USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 413 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 37 THR OG1 : rot -85:sc= 1.08 USER MOD Set 1.2: A 41 ASN : amide:sc= -1.55 X(o=-0.47,f=-0.57) USER MOD Set 2.1: A 3 TYR OH : rot 31:sc= -0.949 USER MOD Set 2.2: A 47 THR OG1 : rot 82:sc= -0.0769 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00759 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.26 K(o=-1.3,f=-2.8!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 110:sc= -0.547 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN :FLIP amide:sc= -4.77! C(o=-6.7!,f=-4.8!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0635 X(o=-0.064,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 178:sc= 0.166 (180deg=0.164) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= 0.0086 X(o=0.0086,f=-0.015) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.205 K(o=-0.2,f=-2.5!) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 0.805 -2.468 -1.808 1.00 54.43 N ATOM 12 CA LYS A 2 0.658 -3.647 -2.652 1.00 75.44 C ATOM 13 C LYS A 2 -0.621 -3.568 -3.481 1.00 45.41 C ATOM 14 O LYS A 2 -1.643 -3.064 -3.016 1.00 32.14 O ATOM 15 CB LYS A 2 0.644 -4.915 -1.795 1.00 13.22 C ATOM 16 CG LYS A 2 1.973 -5.207 -1.120 1.00 73.32 C ATOM 17 CD LYS A 2 1.934 -6.522 -0.359 1.00 43.11 C ATOM 18 CE LYS A 2 3.063 -7.447 -0.788 1.00 75.51 C ATOM 19 NZ LYS A 2 2.831 -8.849 -0.340 1.00 4.53 N ATOM 0 HA LYS A 2 1.509 -3.684 -3.332 1.00 75.44 H new ATOM 0 HB2 LYS A 2 -0.128 -4.819 -1.032 1.00 13.22 H new ATOM 0 HB3 LYS A 2 0.370 -5.764 -2.421 1.00 13.22 H new ATOM 0 HG2 LYS A 2 2.763 -5.243 -1.870 1.00 73.32 H new ATOM 0 HG3 LYS A 2 2.220 -4.396 -0.435 1.00 73.32 H new ATOM 0 HD2 LYS A 2 2.008 -6.327 0.711 1.00 43.11 H new ATOM 0 HD3 LYS A 2 0.976 -7.013 -0.528 1.00 43.11 H new ATOM 0 HE2 LYS A 2 3.159 -7.424 -1.873 1.00 75.51 H new ATOM 0 HE3 LYS A 2 4.005 -7.085 -0.377 1.00 75.51 H new ATOM 0 HZ1 LYS A 2 3.622 -9.448 -0.651 1.00 4.53 H new ATOM 0 HZ2 LYS A 2 2.764 -8.875 0.698 1.00 4.53 H new ATOM 0 HZ3 LYS A 2 1.945 -9.203 -0.753 1.00 4.53 H new ATOM 33 N TYR A 3 -0.556 -4.068 -4.710 1.00 24.33 N ATOM 34 CA TYR A 3 -1.708 -4.053 -5.603 1.00 44.43 C ATOM 35 C TYR A 3 -1.965 -5.439 -6.185 1.00 21.42 C ATOM 36 O TYR A 3 -1.045 -6.111 -6.654 1.00 1.54 O ATOM 37 CB TYR A 3 -1.489 -3.046 -6.734 1.00 1.11 C ATOM 38 CG TYR A 3 -1.247 -1.634 -6.249 1.00 72.23 C ATOM 39 CD1 TYR A 3 -2.036 -1.077 -5.250 1.00 44.24 C ATOM 40 CD2 TYR A 3 -0.229 -0.858 -6.790 1.00 72.00 C ATOM 41 CE1 TYR A 3 -1.819 0.213 -4.805 1.00 63.23 C ATOM 42 CE2 TYR A 3 -0.004 0.432 -6.350 1.00 51.00 C ATOM 43 CZ TYR A 3 -0.802 0.963 -5.358 1.00 3.11 C ATOM 44 OH TYR A 3 -0.581 2.248 -4.916 1.00 75.43 O ATOM 0 H TYR A 3 0.283 -4.489 -5.110 1.00 24.33 H new ATOM 0 HA TYR A 3 -2.581 -3.755 -5.023 1.00 44.43 H new ATOM 0 HB2 TYR A 3 -0.637 -3.366 -7.334 1.00 1.11 H new ATOM 0 HB3 TYR A 3 -2.361 -3.052 -7.389 1.00 1.11 H new ATOM 0 HD1 TYR A 3 -2.832 -1.662 -4.814 1.00 44.24 H new ATOM 0 HD2 TYR A 3 0.397 -1.270 -7.568 1.00 72.00 H new ATOM 0 HE1 TYR A 3 -2.442 0.632 -4.029 1.00 63.23 H new ATOM 0 HE2 TYR A 3 0.792 1.021 -6.780 1.00 51.00 H new ATOM 0 HH TYR A 3 -0.829 2.316 -3.970 1.00 75.43 H new ATOM 54 N THR A 4 -3.225 -5.864 -6.152 1.00 5.45 N ATOM 55 CA THR A 4 -3.605 -7.170 -6.674 1.00 12.20 C ATOM 56 C THR A 4 -4.161 -7.055 -8.089 1.00 20.42 C ATOM 57 O THR A 4 -5.126 -6.332 -8.330 1.00 75.33 O ATOM 58 CB THR A 4 -4.655 -7.850 -5.775 1.00 53.15 C ATOM 59 OG1 THR A 4 -4.663 -7.237 -4.481 1.00 75.23 O ATOM 60 CG2 THR A 4 -4.367 -9.337 -5.636 1.00 62.12 C ATOM 0 H THR A 4 -3.999 -5.322 -5.769 1.00 5.45 H new ATOM 0 HA THR A 4 -2.702 -7.780 -6.690 1.00 12.20 H new ATOM 0 HB THR A 4 -5.633 -7.728 -6.240 1.00 53.15 H new ATOM 0 HG1 THR A 4 -5.334 -7.674 -3.916 1.00 75.23 H new ATOM 0 HG21 THR A 4 -5.122 -9.796 -4.997 1.00 62.12 H new ATOM 0 HG22 THR A 4 -4.391 -9.806 -6.620 1.00 62.12 H new ATOM 0 HG23 THR A 4 -3.382 -9.477 -5.192 1.00 62.12 H new ATOM 68 N GLY A 5 -3.545 -7.775 -9.022 1.00 21.11 N ATOM 69 CA GLY A 5 -3.993 -7.740 -10.402 1.00 31.33 C ATOM 70 C GLY A 5 -3.990 -9.112 -11.047 1.00 44.22 C ATOM 71 O GLY A 5 -3.348 -10.038 -10.551 1.00 72.43 O ATOM 0 H GLY A 5 -2.744 -8.382 -8.847 1.00 21.11 H new ATOM 0 HA2 GLY A 5 -5.000 -7.324 -10.444 1.00 31.33 H new ATOM 0 HA3 GLY A 5 -3.349 -7.072 -10.973 1.00 31.33 H new ATOM 75 N LYS A 6 -4.709 -9.244 -12.156 1.00 53.33 N ATOM 76 CA LYS A 6 -4.788 -10.512 -12.871 1.00 51.15 C ATOM 77 C LYS A 6 -4.140 -10.401 -14.248 1.00 32.41 C ATOM 78 O LYS A 6 -4.190 -9.349 -14.886 1.00 64.40 O ATOM 79 CB LYS A 6 -6.247 -10.949 -13.017 1.00 34.33 C ATOM 80 CG LYS A 6 -7.032 -10.890 -11.718 1.00 14.43 C ATOM 81 CD LYS A 6 -8.090 -9.799 -11.755 1.00 5.33 C ATOM 82 CE LYS A 6 -9.432 -10.340 -12.221 1.00 54.51 C ATOM 83 NZ LYS A 6 -10.404 -9.246 -12.500 1.00 33.15 N ATOM 0 H LYS A 6 -5.246 -8.487 -12.580 1.00 53.33 H new ATOM 0 HA LYS A 6 -4.247 -11.261 -12.293 1.00 51.15 H new ATOM 0 HB2 LYS A 6 -6.736 -10.314 -13.756 1.00 34.33 H new ATOM 0 HB3 LYS A 6 -6.276 -11.968 -13.403 1.00 34.33 H new ATOM 0 HG2 LYS A 6 -7.508 -11.853 -11.535 1.00 14.43 H new ATOM 0 HG3 LYS A 6 -6.350 -10.709 -10.887 1.00 14.43 H new ATOM 0 HD2 LYS A 6 -8.198 -9.361 -10.763 1.00 5.33 H new ATOM 0 HD3 LYS A 6 -7.767 -9.000 -12.422 1.00 5.33 H new ATOM 0 HE2 LYS A 6 -9.290 -10.938 -13.121 1.00 54.51 H new ATOM 0 HE3 LYS A 6 -9.841 -11.003 -11.459 1.00 54.51 H new ATOM 0 HZ1 LYS A 6 -11.307 -9.656 -12.815 1.00 33.15 H new ATOM 0 HZ2 LYS A 6 -10.559 -8.691 -11.635 1.00 33.15 H new ATOM 0 HZ3 LYS A 6 -10.026 -8.627 -13.245 1.00 33.15 H new ATOM 97 N CYS A 7 -3.534 -11.494 -14.701 1.00 10.31 N ATOM 98 CA CYS A 7 -2.877 -11.520 -16.002 1.00 71.51 C ATOM 99 C CYS A 7 -3.353 -12.713 -16.827 1.00 51.54 C ATOM 100 O CYS A 7 -3.939 -13.656 -16.296 1.00 21.52 O ATOM 101 CB CYS A 7 -1.358 -11.580 -15.829 1.00 32.22 C ATOM 102 SG CYS A 7 -0.700 -13.265 -15.611 1.00 53.13 S ATOM 0 H CYS A 7 -3.485 -12.373 -14.186 1.00 10.31 H new ATOM 0 HA CYS A 7 -3.140 -10.605 -16.532 1.00 71.51 H new ATOM 0 HB2 CYS A 7 -0.886 -11.127 -16.701 1.00 32.22 H new ATOM 0 HB3 CYS A 7 -1.077 -10.977 -14.965 1.00 32.22 H new ATOM 107 N THR A 8 -3.097 -12.663 -18.131 1.00 52.21 N ATOM 108 CA THR A 8 -3.500 -13.737 -19.030 1.00 45.35 C ATOM 109 C THR A 8 -2.300 -14.576 -19.455 1.00 73.51 C ATOM 110 O THR A 8 -1.180 -14.075 -19.550 1.00 50.23 O ATOM 111 CB THR A 8 -4.196 -13.185 -20.288 1.00 55.53 C ATOM 112 OG1 THR A 8 -3.986 -11.771 -20.385 1.00 30.45 O ATOM 113 CG2 THR A 8 -5.689 -13.479 -20.254 1.00 5.05 C ATOM 0 H THR A 8 -2.613 -11.890 -18.588 1.00 52.21 H new ATOM 0 HA THR A 8 -4.203 -14.363 -18.480 1.00 45.35 H new ATOM 0 HB THR A 8 -3.764 -13.677 -21.160 1.00 55.53 H new ATOM 0 HG1 THR A 8 -4.430 -11.429 -21.189 1.00 30.45 H new ATOM 0 HG21 THR A 8 -6.159 -13.080 -21.153 1.00 5.05 H new ATOM 0 HG22 THR A 8 -5.847 -14.557 -20.210 1.00 5.05 H new ATOM 0 HG23 THR A 8 -6.132 -13.012 -19.375 1.00 5.05 H new ATOM 121 N LYS A 9 -2.542 -15.858 -19.710 1.00 41.13 N ATOM 122 CA LYS A 9 -1.482 -16.769 -20.127 1.00 53.53 C ATOM 123 C LYS A 9 -1.123 -16.550 -21.594 1.00 31.24 C ATOM 124 O LYS A 9 -0.012 -16.861 -22.023 1.00 72.12 O ATOM 125 CB LYS A 9 -1.913 -18.220 -19.907 1.00 74.35 C ATOM 126 CG LYS A 9 -0.988 -19.235 -20.558 1.00 15.44 C ATOM 127 CD LYS A 9 -1.430 -20.659 -20.266 1.00 24.13 C ATOM 128 CE LYS A 9 -0.239 -21.597 -20.143 1.00 23.22 C ATOM 129 NZ LYS A 9 -0.663 -23.000 -19.879 1.00 24.10 N ATOM 0 H LYS A 9 -3.463 -16.289 -19.635 1.00 41.13 H new ATOM 0 HA LYS A 9 -0.600 -16.563 -19.521 1.00 53.53 H new ATOM 0 HB2 LYS A 9 -1.960 -18.418 -18.836 1.00 74.35 H new ATOM 0 HB3 LYS A 9 -2.921 -18.355 -20.300 1.00 74.35 H new ATOM 0 HG2 LYS A 9 -0.969 -19.073 -21.636 1.00 15.44 H new ATOM 0 HG3 LYS A 9 0.029 -19.087 -20.195 1.00 15.44 H new ATOM 0 HD2 LYS A 9 -2.008 -20.680 -19.342 1.00 24.13 H new ATOM 0 HD3 LYS A 9 -2.088 -21.007 -21.062 1.00 24.13 H new ATOM 0 HE2 LYS A 9 0.348 -21.562 -21.061 1.00 23.22 H new ATOM 0 HE3 LYS A 9 0.410 -21.256 -19.337 1.00 23.22 H new ATOM 0 HZ1 LYS A 9 0.177 -23.608 -19.802 1.00 24.10 H new ATOM 0 HZ2 LYS A 9 -1.201 -23.039 -18.990 1.00 24.10 H new ATOM 0 HZ3 LYS A 9 -1.262 -23.335 -20.661 1.00 24.10 H new ATOM 143 N SER A 10 -2.070 -16.013 -22.356 1.00 44.34 N ATOM 144 CA SER A 10 -1.853 -15.755 -23.775 1.00 52.02 C ATOM 145 C SER A 10 -1.180 -14.402 -23.985 1.00 55.21 C ATOM 146 O SER A 10 -0.213 -14.286 -24.738 1.00 53.21 O ATOM 147 CB SER A 10 -3.182 -15.799 -24.532 1.00 32.42 C ATOM 148 OG SER A 10 -3.168 -16.806 -25.530 1.00 4.54 O ATOM 0 H SER A 10 -2.994 -15.748 -22.015 1.00 44.34 H new ATOM 0 HA SER A 10 -1.195 -16.532 -24.164 1.00 52.02 H new ATOM 0 HB2 SER A 10 -3.996 -15.987 -23.832 1.00 32.42 H new ATOM 0 HB3 SER A 10 -3.374 -14.830 -24.992 1.00 32.42 H new ATOM 0 HG SER A 10 -4.029 -16.815 -25.998 1.00 4.54 H new ATOM 154 N LYS A 11 -1.700 -13.380 -23.314 1.00 3.44 N ATOM 155 CA LYS A 11 -1.151 -12.033 -23.424 1.00 23.34 C ATOM 156 C LYS A 11 -0.013 -11.826 -22.428 1.00 75.53 C ATOM 157 O LYS A 11 0.766 -10.882 -22.549 1.00 74.25 O ATOM 158 CB LYS A 11 -2.247 -10.992 -23.185 1.00 61.32 C ATOM 159 CG LYS A 11 -2.176 -9.807 -24.132 1.00 1.31 C ATOM 160 CD LYS A 11 -3.322 -8.837 -23.898 1.00 1.33 C ATOM 161 CE LYS A 11 -2.840 -7.394 -23.900 1.00 53.03 C ATOM 162 NZ LYS A 11 -3.953 -6.437 -23.647 1.00 20.44 N ATOM 0 H LYS A 11 -2.501 -13.459 -22.688 1.00 3.44 H new ATOM 0 HA LYS A 11 -0.755 -11.910 -24.432 1.00 23.34 H new ATOM 0 HB2 LYS A 11 -3.221 -11.471 -23.288 1.00 61.32 H new ATOM 0 HB3 LYS A 11 -2.176 -10.631 -22.159 1.00 61.32 H new ATOM 0 HG2 LYS A 11 -1.226 -9.289 -23.998 1.00 1.31 H new ATOM 0 HG3 LYS A 11 -2.203 -10.161 -25.162 1.00 1.31 H new ATOM 0 HD2 LYS A 11 -4.077 -8.971 -24.673 1.00 1.33 H new ATOM 0 HD3 LYS A 11 -3.800 -9.061 -22.945 1.00 1.33 H new ATOM 0 HE2 LYS A 11 -2.071 -7.267 -23.138 1.00 53.03 H new ATOM 0 HE3 LYS A 11 -2.377 -7.167 -24.860 1.00 53.03 H new ATOM 0 HZ1 LYS A 11 -3.584 -5.465 -23.656 1.00 20.44 H new ATOM 0 HZ2 LYS A 11 -4.675 -6.540 -24.388 1.00 20.44 H new ATOM 0 HZ3 LYS A 11 -4.379 -6.637 -22.719 1.00 20.44 H new ATOM 176 N ASN A 12 0.076 -12.717 -21.446 1.00 0.25 N ATOM 177 CA ASN A 12 1.119 -12.632 -20.430 1.00 2.21 C ATOM 178 C ASN A 12 1.214 -11.218 -19.864 1.00 73.01 C ATOM 179 O ASN A 12 2.297 -10.751 -19.513 1.00 35.24 O ATOM 180 CB ASN A 12 2.468 -13.049 -21.019 1.00 4.24 C ATOM 181 CG ASN A 12 3.488 -13.383 -19.947 1.00 63.12 C ATOM 182 OD1 ASN A 12 3.343 -12.987 -18.791 1.00 12.22 O ATOM 183 ND2 ASN A 12 4.528 -14.116 -20.328 1.00 40.14 N ATOM 0 H ASN A 12 -0.561 -13.506 -21.332 1.00 0.25 H new ATOM 0 HA ASN A 12 0.858 -13.312 -19.619 1.00 2.21 H new ATOM 0 HB2 ASN A 12 2.327 -13.915 -21.665 1.00 4.24 H new ATOM 0 HB3 ASN A 12 2.853 -12.244 -21.645 1.00 4.24 H new ATOM 0 HD21 ASN A 12 5.247 -14.372 -19.651 1.00 40.14 H new ATOM 0 HD22 ASN A 12 4.608 -14.423 -21.297 1.00 40.14 H new ATOM 190 N GLU A 13 0.072 -10.543 -19.779 1.00 53.23 N ATOM 191 CA GLU A 13 0.026 -9.182 -19.256 1.00 64.43 C ATOM 192 C GLU A 13 -0.939 -9.084 -18.079 1.00 21.15 C ATOM 193 O GLU A 13 -2.081 -9.537 -18.158 1.00 31.44 O ATOM 194 CB GLU A 13 -0.391 -8.203 -20.356 1.00 35.45 C ATOM 195 CG GLU A 13 -0.843 -6.852 -19.828 1.00 4.04 C ATOM 196 CD GLU A 13 -0.304 -5.696 -20.647 1.00 45.24 C ATOM 197 OE1 GLU A 13 0.926 -5.477 -20.627 1.00 60.50 O ATOM 198 OE2 GLU A 13 -1.110 -5.010 -21.309 1.00 13.32 O ATOM 0 H GLU A 13 -0.833 -10.916 -20.065 1.00 53.23 H new ATOM 0 HA GLU A 13 1.025 -8.920 -18.907 1.00 64.43 H new ATOM 0 HB2 GLU A 13 0.447 -8.056 -21.037 1.00 35.45 H new ATOM 0 HB3 GLU A 13 -1.200 -8.646 -20.937 1.00 35.45 H new ATOM 0 HG2 GLU A 13 -1.932 -6.813 -19.825 1.00 4.04 H new ATOM 0 HG3 GLU A 13 -0.517 -6.743 -18.794 1.00 4.04 H new ATOM 205 N CYS A 14 -0.471 -8.489 -16.986 1.00 74.22 N ATOM 206 CA CYS A 14 -1.291 -8.331 -15.791 1.00 23.33 C ATOM 207 C CYS A 14 -1.953 -6.957 -15.763 1.00 4.44 C ATOM 208 O CYS A 14 -1.526 -6.035 -16.458 1.00 43.14 O ATOM 209 CB CYS A 14 -0.440 -8.525 -14.534 1.00 65.43 C ATOM 210 SG CYS A 14 -1.390 -9.022 -13.062 1.00 21.32 S ATOM 0 H CYS A 14 0.472 -8.109 -16.904 1.00 74.22 H new ATOM 0 HA CYS A 14 -2.072 -9.091 -15.814 1.00 23.33 H new ATOM 0 HB2 CYS A 14 0.319 -9.281 -14.735 1.00 65.43 H new ATOM 0 HB3 CYS A 14 0.086 -7.595 -14.317 1.00 65.43 H new ATOM 215 N LYS A 15 -2.998 -6.826 -14.953 1.00 10.01 N ATOM 216 CA LYS A 15 -3.719 -5.565 -14.831 1.00 53.33 C ATOM 217 C LYS A 15 -4.071 -5.277 -13.375 1.00 63.11 C ATOM 218 O LYS A 15 -4.669 -6.111 -12.695 1.00 13.43 O ATOM 219 CB LYS A 15 -4.994 -5.599 -15.677 1.00 40.35 C ATOM 220 CG LYS A 15 -5.788 -4.304 -15.634 1.00 22.51 C ATOM 221 CD LYS A 15 -6.806 -4.312 -14.506 1.00 22.51 C ATOM 222 CE LYS A 15 -8.205 -4.616 -15.020 1.00 22.11 C ATOM 223 NZ LYS A 15 -8.563 -6.050 -14.840 1.00 23.32 N ATOM 0 H LYS A 15 -3.365 -7.579 -14.371 1.00 10.01 H new ATOM 0 HA LYS A 15 -3.070 -4.768 -15.194 1.00 53.33 H new ATOM 0 HB2 LYS A 15 -4.728 -5.818 -16.711 1.00 40.35 H new ATOM 0 HB3 LYS A 15 -5.628 -6.416 -15.331 1.00 40.35 H new ATOM 0 HG2 LYS A 15 -5.107 -3.463 -15.505 1.00 22.51 H new ATOM 0 HG3 LYS A 15 -6.299 -4.158 -16.586 1.00 22.51 H new ATOM 0 HD2 LYS A 15 -6.521 -5.056 -13.762 1.00 22.51 H new ATOM 0 HD3 LYS A 15 -6.804 -3.344 -14.005 1.00 22.51 H new ATOM 0 HE2 LYS A 15 -8.928 -3.992 -14.494 1.00 22.11 H new ATOM 0 HE3 LYS A 15 -8.268 -4.356 -16.077 1.00 22.11 H new ATOM 0 HZ1 LYS A 15 -9.523 -6.216 -15.203 1.00 23.32 H new ATOM 0 HZ2 LYS A 15 -7.888 -6.644 -15.362 1.00 23.32 H new ATOM 0 HZ3 LYS A 15 -8.528 -6.292 -13.829 1.00 23.32 H new ATOM 237 N TYR A 16 -3.696 -4.093 -12.904 1.00 14.02 N ATOM 238 CA TYR A 16 -3.971 -3.696 -11.528 1.00 74.20 C ATOM 239 C TYR A 16 -4.246 -2.198 -11.437 1.00 62.25 C ATOM 240 O TYR A 16 -3.958 -1.444 -12.367 1.00 63.43 O ATOM 241 CB TYR A 16 -2.795 -4.066 -10.624 1.00 24.15 C ATOM 242 CG TYR A 16 -1.444 -3.852 -11.269 1.00 12.11 C ATOM 243 CD1 TYR A 16 -0.830 -2.606 -11.242 1.00 45.13 C ATOM 244 CD2 TYR A 16 -0.783 -4.895 -11.906 1.00 53.31 C ATOM 245 CE1 TYR A 16 0.404 -2.405 -11.831 1.00 71.22 C ATOM 246 CE2 TYR A 16 0.451 -4.703 -12.496 1.00 71.53 C ATOM 247 CZ TYR A 16 1.040 -3.457 -12.456 1.00 63.15 C ATOM 248 OH TYR A 16 2.269 -3.262 -13.045 1.00 21.25 O ATOM 0 H TYR A 16 -3.201 -3.391 -13.455 1.00 14.02 H new ATOM 0 HA TYR A 16 -4.860 -4.231 -11.193 1.00 74.20 H new ATOM 0 HB2 TYR A 16 -2.850 -3.474 -9.710 1.00 24.15 H new ATOM 0 HB3 TYR A 16 -2.887 -5.112 -10.332 1.00 24.15 H new ATOM 0 HD1 TYR A 16 -1.325 -1.781 -10.752 1.00 45.13 H new ATOM 0 HD2 TYR A 16 -1.242 -5.872 -11.940 1.00 53.31 H new ATOM 0 HE1 TYR A 16 0.867 -1.430 -11.802 1.00 71.22 H new ATOM 0 HE2 TYR A 16 0.952 -5.525 -12.986 1.00 71.53 H new ATOM 0 HH TYR A 16 2.958 -3.726 -12.525 1.00 21.25 H new ATOM 258 N LYS A 17 -4.805 -1.773 -10.309 1.00 44.05 N ATOM 259 CA LYS A 17 -5.117 -0.365 -10.093 1.00 74.32 C ATOM 260 C LYS A 17 -4.017 0.319 -9.289 1.00 44.44 C ATOM 261 O LYS A 17 -3.723 -0.074 -8.162 1.00 23.25 O ATOM 262 CB LYS A 17 -6.457 -0.225 -9.366 1.00 62.14 C ATOM 263 CG LYS A 17 -7.619 0.097 -10.290 1.00 30.13 C ATOM 264 CD LYS A 17 -8.942 0.091 -9.543 1.00 75.22 C ATOM 265 CE LYS A 17 -9.680 -1.227 -9.726 1.00 43.15 C ATOM 266 NZ LYS A 17 -10.212 -1.749 -8.437 1.00 53.54 N ATOM 0 H LYS A 17 -5.051 -2.384 -9.530 1.00 44.05 H new ATOM 0 HA LYS A 17 -5.186 0.120 -11.067 1.00 74.32 H new ATOM 0 HB2 LYS A 17 -6.672 -1.153 -8.835 1.00 62.14 H new ATOM 0 HB3 LYS A 17 -6.373 0.560 -8.614 1.00 62.14 H new ATOM 0 HG2 LYS A 17 -7.462 1.074 -10.747 1.00 30.13 H new ATOM 0 HG3 LYS A 17 -7.654 -0.632 -11.100 1.00 30.13 H new ATOM 0 HD2 LYS A 17 -8.763 0.264 -8.482 1.00 75.22 H new ATOM 0 HD3 LYS A 17 -9.566 0.911 -9.899 1.00 75.22 H new ATOM 0 HE2 LYS A 17 -10.502 -1.088 -10.428 1.00 43.15 H new ATOM 0 HE3 LYS A 17 -9.006 -1.963 -10.165 1.00 43.15 H new ATOM 0 HZ1 LYS A 17 -10.708 -2.648 -8.605 1.00 53.54 H new ATOM 0 HZ2 LYS A 17 -9.426 -1.906 -7.775 1.00 53.54 H new ATOM 0 HZ3 LYS A 17 -10.875 -1.059 -8.030 1.00 53.54 H new ATOM 280 N ASN A 18 -3.413 1.347 -9.877 1.00 64.04 N ATOM 281 CA ASN A 18 -2.345 2.087 -9.215 1.00 2.12 C ATOM 282 C ASN A 18 -2.910 3.016 -8.144 1.00 62.23 C ATOM 283 O ASN A 18 -4.121 3.218 -8.060 1.00 52.42 O ATOM 284 CB ASN A 18 -1.546 2.897 -10.238 1.00 60.43 C ATOM 285 CG ASN A 18 -2.432 3.529 -11.294 1.00 71.21 C ATOM 286 OD1 ASN A 18 -3.321 4.418 -10.866 1.00 24.42 O flip ATOM 287 ND2 ASN A 18 -2.319 3.222 -12.481 1.00 23.24 N flip ATOM 0 H ASN A 18 -3.645 1.686 -10.811 1.00 64.04 H new ATOM 0 HA ASN A 18 -1.682 1.367 -8.735 1.00 2.12 H new ATOM 0 HB2 ASN A 18 -0.987 3.678 -9.722 1.00 60.43 H new ATOM 0 HB3 ASN A 18 -0.816 2.248 -10.721 1.00 60.43 H new ATOM 0 HD21 ASN A 18 -1.622 2.534 -12.766 1.00 23.24 H new ATOM 0 HD22 ASN A 18 -2.922 3.656 -13.180 1.00 23.24 H new ATOM 294 N ASP A 19 -2.024 3.578 -7.329 1.00 71.51 N ATOM 295 CA ASP A 19 -2.433 4.486 -6.265 1.00 15.43 C ATOM 296 C ASP A 19 -3.243 5.651 -6.826 1.00 42.31 C ATOM 297 O ASP A 19 -4.070 6.238 -6.129 1.00 75.34 O ATOM 298 CB ASP A 19 -1.208 5.014 -5.516 1.00 55.12 C ATOM 299 CG ASP A 19 -1.368 4.929 -4.011 1.00 75.21 C ATOM 300 OD1 ASP A 19 -2.383 5.439 -3.492 1.00 54.20 O ATOM 301 OD2 ASP A 19 -0.479 4.351 -3.352 1.00 72.22 O ATOM 0 H ASP A 19 -1.018 3.420 -7.385 1.00 71.51 H new ATOM 0 HA ASP A 19 -3.062 3.931 -5.570 1.00 15.43 H new ATOM 0 HB2 ASP A 19 -0.328 4.445 -5.818 1.00 55.12 H new ATOM 0 HB3 ASP A 19 -1.030 6.051 -5.801 1.00 55.12 H new ATOM 306 N ALA A 20 -2.997 5.982 -8.090 1.00 23.53 N ATOM 307 CA ALA A 20 -3.703 7.075 -8.745 1.00 1.42 C ATOM 308 C ALA A 20 -5.181 6.746 -8.922 1.00 53.31 C ATOM 309 O ALA A 20 -5.989 7.621 -9.231 1.00 14.15 O ATOM 310 CB ALA A 20 -3.064 7.385 -10.090 1.00 50.25 C ATOM 0 H ALA A 20 -2.313 5.508 -8.680 1.00 23.53 H new ATOM 0 HA ALA A 20 -3.628 7.956 -8.108 1.00 1.42 H new ATOM 0 HB1 ALA A 20 -3.602 8.204 -10.568 1.00 50.25 H new ATOM 0 HB2 ALA A 20 -2.023 7.673 -9.941 1.00 50.25 H new ATOM 0 HB3 ALA A 20 -3.108 6.501 -10.726 1.00 50.25 H new ATOM 316 N GLY A 21 -5.528 5.478 -8.726 1.00 33.22 N ATOM 317 CA GLY A 21 -6.909 5.056 -8.870 1.00 33.35 C ATOM 318 C GLY A 21 -7.226 4.578 -10.273 1.00 35.24 C ATOM 319 O GLY A 21 -8.226 3.893 -10.493 1.00 2.13 O ATOM 0 H GLY A 21 -4.877 4.735 -8.470 1.00 33.22 H new ATOM 0 HA2 GLY A 21 -7.117 4.255 -8.161 1.00 33.35 H new ATOM 0 HA3 GLY A 21 -7.568 5.886 -8.615 1.00 33.35 H new ATOM 323 N LYS A 22 -6.375 4.940 -11.226 1.00 1.20 N ATOM 324 CA LYS A 22 -6.568 4.545 -12.616 1.00 74.01 C ATOM 325 C LYS A 22 -6.097 3.112 -12.845 1.00 40.51 C ATOM 326 O LYS A 22 -5.130 2.662 -12.231 1.00 63.32 O ATOM 327 CB LYS A 22 -5.814 5.496 -13.548 1.00 14.40 C ATOM 328 CG LYS A 22 -6.521 6.823 -13.764 1.00 11.43 C ATOM 329 CD LYS A 22 -5.594 7.854 -14.385 1.00 2.51 C ATOM 330 CE LYS A 22 -5.304 8.995 -13.422 1.00 0.52 C ATOM 331 NZ LYS A 22 -6.489 9.877 -13.233 1.00 73.14 N ATOM 0 H LYS A 22 -5.543 5.507 -11.061 1.00 1.20 H new ATOM 0 HA LYS A 22 -7.634 4.598 -12.838 1.00 74.01 H new ATOM 0 HB2 LYS A 22 -4.823 5.685 -13.136 1.00 14.40 H new ATOM 0 HB3 LYS A 22 -5.671 5.009 -14.512 1.00 14.40 H new ATOM 0 HG2 LYS A 22 -7.386 6.674 -14.410 1.00 11.43 H new ATOM 0 HG3 LYS A 22 -6.895 7.196 -12.811 1.00 11.43 H new ATOM 0 HD2 LYS A 22 -4.659 7.376 -14.676 1.00 2.51 H new ATOM 0 HD3 LYS A 22 -6.046 8.250 -15.294 1.00 2.51 H new ATOM 0 HE2 LYS A 22 -4.997 8.588 -12.459 1.00 0.52 H new ATOM 0 HE3 LYS A 22 -4.469 9.585 -13.799 1.00 0.52 H new ATOM 0 HZ1 LYS A 22 -6.250 10.642 -12.570 1.00 73.14 H new ATOM 0 HZ2 LYS A 22 -6.767 10.286 -14.148 1.00 73.14 H new ATOM 0 HZ3 LYS A 22 -7.279 9.320 -12.849 1.00 73.14 H new ATOM 345 N ASP A 23 -6.785 2.403 -13.733 1.00 32.15 N ATOM 346 CA ASP A 23 -6.435 1.022 -14.044 1.00 50.15 C ATOM 347 C ASP A 23 -5.213 0.964 -14.956 1.00 31.12 C ATOM 348 O ASP A 23 -5.184 1.591 -16.015 1.00 52.04 O ATOM 349 CB ASP A 23 -7.616 0.311 -14.708 1.00 2.51 C ATOM 350 CG ASP A 23 -8.603 -0.237 -13.697 1.00 74.31 C ATOM 351 OD1 ASP A 23 -9.374 0.562 -13.125 1.00 43.41 O ATOM 352 OD2 ASP A 23 -8.607 -1.467 -13.479 1.00 3.35 O ATOM 0 H ASP A 23 -7.588 2.762 -14.250 1.00 32.15 H new ATOM 0 HA ASP A 23 -6.194 0.515 -13.110 1.00 50.15 H new ATOM 0 HB2 ASP A 23 -8.129 1.007 -15.372 1.00 2.51 H new ATOM 0 HB3 ASP A 23 -7.244 -0.505 -15.327 1.00 2.51 H new ATOM 357 N THR A 24 -4.203 0.207 -14.536 1.00 55.43 N ATOM 358 CA THR A 24 -2.978 0.069 -15.313 1.00 20.02 C ATOM 359 C THR A 24 -2.678 -1.396 -15.610 1.00 4.35 C ATOM 360 O THR A 24 -3.030 -2.282 -14.831 1.00 73.23 O ATOM 361 CB THR A 24 -1.775 0.690 -14.578 1.00 65.45 C ATOM 362 OG1 THR A 24 -0.772 1.079 -15.524 1.00 2.25 O ATOM 363 CG2 THR A 24 -1.183 -0.295 -13.581 1.00 11.22 C ATOM 0 H THR A 24 -4.210 -0.319 -13.662 1.00 55.43 H new ATOM 0 HA THR A 24 -3.136 0.602 -16.251 1.00 20.02 H new ATOM 0 HB THR A 24 -2.123 1.568 -14.034 1.00 65.45 H new ATOM 0 HG1 THR A 24 -0.011 1.475 -15.050 1.00 2.25 H new ATOM 0 HG21 THR A 24 -0.335 0.166 -13.074 1.00 11.22 H new ATOM 0 HG22 THR A 24 -1.940 -0.568 -12.846 1.00 11.22 H new ATOM 0 HG23 THR A 24 -0.849 -1.189 -14.107 1.00 11.22 H new ATOM 371 N PHE A 25 -2.023 -1.644 -16.739 1.00 54.44 N ATOM 372 CA PHE A 25 -1.675 -3.002 -17.139 1.00 75.20 C ATOM 373 C PHE A 25 -0.227 -3.076 -17.613 1.00 2.32 C ATOM 374 O PHE A 25 0.238 -2.213 -18.358 1.00 51.31 O ATOM 375 CB PHE A 25 -2.612 -3.486 -18.248 1.00 42.23 C ATOM 376 CG PHE A 25 -2.817 -2.477 -19.342 1.00 45.01 C ATOM 377 CD1 PHE A 25 -1.872 -2.319 -20.343 1.00 64.41 C ATOM 378 CD2 PHE A 25 -3.954 -1.686 -19.369 1.00 3.21 C ATOM 379 CE1 PHE A 25 -2.057 -1.392 -21.351 1.00 70.34 C ATOM 380 CE2 PHE A 25 -4.145 -0.757 -20.375 1.00 23.43 C ATOM 381 CZ PHE A 25 -3.195 -0.610 -21.366 1.00 43.54 C ATOM 0 H PHE A 25 -1.722 -0.922 -17.393 1.00 54.44 H new ATOM 0 HA PHE A 25 -1.787 -3.650 -16.269 1.00 75.20 H new ATOM 0 HB2 PHE A 25 -2.208 -4.402 -18.680 1.00 42.23 H new ATOM 0 HB3 PHE A 25 -3.578 -3.739 -17.812 1.00 42.23 H new ATOM 0 HD1 PHE A 25 -0.980 -2.928 -20.335 1.00 64.41 H new ATOM 0 HD2 PHE A 25 -4.700 -1.796 -18.595 1.00 3.21 H new ATOM 0 HE1 PHE A 25 -1.313 -1.279 -22.126 1.00 70.34 H new ATOM 0 HE2 PHE A 25 -5.036 -0.147 -20.386 1.00 23.43 H new ATOM 0 HZ PHE A 25 -3.342 0.116 -22.152 1.00 43.54 H new ATOM 391 N ILE A 26 0.481 -4.111 -17.174 1.00 72.33 N ATOM 392 CA ILE A 26 1.876 -4.298 -17.553 1.00 52.04 C ATOM 393 C ILE A 26 2.123 -5.714 -18.062 1.00 35.32 C ATOM 394 O ILE A 26 1.458 -6.662 -17.641 1.00 51.44 O ATOM 395 CB ILE A 26 2.823 -4.016 -16.372 1.00 31.40 C ATOM 396 CG1 ILE A 26 4.273 -3.957 -16.856 1.00 23.44 C ATOM 397 CG2 ILE A 26 2.660 -5.081 -15.297 1.00 40.04 C ATOM 398 CD1 ILE A 26 5.059 -2.806 -16.269 1.00 4.11 C ATOM 0 H ILE A 26 0.111 -4.833 -16.555 1.00 72.33 H new ATOM 0 HA ILE A 26 2.084 -3.586 -18.352 1.00 52.04 H new ATOM 0 HB ILE A 26 2.564 -3.049 -15.940 1.00 31.40 H new ATOM 0 HG12 ILE A 26 4.771 -4.893 -16.602 1.00 23.44 H new ATOM 0 HG13 ILE A 26 4.282 -3.876 -17.943 1.00 23.44 H new ATOM 0 HG21 ILE A 26 3.336 -4.868 -14.469 1.00 40.04 H new ATOM 0 HG22 ILE A 26 1.632 -5.079 -14.936 1.00 40.04 H new ATOM 0 HG23 ILE A 26 2.896 -6.059 -15.715 1.00 40.04 H new ATOM 0 HD11 ILE A 26 6.078 -2.826 -16.656 1.00 4.11 H new ATOM 0 HD12 ILE A 26 4.585 -1.864 -16.544 1.00 4.11 H new ATOM 0 HD13 ILE A 26 5.081 -2.897 -15.183 1.00 4.11 H new ATOM 410 N LYS A 27 3.084 -5.853 -18.968 1.00 41.53 N ATOM 411 CA LYS A 27 3.423 -7.153 -19.533 1.00 75.41 C ATOM 412 C LYS A 27 4.576 -7.795 -18.769 1.00 31.15 C ATOM 413 O LYS A 27 5.481 -7.106 -18.297 1.00 62.22 O ATOM 414 CB LYS A 27 3.794 -7.010 -21.011 1.00 14.11 C ATOM 415 CG LYS A 27 4.770 -5.879 -21.286 1.00 30.42 C ATOM 416 CD LYS A 27 4.050 -4.615 -21.724 1.00 61.01 C ATOM 417 CE LYS A 27 5.029 -3.483 -21.999 1.00 75.52 C ATOM 418 NZ LYS A 27 4.758 -2.821 -23.305 1.00 73.32 N ATOM 0 H LYS A 27 3.643 -5.079 -19.327 1.00 41.53 H new ATOM 0 HA LYS A 27 2.548 -7.797 -19.445 1.00 75.41 H new ATOM 0 HB2 LYS A 27 4.228 -7.947 -21.360 1.00 14.11 H new ATOM 0 HB3 LYS A 27 2.886 -6.844 -21.591 1.00 14.11 H new ATOM 0 HG2 LYS A 27 5.353 -5.674 -20.388 1.00 30.42 H new ATOM 0 HG3 LYS A 27 5.474 -6.185 -22.060 1.00 30.42 H new ATOM 0 HD2 LYS A 27 3.467 -4.820 -22.622 1.00 61.01 H new ATOM 0 HD3 LYS A 27 3.346 -4.309 -20.950 1.00 61.01 H new ATOM 0 HE2 LYS A 27 4.966 -2.746 -21.198 1.00 75.52 H new ATOM 0 HE3 LYS A 27 6.047 -3.874 -21.994 1.00 75.52 H new ATOM 0 HZ1 LYS A 27 5.446 -2.056 -23.456 1.00 73.32 H new ATOM 0 HZ2 LYS A 27 4.843 -3.518 -24.072 1.00 73.32 H new ATOM 0 HZ3 LYS A 27 3.796 -2.426 -23.301 1.00 73.32 H new ATOM 432 N CYS A 28 4.538 -9.118 -18.650 1.00 71.12 N ATOM 433 CA CYS A 28 5.580 -9.853 -17.944 1.00 60.41 C ATOM 434 C CYS A 28 6.541 -10.515 -18.928 1.00 1.32 C ATOM 435 O CYS A 28 6.174 -10.873 -20.047 1.00 71.10 O ATOM 436 CB CYS A 28 4.957 -10.913 -17.032 1.00 44.43 C ATOM 437 SG CYS A 28 5.156 -10.572 -15.254 1.00 22.43 S ATOM 0 H CYS A 28 3.796 -9.703 -19.034 1.00 71.12 H new ATOM 0 HA CYS A 28 6.141 -9.144 -17.336 1.00 60.41 H new ATOM 0 HB2 CYS A 28 3.894 -10.993 -17.259 1.00 44.43 H new ATOM 0 HB3 CYS A 28 5.405 -11.881 -17.258 1.00 44.43 H new ATOM 442 N PRO A 29 7.802 -10.681 -18.502 1.00 0.11 N ATOM 443 CA PRO A 29 8.842 -11.300 -19.329 1.00 72.30 C ATOM 444 C PRO A 29 8.609 -12.794 -19.530 1.00 42.24 C ATOM 445 O PRO A 29 7.834 -13.416 -18.803 1.00 45.23 O ATOM 446 CB PRO A 29 10.123 -11.062 -18.526 1.00 32.24 C ATOM 447 CG PRO A 29 9.665 -10.925 -17.115 1.00 21.44 C ATOM 448 CD PRO A 29 8.310 -10.277 -17.180 1.00 33.41 C ATOM 0 HA PRO A 29 8.869 -10.878 -20.334 1.00 72.30 H new ATOM 0 HB2 PRO A 29 10.820 -11.893 -18.637 1.00 32.24 H new ATOM 0 HB3 PRO A 29 10.641 -10.164 -18.863 1.00 32.24 H new ATOM 0 HG2 PRO A 29 9.609 -11.898 -16.627 1.00 21.44 H new ATOM 0 HG3 PRO A 29 10.361 -10.317 -16.536 1.00 21.44 H new ATOM 0 HD2 PRO A 29 7.660 -10.623 -16.377 1.00 33.41 H new ATOM 0 HD3 PRO A 29 8.378 -9.193 -17.090 1.00 33.41 H new ATOM 456 N LYS A 30 9.285 -13.365 -20.522 1.00 10.32 N ATOM 457 CA LYS A 30 9.154 -14.786 -20.819 1.00 31.24 C ATOM 458 C LYS A 30 10.153 -15.606 -20.008 1.00 43.43 C ATOM 459 O LYS A 30 10.321 -16.803 -20.239 1.00 32.41 O ATOM 460 CB LYS A 30 9.365 -15.038 -22.313 1.00 40.33 C ATOM 461 CG LYS A 30 8.086 -14.963 -23.129 1.00 41.12 C ATOM 462 CD LYS A 30 8.005 -16.091 -24.144 1.00 44.22 C ATOM 463 CE LYS A 30 6.564 -16.492 -24.418 1.00 61.12 C ATOM 464 NZ LYS A 30 6.442 -17.943 -24.730 1.00 20.21 N ATOM 0 H LYS A 30 9.929 -12.864 -21.134 1.00 10.32 H new ATOM 0 HA LYS A 30 8.146 -15.097 -20.543 1.00 31.24 H new ATOM 0 HB2 LYS A 30 10.076 -14.308 -22.699 1.00 40.33 H new ATOM 0 HB3 LYS A 30 9.814 -16.022 -22.447 1.00 40.33 H new ATOM 0 HG2 LYS A 30 7.225 -15.010 -22.462 1.00 41.12 H new ATOM 0 HG3 LYS A 30 8.038 -14.004 -23.645 1.00 41.12 H new ATOM 0 HD2 LYS A 30 8.480 -15.780 -25.074 1.00 44.22 H new ATOM 0 HD3 LYS A 30 8.560 -16.954 -23.776 1.00 44.22 H new ATOM 0 HE2 LYS A 30 5.949 -16.254 -23.550 1.00 61.12 H new ATOM 0 HE3 LYS A 30 6.177 -15.907 -25.252 1.00 61.12 H new ATOM 0 HZ1 LYS A 30 5.445 -18.177 -24.911 1.00 20.21 H new ATOM 0 HZ2 LYS A 30 7.008 -18.165 -25.574 1.00 20.21 H new ATOM 0 HZ3 LYS A 30 6.788 -18.502 -23.924 1.00 20.21 H new ATOM 478 N PHE A 31 10.814 -14.953 -19.058 1.00 1.11 N ATOM 479 CA PHE A 31 11.797 -15.622 -18.213 1.00 14.41 C ATOM 480 C PHE A 31 11.110 -16.445 -17.127 1.00 52.30 C ATOM 481 O PHE A 31 9.987 -16.144 -16.722 1.00 12.11 O ATOM 482 CB PHE A 31 12.734 -14.595 -17.574 1.00 42.10 C ATOM 483 CG PHE A 31 13.664 -13.940 -18.555 1.00 54.33 C ATOM 484 CD1 PHE A 31 14.475 -14.704 -19.378 1.00 73.22 C ATOM 485 CD2 PHE A 31 13.726 -12.559 -18.654 1.00 64.04 C ATOM 486 CE1 PHE A 31 15.331 -14.104 -20.283 1.00 31.45 C ATOM 487 CE2 PHE A 31 14.580 -11.954 -19.557 1.00 41.30 C ATOM 488 CZ PHE A 31 15.384 -12.727 -20.371 1.00 63.22 C ATOM 0 H PHE A 31 10.687 -13.962 -18.854 1.00 1.11 H new ATOM 0 HA PHE A 31 12.381 -16.296 -18.840 1.00 14.41 H new ATOM 0 HB2 PHE A 31 12.137 -13.827 -17.083 1.00 42.10 H new ATOM 0 HB3 PHE A 31 13.323 -15.085 -16.799 1.00 42.10 H new ATOM 0 HD1 PHE A 31 14.438 -15.781 -19.312 1.00 73.22 H new ATOM 0 HD2 PHE A 31 13.101 -11.949 -18.019 1.00 64.04 H new ATOM 0 HE1 PHE A 31 15.957 -14.711 -20.920 1.00 31.45 H new ATOM 0 HE2 PHE A 31 14.618 -10.877 -19.626 1.00 41.30 H new ATOM 0 HZ PHE A 31 16.053 -12.255 -21.075 1.00 63.22 H new ATOM 498 N ASP A 32 11.792 -17.485 -16.661 1.00 4.31 N ATOM 499 CA ASP A 32 11.250 -18.352 -15.622 1.00 15.02 C ATOM 500 C ASP A 32 11.065 -17.585 -14.316 1.00 22.52 C ATOM 501 O ASP A 32 10.348 -18.029 -13.420 1.00 70.33 O ATOM 502 CB ASP A 32 12.170 -19.553 -15.397 1.00 40.44 C ATOM 503 CG ASP A 32 11.710 -20.784 -16.153 1.00 1.10 C ATOM 504 OD1 ASP A 32 10.883 -20.639 -17.078 1.00 1.43 O ATOM 505 OD2 ASP A 32 12.178 -21.893 -15.820 1.00 52.31 O ATOM 0 H ASP A 32 12.722 -17.748 -16.987 1.00 4.31 H new ATOM 0 HA ASP A 32 10.275 -18.709 -15.954 1.00 15.02 H new ATOM 0 HB2 ASP A 32 13.182 -19.295 -15.709 1.00 40.44 H new ATOM 0 HB3 ASP A 32 12.213 -19.779 -14.332 1.00 40.44 H new ATOM 510 N ASN A 33 11.719 -16.433 -14.215 1.00 10.32 N ATOM 511 CA ASN A 33 11.628 -15.605 -13.017 1.00 65.13 C ATOM 512 C ASN A 33 10.228 -15.019 -12.866 1.00 31.35 C ATOM 513 O ASN A 33 9.746 -14.815 -11.751 1.00 53.44 O ATOM 514 CB ASN A 33 12.662 -14.478 -13.072 1.00 13.02 C ATOM 515 CG ASN A 33 13.534 -14.433 -11.832 1.00 40.11 C ATOM 516 OD1 ASN A 33 14.761 -14.401 -11.924 1.00 3.20 O ATOM 517 ND2 ASN A 33 12.902 -14.431 -10.664 1.00 42.51 N ATOM 0 H ASN A 33 12.318 -16.051 -14.947 1.00 10.32 H new ATOM 0 HA ASN A 33 11.833 -16.236 -12.152 1.00 65.13 H new ATOM 0 HB2 ASN A 33 13.292 -14.609 -13.952 1.00 13.02 H new ATOM 0 HB3 ASN A 33 12.149 -13.523 -13.187 1.00 13.02 H new ATOM 0 HD21 ASN A 33 13.436 -14.402 -9.795 1.00 42.51 H new ATOM 0 HD22 ASN A 33 11.883 -14.458 -10.636 1.00 42.51 H new ATOM 524 N LYS A 34 9.579 -14.752 -13.994 1.00 0.13 N ATOM 525 CA LYS A 34 8.233 -14.192 -13.988 1.00 51.53 C ATOM 526 C LYS A 34 7.502 -14.519 -15.287 1.00 1.15 C ATOM 527 O LYS A 34 7.982 -14.209 -16.377 1.00 3.41 O ATOM 528 CB LYS A 34 8.290 -12.675 -13.791 1.00 45.05 C ATOM 529 CG LYS A 34 8.130 -12.243 -12.344 1.00 53.13 C ATOM 530 CD LYS A 34 9.175 -11.212 -11.951 1.00 34.45 C ATOM 531 CE LYS A 34 10.576 -11.804 -11.970 1.00 52.11 C ATOM 532 NZ LYS A 34 11.584 -10.861 -11.410 1.00 74.50 N ATOM 0 H LYS A 34 9.964 -14.915 -14.925 1.00 0.13 H new ATOM 0 HA LYS A 34 7.684 -14.640 -13.159 1.00 51.53 H new ATOM 0 HB2 LYS A 34 9.242 -12.304 -14.169 1.00 45.05 H new ATOM 0 HB3 LYS A 34 7.506 -12.210 -14.389 1.00 45.05 H new ATOM 0 HG2 LYS A 34 7.133 -11.827 -12.196 1.00 53.13 H new ATOM 0 HG3 LYS A 34 8.213 -13.113 -11.692 1.00 53.13 H new ATOM 0 HD2 LYS A 34 9.127 -10.365 -12.635 1.00 34.45 H new ATOM 0 HD3 LYS A 34 8.954 -10.830 -10.955 1.00 34.45 H new ATOM 0 HE2 LYS A 34 10.587 -12.730 -11.396 1.00 52.11 H new ATOM 0 HE3 LYS A 34 10.848 -12.061 -12.994 1.00 52.11 H new ATOM 0 HZ1 LYS A 34 12.526 -11.301 -11.440 1.00 74.50 H new ATOM 0 HZ2 LYS A 34 11.592 -9.987 -11.973 1.00 74.50 H new ATOM 0 HZ3 LYS A 34 11.339 -10.636 -10.425 1.00 74.50 H new ATOM 546 N LYS A 35 6.337 -15.146 -15.162 1.00 64.34 N ATOM 547 CA LYS A 35 5.538 -15.514 -16.325 1.00 51.42 C ATOM 548 C LYS A 35 4.125 -15.912 -15.910 1.00 63.12 C ATOM 549 O LYS A 35 3.851 -16.126 -14.729 1.00 23.50 O ATOM 550 CB LYS A 35 6.202 -16.665 -17.083 1.00 61.14 C ATOM 551 CG LYS A 35 7.055 -16.210 -18.255 1.00 75.13 C ATOM 552 CD LYS A 35 7.235 -17.320 -19.277 1.00 44.13 C ATOM 553 CE LYS A 35 7.876 -18.551 -18.656 1.00 21.35 C ATOM 554 NZ LYS A 35 8.629 -19.352 -19.660 1.00 73.23 N ATOM 0 H LYS A 35 5.925 -15.410 -14.267 1.00 64.34 H new ATOM 0 HA LYS A 35 5.474 -14.645 -16.980 1.00 51.42 H new ATOM 0 HB2 LYS A 35 6.824 -17.234 -16.391 1.00 61.14 H new ATOM 0 HB3 LYS A 35 5.430 -17.342 -17.448 1.00 61.14 H new ATOM 0 HG2 LYS A 35 6.590 -15.347 -18.732 1.00 75.13 H new ATOM 0 HG3 LYS A 35 8.031 -15.886 -17.892 1.00 75.13 H new ATOM 0 HD2 LYS A 35 6.267 -17.587 -19.700 1.00 44.13 H new ATOM 0 HD3 LYS A 35 7.854 -16.962 -20.099 1.00 44.13 H new ATOM 0 HE2 LYS A 35 8.550 -18.245 -17.856 1.00 21.35 H new ATOM 0 HE3 LYS A 35 7.104 -19.172 -18.201 1.00 21.35 H new ATOM 0 HZ1 LYS A 35 9.079 -20.164 -19.190 1.00 73.23 H new ATOM 0 HZ2 LYS A 35 7.975 -19.695 -20.392 1.00 73.23 H new ATOM 0 HZ3 LYS A 35 9.360 -18.758 -20.100 1.00 73.23 H new ATOM 568 N CYS A 36 3.232 -16.011 -16.889 1.00 32.02 N ATOM 569 CA CYS A 36 1.847 -16.385 -16.626 1.00 44.11 C ATOM 570 C CYS A 36 1.618 -17.864 -16.924 1.00 15.25 C ATOM 571 O CYS A 36 1.806 -18.319 -18.052 1.00 52.24 O ATOM 572 CB CYS A 36 0.898 -15.530 -17.468 1.00 72.51 C ATOM 573 SG CYS A 36 0.669 -13.836 -16.841 1.00 15.42 S ATOM 0 H CYS A 36 3.443 -15.837 -17.872 1.00 32.02 H new ATOM 0 HA CYS A 36 1.643 -16.209 -15.570 1.00 44.11 H new ATOM 0 HB2 CYS A 36 1.280 -15.480 -18.488 1.00 72.51 H new ATOM 0 HB3 CYS A 36 -0.073 -16.023 -17.515 1.00 72.51 H new ATOM 578 N THR A 37 1.209 -18.611 -15.902 1.00 52.34 N ATOM 579 CA THR A 37 0.954 -20.038 -16.053 1.00 51.31 C ATOM 580 C THR A 37 -0.453 -20.292 -16.581 1.00 73.11 C ATOM 581 O THR A 37 -0.691 -21.260 -17.303 1.00 72.35 O ATOM 582 CB THR A 37 1.132 -20.784 -14.717 1.00 75.24 C ATOM 583 OG1 THR A 37 0.485 -20.063 -13.663 1.00 55.22 O ATOM 584 CG2 THR A 37 2.606 -20.960 -14.388 1.00 22.02 C ATOM 0 H THR A 37 1.048 -18.251 -14.961 1.00 52.34 H new ATOM 0 HA THR A 37 1.682 -20.416 -16.771 1.00 51.31 H new ATOM 0 HB THR A 37 0.678 -21.770 -14.814 1.00 75.24 H new ATOM 0 HG1 THR A 37 1.093 -19.379 -13.313 1.00 55.22 H new ATOM 0 HG21 THR A 37 2.707 -21.489 -13.440 1.00 22.02 H new ATOM 0 HG22 THR A 37 3.089 -21.535 -15.178 1.00 22.02 H new ATOM 0 HG23 THR A 37 3.081 -19.982 -14.309 1.00 22.02 H new ATOM 592 N LYS A 38 -1.384 -19.417 -16.217 1.00 11.41 N ATOM 593 CA LYS A 38 -2.769 -19.545 -16.655 1.00 42.53 C ATOM 594 C LYS A 38 -3.434 -18.176 -16.762 1.00 72.13 C ATOM 595 O LYS A 38 -2.903 -17.178 -16.276 1.00 13.52 O ATOM 596 CB LYS A 38 -3.553 -20.430 -15.684 1.00 70.24 C ATOM 597 CG LYS A 38 -4.630 -21.265 -16.357 1.00 5.35 C ATOM 598 CD LYS A 38 -4.861 -22.574 -15.620 1.00 51.35 C ATOM 599 CE LYS A 38 -6.060 -23.324 -16.181 1.00 11.54 C ATOM 600 NZ LYS A 38 -6.630 -24.277 -15.189 1.00 75.22 N ATOM 0 H LYS A 38 -1.204 -18.610 -15.619 1.00 11.41 H new ATOM 0 HA LYS A 38 -2.771 -20.009 -17.641 1.00 42.53 H new ATOM 0 HB2 LYS A 38 -2.859 -21.094 -15.169 1.00 70.24 H new ATOM 0 HB3 LYS A 38 -4.015 -19.800 -14.924 1.00 70.24 H new ATOM 0 HG2 LYS A 38 -5.560 -20.699 -16.395 1.00 5.35 H new ATOM 0 HG3 LYS A 38 -4.341 -21.472 -17.387 1.00 5.35 H new ATOM 0 HD2 LYS A 38 -3.971 -23.198 -15.697 1.00 51.35 H new ATOM 0 HD3 LYS A 38 -5.019 -22.373 -14.560 1.00 51.35 H new ATOM 0 HE2 LYS A 38 -6.827 -22.610 -16.482 1.00 11.54 H new ATOM 0 HE3 LYS A 38 -5.762 -23.868 -17.077 1.00 11.54 H new ATOM 0 HZ1 LYS A 38 -7.445 -24.769 -15.608 1.00 75.22 H new ATOM 0 HZ2 LYS A 38 -5.906 -24.974 -14.921 1.00 75.22 H new ATOM 0 HZ3 LYS A 38 -6.938 -23.755 -14.344 1.00 75.22 H new ATOM 614 N ASP A 39 -4.599 -18.138 -17.400 1.00 61.01 N ATOM 615 CA ASP A 39 -5.338 -16.892 -17.568 1.00 71.33 C ATOM 616 C ASP A 39 -6.195 -16.599 -16.341 1.00 11.11 C ATOM 617 O ASP A 39 -6.547 -17.505 -15.586 1.00 44.24 O ATOM 618 CB ASP A 39 -6.220 -16.962 -18.816 1.00 45.03 C ATOM 619 CG ASP A 39 -7.519 -17.702 -18.567 1.00 1.02 C ATOM 620 OD1 ASP A 39 -7.509 -18.665 -17.773 1.00 34.53 O ATOM 621 OD2 ASP A 39 -8.545 -17.318 -19.166 1.00 73.23 O ATOM 0 H ASP A 39 -5.052 -18.955 -17.809 1.00 61.01 H new ATOM 0 HA ASP A 39 -4.617 -16.084 -17.687 1.00 71.33 H new ATOM 0 HB2 ASP A 39 -6.441 -15.951 -19.158 1.00 45.03 H new ATOM 0 HB3 ASP A 39 -5.671 -17.457 -19.618 1.00 45.03 H new ATOM 626 N ASN A 40 -6.527 -15.327 -16.147 1.00 42.54 N ATOM 627 CA ASN A 40 -7.341 -14.913 -15.010 1.00 73.44 C ATOM 628 C ASN A 40 -6.597 -15.138 -13.698 1.00 30.43 C ATOM 629 O ASN A 40 -7.186 -15.072 -12.620 1.00 23.34 O ATOM 630 CB ASN A 40 -8.664 -15.682 -14.998 1.00 31.11 C ATOM 631 CG ASN A 40 -9.797 -14.874 -14.394 1.00 24.41 C ATOM 632 OD1 ASN A 40 -10.562 -14.227 -15.108 1.00 73.45 O ATOM 633 ND2 ASN A 40 -9.907 -14.908 -13.071 1.00 33.40 N ATOM 0 H ASN A 40 -6.245 -14.565 -16.763 1.00 42.54 H new ATOM 0 HA ASN A 40 -7.548 -13.848 -15.111 1.00 73.44 H new ATOM 0 HB2 ASN A 40 -8.926 -15.965 -16.018 1.00 31.11 H new ATOM 0 HB3 ASN A 40 -8.539 -16.606 -14.433 1.00 31.11 H new ATOM 0 HD21 ASN A 40 -10.649 -14.384 -12.607 1.00 33.40 H new ATOM 0 HD22 ASN A 40 -9.250 -15.459 -12.519 1.00 33.40 H new ATOM 640 N ASN A 41 -5.299 -15.404 -13.798 1.00 64.11 N ATOM 641 CA ASN A 41 -4.473 -15.639 -12.619 1.00 12.11 C ATOM 642 C ASN A 41 -4.326 -14.363 -11.795 1.00 34.32 C ATOM 643 O ASN A 41 -5.001 -13.365 -12.049 1.00 62.23 O ATOM 644 CB ASN A 41 -3.093 -16.155 -13.031 1.00 40.43 C ATOM 645 CG ASN A 41 -2.781 -17.513 -12.434 1.00 72.20 C ATOM 646 OD1 ASN A 41 -3.264 -17.855 -11.354 1.00 53.34 O ATOM 647 ND2 ASN A 41 -1.970 -18.296 -13.136 1.00 5.42 N ATOM 0 H ASN A 41 -4.796 -15.462 -14.683 1.00 64.11 H new ATOM 0 HA ASN A 41 -4.966 -16.393 -12.005 1.00 12.11 H new ATOM 0 HB2 ASN A 41 -3.042 -16.219 -14.118 1.00 40.43 H new ATOM 0 HB3 ASN A 41 -2.332 -15.440 -12.717 1.00 40.43 H new ATOM 0 HD21 ASN A 41 -1.724 -19.222 -12.785 1.00 5.42 H new ATOM 0 HD22 ASN A 41 -1.593 -17.972 -14.026 1.00 5.42 H new ATOM 654 N LYS A 42 -3.440 -14.403 -10.806 1.00 22.11 N ATOM 655 CA LYS A 42 -3.202 -13.251 -9.944 1.00 64.25 C ATOM 656 C LYS A 42 -1.714 -12.921 -9.876 1.00 61.14 C ATOM 657 O LYS A 42 -0.866 -13.808 -9.975 1.00 64.23 O ATOM 658 CB LYS A 42 -3.740 -13.520 -8.537 1.00 60.55 C ATOM 659 CG LYS A 42 -4.685 -12.445 -8.032 1.00 14.32 C ATOM 660 CD LYS A 42 -6.015 -12.481 -8.766 1.00 51.43 C ATOM 661 CE LYS A 42 -6.771 -13.771 -8.488 1.00 0.22 C ATOM 662 NZ LYS A 42 -8.200 -13.516 -8.157 1.00 55.15 N ATOM 0 H LYS A 42 -2.874 -15.221 -10.581 1.00 22.11 H new ATOM 0 HA LYS A 42 -3.727 -12.396 -10.370 1.00 64.25 H new ATOM 0 HB2 LYS A 42 -4.258 -14.479 -8.532 1.00 60.55 H new ATOM 0 HB3 LYS A 42 -2.901 -13.608 -7.847 1.00 60.55 H new ATOM 0 HG2 LYS A 42 -4.854 -12.581 -6.964 1.00 14.32 H new ATOM 0 HG3 LYS A 42 -4.224 -11.465 -8.160 1.00 14.32 H new ATOM 0 HD2 LYS A 42 -6.623 -11.629 -8.461 1.00 51.43 H new ATOM 0 HD3 LYS A 42 -5.843 -12.383 -9.838 1.00 51.43 H new ATOM 0 HE2 LYS A 42 -6.711 -14.422 -9.360 1.00 0.22 H new ATOM 0 HE3 LYS A 42 -6.296 -14.300 -7.662 1.00 0.22 H new ATOM 0 HZ1 LYS A 42 -8.681 -14.420 -7.974 1.00 55.15 H new ATOM 0 HZ2 LYS A 42 -8.258 -12.915 -7.310 1.00 55.15 H new ATOM 0 HZ3 LYS A 42 -8.661 -13.034 -8.955 1.00 55.15 H new ATOM 676 N CYS A 43 -1.404 -11.640 -9.705 1.00 61.35 N ATOM 677 CA CYS A 43 -0.019 -11.193 -9.623 1.00 1.32 C ATOM 678 C CYS A 43 0.162 -10.190 -8.487 1.00 31.13 C ATOM 679 O CYS A 43 -0.799 -9.819 -7.812 1.00 10.22 O ATOM 680 CB CYS A 43 0.415 -10.563 -10.948 1.00 3.43 C ATOM 681 SG CYS A 43 -0.491 -9.043 -11.381 1.00 13.14 S ATOM 0 H CYS A 43 -2.094 -10.893 -9.621 1.00 61.35 H new ATOM 0 HA CYS A 43 0.606 -12.063 -9.420 1.00 1.32 H new ATOM 0 HB2 CYS A 43 1.480 -10.337 -10.899 1.00 3.43 H new ATOM 0 HB3 CYS A 43 0.281 -11.293 -11.746 1.00 3.43 H new ATOM 686 N THR A 44 1.401 -9.755 -8.281 1.00 10.44 N ATOM 687 CA THR A 44 1.709 -8.796 -7.227 1.00 31.33 C ATOM 688 C THR A 44 2.576 -7.659 -7.754 1.00 2.00 C ATOM 689 O THR A 44 3.492 -7.879 -8.547 1.00 21.34 O ATOM 690 CB THR A 44 2.431 -9.472 -6.046 1.00 20.50 C ATOM 691 OG1 THR A 44 2.711 -10.841 -6.362 1.00 1.22 O ATOM 692 CG2 THR A 44 1.587 -9.401 -4.783 1.00 14.14 C ATOM 0 H THR A 44 2.208 -10.052 -8.830 1.00 10.44 H new ATOM 0 HA THR A 44 0.758 -8.393 -6.879 1.00 31.33 H new ATOM 0 HB THR A 44 3.366 -8.941 -5.869 1.00 20.50 H new ATOM 0 HG1 THR A 44 3.172 -11.263 -5.607 1.00 1.22 H new ATOM 0 HG21 THR A 44 2.118 -9.885 -3.963 1.00 14.14 H new ATOM 0 HG22 THR A 44 1.400 -8.358 -4.529 1.00 14.14 H new ATOM 0 HG23 THR A 44 0.638 -9.909 -4.951 1.00 14.14 H new ATOM 700 N VAL A 45 2.282 -6.441 -7.309 1.00 25.44 N ATOM 701 CA VAL A 45 3.037 -5.269 -7.735 1.00 2.15 C ATOM 702 C VAL A 45 3.093 -4.220 -6.630 1.00 14.13 C ATOM 703 O VAL A 45 2.065 -3.841 -6.067 1.00 21.31 O ATOM 704 CB VAL A 45 2.425 -4.636 -8.998 1.00 51.11 C ATOM 705 CG1 VAL A 45 3.096 -3.307 -9.308 1.00 51.54 C ATOM 706 CG2 VAL A 45 2.538 -5.588 -10.179 1.00 63.10 C ATOM 0 H VAL A 45 1.526 -6.241 -6.654 1.00 25.44 H new ATOM 0 HA VAL A 45 4.048 -5.609 -7.961 1.00 2.15 H new ATOM 0 HB VAL A 45 1.368 -4.447 -8.813 1.00 51.11 H new ATOM 0 HG11 VAL A 45 2.650 -2.875 -10.204 1.00 51.54 H new ATOM 0 HG12 VAL A 45 2.958 -2.625 -8.469 1.00 51.54 H new ATOM 0 HG13 VAL A 45 4.161 -3.467 -9.474 1.00 51.54 H new ATOM 0 HG21 VAL A 45 2.100 -5.124 -11.063 1.00 63.10 H new ATOM 0 HG22 VAL A 45 3.588 -5.810 -10.368 1.00 63.10 H new ATOM 0 HG23 VAL A 45 2.006 -6.512 -9.953 1.00 63.10 H new ATOM 716 N ASP A 46 4.298 -3.754 -6.324 1.00 44.33 N ATOM 717 CA ASP A 46 4.489 -2.746 -5.287 1.00 75.21 C ATOM 718 C ASP A 46 5.177 -1.508 -5.852 1.00 40.23 C ATOM 719 O ASP A 46 6.182 -1.609 -6.557 1.00 74.34 O ATOM 720 CB ASP A 46 5.312 -3.321 -4.133 1.00 54.40 C ATOM 721 CG ASP A 46 5.026 -2.625 -2.816 1.00 64.34 C ATOM 722 OD1 ASP A 46 5.151 -1.384 -2.761 1.00 44.34 O ATOM 723 OD2 ASP A 46 4.677 -3.322 -1.841 1.00 64.51 O ATOM 0 H ASP A 46 5.159 -4.058 -6.779 1.00 44.33 H new ATOM 0 HA ASP A 46 3.508 -2.454 -4.913 1.00 75.21 H new ATOM 0 HB2 ASP A 46 5.098 -4.385 -4.033 1.00 54.40 H new ATOM 0 HB3 ASP A 46 6.373 -3.230 -4.366 1.00 54.40 H new ATOM 728 N THR A 47 4.629 -0.337 -5.539 1.00 64.50 N ATOM 729 CA THR A 47 5.189 0.921 -6.017 1.00 31.50 C ATOM 730 C THR A 47 6.313 1.403 -5.107 1.00 51.24 C ATOM 731 O THR A 47 7.120 2.248 -5.496 1.00 61.34 O ATOM 732 CB THR A 47 4.110 2.017 -6.107 1.00 64.43 C ATOM 733 OG1 THR A 47 2.828 1.470 -5.780 1.00 10.32 O ATOM 734 CG2 THR A 47 4.069 2.621 -7.503 1.00 34.13 C ATOM 0 H THR A 47 3.798 -0.234 -4.957 1.00 64.50 H new ATOM 0 HA THR A 47 5.588 0.732 -7.013 1.00 31.50 H new ATOM 0 HB THR A 47 4.361 2.803 -5.395 1.00 64.43 H new ATOM 0 HG1 THR A 47 2.726 1.435 -4.806 1.00 10.32 H new ATOM 0 HG21 THR A 47 3.300 3.392 -7.543 1.00 34.13 H new ATOM 0 HG22 THR A 47 5.038 3.062 -7.737 1.00 34.13 H new ATOM 0 HG23 THR A 47 3.840 1.842 -8.230 1.00 34.13 H new ATOM 742 N TYR A 48 6.360 0.862 -3.895 1.00 64.14 N ATOM 743 CA TYR A 48 7.385 1.239 -2.929 1.00 44.14 C ATOM 744 C TYR A 48 8.674 0.459 -3.170 1.00 62.11 C ATOM 745 O TYR A 48 9.771 1.010 -3.086 1.00 60.41 O ATOM 746 CB TYR A 48 6.887 0.995 -1.504 1.00 1.20 C ATOM 747 CG TYR A 48 6.939 2.225 -0.626 1.00 23.24 C ATOM 748 CD1 TYR A 48 5.986 3.228 -0.745 1.00 13.52 C ATOM 749 CD2 TYR A 48 7.942 2.384 0.323 1.00 62.55 C ATOM 750 CE1 TYR A 48 6.030 4.354 0.055 1.00 14.00 C ATOM 751 CE2 TYR A 48 7.993 3.505 1.128 1.00 61.14 C ATOM 752 CZ TYR A 48 7.035 4.487 0.990 1.00 51.40 C ATOM 753 OH TYR A 48 7.083 5.607 1.789 1.00 30.30 O ATOM 0 H TYR A 48 5.700 0.161 -3.558 1.00 64.14 H new ATOM 0 HA TYR A 48 7.595 2.301 -3.056 1.00 44.14 H new ATOM 0 HB2 TYR A 48 5.861 0.631 -1.544 1.00 1.20 H new ATOM 0 HB3 TYR A 48 7.487 0.208 -1.048 1.00 1.20 H new ATOM 0 HD1 TYR A 48 5.197 3.126 -1.475 1.00 13.52 H new ATOM 0 HD2 TYR A 48 8.695 1.617 0.433 1.00 62.55 H new ATOM 0 HE1 TYR A 48 5.282 5.125 -0.051 1.00 14.00 H new ATOM 0 HE2 TYR A 48 8.779 3.612 1.861 1.00 61.14 H new ATOM 0 HH TYR A 48 7.851 5.544 2.394 1.00 30.30 H new ATOM 763 N ASN A 49 8.532 -0.828 -3.471 1.00 12.05 N ATOM 764 CA ASN A 49 9.684 -1.686 -3.724 1.00 12.31 C ATOM 765 C ASN A 49 9.857 -1.936 -5.219 1.00 4.21 C ATOM 766 O ASN A 49 10.828 -2.560 -5.645 1.00 41.44 O ATOM 767 CB ASN A 49 9.526 -3.018 -2.988 1.00 1.55 C ATOM 768 CG ASN A 49 10.108 -2.977 -1.588 1.00 2.32 C ATOM 769 OD1 ASN A 49 10.842 -2.053 -1.235 1.00 63.35 O ATOM 770 ND2 ASN A 49 9.783 -3.981 -0.782 1.00 55.13 N ATOM 0 H ASN A 49 7.631 -1.300 -3.546 1.00 12.05 H new ATOM 0 HA ASN A 49 10.573 -1.177 -3.353 1.00 12.31 H new ATOM 0 HB2 ASN A 49 8.468 -3.276 -2.932 1.00 1.55 H new ATOM 0 HB3 ASN A 49 10.016 -3.806 -3.559 1.00 1.55 H new ATOM 0 HD21 ASN A 49 10.145 -4.007 0.171 1.00 55.13 H new ATOM 0 HD22 ASN A 49 9.172 -4.726 -1.116 1.00 55.13 H new ATOM 777 N ASN A 50 8.909 -1.444 -6.010 1.00 1.23 N ATOM 778 CA ASN A 50 8.957 -1.614 -7.457 1.00 51.23 C ATOM 779 C ASN A 50 9.139 -3.083 -7.827 1.00 15.21 C ATOM 780 O ASN A 50 9.696 -3.405 -8.876 1.00 21.25 O ATOM 781 CB ASN A 50 10.095 -0.782 -8.052 1.00 62.20 C ATOM 782 CG ASN A 50 9.833 0.708 -7.956 1.00 45.51 C ATOM 783 OD1 ASN A 50 10.015 1.315 -6.901 1.00 5.34 O ATOM 784 ND2 ASN A 50 9.404 1.306 -9.062 1.00 34.25 N ATOM 0 H ASN A 50 8.098 -0.924 -5.673 1.00 1.23 H new ATOM 0 HA ASN A 50 8.009 -1.269 -7.870 1.00 51.23 H new ATOM 0 HB2 ASN A 50 11.024 -1.019 -7.534 1.00 62.20 H new ATOM 0 HB3 ASN A 50 10.234 -1.057 -9.097 1.00 62.20 H new ATOM 0 HD21 ASN A 50 9.212 2.308 -9.058 1.00 34.25 H new ATOM 0 HD22 ASN A 50 9.267 0.763 -9.915 1.00 34.25 H new ATOM 791 N ALA A 51 8.663 -3.969 -6.958 1.00 42.00 N ATOM 792 CA ALA A 51 8.770 -5.403 -7.194 1.00 25.41 C ATOM 793 C ALA A 51 7.471 -5.965 -7.762 1.00 5.01 C ATOM 794 O ALA A 51 6.407 -5.828 -7.158 1.00 45.20 O ATOM 795 CB ALA A 51 9.141 -6.124 -5.906 1.00 14.21 C ATOM 0 H ALA A 51 8.200 -3.719 -6.084 1.00 42.00 H new ATOM 0 HA ALA A 51 9.558 -5.567 -7.929 1.00 25.41 H new ATOM 0 HB1 ALA A 51 9.217 -7.194 -6.097 1.00 14.21 H new ATOM 0 HB2 ALA A 51 10.099 -5.751 -5.543 1.00 14.21 H new ATOM 0 HB3 ALA A 51 8.373 -5.944 -5.154 1.00 14.21 H new ATOM 801 N VAL A 52 7.565 -6.597 -8.927 1.00 62.53 N ATOM 802 CA VAL A 52 6.397 -7.180 -9.577 1.00 22.31 C ATOM 803 C VAL A 52 6.578 -8.679 -9.792 1.00 5.31 C ATOM 804 O VAL A 52 7.652 -9.134 -10.185 1.00 64.33 O ATOM 805 CB VAL A 52 6.116 -6.508 -10.934 1.00 60.41 C ATOM 806 CG1 VAL A 52 7.406 -6.336 -11.722 1.00 74.32 C ATOM 807 CG2 VAL A 52 5.100 -7.316 -11.728 1.00 22.13 C ATOM 0 H VAL A 52 8.438 -6.719 -9.440 1.00 62.53 H new ATOM 0 HA VAL A 52 5.549 -7.011 -8.914 1.00 22.31 H new ATOM 0 HB VAL A 52 5.696 -5.519 -10.750 1.00 60.41 H new ATOM 0 HG11 VAL A 52 7.188 -5.860 -12.678 1.00 74.32 H new ATOM 0 HG12 VAL A 52 8.098 -5.713 -11.156 1.00 74.32 H new ATOM 0 HG13 VAL A 52 7.858 -7.312 -11.898 1.00 74.32 H new ATOM 0 HG21 VAL A 52 4.913 -6.827 -12.684 1.00 22.13 H new ATOM 0 HG22 VAL A 52 5.490 -8.319 -11.903 1.00 22.13 H new ATOM 0 HG23 VAL A 52 4.168 -7.382 -11.166 1.00 22.13 H new ATOM 817 N ASP A 53 5.522 -9.440 -9.532 1.00 35.14 N ATOM 818 CA ASP A 53 5.563 -10.888 -9.698 1.00 72.30 C ATOM 819 C ASP A 53 4.265 -11.402 -10.314 1.00 11.34 C ATOM 820 O ASP A 53 3.183 -11.209 -9.758 1.00 51.22 O ATOM 821 CB ASP A 53 5.808 -11.571 -8.352 1.00 23.04 C ATOM 822 CG ASP A 53 6.760 -12.746 -8.463 1.00 74.23 C ATOM 823 OD1 ASP A 53 6.587 -13.562 -9.392 1.00 62.25 O ATOM 824 OD2 ASP A 53 7.676 -12.850 -7.621 1.00 31.31 O ATOM 0 H ASP A 53 4.626 -9.078 -9.205 1.00 35.14 H new ATOM 0 HA ASP A 53 6.385 -11.128 -10.373 1.00 72.30 H new ATOM 0 HB2 ASP A 53 6.213 -10.844 -7.648 1.00 23.04 H new ATOM 0 HB3 ASP A 53 4.857 -11.915 -7.944 1.00 23.04 H new ATOM 829 N CYS A 54 4.380 -12.056 -11.465 1.00 0.53 N ATOM 830 CA CYS A 54 3.217 -12.596 -12.158 1.00 14.24 C ATOM 831 C CYS A 54 3.089 -14.097 -11.917 1.00 60.30 C ATOM 832 O CYS A 54 4.083 -14.824 -11.921 1.00 51.23 O ATOM 833 CB CYS A 54 3.315 -12.315 -13.658 1.00 71.13 C ATOM 834 SG CYS A 54 3.662 -10.574 -14.068 1.00 62.40 S ATOM 0 H CYS A 54 5.268 -12.225 -11.938 1.00 0.53 H new ATOM 0 HA CYS A 54 2.328 -12.105 -11.761 1.00 14.24 H new ATOM 0 HB2 CYS A 54 4.100 -12.941 -14.083 1.00 71.13 H new ATOM 0 HB3 CYS A 54 2.380 -12.610 -14.134 1.00 71.13 H new ATOM 839 N ASP A 55 1.859 -14.555 -11.708 1.00 5.30 N ATOM 840 CA ASP A 55 1.601 -15.969 -11.467 1.00 73.50 C ATOM 841 C ASP A 55 2.242 -16.831 -12.550 1.00 60.41 C ATOM 842 O ASP A 55 2.098 -18.055 -12.550 1.00 1.22 O ATOM 843 CB ASP A 55 0.095 -16.233 -11.413 1.00 50.45 C ATOM 844 CG ASP A 55 -0.361 -16.710 -10.049 1.00 31.22 C ATOM 845 OD1 ASP A 55 0.418 -17.418 -9.377 1.00 22.04 O ATOM 846 OD2 ASP A 55 -1.497 -16.376 -9.653 1.00 1.43 O ATOM 0 H ASP A 55 1.026 -13.967 -11.701 1.00 5.30 H new ATOM 0 HA ASP A 55 2.043 -16.235 -10.507 1.00 73.50 H new ATOM 0 HB2 ASP A 55 -0.440 -15.320 -11.673 1.00 50.45 H new ATOM 0 HB3 ASP A 55 -0.167 -16.980 -12.162 1.00 50.45 H new