4.227 4.231 1.00 2.07 C ATOM 279 CG2 VAL A 21 -4.963 4.796 2.284 1.00 1.55 C ATOM 0 H VAL A 21 -7.525 1.945 3.439 1.00 0.71 H new ATOM 0 HA VAL A 21 -5.418 2.354 1.481 1.00 0.58 H new ATOM 0 HB VAL A 21 -7.006 4.057 2.206 1.00 0.89 H new ATOM 0 HG11 VAL A 21 -6.687 5.285 4.308 1.00 2.07 H new ATOM 0 HG12 VAL A 21 -7.286 3.627 4.553 1.00 2.07 H new ATOM 0 HG13 VAL A 21 -5.577 4.011 4.867 1.00 2.07 H new ATOM 0 HG21 VAL A 21 -5.233 5.837 2.460 1.00 1.55 H new ATOM 0 HG22 VAL A 21 -4.047 4.562 2.826 1.00 1.55 H new ATOM 0 HG23 VAL A 21 -4.804 4.637 1.217 1.00 1.55 H new ATOM 289 N CYS A 22 -3.447 1.525 2.631 1.00 0.38 N ATOM 290 CA CYS A 22 -2.272 0.953 3.268 1.00 0.31 C ATOM 291 C CYS A 22 -1.301 2.084 3.588 1.00 0.46 C ATOM 292 O CYS A 22 -0.388 2.331 2.812 1.00 0.66 O ATOM 293 CB CYS A 22 -1.673 -0.085 2.315 1.00 0.29 C ATOM 294 SG CYS A 22 -0.594 -1.309 3.087 1.00 0.37 S ATOM 0 H CYS A 22 -3.384 1.580 1.614 1.00 0.38 H new ATOM 0 HA CYS A 22 -2.514 0.450 4.204 1.00 0.31 H new ATOM 0 HB2 CYS A 22 -2.488 -0.608 1.815 1.00 0.29 H new ATOM 0 HB3 CYS A 22 -1.108 0.438 1.543 1.00 0.29 H new ATOM 299 N GLY A 23 -1.544 2.841 4.660 1.00 0.76 N ATOM 300 CA GLY A 23 -0.816 4.074 4.957 1.00 1.18 C ATOM 301 C GLY A 23 0.618 3.857 5.462 1.00 0.95 C ATOM 302 O GLY A 23 1.132 2.737 5.465 1.00 0.78 O ATOM 0 H GLY A 23 -2.258 2.612 5.352 1.00 0.76 H new ATOM 0 HA2 GLY A 23 -0.782 4.688 4.057 1.00 1.18 H new ATOM 0 HA3 GLY A 23 -1.371 4.638 5.707 1.00 1.18 H new ATOM 306 N GLN A 24 1.288 4.936 5.899 1.00 0.98 N ATOM 307 CA GLN A 24 2.541 4.784 6.625 1.00 0.69 C ATOM 308 C GLN A 24 2.355 3.905 7.867 1.00 0.43 C ATOM 309 O GLN A 24 1.299 3.927 8.497 1.00 0.71 O ATOM 310 CB GLN A 24 3.216 6.112 6.994 1.00 0.96 C ATOM 311 CG GLN A 24 3.907 6.768 5.792 1.00 2.23 C ATOM 312 CD GLN A 24 5.122 7.588 6.217 1.00 3.20 C ATOM 313 OE1 GLN A 24 4.992 8.761 6.552 1.00 3.47 O ATOM 314 NE2 GLN A 24 6.317 7.011 6.211 1.00 4.61 N ATOM 0 H GLN A 24 0.984 5.900 5.762 1.00 0.98 H new ATOM 0 HA GLN A 24 3.221 4.287 5.933 1.00 0.69 H new ATOM 0 HB2 GLN A 24 2.470 6.796 7.399 1.00 0.96 H new ATOM 0 HB3 GLN A 24 3.949 5.938 7.781 1.00 0.96 H new ATOM 0 HG2 GLN A 24 4.217 5.998 5.086 1.00 2.23 H new ATOM 0 HG3 GLN A 24 3.198 7.411 5.271 1.00 2.23 H new ATOM 0 HE21 GLN A 24 6.411 6.035 5.930 1.00 4.61 H new ATOM 0 HE22 GLN A 24 7.142 7.544 6.487 1.00 4.61 H new ATOM 323 N GLY A 25 3.379 3.118 8.189 1.00 0.43 N ATOM 324 CA GLY A 25 3.313 2.055 9.179 1.00 0.73 C ATOM 325 C GLY A 25 2.897 0.724 8.540 1.00 0.74 C ATOM 326 O GLY A 25 2.916 -0.319 9.198 1.00 1.08 O ATOM 0 H GLY A 25 4.298 3.207 7.756 1.00 0.43 H new ATOM 0 HA2 GLY A 25 4.285 1.942 9.660 1.00 0.73 H new ATOM 0 HA3 GLY A 25 2.601 2.325 9.959 1.00 0.73 H new ATOM 330 N ASN A 26 2.509 0.739 7.259 1.00 0.49 N ATOM 331 CA ASN A 26 2.069 -0.433 6.519 1.00 0.47 C ATOM 332 C ASN A 26 2.899 -0.562 5.239 1.00 0.38 C ATOM 333 O ASN A 26 3.652 0.347 4.885 1.00 0.64 O ATOM 334 CB ASN A 26 0.579 -0.311 6.174 1.00 0.61 C ATOM 335 CG ASN A 26 -0.308 0.158 7.324 1.00 0.99 C ATOM 336 OD1 ASN A 26 -0.506 1.350 7.527 1.00 2.15 O ATOM 337 ND2 ASN A 26 -0.896 -0.771 8.069 1.00 1.04 N ATOM 0 H ASN A 26 2.495 1.593 6.701 1.00 0.49 H new ATOM 0 HA ASN A 26 2.209 -1.323 7.132 1.00 0.47 H new ATOM 0 HB2 ASN A 26 0.469 0.384 5.342 1.00 0.61 H new ATOM 0 HB3 ASN A 26 0.220 -1.281 5.829 1.00 0.61 H new ATOM 0 HD21 ASN A 26 -1.524 -0.497 8.824 1.00 1.04 H new ATOM 0 HD22 ASN A 26 -0.720 -1.759 7.886 1.00 1.04 H new ATOM 344 N LYS A 27 2.746 -1.686 4.535 1.00 0.42 N ATOM 345 CA LYS A 27 3.349 -1.936 3.237 1.00 0.56 C ATOM 346 C LYS A 27 2.344 -2.717 2.396 1.00 0.38 C ATOM 347 O LYS A 27 1.701 -3.622 2.915 1.00 0.42 O ATOM 348 CB LYS A 27 4.633 -2.763 3.410 1.00 1.07 C ATOM 349 CG LYS A 27 5.721 -2.297 2.454 1.00 1.07 C ATOM 350 CD LYS A 27 6.841 -3.342 2.308 1.00 1.48 C ATOM 351 CE LYS A 27 7.672 -3.624 3.570 1.00 1.42 C ATOM 352 NZ LYS A 27 8.830 -2.714 3.689 1.00 2.75 N ATOM 0 H LYS A 27 2.181 -2.467 4.868 1.00 0.42 H new ATOM 0 HA LYS A 27 3.605 -0.995 2.750 1.00 0.56 H new ATOM 0 HB2 LYS A 27 4.987 -2.678 4.437 1.00 1.07 H new ATOM 0 HB3 LYS A 27 4.417 -3.817 3.233 1.00 1.07 H new ATOM 0 HG2 LYS A 27 5.283 -2.095 1.476 1.00 1.07 H new ATOM 0 HG3 LYS A 27 6.144 -1.359 2.814 1.00 1.07 H new ATOM 0 HD2 LYS A 27 6.395 -4.279 1.975 1.00 1.48 H new ATOM 0 HD3 LYS A 27 7.517 -3.013 1.519 1.00 1.48 H new ATOM 0 HE2 LYS A 27 7.039 -3.521 4.451 1.00 1.42 H new ATOM 0 HE3 LYS A 27 8.023 -4.656 3.549 1.00 1.42 H new ATOM 0 HZ1 LYS A 27 9.570 -3.167 4.262 1.00 2.75 H new ATOM 0 HZ2 LYS A 27 9.205 -2.504 2.742 1.00 2.75 H new ATOM 0 HZ3 LYS A 27 8.531 -1.829 4.147 1.00 2.75 H new ATOM 366 N CYS A 28 2.213 -2.398 1.112 1.00 0.42 N ATOM 367 CA CYS A 28 1.359 -3.119 0.181 1.00 0.36 C ATOM 368 C CYS A 28 2.185 -4.148 -0.571 1.00 0.40 C ATOM 369 O CYS A 28 3.335 -3.878 -0.884 1.00 0.83 O ATOM 370 CB CYS A 28 0.740 -2.155 -0.828 1.00 0.57 C ATOM 371 SG CYS A 28 -0.361 -2.979 -2.004 1.00 0.71 S ATOM 0 H CYS A 28 2.708 -1.616 0.684 1.00 0.42 H new ATOM 0 HA CYS A 28 0.566 -3.610 0.745 1.00 0.36 H new ATOM 0 HB2 CYS A 28 0.182 -1.386 -0.293 1.00 0.57 H new ATOM 0 HB3 CYS A 28 1.536 -1.650 -1.375 1.00 0.57 H new ATOM 376 N ILE A 29 1.610 -5.307 -0.865 1.00 0.33 N ATOM 377 CA ILE A 29 2.147 -6.368 -1.704 1.00 0.44 C ATOM 378 C ILE A 29 1.171 -6.539 -2.879 1.00 0.45 C ATOM 379 O ILE A 29 -0.001 -6.857 -2.662 1.00 0.64 O ATOM 380 CB ILE A 29 2.287 -7.660 -0.870 1.00 0.79 C ATOM 381 CG1 ILE A 29 2.973 -7.439 0.496 1.00 1.24 C ATOM 382 CG2 ILE A 29 3.006 -8.761 -1.660 1.00 0.73 C ATOM 383 CD1 ILE A 29 4.438 -6.997 0.413 1.00 1.14 C ATOM 0 H ILE A 29 0.690 -5.546 -0.496 1.00 0.33 H new ATOM 0 HA ILE A 29 3.140 -6.130 -2.087 1.00 0.44 H new ATOM 0 HB ILE A 29 1.268 -7.985 -0.659 1.00 0.79 H new ATOM 0 HG12 ILE A 29 2.412 -6.688 1.052 1.00 1.24 H new ATOM 0 HG13 ILE A 29 2.919 -8.365 1.068 1.00 1.24 H new ATOM 0 HG21 ILE A 29 3.088 -9.656 -1.044 1.00 0.73 H new ATOM 0 HG22 ILE A 29 2.439 -8.991 -2.562 1.00 0.73 H new ATOM 0 HG23 ILE A 29 4.003 -8.418 -1.936 1.00 0.73 H new ATOM 0 HD11 ILE A 29 4.836 -6.867 1.419 1.00 1.14 H new ATOM 0 HD12 ILE A 29 5.018 -7.757 -0.111 1.00 1.14 H new ATOM 0 HD13 ILE A 29 4.503 -6.053 -0.128 1.00 1.14 H new ATOM 395 N LEU A 30 1.654 -6.307 -4.104 1.00 0.35 N ATOM 396 CA LEU A 30 0.988 -6.609 -5.367 1.00 0.38 C ATOM 397 C LEU A 30 1.315 -8.064 -5.731 1.00 0.53 C ATOM 398 O LEU A 30 2.487 -8.445 -5.719 1.00 1.09 O ATOM 399 CB LEU A 30 1.526 -5.650 -6.457 1.00 0.50 C ATOM 400 CG LEU A 30 0.652 -4.426 -6.793 1.00 0.63 C ATOM 401 CD1 LEU A 30 -0.515 -4.823 -7.700 1.00 2.15 C ATOM 402 CD2 LEU A 30 0.168 -3.660 -5.558 1.00 2.03 C ATOM 0 H LEU A 30 2.570 -5.880 -4.244 1.00 0.35 H new ATOM 0 HA LEU A 30 -0.091 -6.480 -5.287 1.00 0.38 H new ATOM 0 HB2 LEU A 30 2.506 -5.292 -6.142 1.00 0.50 H new ATOM 0 HB3 LEU A 30 1.675 -6.224 -7.372 1.00 0.50 H new ATOM 0 HG LEU A 30 1.294 -3.731 -7.335 1.00 0.63 H new ATOM 0 HD11 LEU A 30 -1.118 -3.943 -7.924 1.00 2.15 H new ATOM 0 HD12 LEU A 30 -0.128 -5.243 -8.628 1.00 2.15 H new ATOM 0 HD13 LEU A 30 -1.132 -5.566 -7.195 1.00 2.15 H new ATOM 0 HD21 LEU A 30 -0.441 -2.812 -5.871 1.00 2.03 H new ATOM 0 HD22 LEU A 30 -0.428 -4.322 -4.930 1.00 2.03 H new ATOM 0 HD23 LEU A 30 1.028 -3.300 -4.993 1.00 2.03 H new ATOM 488 N ASN A 37 -4.175 -8.407 -3.915 1.00 0.79 N ATOM 489 CA ASN A 37 -3.274 -7.512 -3.192 1.00 0.48 C ATOM 490 C ASN A 37 -3.376 -7.781 -1.696 1.00 0.44 C ATOM 491 O ASN A 37 -4.417 -8.221 -1.224 1.00 0.57 O ATOM 492 CB ASN A 37 -3.658 -6.056 -3.459 1.00 0.45 C ATOM 493 CG ASN A 37 -3.217 -5.545 -4.820 1.00 0.83 C ATOM 494 OD1 ASN A 37 -2.725 -6.304 -5.648 1.00 1.79 O ATOM 495 ND2 ASN A 37 -3.395 -4.253 -5.057 1.00 0.96 N ATOM 0 HA ASN A 37 -2.254 -7.690 -3.533 1.00 0.48 H new ATOM 0 HB2 ASN A 37 -4.740 -5.954 -3.376 1.00 0.45 H new ATOM 0 HB3 ASN A 37 -3.219 -5.426 -2.685 1.00 0.45 H new ATOM 0 HD21 ASN A 37 -3.119 -3.857 -5.955 1.00 0.96 H new ATOM 0 HD22 ASN A 37 -3.808 -3.655 -4.341 1.00 0.96 H new ATOM 502 N GLN A 38 -2.307 -7.499 -0.945 1.00 0.38 N ATOM 503 CA GLN A 38 -2.245 -7.688 0.507 1.00 0.38 C ATOM 504 C GLN A 38 -1.511 -6.524 1.194 1.00 0.34 C ATOM 505 O GLN A 38 -0.382 -6.210 0.826 1.00 0.43 O ATOM 506 CB GLN A 38 -1.520 -9.006 0.824 1.00 0.44 C ATOM 507 CG GLN A 38 -2.026 -10.164 -0.048 1.00 1.72 C ATOM 508 CD GLN A 38 -1.628 -11.511 0.537 1.00 2.23 C ATOM 509 OE1 GLN A 38 -0.747 -12.197 0.034 1.00 2.51 O ATOM 510 NE2 GLN A 38 -2.294 -11.918 1.614 1.00 3.34 N ATOM 0 H GLN A 38 -1.443 -7.125 -1.338 1.00 0.38 H new ATOM 0 HA GLN A 38 -3.266 -7.720 0.888 1.00 0.38 H new ATOM 0 HB2 GLN A 38 -0.449 -8.877 0.670 1.00 0.44 H new ATOM 0 HB3 GLN A 38 -1.663 -9.255 1.876 1.00 0.44 H new ATOM 0 HG2 GLN A 38 -3.111 -10.109 -0.135 1.00 1.72 H new ATOM 0 HG3 GLN A 38 -1.620 -10.068 -1.055 1.00 1.72 H new ATOM 0 HE21 GLN A 38 -3.024 -11.329 2.015 1.00 3.34 H new ATOM 0 HE22 GLN A 38 -2.075 -12.819 2.039 1.00 3.34 H new ATOM 519 N CYS A 39 -2.110 -5.883 2.197 1.00 0.30 N ATOM 520 CA CYS A 39 -1.489 -4.835 3.006 1.00 0.30 C ATOM 521 C CYS A 39 -0.911 -5.442 4.286 1.00 0.33 C ATOM 522 O CYS A 39 -1.667 -5.828 5.173 1.00 0.46 O ATOM 523 CB CYS A 39 -2.510 -3.752 3.371 1.00 0.36 C ATOM 524 SG CYS A 39 -1.835 -2.403 4.364 1.00 0.29 S ATOM 0 H CYS A 39 -3.070 -6.085 2.477 1.00 0.30 H new ATOM 0 HA CYS A 39 -0.690 -4.379 2.422 1.00 0.30 H new ATOM 0 HB2 CYS A 39 -2.928 -3.339 2.453 1.00 0.36 H new ATOM 0 HB3 CYS A 39 -3.333 -4.213 3.917 1.00 0.36 H new ATOM 529 N VAL A 40 0.417 -5.530 4.391 1.00 0.29 N ATOM 530 CA VAL A 40 1.107 -6.013 5.578 1.00 0.31 C ATOM 531 C VAL A 40 1.493 -4.811 6.454 1.00 0.51 C ATOM 532 O VAL A 40 1.453 -3.664 6.007 1.00 0.78 O ATOM 533 CB VAL A 40 2.322 -6.884 5.181 1.00 0.45 C ATOM 534 CG1 VAL A 40 1.883 -8.088 4.331 1.00 0.63 C ATOM 535 CG2 VAL A 40 3.426 -6.113 4.445 1.00 0.64 C ATOM 0 H VAL A 40 1.050 -5.262 3.637 1.00 0.29 H new ATOM 0 HA VAL A 40 0.450 -6.656 6.164 1.00 0.31 H new ATOM 0 HB VAL A 40 2.749 -7.227 6.123 1.00 0.45 H new ATOM 0 HG11 VAL A 40 2.756 -8.684 4.065 1.00 0.63 H new ATOM 0 HG12 VAL A 40 1.185 -8.701 4.902 1.00 0.63 H new ATOM 0 HG13 VAL A 40 1.396 -7.734 3.423 1.00 0.63 H new ATOM 0 HG21 VAL A 40 4.243 -6.792 4.201 1.00 0.64 H new ATOM 0 HG22 VAL A 40 3.022 -5.686 3.527 1.00 0.64 H new ATOM 0 HG23 VAL A 40 3.799 -5.312 5.084 1.00 0.64 H new ATOM 545 N THR A 41 1.888 -5.056 7.706 1.00 0.54 N ATOM 546 CA THR A 41 2.443 -4.022 8.577 1.00 0.64 C ATOM 547 C THR A 41 3.915 -3.802 8.207 1.00 0.68 C ATOM 548 O THR A 41 4.551 -4.699 7.655 1.00 0.79 O ATOM 549 CB THR A 41 2.236 -4.408 10.055 1.00 0.76 C ATOM 550 OG1 THR A 41 2.675 -3.374 10.911 1.00 1.76 O ATOM 551 CG2 THR A 41 2.920 -5.720 10.457 1.00 1.79 C ATOM 0 H THR A 41 1.831 -5.976 8.142 1.00 0.54 H new ATOM 0 HA THR A 41 1.924 -3.074 8.436 1.00 0.64 H new ATOM 0 HB THR A 41 1.162 -4.561 10.164 1.00 0.76 H new ATOM 0 HG1 THR A 41 2.533 -3.639 11.844 1.00 1.76 H new ATOM 0 HG21 THR A 41 2.728 -5.923 11.511 1.00 1.79 H new ATOM 0 HG22 THR A 41 2.525 -6.536 9.853 1.00 1.79 H new ATOM 0 HG23 THR A 41 3.994 -5.635 10.294 1.00 1.79 H new ATOM 559 N GLY A 42 4.467 -2.626 8.523 1.00 0.77 N ATOM 560 CA GLY A 42 5.883 -2.332 8.349 1.00 0.89 C ATOM 561 C GLY A 42 6.062 -0.855 8.008 1.00 1.18 C ATOM 562 O GLY A 42 5.797 -0.001 8.842 1.00 2.83 O ATOM 0 H GLY A 42 3.934 -1.848 8.910 1.00 0.77 H new ATOM 0 HA2 GLY A 42 6.429 -2.574 9.261 1.00 0.89 H new ATOM 0 HA3 GLY A 42 6.298 -2.952 7.554 1.00 0.89 H new ATOM 566 N GLU A 43 6.513 -0.569 6.783 1.00 0.92 N ATOM 567 CA GLU A 43 6.653 0.750 6.194 1.00 0.81 C ATOM 568 C GLU A 43 6.967 0.538 4.715 1.00 0.81 C ATOM 569 O GLU A 43 7.621 -0.458 4.394 1.00 1.15 O ATOM 570 CB GLU A 43 7.786 1.529 6.877 1.00 0.96 C ATOM 571 CG GLU A 43 7.222 2.730 7.633 1.00 1.75 C ATOM 572 CD GLU A 43 6.599 3.748 6.693 1.00 3.15 C ATOM 573 OE1 GLU A 43 7.355 4.581 6.155 1.00 3.60 O ATOM 574 OE2 GLU A 43 5.372 3.666 6.485 1.00 4.57 O ATOM 0 H GLU A 43 6.807 -1.306 6.142 1.00 0.92 H new ATOM 0 HA GLU A 43 5.740 1.332 6.321 1.00 0.81 H new ATOM 0 HB2 GLU A 43 8.322 0.876 7.566 1.00 0.96 H new ATOM 0 HB3 GLU A 43 8.506 1.865 6.131 1.00 0.96 H new ATOM 0 HG2 GLU A 43 6.473 2.390 8.348 1.00 1.75 H new ATOM 0 HG3 GLU A 43 8.018 3.205 8.207 1.00 1.75 H new ATOM 581 N GLY A 44 6.522 1.429 3.826 1.00 0.72 N ATOM 582 CA GLY A 44 6.683 1.273 2.387 1.00 0.73 C ATOM 583 C GLY A 44 6.894 2.617 1.703 1.00 0.70 C ATOM 584 O GLY A 44 6.866 3.663 2.348 1.00 0.71 O ATOM 0 H GLY A 44 6.036 2.285 4.092 1.00 0.72 H new ATOM 0 HA2 GLY A 44 7.533 0.622 2.183 1.00 0.73 H new ATOM 0 HA3 GLY A 44 5.801 0.786 1.971 1.00 0.73 H new ATOM 588 N THR A 45 7.115 2.586 0.387 1.00 0.73 N ATOM 589 CA THR A 45 7.335 3.794 -0.403 1.00 0.74 C ATOM 590 C THR A 45 5.981 4.372 -0.839 1.00 0.65 C ATOM 591 O THR A 45 5.158 3.623 -1.365 1.00 0.73 O ATOM 592 CB THR A 45 8.213 3.437 -1.611 1.00 0.89 C ATOM 593 OG1 THR A 45 9.404 2.841 -1.136 1.00 1.69 O ATOM 594 CG2 THR A 45 8.578 4.661 -2.455 1.00 1.39 C ATOM 0 H THR A 45 7.146 1.724 -0.158 1.00 0.73 H new ATOM 0 HA THR A 45 7.848 4.554 0.186 1.00 0.74 H new ATOM 0 HB THR A 45 7.646 2.757 -2.247 1.00 0.89 H new ATOM 0 HG1 THR A 45 9.977 2.605 -1.895 1.00 1.69 H new ATOM 0 HG21 THR A 45 9.199 4.351 -3.295 1.00 1.39 H new ATOM 0 HG22 THR A 45 7.668 5.129 -2.830 1.00 1.39 H new ATOM 0 HG23 THR A 45 9.127 5.375 -1.842 1.00 1.39 H new ATOM 602 N PRO A 46 5.715 5.677 -0.672 1.00 0.61 N ATOM 603 CA PRO A 46 4.456 6.252 -1.112 1.00 0.61 C ATOM 604 C PRO A 46 4.360 6.202 -2.637 1.00 0.61 C ATOM 605 O PRO A 46 5.356 6.427 -3.324 1.00 0.72 O ATOM 606 CB PRO A 46 4.444 7.683 -0.576 1.00 0.72 C ATOM 607 CG PRO A 46 5.927 8.029 -0.473 1.00 0.80 C ATOM 608 CD PRO A 46 6.576 6.697 -0.098 1.00 0.69 C ATOM 0 HA PRO A 46 3.592 5.701 -0.739 1.00 0.61 H new ATOM 0 HB2 PRO A 46 3.918 8.361 -1.249 1.00 0.72 H new ATOM 0 HB3 PRO A 46 3.948 7.746 0.392 1.00 0.72 H new ATOM 0 HG2 PRO A 46 6.316 8.414 -1.415 1.00 0.80 H new ATOM 0 HG3 PRO A 46 6.110 8.792 0.283 1.00 0.80 H new ATOM 0 HD2 PRO A 46 7.588 6.627 -0.496 1.00 0.69 H new ATOM 0 HD3 PRO A 46 6.650 6.586 0.984 1.00 0.69 H new ATOM 616 N LYS A 47 3.172 5.907 -3.177 1.00 0.60 N ATOM 617 CA LYS A 47 2.949 5.914 -4.620 1.00 0.62 C ATOM 618 C LYS A 47 3.402 7.251 -5.227 1.00 0.64 C ATOM 619 O LYS A 47 2.825 8.284 -4.880 1.00 0.76 O ATOM 620 CB LYS A 47 1.462 5.665 -4.944 1.00 0.71 C ATOM 621 CG LYS A 47 1.321 4.990 -6.315 1.00 0.95 C ATOM 622 CD LYS A 47 -0.137 4.667 -6.663 1.00 0.97 C ATOM 623 CE LYS A 47 -0.681 5.394 -7.897 1.00 1.74 C ATOM 624 NZ LYS A 47 -1.288 6.698 -7.567 1.00 3.09 N ATOM 0 H LYS A 47 2.348 5.660 -2.629 1.00 0.60 H new ATOM 0 HA LYS A 47 3.540 5.109 -5.058 1.00 0.62 H new ATOM 0 HB2 LYS A 47 1.015 5.036 -4.174 1.00 0.71 H new ATOM 0 HB3 LYS A 47 0.919 6.610 -4.939 1.00 0.71 H new ATOM 0 HG2 LYS A 47 1.738 5.642 -7.082 1.00 0.95 H new ATOM 0 HG3 LYS A 47 1.906 4.070 -6.326 1.00 0.95 H new ATOM 0 HD2 LYS A 47 -0.228 3.593 -6.823 1.00 0.97 H new ATOM 0 HD3 LYS A 47 -0.764 4.916 -5.807 1.00 0.97 H new ATOM 0 HE2 LYS A 47 0.128 5.545 -8.611 1.00 1.74 H new ATOM 0 HE3 LYS A 47 -1.425 4.765 -8.386 1.00 1.74 H new ATOM 0 HZ1 LYS A 47 -1.454 7.235 -8.442 1.00 3.09 H new ATOM 0 HZ2 LYS A 47 -2.193 6.546 -7.077 1.00 3.09 H new ATOM 0 HZ3 LYS A 47 -0.645 7.234 -6.949 1.00 3.09 H new