USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 235 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 NoAdj-H: A 50 HIS HE2 : A 50 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc=-0.00171 X(o=-0.0017,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 161:sc= 1.29 (180deg=1.07) USER MOD Single : A 42 ASN : amide:sc= 0.997 K(o=1,f=-7.5!) USER MOD Single : A 43 GLN : amide:sc= -3.62! C(o=-3.6!,f=-5.3!) USER MOD Single : A 46 ASN : amide:sc= 0.474 X(o=0.47,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 161:sc= -0.0899 (180deg=-0.482) USER MOD Single : A 52 LYS NZ :NH3+ 170:sc=-3.51e-05 (180deg=-0.0834) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -9.841 -4.570 8.333 1.00 6.87 N ATOM 2 CA LYS A 30 -8.916 -3.660 9.034 1.00 6.05 C ATOM 3 C LYS A 30 -8.291 -2.691 8.042 1.00 5.43 C ATOM 4 O LYS A 30 -7.790 -3.097 6.993 1.00 5.79 O ATOM 5 CB LYS A 30 -7.848 -4.472 9.767 1.00 6.42 C ATOM 6 CG LYS A 30 -8.416 -5.291 10.915 1.00 6.80 C ATOM 7 CD LYS A 30 -7.398 -6.266 11.477 1.00 7.46 C ATOM 8 CE LYS A 30 -7.114 -7.398 10.503 1.00 8.19 C ATOM 9 NZ LYS A 30 -6.207 -8.417 11.090 1.00 8.70 N ATOM 0 HA LYS A 30 -9.466 -3.077 9.773 1.00 6.05 H new ATOM 0 HB2 LYS A 30 -7.356 -5.139 9.059 1.00 6.42 H new ATOM 0 HB3 LYS A 30 -7.084 -3.796 10.152 1.00 6.42 H new ATOM 0 HG2 LYS A 30 -8.752 -4.621 11.707 1.00 6.80 H new ATOM 0 HG3 LYS A 30 -9.292 -5.840 10.570 1.00 6.80 H new ATOM 0 HD2 LYS A 30 -6.472 -5.737 11.702 1.00 7.46 H new ATOM 0 HD3 LYS A 30 -7.767 -6.677 12.417 1.00 7.46 H new ATOM 0 HE2 LYS A 30 -8.052 -7.871 10.212 1.00 8.19 H new ATOM 0 HE3 LYS A 30 -6.666 -6.993 9.595 1.00 8.19 H new ATOM 0 HZ1 LYS A 30 -6.037 -9.172 10.395 1.00 8.70 H new ATOM 0 HZ2 LYS A 30 -5.302 -7.971 11.344 1.00 8.70 H new ATOM 0 HZ3 LYS A 30 -6.645 -8.822 11.942 1.00 8.70 H new ATOM 23 N GLU A 31 -8.335 -1.410 8.376 1.00 4.89 N ATOM 24 CA GLU A 31 -7.949 -0.362 7.445 1.00 4.69 C ATOM 25 C GLU A 31 -6.531 0.120 7.699 1.00 4.24 C ATOM 26 O GLU A 31 -6.179 0.492 8.819 1.00 4.32 O ATOM 27 CB GLU A 31 -8.916 0.818 7.555 1.00 4.93 C ATOM 28 CG GLU A 31 -10.360 0.442 7.284 1.00 5.36 C ATOM 29 CD GLU A 31 -10.570 -0.040 5.870 1.00 5.66 C ATOM 30 OE1 GLU A 31 -10.796 0.807 4.985 1.00 5.95 O ATOM 31 OE2 GLU A 31 -10.511 -1.263 5.635 1.00 5.90 O ATOM 0 H GLU A 31 -8.636 -1.071 9.290 1.00 4.89 H new ATOM 0 HA GLU A 31 -7.990 -0.782 6.440 1.00 4.69 H new ATOM 0 HB2 GLU A 31 -8.842 1.247 8.554 1.00 4.93 H new ATOM 0 HB3 GLU A 31 -8.612 1.594 6.852 1.00 4.93 H new ATOM 0 HG2 GLU A 31 -10.667 -0.338 7.981 1.00 5.36 H new ATOM 0 HG3 GLU A 31 -10.999 1.305 7.470 1.00 5.36 H new ATOM 38 N HIS A 32 -5.723 0.091 6.654 1.00 3.99 N ATOM 39 CA HIS A 32 -4.393 0.680 6.670 1.00 3.72 C ATOM 40 C HIS A 32 -3.931 0.912 5.244 1.00 3.28 C ATOM 41 O HIS A 32 -3.563 -0.025 4.543 1.00 3.48 O ATOM 42 CB HIS A 32 -3.390 -0.203 7.423 1.00 4.19 C ATOM 43 CG HIS A 32 -3.055 0.313 8.791 1.00 4.51 C ATOM 44 ND1 HIS A 32 -3.412 -0.334 9.956 1.00 5.02 N ATOM 45 CD2 HIS A 32 -2.384 1.426 9.175 1.00 4.92 C ATOM 46 CE1 HIS A 32 -2.980 0.359 10.995 1.00 5.59 C ATOM 47 NE2 HIS A 32 -2.352 1.428 10.548 1.00 5.58 N ATOM 0 H HIS A 32 -5.971 -0.344 5.765 1.00 3.99 H new ATOM 0 HA HIS A 32 -4.444 1.632 7.199 1.00 3.72 H new ATOM 0 HB2 HIS A 32 -3.798 -1.210 7.512 1.00 4.19 H new ATOM 0 HB3 HIS A 32 -2.474 -0.281 6.837 1.00 4.19 H new ATOM 0 HD2 HIS A 32 -1.955 2.172 8.523 1.00 4.92 H new ATOM 0 HE1 HIS A 32 -3.118 0.095 12.033 1.00 5.59 H new ATOM 0 HE2 HIS A 32 -1.913 2.142 11.129 1.00 5.58 H new ATOM 56 N LYS A 33 -3.983 2.160 4.807 1.00 2.89 N ATOM 57 CA LYS A 33 -3.659 2.490 3.428 1.00 2.52 C ATOM 58 C LYS A 33 -2.528 3.509 3.355 1.00 1.99 C ATOM 59 O LYS A 33 -2.225 4.186 4.339 1.00 2.02 O ATOM 60 CB LYS A 33 -4.894 3.044 2.711 1.00 2.75 C ATOM 61 CG LYS A 33 -5.403 4.351 3.300 1.00 3.08 C ATOM 62 CD LYS A 33 -6.561 4.915 2.495 1.00 3.49 C ATOM 63 CE LYS A 33 -6.969 6.289 2.999 1.00 3.96 C ATOM 64 NZ LYS A 33 -8.040 6.892 2.164 1.00 4.45 N ATOM 0 H LYS A 33 -4.245 2.959 5.385 1.00 2.89 H new ATOM 0 HA LYS A 33 -3.332 1.574 2.935 1.00 2.52 H new ATOM 0 HB2 LYS A 33 -4.655 3.198 1.659 1.00 2.75 H new ATOM 0 HB3 LYS A 33 -5.691 2.302 2.751 1.00 2.75 H new ATOM 0 HG2 LYS A 33 -5.721 4.187 4.330 1.00 3.08 H new ATOM 0 HG3 LYS A 33 -4.591 5.078 3.329 1.00 3.08 H new ATOM 0 HD2 LYS A 33 -6.278 4.980 1.444 1.00 3.49 H new ATOM 0 HD3 LYS A 33 -7.412 4.236 2.554 1.00 3.49 H new ATOM 0 HE2 LYS A 33 -7.314 6.209 4.030 1.00 3.96 H new ATOM 0 HE3 LYS A 33 -6.100 6.946 3.004 1.00 3.96 H new ATOM 0 HZ1 LYS A 33 -8.289 7.828 2.542 1.00 4.45 H new ATOM 0 HZ2 LYS A 33 -7.702 6.992 1.185 1.00 4.45 H new ATOM 0 HZ3 LYS A 33 -8.879 6.278 2.179 1.00 4.45 H new ATOM 78 N CYS A 34 -1.912 3.604 2.184 1.00 1.69 N ATOM 79 CA CYS A 34 -0.874 4.596 1.932 1.00 1.29 C ATOM 80 C CYS A 34 -1.448 5.778 1.156 1.00 1.25 C ATOM 81 O CYS A 34 -1.658 5.686 -0.053 1.00 1.64 O ATOM 82 CB CYS A 34 0.284 3.983 1.137 1.00 1.30 C ATOM 83 SG CYS A 34 1.587 5.164 0.730 1.00 1.39 S ATOM 0 H CYS A 34 -2.115 3.001 1.387 1.00 1.69 H new ATOM 0 HA CYS A 34 -0.499 4.941 2.896 1.00 1.29 H new ATOM 0 HB2 CYS A 34 0.715 3.164 1.712 1.00 1.30 H new ATOM 0 HB3 CYS A 34 -0.107 3.554 0.214 1.00 1.30 H new ATOM 88 N PRO A 35 -1.707 6.907 1.833 1.00 1.27 N ATOM 89 CA PRO A 35 -2.248 8.109 1.200 1.00 1.57 C ATOM 90 C PRO A 35 -1.186 8.889 0.427 1.00 1.54 C ATOM 91 O PRO A 35 -1.503 9.803 -0.333 1.00 1.89 O ATOM 92 CB PRO A 35 -2.779 8.941 2.383 1.00 2.10 C ATOM 93 CG PRO A 35 -2.609 8.085 3.597 1.00 2.23 C ATOM 94 CD PRO A 35 -1.516 7.111 3.271 1.00 1.55 C ATOM 0 HA PRO A 35 -3.013 7.866 0.462 1.00 1.57 H new ATOM 0 HB2 PRO A 35 -2.225 9.875 2.483 1.00 2.10 H new ATOM 0 HB3 PRO A 35 -3.826 9.205 2.235 1.00 2.10 H new ATOM 0 HG2 PRO A 35 -2.346 8.689 4.466 1.00 2.23 H new ATOM 0 HG3 PRO A 35 -3.535 7.564 3.839 1.00 2.23 H new ATOM 0 HD2 PRO A 35 -0.529 7.514 3.498 1.00 1.55 H new ATOM 0 HD3 PRO A 35 -1.617 6.182 3.832 1.00 1.55 H new ATOM 102 N HIS A 36 0.076 8.517 0.610 1.00 1.67 N ATOM 103 CA HIS A 36 1.174 9.209 -0.057 1.00 2.05 C ATOM 104 C HIS A 36 1.212 8.846 -1.539 1.00 1.57 C ATOM 105 O HIS A 36 1.465 9.698 -2.391 1.00 1.95 O ATOM 106 CB HIS A 36 2.508 8.867 0.612 1.00 2.81 C ATOM 107 CG HIS A 36 3.666 9.656 0.080 1.00 3.37 C ATOM 108 ND1 HIS A 36 4.076 10.853 0.623 1.00 3.96 N ATOM 109 CD2 HIS A 36 4.501 9.416 -0.960 1.00 3.98 C ATOM 110 CE1 HIS A 36 5.106 11.316 -0.060 1.00 4.68 C ATOM 111 NE2 HIS A 36 5.383 10.462 -1.023 1.00 4.73 N ATOM 0 H HIS A 36 0.364 7.745 1.211 1.00 1.67 H new ATOM 0 HA HIS A 36 1.009 10.283 0.031 1.00 2.05 H new ATOM 0 HB2 HIS A 36 2.422 9.042 1.684 1.00 2.81 H new ATOM 0 HB3 HIS A 36 2.711 7.804 0.477 1.00 2.81 H new ATOM 0 HD2 HIS A 36 4.476 8.559 -1.617 1.00 3.98 H new ATOM 0 HE1 HIS A 36 5.632 12.238 0.137 1.00 4.68 H new ATOM 0 HE2 HIS A 36 6.134 10.563 -1.706 1.00 4.73 H new ATOM 120 N CYS A 37 0.959 7.579 -1.839 1.00 0.99 N ATOM 121 CA CYS A 37 0.916 7.119 -3.220 1.00 0.65 C ATOM 122 C CYS A 37 -0.539 6.978 -3.650 1.00 0.71 C ATOM 123 O CYS A 37 -1.218 6.033 -3.261 1.00 1.17 O ATOM 124 CB CYS A 37 1.651 5.788 -3.366 1.00 0.87 C ATOM 125 SG CYS A 37 3.248 5.729 -2.516 1.00 1.15 S ATOM 0 H CYS A 37 0.781 6.853 -1.145 1.00 0.99 H new ATOM 0 HA CYS A 37 1.415 7.846 -3.861 1.00 0.65 H new ATOM 0 HB2 CYS A 37 1.016 4.990 -2.980 1.00 0.87 H new ATOM 0 HB3 CYS A 37 1.808 5.586 -4.426 1.00 0.87 H new ATOM 130 N ASP A 38 -1.008 7.920 -4.458 1.00 0.86 N ATOM 131 CA ASP A 38 -2.433 8.041 -4.747 1.00 1.39 C ATOM 132 C ASP A 38 -2.865 7.219 -5.958 1.00 1.35 C ATOM 133 O ASP A 38 -3.965 7.416 -6.479 1.00 1.67 O ATOM 134 CB ASP A 38 -2.811 9.511 -4.960 1.00 1.93 C ATOM 135 CG ASP A 38 -2.121 10.133 -6.159 1.00 2.68 C ATOM 136 OD1 ASP A 38 -0.894 10.349 -6.098 1.00 3.24 O ATOM 137 OD2 ASP A 38 -2.802 10.410 -7.167 1.00 3.17 O ATOM 0 H ASP A 38 -0.423 8.612 -4.926 1.00 0.86 H new ATOM 0 HA ASP A 38 -2.960 7.643 -3.880 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -3.891 9.588 -5.089 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -2.556 10.079 -4.066 1.00 1.93 H new ATOM 142 N LYS A 39 -2.027 6.296 -6.407 1.00 1.12 N ATOM 143 CA LYS A 39 -2.422 5.416 -7.497 1.00 1.22 C ATOM 144 C LYS A 39 -3.326 4.318 -6.955 1.00 1.24 C ATOM 145 O LYS A 39 -3.076 3.768 -5.884 1.00 1.35 O ATOM 146 CB LYS A 39 -1.212 4.826 -8.233 1.00 1.34 C ATOM 147 CG LYS A 39 -0.324 3.918 -7.397 1.00 1.42 C ATOM 148 CD LYS A 39 0.752 3.284 -8.264 1.00 1.58 C ATOM 149 CE LYS A 39 1.647 2.341 -7.476 1.00 2.13 C ATOM 150 NZ LYS A 39 2.689 1.728 -8.342 1.00 2.64 N ATOM 0 H LYS A 39 -1.088 6.138 -6.042 1.00 1.12 H new ATOM 0 HA LYS A 39 -2.970 6.005 -8.232 1.00 1.22 H new ATOM 0 HB2 LYS A 39 -1.570 4.263 -9.095 1.00 1.34 H new ATOM 0 HB3 LYS A 39 -0.606 5.646 -8.618 1.00 1.34 H new ATOM 0 HG2 LYS A 39 0.138 4.491 -6.593 1.00 1.42 H new ATOM 0 HG3 LYS A 39 -0.927 3.140 -6.928 1.00 1.42 H new ATOM 0 HD2 LYS A 39 0.281 2.737 -9.081 1.00 1.58 H new ATOM 0 HD3 LYS A 39 1.361 4.068 -8.714 1.00 1.58 H new ATOM 0 HE2 LYS A 39 2.124 2.886 -6.661 1.00 2.13 H new ATOM 0 HE3 LYS A 39 1.041 1.556 -7.023 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 3.282 1.090 -7.773 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 2.233 1.188 -9.105 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 3.282 2.476 -8.754 1.00 2.64 H new ATOM 164 N LYS A 40 -4.387 4.020 -7.687 1.00 1.35 N ATOM 165 CA LYS A 40 -5.413 3.109 -7.202 1.00 1.51 C ATOM 166 C LYS A 40 -5.082 1.665 -7.563 1.00 1.39 C ATOM 167 O LYS A 40 -4.634 1.380 -8.676 1.00 1.52 O ATOM 168 CB LYS A 40 -6.796 3.491 -7.756 1.00 1.95 C ATOM 169 CG LYS A 40 -7.272 4.887 -7.359 1.00 2.36 C ATOM 170 CD LYS A 40 -6.618 5.975 -8.200 1.00 2.82 C ATOM 171 CE LYS A 40 -7.069 7.367 -7.780 1.00 3.15 C ATOM 172 NZ LYS A 40 -6.641 7.704 -6.396 1.00 3.47 N ATOM 0 H LYS A 40 -4.561 4.395 -8.619 1.00 1.35 H new ATOM 0 HA LYS A 40 -5.440 3.194 -6.116 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -6.769 3.426 -8.844 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -7.527 2.760 -7.411 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -8.355 4.946 -7.469 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -7.049 5.060 -6.306 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -5.534 5.902 -8.109 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -6.861 5.817 -9.251 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -6.662 8.103 -8.473 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -8.155 7.431 -7.848 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -6.675 8.735 -6.263 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -7.279 7.246 -5.714 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -5.669 7.367 -6.241 1.00 3.47 H new ATOM 186 N PHE A 41 -5.296 0.768 -6.609 1.00 1.36 N ATOM 187 CA PHE A 41 -5.057 -0.656 -6.807 1.00 1.38 C ATOM 188 C PHE A 41 -5.796 -1.478 -5.751 1.00 1.23 C ATOM 189 O PHE A 41 -6.639 -0.953 -5.018 1.00 1.33 O ATOM 190 CB PHE A 41 -3.550 -0.970 -6.794 1.00 1.59 C ATOM 191 CG PHE A 41 -2.772 -0.295 -5.693 1.00 1.50 C ATOM 192 CD1 PHE A 41 -2.915 -0.685 -4.371 1.00 1.77 C ATOM 193 CD2 PHE A 41 -1.885 0.731 -5.990 1.00 1.78 C ATOM 194 CE1 PHE A 41 -2.193 -0.065 -3.370 1.00 2.08 C ATOM 195 CE2 PHE A 41 -1.161 1.353 -4.990 1.00 2.12 C ATOM 196 CZ PHE A 41 -1.315 0.954 -3.679 1.00 2.17 C ATOM 0 H PHE A 41 -5.639 1.006 -5.678 1.00 1.36 H new ATOM 0 HA PHE A 41 -5.446 -0.932 -7.787 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -3.419 -2.048 -6.704 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -3.124 -0.676 -7.753 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -3.599 -1.483 -4.121 1.00 1.77 H new ATOM 0 HD2 PHE A 41 -1.759 1.047 -7.015 1.00 1.78 H new ATOM 0 HE1 PHE A 41 -2.316 -0.378 -2.344 1.00 2.08 H new ATOM 0 HE2 PHE A 41 -0.475 2.151 -5.235 1.00 2.12 H new ATOM 0 HZ PHE A 41 -0.750 1.438 -2.896 1.00 2.17 H new ATOM 206 N ASN A 42 -5.489 -2.765 -5.687 1.00 1.22 N ATOM 207 CA ASN A 42 -6.142 -3.667 -4.740 1.00 1.27 C ATOM 208 C ASN A 42 -5.623 -3.449 -3.319 1.00 1.10 C ATOM 209 O ASN A 42 -4.419 -3.507 -3.066 1.00 0.82 O ATOM 210 CB ASN A 42 -5.922 -5.120 -5.167 1.00 1.38 C ATOM 211 CG ASN A 42 -6.648 -6.110 -4.276 1.00 1.96 C ATOM 212 OD1 ASN A 42 -6.095 -6.597 -3.296 1.00 2.62 O ATOM 213 ND2 ASN A 42 -7.891 -6.410 -4.610 1.00 2.54 N ATOM 0 H ASN A 42 -4.790 -3.213 -6.280 1.00 1.22 H new ATOM 0 HA ASN A 42 -7.210 -3.449 -4.743 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -6.261 -5.247 -6.195 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -4.855 -5.340 -5.153 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -8.426 -7.069 -4.044 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -8.315 -5.983 -5.433 1.00 2.54 H new ATOM 220 N GLN A 43 -6.554 -3.218 -2.396 1.00 1.58 N ATOM 221 CA GLN A 43 -6.228 -2.932 -0.998 1.00 1.83 C ATOM 222 C GLN A 43 -5.782 -4.198 -0.264 1.00 1.49 C ATOM 223 O GLN A 43 -4.879 -4.158 0.571 1.00 1.67 O ATOM 224 CB GLN A 43 -7.458 -2.331 -0.298 1.00 2.54 C ATOM 225 CG GLN A 43 -7.311 -2.186 1.213 1.00 3.27 C ATOM 226 CD GLN A 43 -6.362 -1.076 1.619 1.00 3.84 C ATOM 227 OE1 GLN A 43 -6.246 -0.058 0.939 1.00 4.35 O ATOM 228 NE2 GLN A 43 -5.670 -1.270 2.731 1.00 4.23 N ATOM 0 H GLN A 43 -7.555 -3.223 -2.594 1.00 1.58 H new ATOM 0 HA GLN A 43 -5.404 -2.219 -0.975 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -7.663 -1.350 -0.727 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -8.324 -2.958 -0.509 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -8.291 -1.995 1.650 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -6.955 -3.129 1.629 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -5.796 -2.129 3.267 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -5.011 -0.560 3.052 1.00 4.23 H new ATOM 237 N VAL A 44 -6.410 -5.316 -0.598 1.00 1.21 N ATOM 238 CA VAL A 44 -6.194 -6.567 0.125 1.00 1.03 C ATOM 239 C VAL A 44 -4.788 -7.119 -0.099 1.00 0.76 C ATOM 240 O VAL A 44 -4.018 -7.259 0.846 1.00 0.82 O ATOM 241 CB VAL A 44 -7.232 -7.639 -0.277 1.00 1.23 C ATOM 242 CG1 VAL A 44 -7.013 -8.929 0.504 1.00 1.48 C ATOM 243 CG2 VAL A 44 -8.645 -7.116 -0.059 1.00 1.81 C ATOM 0 H VAL A 44 -7.076 -5.385 -1.367 1.00 1.21 H new ATOM 0 HA VAL A 44 -6.313 -6.334 1.183 1.00 1.03 H new ATOM 0 HB VAL A 44 -7.102 -7.860 -1.336 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -7.756 -9.667 0.203 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -6.014 -9.314 0.298 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -7.112 -8.730 1.571 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -9.365 -7.882 -0.347 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -8.782 -6.866 0.993 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -8.801 -6.225 -0.667 1.00 1.81 H new ATOM 253 N GLY A 45 -4.467 -7.446 -1.338 1.00 0.72 N ATOM 254 CA GLY A 45 -3.187 -8.060 -1.632 1.00 0.88 C ATOM 255 C GLY A 45 -2.102 -7.070 -2.001 1.00 0.98 C ATOM 256 O GLY A 45 -1.075 -6.982 -1.325 1.00 1.05 O ATOM 0 H GLY A 45 -5.069 -7.298 -2.148 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.862 -8.633 -0.764 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -3.314 -8.767 -2.452 1.00 0.88 H new ATOM 260 N ASN A 46 -2.335 -6.317 -3.073 1.00 1.16 N ATOM 261 CA ASN A 46 -1.300 -5.467 -3.659 1.00 1.54 C ATOM 262 C ASN A 46 -0.841 -4.387 -2.691 1.00 1.33 C ATOM 263 O ASN A 46 0.348 -4.096 -2.599 1.00 1.31 O ATOM 264 CB ASN A 46 -1.803 -4.831 -4.960 1.00 2.04 C ATOM 265 CG ASN A 46 -0.711 -4.089 -5.713 1.00 2.90 C ATOM 266 OD1 ASN A 46 0.030 -4.681 -6.498 1.00 3.26 O ATOM 267 ND2 ASN A 46 -0.610 -2.790 -5.487 1.00 3.74 N ATOM 0 H ASN A 46 -3.233 -6.278 -3.555 1.00 1.16 H new ATOM 0 HA ASN A 46 -0.442 -6.102 -3.879 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -2.217 -5.608 -5.602 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -2.614 -4.140 -4.731 1.00 2.04 H new ATOM 0 HD21 ASN A 46 0.101 -2.242 -5.971 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -1.243 -2.336 -4.829 1.00 3.74 H new ATOM 274 N LEU A 47 -1.777 -3.801 -1.953 1.00 1.27 N ATOM 275 CA LEU A 47 -1.430 -2.737 -1.024 1.00 1.23 C ATOM 276 C LEU A 47 -0.627 -3.280 0.159 1.00 0.93 C ATOM 277 O LEU A 47 0.180 -2.559 0.742 1.00 0.89 O ATOM 278 CB LEU A 47 -2.680 -1.991 -0.545 1.00 1.43 C ATOM 279 CG LEU A 47 -2.401 -0.714 0.256 1.00 1.47 C ATOM 280 CD1 LEU A 47 -3.399 0.370 -0.108 1.00 1.64 C ATOM 281 CD2 LEU A 47 -2.457 -0.998 1.747 1.00 1.72 C ATOM 0 H LEU A 47 -2.768 -4.041 -1.980 1.00 1.27 H new ATOM 0 HA LEU A 47 -0.801 -2.024 -1.556 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -3.287 -1.733 -1.413 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.275 -2.666 0.070 1.00 1.43 H new ATOM 0 HG LEU A 47 -1.399 -0.365 0.005 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -3.186 1.269 0.470 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -3.320 0.595 -1.172 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -4.408 0.025 0.116 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -2.257 -0.080 2.300 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -3.447 -1.371 2.009 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -1.708 -1.747 2.003 1.00 1.72 H new ATOM 293 N LYS A 48 -0.820 -4.554 0.499 1.00 0.78 N ATOM 294 CA LYS A 48 -0.017 -5.175 1.550 1.00 0.59 C ATOM 295 C LYS A 48 1.446 -5.216 1.130 1.00 0.52 C ATOM 296 O LYS A 48 2.341 -4.909 1.922 1.00 0.49 O ATOM 297 CB LYS A 48 -0.512 -6.585 1.867 1.00 0.61 C ATOM 298 CG LYS A 48 -1.788 -6.617 2.693 1.00 1.23 C ATOM 299 CD LYS A 48 -1.574 -6.037 4.079 1.00 1.75 C ATOM 300 CE LYS A 48 -2.799 -6.240 4.960 1.00 2.36 C ATOM 301 NZ LYS A 48 -3.116 -7.682 5.150 1.00 2.79 N ATOM 0 H LYS A 48 -1.513 -5.167 0.070 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.117 -4.573 2.453 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -0.682 -7.119 0.932 1.00 0.61 H new ATOM 0 HB3 LYS A 48 0.270 -7.122 2.403 1.00 0.61 H new ATOM 0 HG2 LYS A 48 -2.568 -6.055 2.180 1.00 1.23 H new ATOM 0 HG3 LYS A 48 -2.140 -7.645 2.779 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -0.708 -6.509 4.543 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -1.353 -4.973 4.000 1.00 1.75 H new ATOM 0 HE2 LYS A 48 -2.628 -5.775 5.931 1.00 2.36 H new ATOM 0 HE3 LYS A 48 -3.656 -5.736 4.512 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 -3.727 -7.796 5.983 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 -3.608 -8.043 4.308 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 -2.235 -8.215 5.292 1.00 2.79 H new ATOM 315 N ALA A 49 1.679 -5.580 -0.127 1.00 0.63 N ATOM 316 CA ALA A 49 3.023 -5.576 -0.692 1.00 0.71 C ATOM 317 C ALA A 49 3.540 -4.144 -0.807 1.00 0.73 C ATOM 318 O ALA A 49 4.731 -3.884 -0.659 1.00 0.74 O ATOM 319 CB ALA A 49 3.028 -6.260 -2.053 1.00 0.91 C ATOM 0 H ALA A 49 0.952 -5.882 -0.775 1.00 0.63 H new ATOM 0 HA ALA A 49 3.685 -6.131 -0.028 1.00 0.71 H new ATOM 0 HB1 ALA A 49 4.038 -6.249 -2.462 1.00 0.91 H new ATOM 0 HB2 ALA A 49 2.692 -7.291 -1.943 1.00 0.91 H new ATOM 0 HB3 ALA A 49 2.357 -5.730 -2.729 1.00 0.91 H new ATOM 325 N HIS A 50 2.623 -3.219 -1.061 1.00 0.79 N ATOM 326 CA HIS A 50 2.950 -1.801 -1.139 1.00 0.87 C ATOM 327 C HIS A 50 3.438 -1.292 0.217 1.00 0.71 C ATOM 328 O HIS A 50 4.364 -0.486 0.295 1.00 0.67 O ATOM 329 CB HIS A 50 1.716 -1.014 -1.593 1.00 1.09 C ATOM 330 CG HIS A 50 1.971 0.431 -1.890 1.00 1.12 C ATOM 331 ND1 HIS A 50 2.281 0.911 -3.141 1.00 1.44 N ATOM 332 CD2 HIS A 50 1.921 1.513 -1.074 1.00 1.04 C ATOM 333 CE1 HIS A 50 2.406 2.237 -3.056 1.00 1.39 C ATOM 334 NE2 HIS A 50 2.197 2.658 -1.815 1.00 1.12 N ATOM 0 H HIS A 50 1.637 -3.429 -1.218 1.00 0.79 H new ATOM 0 HA HIS A 50 3.750 -1.659 -1.865 1.00 0.87 H new ATOM 0 HB2 HIS A 50 1.308 -1.488 -2.486 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.953 -1.083 -0.818 1.00 1.09 H new ATOM 0 HD1 HIS A 50 2.395 0.351 -3.986 1.00 1.44 H new ATOM 0 HD2 HIS A 50 1.702 1.490 -0.017 1.00 1.04 H new ATOM 0 HE1 HIS A 50 2.646 2.883 -3.888 1.00 1.39 H new ATOM 342 N LEU A 51 2.802 -1.764 1.283 1.00 0.67 N ATOM 343 CA LEU A 51 3.227 -1.429 2.635 1.00 0.63 C ATOM 344 C LEU A 51 4.588 -2.050 2.923 1.00 0.48 C ATOM 345 O LEU A 51 5.441 -1.431 3.560 1.00 0.52 O ATOM 346 CB LEU A 51 2.200 -1.909 3.663 1.00 0.72 C ATOM 347 CG LEU A 51 0.822 -1.251 3.568 1.00 1.02 C ATOM 348 CD1 LEU A 51 -0.119 -1.838 4.610 1.00 1.39 C ATOM 349 CD2 LEU A 51 0.936 0.257 3.738 1.00 1.18 C ATOM 0 H LEU A 51 1.990 -2.380 1.236 1.00 0.67 H new ATOM 0 HA LEU A 51 3.306 -0.345 2.712 1.00 0.63 H new ATOM 0 HB2 LEU A 51 2.078 -2.987 3.554 1.00 0.72 H new ATOM 0 HB3 LEU A 51 2.600 -1.733 4.661 1.00 0.72 H new ATOM 0 HG LEU A 51 0.411 -1.453 2.579 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -1.095 -1.360 4.529 1.00 1.39 H new ATOM 0 HD12 LEU A 51 -0.225 -2.910 4.442 1.00 1.39 H new ATOM 0 HD13 LEU A 51 0.288 -1.666 5.606 1.00 1.39 H new ATOM 0 HD21 LEU A 51 -0.054 0.707 3.667 1.00 1.18 H new ATOM 0 HD22 LEU A 51 1.368 0.482 4.713 1.00 1.18 H new ATOM 0 HD23 LEU A 51 1.576 0.664 2.955 1.00 1.18 H new ATOM 361 N LYS A 52 4.783 -3.270 2.432 1.00 0.42 N ATOM 362 CA LYS A 52 6.071 -3.949 2.536 1.00 0.43 C ATOM 363 C LYS A 52 7.159 -3.062 1.943 1.00 0.46 C ATOM 364 O LYS A 52 8.223 -2.893 2.533 1.00 0.56 O ATOM 365 CB LYS A 52 6.002 -5.314 1.818 1.00 0.55 C ATOM 366 CG LYS A 52 7.284 -6.149 1.864 1.00 1.02 C ATOM 367 CD LYS A 52 8.304 -5.691 0.833 1.00 1.66 C ATOM 368 CE LYS A 52 9.531 -6.588 0.814 1.00 2.14 C ATOM 369 NZ LYS A 52 9.229 -7.938 0.270 1.00 2.82 N ATOM 0 H LYS A 52 4.062 -3.811 1.956 1.00 0.42 H new ATOM 0 HA LYS A 52 6.312 -4.133 3.583 1.00 0.43 H new ATOM 0 HB2 LYS A 52 5.194 -5.897 2.260 1.00 0.55 H new ATOM 0 HB3 LYS A 52 5.738 -5.143 0.774 1.00 0.55 H new ATOM 0 HG2 LYS A 52 7.722 -6.085 2.860 1.00 1.02 H new ATOM 0 HG3 LYS A 52 7.040 -7.197 1.690 1.00 1.02 H new ATOM 0 HD2 LYS A 52 7.844 -5.684 -0.155 1.00 1.66 H new ATOM 0 HD3 LYS A 52 8.606 -4.667 1.051 1.00 1.66 H new ATOM 0 HE2 LYS A 52 10.311 -6.122 0.212 1.00 2.14 H new ATOM 0 HE3 LYS A 52 9.924 -6.685 1.826 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 10.117 -8.457 0.117 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 8.635 -8.460 0.946 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 8.723 -7.843 -0.634 1.00 2.82 H new ATOM 383 N ILE A 53 6.860 -2.481 0.787 1.00 0.49 N ATOM 384 CA ILE A 53 7.772 -1.574 0.097 1.00 0.58 C ATOM 385 C ILE A 53 8.186 -0.395 0.986 1.00 0.56 C ATOM 386 O ILE A 53 9.342 0.028 0.975 1.00 0.66 O ATOM 387 CB ILE A 53 7.117 -1.037 -1.200 1.00 0.74 C ATOM 388 CG1 ILE A 53 6.927 -2.171 -2.213 1.00 1.49 C ATOM 389 CG2 ILE A 53 7.925 0.100 -1.811 1.00 1.56 C ATOM 390 CD1 ILE A 53 8.211 -2.874 -2.591 1.00 2.10 C ATOM 0 H ILE A 53 5.976 -2.626 0.300 1.00 0.49 H new ATOM 0 HA ILE A 53 8.668 -2.143 -0.151 1.00 0.58 H new ATOM 0 HB ILE A 53 6.139 -0.636 -0.935 1.00 0.74 H new ATOM 0 HG12 ILE A 53 6.232 -2.902 -1.800 1.00 1.49 H new ATOM 0 HG13 ILE A 53 6.466 -1.767 -3.114 1.00 1.49 H new ATOM 0 HG21 ILE A 53 7.433 0.449 -2.719 1.00 1.56 H new ATOM 0 HG22 ILE A 53 7.995 0.921 -1.097 1.00 1.56 H new ATOM 0 HG23 ILE A 53 8.926 -0.255 -2.055 1.00 1.56 H new ATOM 0 HD11 ILE A 53 7.995 -3.663 -3.311 1.00 2.10 H new ATOM 0 HD12 ILE A 53 8.901 -2.157 -3.035 1.00 2.10 H new ATOM 0 HD13 ILE A 53 8.663 -3.309 -1.700 1.00 2.10 H new ATOM 402 N HIS A 54 7.247 0.117 1.774 1.00 0.54 N ATOM 403 CA HIS A 54 7.511 1.293 2.600 1.00 0.63 C ATOM 404 C HIS A 54 8.306 0.954 3.859 1.00 0.66 C ATOM 405 O HIS A 54 8.693 1.853 4.611 1.00 0.80 O ATOM 406 CB HIS A 54 6.208 2.000 2.976 1.00 0.75 C ATOM 407 CG HIS A 54 5.727 2.965 1.934 1.00 0.92 C ATOM 408 ND1 HIS A 54 5.861 4.333 2.036 1.00 1.31 N ATOM 409 CD2 HIS A 54 5.091 2.741 0.758 1.00 0.94 C ATOM 410 CE1 HIS A 54 5.306 4.884 0.946 1.00 1.44 C ATOM 411 NE2 HIS A 54 4.827 3.959 0.138 1.00 1.21 N ATOM 0 H HIS A 54 6.303 -0.259 1.859 1.00 0.54 H new ATOM 0 HA HIS A 54 8.121 1.966 1.998 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.435 1.251 3.150 1.00 0.75 H new ATOM 0 HB3 HIS A 54 6.352 2.534 3.915 1.00 0.75 H new ATOM 0 HD1 HIS A 54 6.304 4.837 2.804 1.00 1.31 H new ATOM 0 HD2 HIS A 54 4.830 1.770 0.364 1.00 0.94 H new ATOM 0 HE1 HIS A 54 5.258 5.946 0.755 1.00 1.44 H new ATOM 419 N ILE A 55 8.540 -0.327 4.105 1.00 0.63 N ATOM 420 CA ILE A 55 9.407 -0.728 5.206 1.00 0.78 C ATOM 421 C ILE A 55 10.684 -1.358 4.657 1.00 0.81 C ATOM 422 O ILE A 55 11.793 -0.938 4.992 1.00 1.03 O ATOM 423 CB ILE A 55 8.709 -1.723 6.177 1.00 0.86 C ATOM 424 CG1 ILE A 55 7.675 -1.009 7.060 1.00 1.20 C ATOM 425 CG2 ILE A 55 9.730 -2.443 7.054 1.00 1.81 C ATOM 426 CD1 ILE A 55 6.391 -0.642 6.350 1.00 1.40 C ATOM 0 H ILE A 55 8.148 -1.099 3.565 1.00 0.63 H new ATOM 0 HA ILE A 55 9.646 0.171 5.774 1.00 0.78 H new ATOM 0 HB ILE A 55 8.191 -2.461 5.564 1.00 0.86 H new ATOM 0 HG12 ILE A 55 7.436 -1.650 7.908 1.00 1.20 H new ATOM 0 HG13 ILE A 55 8.125 -0.102 7.463 1.00 1.20 H new ATOM 0 HG21 ILE A 55 9.214 -3.132 7.723 1.00 1.81 H new ATOM 0 HG22 ILE A 55 10.423 -3.000 6.423 1.00 1.81 H new ATOM 0 HG23 ILE A 55 10.283 -1.712 7.643 1.00 1.81 H new ATOM 0 HD11 ILE A 55 5.719 -0.142 7.048 1.00 1.40 H new ATOM 0 HD12 ILE A 55 6.613 0.027 5.519 1.00 1.40 H new ATOM 0 HD13 ILE A 55 5.914 -1.546 5.971 1.00 1.40 H new ATOM 438 N ALA A 56 10.520 -2.352 3.802 1.00 0.85 N ATOM 439 CA ALA A 56 11.642 -3.022 3.174 1.00 0.97 C ATOM 440 C ALA A 56 11.799 -2.578 1.731 1.00 1.02 C ATOM 441 O ALA A 56 10.883 -2.734 0.927 1.00 1.50 O ATOM 442 CB ALA A 56 11.464 -4.525 3.252 1.00 1.46 C ATOM 0 H ALA A 56 9.608 -2.716 3.525 1.00 0.85 H new ATOM 0 HA ALA A 56 12.550 -2.749 3.711 1.00 0.97 H new ATOM 0 HB1 ALA A 56 12.313 -5.017 2.777 1.00 1.46 H new ATOM 0 HB2 ALA A 56 11.405 -4.831 4.297 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.546 -4.810 2.738 1.00 1.46 H new ATOM 448 N ASP A 57 12.953 -2.024 1.402 1.00 1.01 N ATOM 449 CA ASP A 57 13.235 -1.647 0.026 1.00 1.41 C ATOM 450 C ASP A 57 13.876 -2.818 -0.706 1.00 1.54 C ATOM 451 O ASP A 57 14.587 -3.625 -0.104 1.00 1.46 O ATOM 452 CB ASP A 57 14.143 -0.415 -0.032 1.00 1.80 C ATOM 453 CG ASP A 57 15.523 -0.670 0.534 1.00 2.22 C ATOM 454 OD1 ASP A 57 15.654 -0.764 1.773 1.00 2.62 O ATOM 455 OD2 ASP A 57 16.480 -0.782 -0.258 1.00 2.82 O ATOM 0 H ASP A 57 13.705 -1.826 2.062 1.00 1.01 H new ATOM 0 HA ASP A 57 12.296 -1.390 -0.464 1.00 1.41 H new ATOM 0 HB2 ASP A 57 14.236 -0.087 -1.067 1.00 1.80 H new ATOM 0 HB3 ASP A 57 13.675 0.401 0.520 1.00 1.80 H new ATOM 460 N GLY A 58 13.604 -2.926 -1.995 1.00 2.05 N ATOM 461 CA GLY A 58 14.127 -4.022 -2.777 1.00 2.42 C ATOM 462 C GLY A 58 14.054 -3.727 -4.253 1.00 2.82 C ATOM 463 O GLY A 58 14.866 -4.281 -5.022 1.00 3.09 O ATOM 0 H GLY A 58 13.025 -2.268 -2.517 1.00 2.05 H new ATOM 0 HA2 GLY A 58 15.162 -4.212 -2.493 1.00 2.42 H new ATOM 0 HA3 GLY A 58 13.564 -4.929 -2.557 1.00 2.42 H new TER 467 GLY A 58 HETATM 468 ZN ZN A 201 3.064 4.233 -0.773 1.00 1.08 ZN