USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 419 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 3 TYR OH : rot 180:sc= 0.843 USER MOD Set 1.2: A 17 LYS NZ :NH3+ -111:sc= 0.933 (180deg=-0.246) USER MOD Set 2.1: A 8 THR OG1 : rot 180:sc= 0.376 USER MOD Set 2.2: A 10 SER OG : rot 89:sc= 0.394 USER MOD Set 3.1: A 1 ALA N :NH3+ -101:sc= 0.0189 (180deg=0) USER MOD Set 3.2: A 2 LYS NZ :NH3+ -176:sc= -3.22 (180deg=-3.35) 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.571 K(o=-0.57,f=-2.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -3.5! C(o=-4.3!,f=-3.5!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 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+ -158:sc= -0.0994 (180deg=-0.606) USER MOD Single : A 33 ASN : amide:sc= -1.62 K(o=-1.6,f=-8.7!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 130:sc= -0.189 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.23 X(o=-1.2,f=-0.95) USER MOD Single : A 41 ASN :FLIP amide:sc= -1.14 F(o=-3!,f=-1.1) 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 47 THR OG1 : rot -23:sc= 0.681 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc=-0.00692 X(o=-0.0069,f=-0.12) USER MOD Single : A 50 ASN : amide:sc= -4.02! C(o=-4!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.010 0.923 -0.257 1.00 34.32 N ATOM 2 CA ALA A 1 2.458 0.373 -1.530 1.00 45.52 C ATOM 3 C ALA A 1 3.751 -0.417 -1.362 1.00 24.32 C ATOM 4 O ALA A 1 4.634 -0.029 -0.596 1.00 32.12 O ATOM 5 CB ALA A 1 2.648 1.488 -2.548 1.00 41.22 C ATOM 0 H1 ALA A 1 1.246 0.331 0.127 1.00 34.32 H new ATOM 0 H2 ALA A 1 2.805 0.939 0.413 1.00 34.32 H new ATOM 0 H3 ALA A 1 1.659 1.891 -0.401 1.00 34.32 H new ATOM 0 HA ALA A 1 1.690 -0.310 -1.893 1.00 45.52 H new ATOM 0 HB1 ALA A 1 2.983 1.063 -3.494 1.00 41.22 H new ATOM 0 HB2 ALA A 1 1.702 2.009 -2.698 1.00 41.22 H new ATOM 0 HB3 ALA A 1 3.395 2.192 -2.182 1.00 41.22 H new ATOM 11 N LYS A 2 3.857 -1.529 -2.082 1.00 24.15 N ATOM 12 CA LYS A 2 5.043 -2.375 -2.013 1.00 32.41 C ATOM 13 C LYS A 2 5.731 -2.460 -3.372 1.00 15.32 C ATOM 14 O LYS A 2 6.773 -1.841 -3.590 1.00 74.43 O ATOM 15 CB LYS A 2 4.666 -3.779 -1.532 1.00 53.44 C ATOM 16 CG LYS A 2 4.953 -4.015 -0.060 1.00 2.12 C ATOM 17 CD LYS A 2 4.174 -3.054 0.822 1.00 53.32 C ATOM 18 CE LYS A 2 2.691 -3.392 0.840 1.00 11.11 C ATOM 19 NZ LYS A 2 1.936 -2.631 -0.194 1.00 34.15 N ATOM 0 H LYS A 2 3.136 -1.865 -2.720 1.00 24.15 H new ATOM 0 HA LYS A 2 5.737 -1.927 -1.301 1.00 32.41 H new ATOM 0 HB2 LYS A 2 3.605 -3.945 -1.718 1.00 53.44 H new ATOM 0 HB3 LYS A 2 5.212 -4.515 -2.122 1.00 53.44 H new ATOM 0 HG2 LYS A 2 4.695 -5.041 0.202 1.00 2.12 H new ATOM 0 HG3 LYS A 2 6.020 -3.897 0.127 1.00 2.12 H new ATOM 0 HD2 LYS A 2 4.569 -3.089 1.837 1.00 53.32 H new ATOM 0 HD3 LYS A 2 4.312 -2.035 0.462 1.00 53.32 H new ATOM 0 HE2 LYS A 2 2.560 -4.461 0.672 1.00 11.11 H new ATOM 0 HE3 LYS A 2 2.280 -3.172 1.825 1.00 11.11 H new ATOM 0 HZ1 LYS A 2 0.921 -2.838 -0.105 1.00 34.15 H new ATOM 0 HZ2 LYS A 2 2.095 -1.612 -0.060 1.00 34.15 H new ATOM 0 HZ3 LYS A 2 2.265 -2.911 -1.140 1.00 34.15 H new ATOM 33 N TYR A 3 5.141 -3.227 -4.282 1.00 14.24 N ATOM 34 CA TYR A 3 5.697 -3.392 -5.619 1.00 63.20 C ATOM 35 C TYR A 3 4.588 -3.524 -6.658 1.00 63.14 C ATOM 36 O TYR A 3 3.445 -3.842 -6.328 1.00 41.22 O ATOM 37 CB TYR A 3 6.606 -4.622 -5.668 1.00 12.14 C ATOM 38 CG TYR A 3 8.011 -4.319 -6.137 1.00 12.52 C ATOM 39 CD1 TYR A 3 8.337 -4.357 -7.487 1.00 74.10 C ATOM 40 CD2 TYR A 3 9.013 -3.994 -5.230 1.00 75.43 C ATOM 41 CE1 TYR A 3 9.619 -4.081 -7.921 1.00 21.45 C ATOM 42 CE2 TYR A 3 10.297 -3.716 -5.655 1.00 2.22 C ATOM 43 CZ TYR A 3 10.596 -3.761 -7.001 1.00 14.23 C ATOM 44 OH TYR A 3 11.875 -3.485 -7.427 1.00 75.45 O ATOM 0 H TYR A 3 4.277 -3.744 -4.118 1.00 14.24 H new ATOM 0 HA TYR A 3 6.285 -2.504 -5.852 1.00 63.20 H new ATOM 0 HB2 TYR A 3 6.652 -5.069 -4.675 1.00 12.14 H new ATOM 0 HB3 TYR A 3 6.163 -5.365 -6.332 1.00 12.14 H new ATOM 0 HD1 TYR A 3 7.575 -4.607 -8.210 1.00 74.10 H new ATOM 0 HD2 TYR A 3 8.783 -3.958 -4.175 1.00 75.43 H new ATOM 0 HE1 TYR A 3 9.855 -4.116 -8.974 1.00 21.45 H new ATOM 0 HE2 TYR A 3 11.064 -3.465 -4.937 1.00 2.22 H new ATOM 0 HH TYR A 3 12.440 -3.278 -6.653 1.00 75.45 H new ATOM 54 N THR A 4 4.934 -3.278 -7.918 1.00 65.02 N ATOM 55 CA THR A 4 3.970 -3.368 -9.007 1.00 62.13 C ATOM 56 C THR A 4 4.070 -4.712 -9.720 1.00 40.22 C ATOM 57 O THR A 4 5.096 -5.033 -10.319 1.00 34.43 O ATOM 58 CB THR A 4 4.175 -2.239 -10.034 1.00 45.52 C ATOM 59 OG1 THR A 4 4.584 -1.039 -9.368 1.00 15.43 O ATOM 60 CG2 THR A 4 2.897 -1.980 -10.817 1.00 61.12 C ATOM 0 H THR A 4 5.875 -3.015 -8.209 1.00 65.02 H new ATOM 0 HA THR A 4 2.980 -3.268 -8.561 1.00 62.13 H new ATOM 0 HB THR A 4 4.953 -2.550 -10.732 1.00 45.52 H new ATOM 0 HG1 THR A 4 4.714 -0.326 -10.028 1.00 15.43 H new ATOM 0 HG21 THR A 4 3.067 -1.179 -11.536 1.00 61.12 H new ATOM 0 HG22 THR A 4 2.605 -2.887 -11.347 1.00 61.12 H new ATOM 0 HG23 THR A 4 2.102 -1.689 -10.130 1.00 61.12 H new ATOM 68 N GLY A 5 2.997 -5.494 -9.653 1.00 14.24 N ATOM 69 CA GLY A 5 2.984 -6.794 -10.297 1.00 24.12 C ATOM 70 C GLY A 5 1.817 -6.958 -11.250 1.00 42.10 C ATOM 71 O GLY A 5 0.923 -6.113 -11.300 1.00 70.10 O ATOM 0 H GLY A 5 2.136 -5.250 -9.164 1.00 14.24 H new ATOM 0 HA2 GLY A 5 3.917 -6.935 -10.843 1.00 24.12 H new ATOM 0 HA3 GLY A 5 2.939 -7.573 -9.536 1.00 24.12 H new ATOM 75 N LYS A 6 1.825 -8.047 -12.011 1.00 30.45 N ATOM 76 CA LYS A 6 0.760 -8.320 -12.968 1.00 33.41 C ATOM 77 C LYS A 6 0.424 -9.808 -12.999 1.00 12.04 C ATOM 78 O LYS A 6 1.313 -10.654 -13.105 1.00 13.53 O ATOM 79 CB LYS A 6 1.169 -7.850 -14.366 1.00 21.25 C ATOM 80 CG LYS A 6 2.656 -7.569 -14.502 1.00 34.54 C ATOM 81 CD LYS A 6 3.064 -7.423 -15.958 1.00 24.12 C ATOM 82 CE LYS A 6 3.312 -5.968 -16.323 1.00 42.35 C ATOM 83 NZ LYS A 6 4.217 -5.838 -17.499 1.00 3.51 N ATOM 0 H LYS A 6 2.558 -8.756 -11.983 1.00 30.45 H new ATOM 0 HA LYS A 6 -0.127 -7.771 -12.652 1.00 33.41 H new ATOM 0 HB2 LYS A 6 0.883 -8.610 -15.094 1.00 21.25 H new ATOM 0 HB3 LYS A 6 0.613 -6.946 -14.614 1.00 21.25 H new ATOM 0 HG2 LYS A 6 2.906 -6.657 -13.960 1.00 34.54 H new ATOM 0 HG3 LYS A 6 3.224 -8.379 -14.043 1.00 34.54 H new ATOM 0 HD2 LYS A 6 3.967 -8.005 -16.144 1.00 24.12 H new ATOM 0 HD3 LYS A 6 2.283 -7.832 -16.599 1.00 24.12 H new ATOM 0 HE2 LYS A 6 2.361 -5.481 -16.541 1.00 42.35 H new ATOM 0 HE3 LYS A 6 3.748 -5.449 -15.470 1.00 42.35 H new ATOM 0 HZ1 LYS A 6 4.361 -4.831 -17.716 1.00 3.51 H new ATOM 0 HZ2 LYS A 6 5.133 -6.280 -17.283 1.00 3.51 H new ATOM 0 HZ3 LYS A 6 3.789 -6.312 -18.320 1.00 3.51 H new ATOM 97 N CYS A 7 -0.864 -10.121 -12.907 1.00 33.15 N ATOM 98 CA CYS A 7 -1.318 -11.506 -12.925 1.00 33.32 C ATOM 99 C CYS A 7 -2.251 -11.757 -14.106 1.00 34.41 C ATOM 100 O CYS A 7 -3.053 -10.897 -14.473 1.00 62.41 O ATOM 101 CB CYS A 7 -2.032 -11.848 -11.615 1.00 61.44 C ATOM 102 SG CYS A 7 -3.661 -12.632 -11.839 1.00 70.22 S ATOM 0 H CYS A 7 -1.612 -9.433 -12.819 1.00 33.15 H new ATOM 0 HA CYS A 7 -0.443 -12.148 -13.033 1.00 33.32 H new ATOM 0 HB2 CYS A 7 -1.397 -12.514 -11.031 1.00 61.44 H new ATOM 0 HB3 CYS A 7 -2.157 -10.935 -11.033 1.00 61.44 H new ATOM 107 N THR A 8 -2.142 -12.943 -14.698 1.00 1.20 N ATOM 108 CA THR A 8 -2.974 -13.308 -15.838 1.00 1.35 C ATOM 109 C THR A 8 -4.030 -14.333 -15.441 1.00 70.02 C ATOM 110 O THR A 8 -3.706 -15.423 -14.969 1.00 70.14 O ATOM 111 CB THR A 8 -2.128 -13.879 -16.991 1.00 3.20 C ATOM 112 OG1 THR A 8 -2.983 -14.360 -18.034 1.00 45.22 O ATOM 113 CG2 THR A 8 -1.234 -15.008 -16.499 1.00 54.34 C ATOM 0 H THR A 8 -1.485 -13.667 -14.406 1.00 1.20 H new ATOM 0 HA THR A 8 -3.466 -12.396 -16.176 1.00 1.35 H new ATOM 0 HB THR A 8 -1.496 -13.080 -17.379 1.00 3.20 H new ATOM 0 HG1 THR A 8 -2.438 -14.720 -18.764 1.00 45.22 H new ATOM 0 HG21 THR A 8 -0.646 -15.395 -17.331 1.00 54.34 H new ATOM 0 HG22 THR A 8 -0.564 -14.631 -15.726 1.00 54.34 H new ATOM 0 HG23 THR A 8 -1.850 -15.807 -16.087 1.00 54.34 H new ATOM 121 N LYS A 9 -5.295 -13.978 -15.636 1.00 54.32 N ATOM 122 CA LYS A 9 -6.401 -14.868 -15.301 1.00 42.52 C ATOM 123 C LYS A 9 -6.235 -16.222 -15.983 1.00 51.22 C ATOM 124 O LYS A 9 -6.793 -17.224 -15.537 1.00 71.35 O ATOM 125 CB LYS A 9 -7.733 -14.237 -15.713 1.00 0.21 C ATOM 126 CG LYS A 9 -8.884 -14.586 -14.785 1.00 62.22 C ATOM 127 CD LYS A 9 -10.135 -13.793 -15.125 1.00 64.43 C ATOM 128 CE LYS A 9 -11.228 -14.006 -14.090 1.00 32.12 C ATOM 129 NZ LYS A 9 -12.342 -14.839 -14.622 1.00 41.03 N ATOM 0 H LYS A 9 -5.581 -13.079 -16.025 1.00 54.32 H new ATOM 0 HA LYS A 9 -6.397 -15.022 -14.222 1.00 42.52 H new ATOM 0 HB2 LYS A 9 -7.618 -13.154 -15.744 1.00 0.21 H new ATOM 0 HB3 LYS A 9 -7.981 -14.560 -16.724 1.00 0.21 H new ATOM 0 HG2 LYS A 9 -9.098 -15.652 -14.855 1.00 62.22 H new ATOM 0 HG3 LYS A 9 -8.594 -14.386 -13.753 1.00 62.22 H new ATOM 0 HD2 LYS A 9 -9.890 -12.733 -15.184 1.00 64.43 H new ATOM 0 HD3 LYS A 9 -10.500 -14.091 -16.108 1.00 64.43 H new ATOM 0 HE2 LYS A 9 -10.804 -14.487 -13.208 1.00 32.12 H new ATOM 0 HE3 LYS A 9 -11.618 -13.040 -13.770 1.00 32.12 H new ATOM 0 HZ1 LYS A 9 -13.067 -14.961 -13.886 1.00 41.03 H new ATOM 0 HZ2 LYS A 9 -12.763 -14.368 -15.448 1.00 41.03 H new ATOM 0 HZ3 LYS A 9 -11.975 -15.770 -14.904 1.00 41.03 H new ATOM 143 N SER A 10 -5.464 -16.244 -17.065 1.00 44.24 N ATOM 144 CA SER A 10 -5.226 -17.475 -17.810 1.00 54.11 C ATOM 145 C SER A 10 -4.545 -18.519 -16.931 1.00 2.12 C ATOM 146 O SER A 10 -4.922 -19.691 -16.932 1.00 10.13 O ATOM 147 CB SER A 10 -4.368 -17.192 -19.044 1.00 43.13 C ATOM 148 OG SER A 10 -4.793 -16.010 -19.701 1.00 63.43 O ATOM 0 H SER A 10 -4.993 -15.423 -17.446 1.00 44.24 H new ATOM 0 HA SER A 10 -6.191 -17.869 -18.130 1.00 54.11 H new ATOM 0 HB2 SER A 10 -3.323 -17.092 -18.749 1.00 43.13 H new ATOM 0 HB3 SER A 10 -4.426 -18.035 -19.732 1.00 43.13 H new ATOM 0 HG SER A 10 -4.322 -15.238 -19.323 1.00 63.43 H new ATOM 154 N LYS A 11 -3.538 -18.085 -16.181 1.00 3.24 N ATOM 155 CA LYS A 11 -2.802 -18.979 -15.295 1.00 32.25 C ATOM 156 C LYS A 11 -3.158 -18.713 -13.835 1.00 71.23 C ATOM 157 O LYS A 11 -2.683 -19.404 -12.935 1.00 42.02 O ATOM 158 CB LYS A 11 -1.295 -18.810 -15.502 1.00 34.40 C ATOM 159 CG LYS A 11 -0.675 -19.895 -16.365 1.00 70.15 C ATOM 160 CD LYS A 11 0.190 -19.305 -17.466 1.00 40.34 C ATOM 161 CE LYS A 11 1.315 -20.250 -17.859 1.00 31.32 C ATOM 162 NZ LYS A 11 2.192 -19.663 -18.910 1.00 33.33 N ATOM 0 H LYS A 11 -3.213 -17.118 -16.169 1.00 3.24 H new ATOM 0 HA LYS A 11 -3.083 -20.003 -15.539 1.00 32.25 H new ATOM 0 HB2 LYS A 11 -1.106 -17.840 -15.961 1.00 34.40 H new ATOM 0 HB3 LYS A 11 -0.802 -18.804 -14.530 1.00 34.40 H new ATOM 0 HG2 LYS A 11 -0.072 -20.556 -15.742 1.00 70.15 H new ATOM 0 HG3 LYS A 11 -1.463 -20.504 -16.807 1.00 70.15 H new ATOM 0 HD2 LYS A 11 -0.427 -19.090 -18.338 1.00 40.34 H new ATOM 0 HD3 LYS A 11 0.610 -18.357 -17.131 1.00 40.34 H new ATOM 0 HE2 LYS A 11 1.913 -20.489 -16.979 1.00 31.32 H new ATOM 0 HE3 LYS A 11 0.892 -21.187 -18.221 1.00 31.32 H new ATOM 0 HZ1 LYS A 11 2.946 -20.338 -19.150 1.00 33.33 H new ATOM 0 HZ2 LYS A 11 1.627 -19.459 -19.759 1.00 33.33 H new ATOM 0 HZ3 LYS A 11 2.616 -18.782 -18.556 1.00 33.33 H new ATOM 176 N ASN A 12 -3.998 -17.708 -13.609 1.00 72.45 N ATOM 177 CA ASN A 12 -4.418 -17.352 -12.259 1.00 74.31 C ATOM 178 C ASN A 12 -3.211 -17.166 -11.345 1.00 31.30 C ATOM 179 O ASN A 12 -3.236 -17.562 -10.180 1.00 70.11 O ATOM 180 CB ASN A 12 -5.342 -18.430 -11.689 1.00 75.31 C ATOM 181 CG ASN A 12 -6.623 -17.852 -11.118 1.00 44.30 C ATOM 182 OD1 ASN A 12 -7.209 -16.931 -11.687 1.00 43.23 O ATOM 183 ND2 ASN A 12 -7.062 -18.391 -9.987 1.00 14.31 N ATOM 0 H ASN A 12 -4.401 -17.126 -14.343 1.00 72.45 H new ATOM 0 HA ASN A 12 -4.961 -16.408 -12.311 1.00 74.31 H new ATOM 0 HB2 ASN A 12 -5.588 -19.146 -12.474 1.00 75.31 H new ATOM 0 HB3 ASN A 12 -4.816 -18.980 -10.909 1.00 75.31 H new ATOM 0 HD21 ASN A 12 -7.918 -18.043 -9.555 1.00 14.31 H new ATOM 0 HD22 ASN A 12 -6.544 -19.153 -9.550 1.00 14.31 H new ATOM 190 N GLU A 13 -2.157 -16.561 -11.882 1.00 45.02 N ATOM 191 CA GLU A 13 -0.940 -16.323 -11.114 1.00 41.04 C ATOM 192 C GLU A 13 -0.389 -14.926 -11.386 1.00 74.05 C ATOM 193 O GLU A 13 -0.738 -14.292 -12.383 1.00 65.33 O ATOM 194 CB GLU A 13 0.118 -17.375 -11.454 1.00 30.11 C ATOM 195 CG GLU A 13 1.109 -16.922 -12.513 1.00 74.34 C ATOM 196 CD GLU A 13 0.488 -16.837 -13.894 1.00 73.22 C ATOM 197 OE1 GLU A 13 1.103 -17.350 -14.853 1.00 14.40 O ATOM 198 OE2 GLU A 13 -0.612 -16.259 -14.016 1.00 40.52 O ATOM 0 H GLU A 13 -2.121 -16.227 -12.845 1.00 45.02 H new ATOM 0 HA GLU A 13 -1.189 -16.397 -10.055 1.00 41.04 H new ATOM 0 HB2 GLU A 13 0.663 -17.636 -10.547 1.00 30.11 H new ATOM 0 HB3 GLU A 13 -0.380 -18.281 -11.799 1.00 30.11 H new ATOM 0 HG2 GLU A 13 1.509 -15.946 -12.238 1.00 74.34 H new ATOM 0 HG3 GLU A 13 1.950 -17.615 -12.539 1.00 74.34 H new ATOM 205 N CYS A 14 0.472 -14.452 -10.493 1.00 11.42 N ATOM 206 CA CYS A 14 1.071 -13.130 -10.634 1.00 11.11 C ATOM 207 C CYS A 14 2.594 -13.218 -10.613 1.00 2.03 C ATOM 208 O CYS A 14 3.164 -14.202 -10.140 1.00 1.53 O ATOM 209 CB CYS A 14 0.587 -12.206 -9.515 1.00 11.50 C ATOM 210 SG CYS A 14 0.748 -10.431 -9.895 1.00 34.13 S ATOM 0 H CYS A 14 0.771 -14.964 -9.663 1.00 11.42 H new ATOM 0 HA CYS A 14 0.762 -12.719 -11.595 1.00 11.11 H new ATOM 0 HB2 CYS A 14 -0.459 -12.428 -9.302 1.00 11.50 H new ATOM 0 HB3 CYS A 14 1.150 -12.425 -8.608 1.00 11.50 H new ATOM 215 N LYS A 15 3.248 -12.183 -11.128 1.00 43.32 N ATOM 216 CA LYS A 15 4.705 -12.140 -11.168 1.00 22.41 C ATOM 217 C LYS A 15 5.224 -10.789 -10.687 1.00 55.34 C ATOM 218 O LYS A 15 4.650 -9.746 -11.002 1.00 43.53 O ATOM 219 CB LYS A 15 5.205 -12.415 -12.588 1.00 43.30 C ATOM 220 CG LYS A 15 4.627 -13.677 -13.203 1.00 74.14 C ATOM 221 CD LYS A 15 3.496 -13.360 -14.167 1.00 55.31 C ATOM 222 CE LYS A 15 3.958 -13.435 -15.614 1.00 4.20 C ATOM 223 NZ LYS A 15 2.823 -13.675 -16.548 1.00 4.43 N ATOM 0 H LYS A 15 2.792 -11.361 -11.524 1.00 43.32 H new ATOM 0 HA LYS A 15 5.084 -12.913 -10.500 1.00 22.41 H new ATOM 0 HB2 LYS A 15 4.956 -11.565 -13.223 1.00 43.30 H new ATOM 0 HB3 LYS A 15 6.292 -12.494 -12.572 1.00 43.30 H new ATOM 0 HG2 LYS A 15 5.413 -14.220 -13.728 1.00 74.14 H new ATOM 0 HG3 LYS A 15 4.260 -14.333 -12.413 1.00 74.14 H new ATOM 0 HD2 LYS A 15 2.676 -14.060 -14.009 1.00 55.31 H new ATOM 0 HD3 LYS A 15 3.108 -12.363 -13.959 1.00 55.31 H new ATOM 0 HE2 LYS A 15 4.460 -12.506 -15.884 1.00 4.20 H new ATOM 0 HE3 LYS A 15 4.691 -14.235 -15.720 1.00 4.20 H new ATOM 0 HZ1 LYS A 15 3.180 -13.720 -17.524 1.00 4.43 H new ATOM 0 HZ2 LYS A 15 2.360 -14.574 -16.307 1.00 4.43 H new ATOM 0 HZ3 LYS A 15 2.136 -12.899 -16.466 1.00 4.43 H new ATOM 237 N TYR A 16 6.311 -10.814 -9.925 1.00 70.41 N ATOM 238 CA TYR A 16 6.906 -9.591 -9.401 1.00 11.14 C ATOM 239 C TYR A 16 8.423 -9.722 -9.300 1.00 74.04 C ATOM 240 O TYR A 16 8.960 -10.828 -9.242 1.00 60.24 O ATOM 241 CB TYR A 16 6.319 -9.262 -8.027 1.00 24.03 C ATOM 242 CG TYR A 16 6.824 -10.162 -6.922 1.00 3.14 C ATOM 243 CD1 TYR A 16 7.924 -9.801 -6.153 1.00 42.30 C ATOM 244 CD2 TYR A 16 6.203 -11.373 -6.646 1.00 75.55 C ATOM 245 CE1 TYR A 16 8.390 -10.620 -5.143 1.00 13.03 C ATOM 246 CE2 TYR A 16 6.660 -12.198 -5.637 1.00 61.22 C ATOM 247 CZ TYR A 16 7.754 -11.817 -4.888 1.00 60.33 C ATOM 248 OH TYR A 16 8.214 -12.637 -3.883 1.00 52.20 O ATOM 0 H TYR A 16 6.799 -11.669 -9.656 1.00 70.41 H new ATOM 0 HA TYR A 16 6.675 -8.780 -10.092 1.00 11.14 H new ATOM 0 HB2 TYR A 16 6.556 -8.227 -7.778 1.00 24.03 H new ATOM 0 HB3 TYR A 16 5.233 -9.337 -8.078 1.00 24.03 H new ATOM 0 HD1 TYR A 16 8.423 -8.864 -6.349 1.00 42.30 H new ATOM 0 HD2 TYR A 16 5.347 -11.675 -7.231 1.00 75.55 H new ATOM 0 HE1 TYR A 16 9.247 -10.325 -4.556 1.00 13.03 H new ATOM 0 HE2 TYR A 16 6.164 -13.136 -5.436 1.00 61.22 H new ATOM 0 HH TYR A 16 7.654 -13.440 -3.834 1.00 52.20 H new ATOM 258 N LYS A 17 9.108 -8.584 -9.280 1.00 0.02 N ATOM 259 CA LYS A 17 10.563 -8.568 -9.185 1.00 31.14 C ATOM 260 C LYS A 17 11.012 -8.517 -7.728 1.00 3.41 C ATOM 261 O LYS A 17 10.525 -7.701 -6.947 1.00 14.22 O ATOM 262 CB LYS A 17 11.131 -7.369 -9.947 1.00 64.55 C ATOM 263 CG LYS A 17 12.438 -7.668 -10.663 1.00 14.21 C ATOM 264 CD LYS A 17 13.019 -6.420 -11.306 1.00 52.12 C ATOM 265 CE LYS A 17 13.634 -5.493 -10.269 1.00 14.22 C ATOM 266 NZ LYS A 17 12.753 -4.328 -9.975 1.00 24.23 N ATOM 0 H LYS A 17 8.679 -7.660 -9.328 1.00 0.02 H new ATOM 0 HA LYS A 17 10.942 -9.487 -9.632 1.00 31.14 H new ATOM 0 HB2 LYS A 17 10.395 -7.031 -10.677 1.00 64.55 H new ATOM 0 HB3 LYS A 17 11.288 -6.547 -9.249 1.00 64.55 H new ATOM 0 HG2 LYS A 17 13.156 -8.081 -9.955 1.00 14.21 H new ATOM 0 HG3 LYS A 17 12.270 -8.428 -11.427 1.00 14.21 H new ATOM 0 HD2 LYS A 17 13.777 -6.705 -12.036 1.00 52.12 H new ATOM 0 HD3 LYS A 17 12.236 -5.891 -11.849 1.00 52.12 H new ATOM 0 HE2 LYS A 17 13.820 -6.049 -9.350 1.00 14.22 H new ATOM 0 HE3 LYS A 17 14.600 -5.137 -10.627 1.00 14.22 H new ATOM 0 HZ1 LYS A 17 13.191 -3.460 -10.343 1.00 24.23 H new ATOM 0 HZ2 LYS A 17 11.828 -4.469 -10.429 1.00 24.23 H new ATOM 0 HZ3 LYS A 17 12.624 -4.241 -8.947 1.00 24.23 H new ATOM 280 N ASN A 18 11.946 -9.392 -7.370 1.00 31.30 N ATOM 281 CA ASN A 18 12.462 -9.445 -6.007 1.00 33.31 C ATOM 282 C ASN A 18 13.955 -9.134 -5.978 1.00 30.32 C ATOM 283 O ASN A 18 14.563 -8.862 -7.013 1.00 22.32 O ATOM 284 CB ASN A 18 12.205 -10.824 -5.395 1.00 75.14 C ATOM 285 CG ASN A 18 12.362 -11.943 -6.406 1.00 72.45 C ATOM 286 OD1 ASN A 18 13.430 -12.720 -6.268 1.00 21.00 O flip ATOM 287 ND2 ASN A 18 11.532 -12.108 -7.301 1.00 43.41 N flip ATOM 0 H ASN A 18 12.361 -10.074 -8.005 1.00 31.30 H new ATOM 0 HA ASN A 18 11.940 -8.691 -5.418 1.00 33.31 H new ATOM 0 HB2 ASN A 18 12.896 -10.986 -4.568 1.00 75.14 H new ATOM 0 HB3 ASN A 18 11.198 -10.852 -4.979 1.00 75.14 H new ATOM 0 HD21 ASN A 18 10.726 -11.487 -7.370 1.00 43.41 H new ATOM 0 HD22 ASN A 18 11.651 -12.866 -7.973 1.00 43.41 H new ATOM 294 N SER A 19 14.540 -9.177 -4.785 1.00 13.02 N ATOM 295 CA SER A 19 15.961 -8.897 -4.620 1.00 1.32 C ATOM 296 C SER A 19 16.807 -9.901 -5.397 1.00 53.34 C ATOM 297 O SER A 19 17.844 -9.551 -5.960 1.00 73.12 O ATOM 298 CB SER A 19 16.341 -8.932 -3.138 1.00 71.32 C ATOM 299 OG SER A 19 16.941 -7.713 -2.736 1.00 70.11 O ATOM 0 H SER A 19 14.051 -9.403 -3.919 1.00 13.02 H new ATOM 0 HA SER A 19 16.157 -7.900 -5.015 1.00 1.32 H new ATOM 0 HB2 SER A 19 15.452 -9.119 -2.536 1.00 71.32 H new ATOM 0 HB3 SER A 19 17.029 -9.757 -2.955 1.00 71.32 H new ATOM 0 HG SER A 19 17.173 -7.760 -1.785 1.00 70.11 H new ATOM 305 N ALA A 20 16.355 -11.150 -5.424 1.00 21.34 N ATOM 306 CA ALA A 20 17.068 -12.205 -6.133 1.00 72.41 C ATOM 307 C ALA A 20 17.210 -11.872 -7.614 1.00 50.33 C ATOM 308 O ALA A 20 18.233 -12.165 -8.231 1.00 43.51 O ATOM 309 CB ALA A 20 16.352 -13.537 -5.956 1.00 44.43 C ATOM 0 H ALA A 20 15.498 -11.456 -4.963 1.00 21.34 H new ATOM 0 HA ALA A 20 18.068 -12.283 -5.707 1.00 72.41 H new ATOM 0 HB1 ALA A 20 16.895 -14.316 -6.491 1.00 44.43 H new ATOM 0 HB2 ALA A 20 16.307 -13.788 -4.896 1.00 44.43 H new ATOM 0 HB3 ALA A 20 15.340 -13.462 -6.354 1.00 44.43 H new ATOM 315 N GLY A 21 16.175 -11.257 -8.180 1.00 23.40 N ATOM 316 CA GLY A 21 16.205 -10.895 -9.585 1.00 23.01 C ATOM 317 C GLY A 21 15.527 -11.926 -10.464 1.00 73.53 C ATOM 318 O GLY A 21 15.179 -11.644 -11.611 1.00 64.03 O ATOM 0 H GLY A 21 15.317 -11.003 -7.690 1.00 23.40 H new ATOM 0 HA2 GLY A 21 15.716 -9.930 -9.719 1.00 23.01 H new ATOM 0 HA3 GLY A 21 17.240 -10.775 -9.904 1.00 23.01 H new ATOM 322 N LYS A 22 15.338 -13.127 -9.928 1.00 23.24 N ATOM 323 CA LYS A 22 14.697 -14.206 -10.670 1.00 43.24 C ATOM 324 C LYS A 22 13.178 -14.076 -10.617 1.00 5.23 C ATOM 325 O LYS A 22 12.586 -14.054 -9.538 1.00 13.41 O ATOM 326 CB LYS A 22 15.124 -15.564 -10.108 1.00 12.31 C ATOM 327 CG LYS A 22 16.630 -15.735 -10.008 1.00 13.35 C ATOM 328 CD LYS A 22 16.998 -16.955 -9.181 1.00 64.31 C ATOM 329 CE LYS A 22 18.138 -16.654 -8.220 1.00 31.13 C ATOM 330 NZ LYS A 22 18.046 -17.470 -6.977 1.00 53.13 N ATOM 0 H LYS A 22 15.620 -13.378 -8.980 1.00 23.24 H new ATOM 0 HA LYS A 22 15.014 -14.135 -11.711 1.00 43.24 H new ATOM 0 HB2 LYS A 22 14.686 -15.692 -9.118 1.00 12.31 H new ATOM 0 HB3 LYS A 22 14.718 -16.353 -10.741 1.00 12.31 H new ATOM 0 HG2 LYS A 22 17.054 -15.831 -11.008 1.00 13.35 H new ATOM 0 HG3 LYS A 22 17.069 -14.844 -9.559 1.00 13.35 H new ATOM 0 HD2 LYS A 22 16.127 -17.291 -8.619 1.00 64.31 H new ATOM 0 HD3 LYS A 22 17.285 -17.772 -9.843 1.00 64.31 H new ATOM 0 HE2 LYS A 22 19.090 -16.850 -8.713 1.00 31.13 H new ATOM 0 HE3 LYS A 22 18.125 -15.595 -7.961 1.00 31.13 H new ATOM 0 HZ1 LYS A 22 18.841 -17.236 -6.348 1.00 53.13 H new ATOM 0 HZ2 LYS A 22 17.149 -17.265 -6.493 1.00 53.13 H new ATOM 0 HZ3 LYS A 22 18.084 -18.480 -7.221 1.00 53.13 H new ATOM 344 N ASP A 23 12.555 -13.992 -11.787 1.00 11.34 N ATOM 345 CA ASP A 23 11.104 -13.867 -11.873 1.00 5.43 C ATOM 346 C ASP A 23 10.416 -14.954 -11.053 1.00 52.34 C ATOM 347 O ASP A 23 10.754 -16.133 -11.158 1.00 34.45 O ATOM 348 CB ASP A 23 10.650 -13.945 -13.331 1.00 1.20 C ATOM 349 CG ASP A 23 11.426 -14.977 -14.125 1.00 24.12 C ATOM 350 OD1 ASP A 23 11.103 -16.178 -14.013 1.00 21.33 O ATOM 351 OD2 ASP A 23 12.357 -14.584 -14.859 1.00 12.33 O ATOM 0 H ASP A 23 13.031 -14.008 -12.689 1.00 11.34 H new ATOM 0 HA ASP A 23 10.822 -12.896 -11.465 1.00 5.43 H new ATOM 0 HB2 ASP A 23 9.588 -14.188 -13.365 1.00 1.20 H new ATOM 0 HB3 ASP A 23 10.768 -12.967 -13.798 1.00 1.20 H new ATOM 356 N THR A 24 9.448 -14.549 -10.237 1.00 1.43 N ATOM 357 CA THR A 24 8.713 -15.487 -9.398 1.00 3.12 C ATOM 358 C THR A 24 7.224 -15.467 -9.724 1.00 44.12 C ATOM 359 O THR A 24 6.577 -14.422 -9.654 1.00 3.20 O ATOM 360 CB THR A 24 8.904 -15.171 -7.902 1.00 74.31 C ATOM 361 OG1 THR A 24 8.000 -15.957 -7.117 1.00 11.22 O ATOM 362 CG2 THR A 24 8.670 -13.694 -7.627 1.00 11.51 C ATOM 0 H THR A 24 9.155 -13.577 -10.139 1.00 1.43 H new ATOM 0 HA THR A 24 9.114 -16.479 -9.607 1.00 3.12 H new ATOM 0 HB THR A 24 9.930 -15.417 -7.629 1.00 74.31 H new ATOM 0 HG1 THR A 24 8.128 -15.752 -6.167 1.00 11.22 H new ATOM 0 HG21 THR A 24 8.810 -13.495 -6.565 1.00 11.51 H new ATOM 0 HG22 THR A 24 9.378 -13.100 -8.204 1.00 11.51 H new ATOM 0 HG23 THR A 24 7.653 -13.427 -7.915 1.00 11.51 H new ATOM 370 N PHE A 25 6.686 -16.628 -10.081 1.00 30.32 N ATOM 371 CA PHE A 25 5.272 -16.744 -10.419 1.00 0.24 C ATOM 372 C PHE A 25 4.551 -17.660 -9.434 1.00 71.03 C ATOM 373 O PHE A 25 4.912 -18.827 -9.277 1.00 41.34 O ATOM 374 CB PHE A 25 5.108 -17.277 -11.843 1.00 61.13 C ATOM 375 CG PHE A 25 5.866 -18.549 -12.098 1.00 54.22 C ATOM 376 CD1 PHE A 25 5.235 -19.778 -11.999 1.00 75.35 C ATOM 377 CD2 PHE A 25 7.209 -18.515 -12.436 1.00 10.31 C ATOM 378 CE1 PHE A 25 5.929 -20.950 -12.234 1.00 35.53 C ATOM 379 CE2 PHE A 25 7.908 -19.683 -12.672 1.00 30.43 C ATOM 380 CZ PHE A 25 7.267 -20.903 -12.569 1.00 44.23 C ATOM 0 H PHE A 25 7.208 -17.502 -10.144 1.00 30.32 H new ATOM 0 HA PHE A 25 4.827 -15.751 -10.357 1.00 0.24 H new ATOM 0 HB2 PHE A 25 4.050 -17.449 -12.038 1.00 61.13 H new ATOM 0 HB3 PHE A 25 5.443 -16.516 -12.548 1.00 61.13 H new ATOM 0 HD1 PHE A 25 4.189 -19.821 -11.735 1.00 75.35 H new ATOM 0 HD2 PHE A 25 7.715 -17.564 -12.516 1.00 10.31 H new ATOM 0 HE1 PHE A 25 5.425 -21.902 -12.156 1.00 35.53 H new ATOM 0 HE2 PHE A 25 8.954 -19.643 -12.937 1.00 30.43 H new ATOM 0 HZ PHE A 25 7.812 -21.818 -12.750 1.00 44.23 H new ATOM 390 N ILE A 26 3.531 -17.123 -8.774 1.00 54.11 N ATOM 391 CA ILE A 26 2.758 -17.892 -7.806 1.00 4.42 C ATOM 392 C ILE A 26 1.280 -17.917 -8.178 1.00 33.13 C ATOM 393 O ILE A 26 0.656 -16.872 -8.360 1.00 53.44 O ATOM 394 CB ILE A 26 2.909 -17.319 -6.384 1.00 33.10 C ATOM 395 CG1 ILE A 26 2.078 -18.135 -5.392 1.00 23.55 C ATOM 396 CG2 ILE A 26 2.491 -15.856 -6.355 1.00 63.41 C ATOM 397 CD1 ILE A 26 2.833 -18.508 -4.135 1.00 23.31 C ATOM 0 H ILE A 26 3.220 -16.159 -8.892 1.00 54.11 H new ATOM 0 HA ILE A 26 3.151 -18.909 -7.823 1.00 4.42 H new ATOM 0 HB ILE A 26 3.957 -17.383 -6.092 1.00 33.10 H new ATOM 0 HG12 ILE A 26 1.191 -17.564 -5.118 1.00 23.55 H new ATOM 0 HG13 ILE A 26 1.732 -19.045 -5.882 1.00 23.55 H new ATOM 0 HG21 ILE A 26 2.603 -15.465 -5.344 1.00 63.41 H new ATOM 0 HG22 ILE A 26 3.121 -15.284 -7.037 1.00 63.41 H new ATOM 0 HG23 ILE A 26 1.449 -15.769 -6.664 1.00 63.41 H new ATOM 0 HD11 ILE A 26 2.183 -19.085 -3.478 1.00 23.31 H new ATOM 0 HD12 ILE A 26 3.705 -19.106 -4.399 1.00 23.31 H new ATOM 0 HD13 ILE A 26 3.156 -17.602 -3.622 1.00 23.31 H new ATOM 409 N LYS A 27 0.723 -19.119 -8.287 1.00 5.22 N ATOM 410 CA LYS A 27 -0.683 -19.283 -8.634 1.00 12.33 C ATOM 411 C LYS A 27 -1.567 -19.155 -7.397 1.00 50.21 C ATOM 412 O LYS A 27 -1.168 -19.532 -6.295 1.00 13.03 O ATOM 413 CB LYS A 27 -0.911 -20.642 -9.298 1.00 21.41 C ATOM 414 CG LYS A 27 -0.257 -20.770 -10.663 1.00 0.31 C ATOM 415 CD LYS A 27 -0.137 -22.223 -11.090 1.00 42.13 C ATOM 416 CE LYS A 27 0.118 -22.345 -12.585 1.00 4.02 C ATOM 417 NZ LYS A 27 -0.869 -23.243 -13.245 1.00 31.44 N ATOM 0 H LYS A 27 1.225 -19.994 -8.140 1.00 5.22 H new ATOM 0 HA LYS A 27 -0.953 -18.493 -9.335 1.00 12.33 H new ATOM 0 HB2 LYS A 27 -0.526 -21.425 -8.645 1.00 21.41 H new ATOM 0 HB3 LYS A 27 -1.983 -20.811 -9.401 1.00 21.41 H new ATOM 0 HG2 LYS A 27 -0.842 -20.220 -11.401 1.00 0.31 H new ATOM 0 HG3 LYS A 27 0.733 -20.314 -10.637 1.00 0.31 H new ATOM 0 HD2 LYS A 27 0.676 -22.699 -10.541 1.00 42.13 H new ATOM 0 HD3 LYS A 27 -1.052 -22.756 -10.831 1.00 42.13 H new ATOM 0 HE2 LYS A 27 0.073 -21.357 -13.043 1.00 4.02 H new ATOM 0 HE3 LYS A 27 1.125 -22.728 -12.752 1.00 4.02 H new ATOM 0 HZ1 LYS A 27 -0.661 -23.299 -14.262 1.00 31.44 H new ATOM 0 HZ2 LYS A 27 -0.809 -24.193 -12.826 1.00 31.44 H new ATOM 0 HZ3 LYS A 27 -1.828 -22.865 -13.108 1.00 31.44 H new ATOM 431 N CYS A 28 -2.769 -18.622 -7.587 1.00 74.13 N ATOM 432 CA CYS A 28 -3.711 -18.445 -6.488 1.00 64.41 C ATOM 433 C CYS A 28 -4.983 -19.254 -6.726 1.00 41.41 C ATOM 434 O CYS A 28 -5.438 -19.422 -7.857 1.00 74.44 O ATOM 435 CB CYS A 28 -4.058 -16.965 -6.319 1.00 41.14 C ATOM 436 SG CYS A 28 -2.612 -15.857 -6.324 1.00 40.24 S ATOM 0 H CYS A 28 -3.114 -18.305 -8.493 1.00 74.13 H new ATOM 0 HA CYS A 28 -3.238 -18.806 -5.575 1.00 64.41 H new ATOM 0 HB2 CYS A 28 -4.733 -16.667 -7.121 1.00 41.14 H new ATOM 0 HB3 CYS A 28 -4.599 -16.834 -5.382 1.00 41.14 H new ATOM 441 N PRO A 29 -5.571 -19.766 -5.635 1.00 14.41 N ATOM 442 CA PRO A 29 -6.799 -20.564 -5.699 1.00 13.35 C ATOM 443 C PRO A 29 -8.015 -19.727 -6.082 1.00 32.22 C ATOM 444 O PRO A 29 -7.881 -18.602 -6.563 1.00 52.12 O ATOM 445 CB PRO A 29 -6.948 -21.101 -4.273 1.00 4.32 C ATOM 446 CG PRO A 29 -6.225 -20.116 -3.420 1.00 63.00 C ATOM 447 CD PRO A 29 -5.084 -19.604 -4.255 1.00 24.11 C ATOM 0 HA PRO A 29 -6.739 -21.343 -6.459 1.00 13.35 H new ATOM 0 HB2 PRO A 29 -7.997 -21.178 -3.987 1.00 4.32 H new ATOM 0 HB3 PRO A 29 -6.518 -22.098 -4.178 1.00 4.32 H new ATOM 0 HG2 PRO A 29 -6.885 -19.302 -3.119 1.00 63.00 H new ATOM 0 HG3 PRO A 29 -5.860 -20.585 -2.506 1.00 63.00 H new ATOM 0 HD2 PRO A 29 -4.857 -18.562 -4.029 1.00 24.11 H new ATOM 0 HD3 PRO A 29 -4.172 -20.174 -4.081 1.00 24.11 H new ATOM 455 N LYS A 30 -9.202 -20.283 -5.865 1.00 73.30 N ATOM 456 CA LYS A 30 -10.443 -19.588 -6.186 1.00 34.42 C ATOM 457 C LYS A 30 -11.165 -19.149 -4.916 1.00 4.43 C ATOM 458 O LYS A 30 -12.325 -18.739 -4.959 1.00 20.31 O ATOM 459 CB LYS A 30 -11.357 -20.491 -7.017 1.00 73.43 C ATOM 460 CG LYS A 30 -10.925 -20.624 -8.467 1.00 72.43 C ATOM 461 CD LYS A 30 -11.088 -22.049 -8.969 1.00 61.32 C ATOM 462 CE LYS A 30 -10.046 -22.976 -8.363 1.00 22.45 C ATOM 463 NZ LYS A 30 -8.659 -22.534 -8.678 1.00 12.15 N ATOM 0 H LYS A 30 -9.331 -21.214 -5.468 1.00 73.30 H new ATOM 0 HA LYS A 30 -10.193 -18.700 -6.767 1.00 34.42 H new ATOM 0 HB2 LYS A 30 -11.386 -21.481 -6.563 1.00 73.43 H new ATOM 0 HB3 LYS A 30 -12.372 -20.096 -6.984 1.00 73.43 H new ATOM 0 HG2 LYS A 30 -11.515 -19.949 -9.087 1.00 72.43 H new ATOM 0 HG3 LYS A 30 -9.883 -20.319 -8.567 1.00 72.43 H new ATOM 0 HD2 LYS A 30 -12.086 -22.411 -8.722 1.00 61.32 H new ATOM 0 HD3 LYS A 30 -11.003 -22.065 -10.056 1.00 61.32 H new ATOM 0 HE2 LYS A 30 -10.178 -23.013 -7.282 1.00 22.45 H new ATOM 0 HE3 LYS A 30 -10.198 -23.988 -8.738 1.00 22.45 H new ATOM 0 HZ1 LYS A 30 -8.009 -23.341 -8.589 1.00 12.15 H new ATOM 0 HZ2 LYS A 30 -8.624 -22.167 -9.650 1.00 12.15 H new ATOM 0 HZ3 LYS A 30 -8.374 -21.785 -8.015 1.00 12.15 H new ATOM 477 N PHE A 31 -10.470 -19.234 -3.786 1.00 63.32 N ATOM 478 CA PHE A 31 -11.044 -18.844 -2.504 1.00 31.52 C ATOM 479 C PHE A 31 -10.879 -17.346 -2.267 1.00 74.10 C ATOM 480 O PHE A 31 -10.166 -16.665 -3.004 1.00 21.12 O ATOM 481 CB PHE A 31 -10.385 -19.627 -1.367 1.00 22.54 C ATOM 482 CG PHE A 31 -11.343 -20.030 -0.282 1.00 24.11 C ATOM 483 CD1 PHE A 31 -11.138 -19.624 1.027 1.00 54.01 C ATOM 484 CD2 PHE A 31 -12.447 -20.815 -0.571 1.00 70.32 C ATOM 485 CE1 PHE A 31 -12.018 -19.992 2.027 1.00 31.43 C ATOM 486 CE2 PHE A 31 -13.330 -21.186 0.425 1.00 73.51 C ATOM 487 CZ PHE A 31 -13.115 -20.776 1.726 1.00 41.41 C ATOM 0 H PHE A 31 -9.508 -19.570 -3.733 1.00 63.32 H new ATOM 0 HA PHE A 31 -12.109 -19.075 -2.526 1.00 31.52 H new ATOM 0 HB2 PHE A 31 -9.916 -20.521 -1.777 1.00 22.54 H new ATOM 0 HB3 PHE A 31 -9.590 -19.021 -0.932 1.00 22.54 H new ATOM 0 HD1 PHE A 31 -10.281 -19.013 1.268 1.00 54.01 H new ATOM 0 HD2 PHE A 31 -12.620 -21.141 -1.586 1.00 70.32 H new ATOM 0 HE1 PHE A 31 -11.848 -19.667 3.043 1.00 31.43 H new ATOM 0 HE2 PHE A 31 -14.188 -21.797 0.186 1.00 73.51 H new ATOM 0 HZ PHE A 31 -13.803 -21.067 2.506 1.00 41.41 H new ATOM 497 N ASP A 32 -11.545 -16.840 -1.235 1.00 3.13 N ATOM 498 CA ASP A 32 -11.473 -15.422 -0.899 1.00 64.54 C ATOM 499 C ASP A 32 -10.027 -14.990 -0.675 1.00 20.13 C ATOM 500 O ASP A 32 -9.166 -15.810 -0.358 1.00 41.33 O ATOM 501 CB ASP A 32 -12.306 -15.129 0.349 1.00 3.12 C ATOM 502 CG ASP A 32 -13.693 -14.618 0.013 1.00 42.03 C ATOM 503 OD1 ASP A 32 -14.264 -13.867 0.832 1.00 61.34 O ATOM 504 OD2 ASP A 32 -14.207 -14.968 -1.070 1.00 11.01 O ATOM 0 H ASP A 32 -12.141 -17.390 -0.616 1.00 3.13 H new ATOM 0 HA ASP A 32 -11.877 -14.854 -1.737 1.00 64.54 H new ATOM 0 HB2 ASP A 32 -12.391 -16.037 0.947 1.00 3.12 H new ATOM 0 HB3 ASP A 32 -11.789 -14.391 0.962 1.00 3.12 H new ATOM 509 N ASN A 33 -9.769 -13.697 -0.842 1.00 24.12 N ATOM 510 CA ASN A 33 -8.427 -13.156 -0.659 1.00 3.02 C ATOM 511 C ASN A 33 -7.412 -13.920 -1.504 1.00 31.33 C ATOM 512 O ASN A 33 -6.217 -13.920 -1.209 1.00 65.35 O ATOM 513 CB ASN A 33 -8.027 -13.216 0.817 1.00 61.02 C ATOM 514 CG ASN A 33 -6.753 -12.445 1.102 1.00 2.25 C ATOM 515 OD1 ASN A 33 -6.369 -11.555 0.343 1.00 60.21 O ATOM 516 ND2 ASN A 33 -6.090 -12.784 2.202 1.00 12.33 N ATOM 0 H ASN A 33 -10.471 -13.005 -1.104 1.00 24.12 H new ATOM 0 HA ASN A 33 -8.434 -12.116 -0.985 1.00 3.02 H new ATOM 0 HB2 ASN A 33 -8.836 -12.814 1.427 1.00 61.02 H new ATOM 0 HB3 ASN A 33 -7.893 -14.257 1.112 1.00 61.02 H new ATOM 0 HD21 ASN A 33 -5.226 -12.300 2.446 1.00 12.33 H new ATOM 0 HD22 ASN A 33 -6.445 -13.528 2.803 1.00 12.33 H new ATOM 523 N LYS A 34 -7.897 -14.571 -2.556 1.00 20.02 N ATOM 524 CA LYS A 34 -7.034 -15.338 -3.446 1.00 21.41 C ATOM 525 C LYS A 34 -7.563 -15.308 -4.876 1.00 60.12 C ATOM 526 O LYS A 34 -7.452 -16.290 -5.611 1.00 54.32 O ATOM 527 CB LYS A 34 -6.925 -16.786 -2.962 1.00 33.04 C ATOM 528 CG LYS A 34 -5.940 -16.973 -1.821 1.00 31.52 C ATOM 529 CD LYS A 34 -6.641 -17.408 -0.545 1.00 21.44 C ATOM 530 CE LYS A 34 -5.724 -18.241 0.339 1.00 51.52 C ATOM 531 NZ LYS A 34 -5.753 -17.783 1.756 1.00 55.35 N ATOM 0 H LYS A 34 -8.884 -14.583 -2.813 1.00 20.02 H new ATOM 0 HA LYS A 34 -6.044 -14.881 -3.433 1.00 21.41 H new ATOM 0 HB2 LYS A 34 -7.909 -17.128 -2.641 1.00 33.04 H new ATOM 0 HB3 LYS A 34 -6.624 -17.418 -3.798 1.00 33.04 H new ATOM 0 HG2 LYS A 34 -5.195 -17.718 -2.100 1.00 31.52 H new ATOM 0 HG3 LYS A 34 -5.406 -16.040 -1.644 1.00 31.52 H new ATOM 0 HD2 LYS A 34 -6.977 -16.529 0.004 1.00 21.44 H new ATOM 0 HD3 LYS A 34 -7.530 -17.986 -0.796 1.00 21.44 H new ATOM 0 HE2 LYS A 34 -6.024 -19.288 0.289 1.00 51.52 H new ATOM 0 HE3 LYS A 34 -4.704 -18.184 -0.040 1.00 51.52 H new ATOM 0 HZ1 LYS A 34 -5.116 -18.375 2.325 1.00 55.35 H new ATOM 0 HZ2 LYS A 34 -5.442 -16.792 1.807 1.00 55.35 H new ATOM 0 HZ3 LYS A 34 -6.722 -17.861 2.126 1.00 55.35 H new ATOM 545 N LYS A 35 -8.137 -14.175 -5.266 1.00 0.10 N ATOM 546 CA LYS A 35 -8.681 -14.015 -6.609 1.00 41.23 C ATOM 547 C LYS A 35 -7.626 -13.460 -7.561 1.00 63.41 C ATOM 548 O LYS A 35 -6.688 -12.784 -7.138 1.00 44.13 O ATOM 549 CB LYS A 35 -9.897 -13.086 -6.582 1.00 42.01 C ATOM 550 CG LYS A 35 -9.535 -11.611 -6.574 1.00 13.22 C ATOM 551 CD LYS A 35 -10.774 -10.734 -6.499 1.00 3.54 C ATOM 552 CE LYS A 35 -11.184 -10.470 -5.058 1.00 25.23 C ATOM 553 NZ LYS A 35 -12.296 -9.484 -4.969 1.00 31.31 N ATOM 0 H LYS A 35 -8.237 -13.353 -4.670 1.00 0.10 H new ATOM 0 HA LYS A 35 -8.989 -14.997 -6.968 1.00 41.23 H new ATOM 0 HB2 LYS A 35 -10.522 -13.294 -7.451 1.00 42.01 H new ATOM 0 HB3 LYS A 35 -10.495 -13.310 -5.699 1.00 42.01 H new ATOM 0 HG2 LYS A 35 -8.886 -11.399 -5.724 1.00 13.22 H new ATOM 0 HG3 LYS A 35 -8.970 -11.369 -7.474 1.00 13.22 H new ATOM 0 HD2 LYS A 35 -10.582 -9.787 -7.003 1.00 3.54 H new ATOM 0 HD3 LYS A 35 -11.595 -11.216 -7.029 1.00 3.54 H new ATOM 0 HE2 LYS A 35 -11.490 -11.406 -4.590 1.00 25.23 H new ATOM 0 HE3 LYS A 35 -10.325 -10.100 -4.498 1.00 25.23 H new ATOM 0 HZ1 LYS A 35 -12.546 -9.332 -3.971 1.00 31.31 H new ATOM 0 HZ2 LYS A 35 -11.996 -8.583 -5.392 1.00 31.31 H new ATOM 0 HZ3 LYS A 35 -13.125 -9.848 -5.482 1.00 31.31 H new ATOM 567 N CYS A 36 -7.786 -13.750 -8.848 1.00 44.10 N ATOM 568 CA CYS A 36 -6.848 -13.280 -9.860 1.00 42.24 C ATOM 569 C CYS A 36 -7.568 -12.469 -10.934 1.00 2.20 C ATOM 570 O CYS A 36 -8.651 -12.840 -11.388 1.00 21.25 O ATOM 571 CB CYS A 36 -6.121 -14.464 -10.502 1.00 13.24 C ATOM 572 SG CYS A 36 -4.369 -14.143 -10.883 1.00 11.11 S ATOM 0 H CYS A 36 -8.557 -14.308 -9.215 1.00 44.10 H new ATOM 0 HA CYS A 36 -6.118 -12.636 -9.371 1.00 42.24 H new ATOM 0 HB2 CYS A 36 -6.185 -15.322 -9.833 1.00 13.24 H new ATOM 0 HB3 CYS A 36 -6.637 -14.738 -11.422 1.00 13.24 H new ATOM 577 N THR A 37 -6.958 -11.358 -11.337 1.00 72.11 N ATOM 578 CA THR A 37 -7.540 -10.494 -12.356 1.00 11.30 C ATOM 579 C THR A 37 -6.506 -10.112 -13.409 1.00 10.42 C ATOM 580 O THR A 37 -5.391 -10.634 -13.418 1.00 32.03 O ATOM 581 CB THR A 37 -8.124 -9.210 -11.737 1.00 12.12 C ATOM 582 OG1 THR A 37 -8.341 -9.397 -10.334 1.00 31.41 O ATOM 583 CG2 THR A 37 -9.434 -8.831 -12.411 1.00 70.25 C ATOM 0 H THR A 37 -6.061 -11.036 -10.973 1.00 72.11 H new ATOM 0 HA THR A 37 -8.344 -11.059 -12.828 1.00 11.30 H new ATOM 0 HB THR A 37 -7.408 -8.402 -11.889 1.00 12.12 H new ATOM 0 HG1 THR A 37 -7.945 -8.650 -9.839 1.00 31.41 H new ATOM 0 HG21 THR A 37 -9.827 -7.921 -11.957 1.00 70.25 H new ATOM 0 HG22 THR A 37 -9.260 -8.660 -13.473 1.00 70.25 H new ATOM 0 HG23 THR A 37 -10.155 -9.639 -12.286 1.00 70.25 H new ATOM 591 N LYS A 38 -6.882 -9.196 -14.296 1.00 22.34 N ATOM 592 CA LYS A 38 -5.987 -8.742 -15.353 1.00 5.42 C ATOM 593 C LYS A 38 -4.611 -8.399 -14.791 1.00 3.35 C ATOM 594 O LYS A 38 -4.463 -8.151 -13.594 1.00 22.54 O ATOM 595 CB LYS A 38 -6.579 -7.521 -16.061 1.00 4.22 C ATOM 596 CG LYS A 38 -6.650 -7.669 -17.571 1.00 14.13 C ATOM 597 CD LYS A 38 -7.334 -6.475 -18.216 1.00 45.12 C ATOM 598 CE LYS A 38 -8.838 -6.505 -17.992 1.00 4.23 C ATOM 599 NZ LYS A 38 -9.573 -5.778 -19.063 1.00 41.15 N ATOM 0 H LYS A 38 -7.801 -8.754 -14.303 1.00 22.34 H new ATOM 0 HA LYS A 38 -5.874 -9.553 -16.073 1.00 5.42 H new ATOM 0 HB2 LYS A 38 -7.582 -7.338 -15.675 1.00 4.22 H new ATOM 0 HB3 LYS A 38 -5.979 -6.644 -15.818 1.00 4.22 H new ATOM 0 HG2 LYS A 38 -5.643 -7.775 -17.975 1.00 14.13 H new ATOM 0 HG3 LYS A 38 -7.192 -8.580 -17.823 1.00 14.13 H new ATOM 0 HD2 LYS A 38 -6.922 -5.553 -17.805 1.00 45.12 H new ATOM 0 HD3 LYS A 38 -7.125 -6.469 -19.286 1.00 45.12 H new ATOM 0 HE2 LYS A 38 -9.179 -7.540 -17.956 1.00 4.23 H new ATOM 0 HE3 LYS A 38 -9.070 -6.059 -17.025 1.00 4.23 H new ATOM 0 HZ1 LYS A 38 -10.595 -5.822 -18.874 1.00 41.15 H new ATOM 0 HZ2 LYS A 38 -9.266 -4.784 -19.081 1.00 41.15 H new ATOM 0 HZ3 LYS A 38 -9.372 -6.219 -19.983 1.00 41.15 H new ATOM 613 N ASP A 39 -3.608 -8.384 -15.661 1.00 64.34 N ATOM 614 CA ASP A 39 -2.244 -8.069 -15.252 1.00 10.11 C ATOM 615 C ASP A 39 -2.150 -6.638 -14.732 1.00 10.12 C ATOM 616 O ASP A 39 -1.732 -6.405 -13.598 1.00 74.43 O ATOM 617 CB ASP A 39 -1.279 -8.264 -16.423 1.00 13.43 C ATOM 618 CG ASP A 39 -1.884 -7.842 -17.747 1.00 71.55 C ATOM 619 OD1 ASP A 39 -1.717 -6.665 -18.129 1.00 11.23 O ATOM 620 OD2 ASP A 39 -2.524 -8.691 -18.404 1.00 2.35 O ATOM 0 H ASP A 39 -3.714 -8.586 -16.655 1.00 64.34 H new ATOM 0 HA ASP A 39 -1.966 -8.749 -14.446 1.00 10.11 H new ATOM 0 HB2 ASP A 39 -0.371 -7.689 -16.242 1.00 13.43 H new ATOM 0 HB3 ASP A 39 -0.986 -9.312 -16.478 1.00 13.43 H new ATOM 625 N ASN A 40 -2.540 -5.682 -15.569 1.00 75.52 N ATOM 626 CA ASN A 40 -2.499 -4.274 -15.194 1.00 44.34 C ATOM 627 C ASN A 40 -3.727 -3.893 -14.373 1.00 45.40 C ATOM 628 O ASN A 40 -3.838 -2.766 -13.891 1.00 71.30 O ATOM 629 CB ASN A 40 -2.414 -3.394 -16.444 1.00 20.43 C ATOM 630 CG ASN A 40 -1.440 -3.941 -17.470 1.00 54.42 C ATOM 631 OD1 ASN A 40 -1.688 -3.874 -18.674 1.00 51.53 O ATOM 632 ND2 ASN A 40 -0.326 -4.485 -16.997 1.00 23.41 N ATOM 0 H ASN A 40 -2.888 -5.857 -16.512 1.00 75.52 H new ATOM 0 HA ASN A 40 -1.611 -4.113 -14.583 1.00 44.34 H new ATOM 0 HB2 ASN A 40 -3.403 -3.310 -16.894 1.00 20.43 H new ATOM 0 HB3 ASN A 40 -2.108 -2.388 -16.157 1.00 20.43 H new ATOM 0 HD21 ASN A 40 0.367 -4.869 -17.640 1.00 23.41 H new ATOM 0 HD22 ASN A 40 -0.162 -4.519 -15.991 1.00 23.41 H new ATOM 639 N ASN A 41 -4.645 -4.840 -14.218 1.00 32.43 N ATOM 640 CA ASN A 41 -5.865 -4.604 -13.454 1.00 74.35 C ATOM 641 C ASN A 41 -5.545 -4.012 -12.086 1.00 3.04 C ATOM 642 O ASN A 41 -5.570 -2.795 -11.902 1.00 4.21 O ATOM 643 CB ASN A 41 -6.648 -5.909 -13.288 1.00 3.44 C ATOM 644 CG ASN A 41 -7.840 -5.753 -12.364 1.00 75.31 C ATOM 645 OD1 ASN A 41 -7.712 -6.256 -11.142 1.00 72.43 O flip ATOM 646 ND2 ASN A 41 -8.865 -5.187 -12.745 1.00 23.41 N flip ATOM 0 H ASN A 41 -4.568 -5.778 -14.611 1.00 32.43 H new ATOM 0 HA ASN A 41 -6.476 -3.889 -14.005 1.00 74.35 H new ATOM 0 HB2 ASN A 41 -6.991 -6.251 -14.265 1.00 3.44 H new ATOM 0 HB3 ASN A 41 -5.985 -6.680 -12.895 1.00 3.44 H new ATOM 0 HD21 ASN A 41 -8.920 -4.815 -13.693 1.00 23.41 H new ATOM 0 HD22 ASN A 41 -9.659 -5.090 -12.112 1.00 23.41 H new ATOM 653 N LYS A 42 -5.243 -4.881 -11.127 1.00 21.11 N ATOM 654 CA LYS A 42 -4.915 -4.446 -9.774 1.00 50.15 C ATOM 655 C LYS A 42 -4.031 -5.472 -9.072 1.00 52.41 C ATOM 656 O LYS A 42 -4.159 -5.696 -7.868 1.00 52.11 O ATOM 657 CB LYS A 42 -6.194 -4.220 -8.965 1.00 51.22 C ATOM 658 CG LYS A 42 -6.898 -2.914 -9.292 1.00 4.13 C ATOM 659 CD LYS A 42 -7.648 -2.369 -8.088 1.00 52.23 C ATOM 660 CE LYS A 42 -7.659 -0.848 -8.080 1.00 54.24 C ATOM 661 NZ LYS A 42 -8.375 -0.305 -6.893 1.00 11.41 N ATOM 0 H LYS A 42 -5.219 -5.892 -11.262 1.00 21.11 H new ATOM 0 HA LYS A 42 -4.366 -3.507 -9.844 1.00 50.15 H new ATOM 0 HB2 LYS A 42 -6.880 -5.048 -9.146 1.00 51.22 H new ATOM 0 HB3 LYS A 42 -5.950 -4.235 -7.903 1.00 51.22 H new ATOM 0 HG2 LYS A 42 -6.166 -2.180 -9.629 1.00 4.13 H new ATOM 0 HG3 LYS A 42 -7.595 -3.071 -10.115 1.00 4.13 H new ATOM 0 HD2 LYS A 42 -8.672 -2.741 -8.097 1.00 52.23 H new ATOM 0 HD3 LYS A 42 -7.184 -2.735 -7.172 1.00 52.23 H new ATOM 0 HE2 LYS A 42 -6.634 -0.477 -8.087 1.00 54.24 H new ATOM 0 HE3 LYS A 42 -8.136 -0.483 -8.990 1.00 54.24 H new ATOM 0 HZ1 LYS A 42 -8.360 0.734 -6.924 1.00 11.41 H new ATOM 0 HZ2 LYS A 42 -9.360 -0.638 -6.900 1.00 11.41 H new ATOM 0 HZ3 LYS A 42 -7.905 -0.632 -6.025 1.00 11.41 H new ATOM 675 N CYS A 43 -3.133 -6.091 -9.831 1.00 54.13 N ATOM 676 CA CYS A 43 -2.227 -7.092 -9.282 1.00 71.11 C ATOM 677 C CYS A 43 -1.052 -6.429 -8.569 1.00 33.34 C ATOM 678 O CYS A 43 -0.365 -5.579 -9.136 1.00 73.22 O ATOM 679 CB CYS A 43 -1.712 -8.008 -10.394 1.00 23.32 C ATOM 680 SG CYS A 43 -0.361 -9.116 -9.878 1.00 22.23 S ATOM 0 H CYS A 43 -3.013 -5.917 -10.829 1.00 54.13 H new ATOM 0 HA CYS A 43 -2.780 -7.688 -8.556 1.00 71.11 H new ATOM 0 HB2 CYS A 43 -2.540 -8.611 -10.766 1.00 23.32 H new ATOM 0 HB3 CYS A 43 -1.366 -7.394 -11.225 1.00 23.32 H new ATOM 685 N THR A 44 -0.826 -6.824 -7.319 1.00 74.44 N ATOM 686 CA THR A 44 0.264 -6.269 -6.527 1.00 73.14 C ATOM 687 C THR A 44 0.779 -7.284 -5.513 1.00 52.11 C ATOM 688 O THR A 44 0.105 -8.268 -5.207 1.00 11.40 O ATOM 689 CB THR A 44 -0.175 -4.994 -5.783 1.00 54.02 C ATOM 690 OG1 THR A 44 -1.601 -4.864 -5.833 1.00 45.22 O ATOM 691 CG2 THR A 44 0.473 -3.761 -6.394 1.00 3.34 C ATOM 0 H THR A 44 -1.384 -7.527 -6.834 1.00 74.44 H new ATOM 0 HA THR A 44 1.064 -6.017 -7.223 1.00 73.14 H new ATOM 0 HB THR A 44 0.146 -5.077 -4.745 1.00 54.02 H new ATOM 0 HG1 THR A 44 -1.872 -4.052 -5.356 1.00 45.22 H new ATOM 0 HG21 THR A 44 0.148 -2.873 -5.852 1.00 3.34 H new ATOM 0 HG22 THR A 44 1.557 -3.850 -6.328 1.00 3.34 H new ATOM 0 HG23 THR A 44 0.179 -3.676 -7.440 1.00 3.34 H new ATOM 699 N VAL A 45 1.978 -7.038 -4.994 1.00 35.43 N ATOM 700 CA VAL A 45 2.582 -7.930 -4.012 1.00 24.33 C ATOM 701 C VAL A 45 2.531 -7.324 -2.614 1.00 31.43 C ATOM 702 O VAL A 45 3.138 -6.285 -2.354 1.00 31.44 O ATOM 703 CB VAL A 45 4.047 -8.247 -4.368 1.00 71.32 C ATOM 704 CG1 VAL A 45 4.841 -6.963 -4.555 1.00 71.54 C ATOM 705 CG2 VAL A 45 4.678 -9.123 -3.296 1.00 42.14 C ATOM 0 H VAL A 45 2.550 -6.229 -5.237 1.00 35.43 H new ATOM 0 HA VAL A 45 2.004 -8.854 -4.026 1.00 24.33 H new ATOM 0 HB VAL A 45 4.063 -8.796 -5.309 1.00 71.32 H new ATOM 0 HG11 VAL A 45 5.873 -7.207 -4.806 1.00 71.54 H new ATOM 0 HG12 VAL A 45 4.400 -6.377 -5.361 1.00 71.54 H new ATOM 0 HG13 VAL A 45 4.819 -6.384 -3.632 1.00 71.54 H new ATOM 0 HG21 VAL A 45 5.713 -9.337 -3.564 1.00 42.14 H new ATOM 0 HG22 VAL A 45 4.651 -8.603 -2.339 1.00 42.14 H new ATOM 0 HG23 VAL A 45 4.123 -10.058 -3.217 1.00 42.14 H new ATOM 715 N ASP A 46 1.803 -7.981 -1.717 1.00 52.40 N ATOM 716 CA ASP A 46 1.673 -7.508 -0.344 1.00 11.33 C ATOM 717 C ASP A 46 1.749 -8.670 0.641 1.00 60.41 C ATOM 718 O ASP A 46 1.275 -9.771 0.357 1.00 32.13 O ATOM 719 CB ASP A 46 0.353 -6.756 -0.163 1.00 42.03 C ATOM 720 CG ASP A 46 0.157 -5.672 -1.205 1.00 3.01 C ATOM 721 OD1 ASP A 46 -0.967 -5.555 -1.735 1.00 54.35 O ATOM 722 OD2 ASP A 46 1.128 -4.940 -1.489 1.00 23.22 O ATOM 0 H ASP A 46 1.294 -8.842 -1.916 1.00 52.40 H new ATOM 0 HA ASP A 46 2.500 -6.828 -0.141 1.00 11.33 H new ATOM 0 HB2 ASP A 46 -0.475 -7.463 -0.218 1.00 42.03 H new ATOM 0 HB3 ASP A 46 0.326 -6.310 0.831 1.00 42.03 H new ATOM 727 N THR A 47 2.350 -8.420 1.800 1.00 42.41 N ATOM 728 CA THR A 47 2.491 -9.445 2.826 1.00 72.33 C ATOM 729 C THR A 47 1.975 -8.951 4.172 1.00 3.42 C ATOM 730 O THR A 47 1.904 -9.711 5.138 1.00 75.11 O ATOM 731 CB THR A 47 3.958 -9.887 2.981 1.00 3.23 C ATOM 732 OG1 THR A 47 4.062 -10.893 3.994 1.00 23.43 O ATOM 733 CG2 THR A 47 4.844 -8.704 3.342 1.00 11.30 C ATOM 0 H THR A 47 2.747 -7.515 2.052 1.00 42.41 H new ATOM 0 HA THR A 47 1.895 -10.299 2.503 1.00 72.33 H new ATOM 0 HB THR A 47 4.294 -10.295 2.028 1.00 3.23 H new ATOM 0 HG1 THR A 47 3.300 -10.821 4.606 1.00 23.43 H new ATOM 0 HG21 THR A 47 5.876 -9.040 3.446 1.00 11.30 H new ATOM 0 HG22 THR A 47 4.785 -7.952 2.555 1.00 11.30 H new ATOM 0 HG23 THR A 47 4.507 -8.271 4.284 1.00 11.30 H new ATOM 741 N TYR A 48 1.617 -7.673 4.230 1.00 40.21 N ATOM 742 CA TYR A 48 1.109 -7.076 5.460 1.00 64.14 C ATOM 743 C TYR A 48 -0.354 -7.447 5.681 1.00 2.15 C ATOM 744 O TYR A 48 -0.783 -7.677 6.811 1.00 1.53 O ATOM 745 CB TYR A 48 1.260 -5.555 5.413 1.00 1.40 C ATOM 746 CG TYR A 48 2.665 -5.076 5.703 1.00 33.14 C ATOM 747 CD1 TYR A 48 3.236 -5.258 6.957 1.00 63.32 C ATOM 748 CD2 TYR A 48 3.420 -4.441 4.725 1.00 32.22 C ATOM 749 CE1 TYR A 48 4.519 -4.822 7.227 1.00 20.21 C ATOM 750 CE2 TYR A 48 4.704 -4.003 4.986 1.00 33.21 C ATOM 751 CZ TYR A 48 5.249 -4.196 6.238 1.00 12.34 C ATOM 752 OH TYR A 48 6.527 -3.760 6.503 1.00 51.44 O ATOM 0 H TYR A 48 1.669 -7.030 3.440 1.00 40.21 H new ATOM 0 HA TYR A 48 1.694 -7.467 6.293 1.00 64.14 H new ATOM 0 HB2 TYR A 48 0.960 -5.199 4.427 1.00 1.40 H new ATOM 0 HB3 TYR A 48 0.577 -5.108 6.135 1.00 1.40 H new ATOM 0 HD1 TYR A 48 2.667 -5.748 7.733 1.00 63.32 H new ATOM 0 HD2 TYR A 48 2.996 -4.287 3.744 1.00 32.22 H new ATOM 0 HE1 TYR A 48 4.948 -4.970 8.207 1.00 20.21 H new ATOM 0 HE2 TYR A 48 5.278 -3.512 4.214 1.00 33.21 H new ATOM 0 HH TYR A 48 6.903 -3.342 5.700 1.00 51.44 H new ATOM 762 N ASN A 49 -1.115 -7.504 4.593 1.00 4.41 N ATOM 763 CA ASN A 49 -2.530 -7.847 4.667 1.00 12.42 C ATOM 764 C ASN A 49 -2.735 -9.349 4.503 1.00 71.53 C ATOM 765 O ASN A 49 -3.844 -9.809 4.233 1.00 41.11 O ATOM 766 CB ASN A 49 -3.316 -7.093 3.592 1.00 2.33 C ATOM 767 CG ASN A 49 -4.662 -6.608 4.094 1.00 54.23 C ATOM 768 OD1 ASN A 49 -4.749 -5.932 5.119 1.00 3.01 O ATOM 769 ND2 ASN A 49 -5.722 -6.952 3.371 1.00 43.04 N ATOM 0 H ASN A 49 -0.775 -7.317 3.650 1.00 4.41 H new ATOM 0 HA ASN A 49 -2.898 -7.553 5.650 1.00 12.42 H new ATOM 0 HB2 ASN A 49 -2.730 -6.240 3.249 1.00 2.33 H new ATOM 0 HB3 ASN A 49 -3.466 -7.744 2.731 1.00 2.33 H new ATOM 0 HD21 ASN A 49 -6.654 -6.654 3.659 1.00 43.04 H new ATOM 0 HD22 ASN A 49 -5.604 -7.514 2.528 1.00 43.04 H new ATOM 776 N ASN A 50 -1.657 -10.110 4.668 1.00 55.31 N ATOM 777 CA ASN A 50 -1.719 -11.561 4.538 1.00 43.02 C ATOM 778 C ASN A 50 -2.445 -11.962 3.257 1.00 23.33 C ATOM 779 O ASN A 50 -2.983 -13.064 3.156 1.00 33.14 O ATOM 780 CB ASN A 50 -2.423 -12.173 5.750 1.00 34.21 C ATOM 781 CG ASN A 50 -3.899 -11.828 5.796 1.00 75.41 C ATOM 782 OD1 ASN A 50 -4.312 -10.907 6.501 1.00 65.11 O ATOM 783 ND2 ASN A 50 -4.704 -12.569 5.042 1.00 24.21 N ATOM 0 H ASN A 50 -0.731 -9.746 4.892 1.00 55.31 H new ATOM 0 HA ASN A 50 -0.698 -11.940 4.490 1.00 43.02 H new ATOM 0 HB2 ASN A 50 -2.306 -13.256 5.726 1.00 34.21 H new ATOM 0 HB3 ASN A 50 -1.942 -11.821 6.662 1.00 34.21 H new ATOM 0 HD21 ASN A 50 -5.707 -12.384 5.032 1.00 24.21 H new ATOM 0 HD22 ASN A 50 -4.319 -13.323 4.473 1.00 24.21 H new ATOM 790 N ALA A 51 -2.454 -11.060 2.281 1.00 21.24 N ATOM 791 CA ALA A 51 -3.111 -11.321 1.007 1.00 42.34 C ATOM 792 C ALA A 51 -2.099 -11.730 -0.059 1.00 34.34 C ATOM 793 O ALA A 51 -0.969 -11.243 -0.076 1.00 51.40 O ATOM 794 CB ALA A 51 -3.890 -10.095 0.554 1.00 43.51 C ATOM 0 H ALA A 51 -2.014 -10.142 2.349 1.00 21.24 H new ATOM 0 HA ALA A 51 -3.806 -12.149 1.148 1.00 42.34 H new ATOM 0 HB1 ALA A 51 -4.376 -10.304 -0.399 1.00 43.51 H new ATOM 0 HB2 ALA A 51 -4.646 -9.848 1.300 1.00 43.51 H new ATOM 0 HB3 ALA A 51 -3.208 -9.253 0.436 1.00 43.51 H new ATOM 800 N VAL A 52 -2.513 -12.630 -0.946 1.00 4.22 N ATOM 801 CA VAL A 52 -1.642 -13.105 -2.015 1.00 15.21 C ATOM 802 C VAL A 52 -1.615 -12.121 -3.179 1.00 4.20 C ATOM 803 O VAL A 52 -2.533 -11.319 -3.350 1.00 35.41 O ATOM 804 CB VAL A 52 -2.092 -14.484 -2.533 1.00 41.24 C ATOM 805 CG1 VAL A 52 -1.002 -15.114 -3.387 1.00 74.43 C ATOM 806 CG2 VAL A 52 -2.464 -15.394 -1.372 1.00 54.55 C ATOM 0 H VAL A 52 -3.445 -13.044 -0.945 1.00 4.22 H new ATOM 0 HA VAL A 52 -0.641 -13.192 -1.593 1.00 15.21 H new ATOM 0 HB VAL A 52 -2.976 -14.349 -3.156 1.00 41.24 H new ATOM 0 HG11 VAL A 52 -1.337 -16.088 -3.744 1.00 74.43 H new ATOM 0 HG12 VAL A 52 -0.789 -14.468 -4.239 1.00 74.43 H new ATOM 0 HG13 VAL A 52 -0.098 -15.238 -2.790 1.00 74.43 H new ATOM 0 HG21 VAL A 52 -2.780 -16.364 -1.757 1.00 54.55 H new ATOM 0 HG22 VAL A 52 -1.600 -15.525 -0.721 1.00 54.55 H new ATOM 0 HG23 VAL A 52 -3.280 -14.946 -0.805 1.00 54.55 H new ATOM 816 N ASP A 53 -0.555 -12.187 -3.977 1.00 61.22 N ATOM 817 CA ASP A 53 -0.407 -11.303 -5.127 1.00 53.14 C ATOM 818 C ASP A 53 -1.150 -11.858 -6.339 1.00 23.43 C ATOM 819 O ASP A 53 -0.626 -12.701 -7.068 1.00 52.15 O ATOM 820 CB ASP A 53 1.072 -11.112 -5.464 1.00 43.40 C ATOM 821 CG ASP A 53 1.974 -11.357 -4.270 1.00 41.03 C ATOM 822 OD1 ASP A 53 3.019 -12.019 -4.442 1.00 44.20 O ATOM 823 OD2 ASP A 53 1.635 -10.886 -3.165 1.00 21.44 O ATOM 0 H ASP A 53 0.215 -12.844 -3.848 1.00 61.22 H new ATOM 0 HA ASP A 53 -0.840 -10.337 -4.869 1.00 53.14 H new ATOM 0 HB2 ASP A 53 1.349 -11.791 -6.270 1.00 43.40 H new ATOM 0 HB3 ASP A 53 1.230 -10.099 -5.833 1.00 43.40 H new ATOM 828 N CYS A 54 -2.373 -11.382 -6.546 1.00 44.05 N ATOM 829 CA CYS A 54 -3.189 -11.831 -7.668 1.00 24.31 C ATOM 830 C CYS A 54 -4.327 -10.852 -7.939 1.00 11.00 C ATOM 831 O CYS A 54 -5.153 -10.587 -7.065 1.00 71.13 O ATOM 832 CB CYS A 54 -3.755 -13.224 -7.387 1.00 75.44 C ATOM 833 SG CYS A 54 -2.715 -14.588 -8.000 1.00 44.15 S ATOM 0 H CYS A 54 -2.821 -10.685 -5.951 1.00 44.05 H new ATOM 0 HA CYS A 54 -2.554 -11.876 -8.553 1.00 24.31 H new ATOM 0 HB2 CYS A 54 -3.890 -13.339 -6.312 1.00 75.44 H new ATOM 0 HB3 CYS A 54 -4.742 -13.302 -7.842 1.00 75.44 H new ATOM 838 N ASP A 55 -4.364 -10.318 -9.155 1.00 22.22 N ATOM 839 CA ASP A 55 -5.401 -9.369 -9.542 1.00 72.33 C ATOM 840 C ASP A 55 -5.154 -8.839 -10.951 1.00 44.20 C ATOM 841 O ASP A 55 -4.895 -7.649 -11.140 1.00 71.35 O ATOM 842 CB ASP A 55 -5.457 -8.208 -8.549 1.00 4.31 C ATOM 843 CG ASP A 55 -6.618 -8.328 -7.582 1.00 24.15 C ATOM 844 OD1 ASP A 55 -6.367 -8.409 -6.361 1.00 31.15 O ATOM 845 OD2 ASP A 55 -7.777 -8.340 -8.045 1.00 62.42 O ATOM 0 H ASP A 55 -3.688 -10.526 -9.890 1.00 22.22 H new ATOM 0 HA ASP A 55 -6.358 -9.891 -9.532 1.00 72.33 H new ATOM 0 HB2 ASP A 55 -4.523 -8.168 -7.988 1.00 4.31 H new ATOM 0 HB3 ASP A 55 -5.540 -7.269 -9.097 1.00 4.31 H new TER 850 ASP A 55