USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 272 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 Single : A 6 HIS : no HD1:sc= -3.14 K(o=-3.1,f=-5.7!) USER MOD Single : A 8 LYS NZ :NH3+ 170:sc=-0.00406 (180deg=-0.14) USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= -0.0647 (180deg=-0.566) USER MOD Single : A 13 ASN : amide:sc= -1.34 K(o=-1.3,f=-4.1!) USER MOD Single : A 14 LYS NZ :NH3+ 133:sc= -1.81 (180deg=-4.69!) USER MOD Single : A 18 SER OG : rot 110:sc= 1.09 USER MOD Single : A 19 LYS NZ :NH3+ -103:sc= -2.59! (180deg=-5.65!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 170:sc= -0.0125 (180deg=-0.164) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0012 X(o=-0.0012,f=-0.0012) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 1.16 (180deg=0.771) USER MOD ----------------------------------------------------------------- ATOM 10 N ASP A 2 -0.316 0.703 -1.956 1.00 1.00 N ATOM 11 CA ASP A 2 -0.955 1.042 -3.244 1.00 1.00 C ATOM 12 C ASP A 2 -1.275 2.517 -3.323 1.00 1.00 C ATOM 13 O ASP A 2 -1.782 3.095 -2.391 1.00 1.00 O ATOM 14 CB ASP A 2 -2.235 0.195 -3.410 1.00 1.00 C ATOM 15 CG ASP A 2 -3.289 0.267 -2.274 1.00 1.00 C ATOM 16 OD1 ASP A 2 -3.682 1.357 -1.900 1.00 1.00 O ATOM 17 OD2 ASP A 2 -3.663 -0.807 -1.829 1.00 1.00 O ATOM 0 HA ASP A 2 -0.262 0.817 -4.055 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -2.720 0.495 -4.339 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -1.937 -0.847 -3.528 1.00 1.00 H new ATOM 22 N CYS A 3 -0.997 3.118 -4.440 1.00 1.00 N ATOM 23 CA CYS A 3 -1.292 4.570 -4.547 1.00 1.00 C ATOM 24 C CYS A 3 -2.732 4.731 -5.020 1.00 1.00 C ATOM 25 O CYS A 3 -2.993 5.266 -6.081 1.00 1.00 O ATOM 26 CB CYS A 3 -0.269 5.149 -5.520 1.00 1.00 C ATOM 27 SG CYS A 3 1.477 5.010 -5.055 1.00 1.00 S ATOM 0 H CYS A 3 -0.588 2.681 -5.266 1.00 1.00 H new ATOM 0 HA CYS A 3 -1.210 5.103 -3.600 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -0.403 4.659 -6.484 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -0.498 6.205 -5.665 1.00 1.00 H new ATOM 32 N LEU A 4 -3.637 4.248 -4.191 1.00 1.00 N ATOM 33 CA LEU A 4 -5.078 4.369 -4.583 1.00 1.00 C ATOM 34 C LEU A 4 -5.509 5.846 -4.500 1.00 1.00 C ATOM 35 O LEU A 4 -5.155 6.519 -3.551 1.00 1.00 O ATOM 36 CB LEU A 4 -5.963 3.525 -3.634 1.00 1.00 C ATOM 37 CG LEU A 4 -5.875 2.010 -3.971 1.00 1.00 C ATOM 38 CD1 LEU A 4 -6.646 1.214 -2.889 1.00 1.00 C ATOM 39 CD2 LEU A 4 -6.540 1.716 -5.338 1.00 1.00 C ATOM 0 H LEU A 4 -3.449 3.794 -3.297 1.00 1.00 H new ATOM 0 HA LEU A 4 -5.199 4.004 -5.603 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -5.651 3.688 -2.602 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.999 3.856 -3.710 1.00 1.00 H new ATOM 0 HG LEU A 4 -4.825 1.721 -4.006 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -6.592 0.149 -3.114 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -6.200 1.402 -1.912 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -7.689 1.530 -2.879 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -6.468 0.650 -5.556 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -7.589 2.009 -5.303 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -6.031 2.281 -6.119 1.00 1.00 H new ATOM 51 N PRO A 5 -6.255 6.315 -5.481 1.00 1.00 N ATOM 52 CA PRO A 5 -6.666 7.747 -5.581 1.00 1.00 C ATOM 53 C PRO A 5 -7.456 8.189 -4.347 1.00 1.00 C ATOM 54 O PRO A 5 -6.927 8.742 -3.402 1.00 1.00 O ATOM 55 CB PRO A 5 -7.481 7.806 -6.884 1.00 1.00 C ATOM 56 CG PRO A 5 -8.008 6.353 -7.050 1.00 1.00 C ATOM 57 CD PRO A 5 -6.807 5.510 -6.611 1.00 1.00 C ATOM 0 HA PRO A 5 -5.823 8.438 -5.610 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -8.298 8.524 -6.814 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -6.864 8.108 -7.730 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -8.884 6.166 -6.428 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -8.297 6.142 -8.080 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -7.105 4.511 -6.292 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -6.081 5.385 -7.415 1.00 1.00 H new ATOM 65 N HIS A 6 -8.723 7.904 -4.439 1.00 1.00 N ATOM 66 CA HIS A 6 -9.694 8.234 -3.358 1.00 1.00 C ATOM 67 C HIS A 6 -9.484 7.354 -2.118 1.00 1.00 C ATOM 68 O HIS A 6 -8.889 6.296 -2.188 1.00 1.00 O ATOM 69 CB HIS A 6 -11.114 8.048 -3.956 1.00 1.00 C ATOM 70 CG HIS A 6 -12.210 8.043 -2.879 1.00 1.00 C ATOM 71 ND1 HIS A 6 -12.489 7.038 -2.114 1.00 1.00 N ATOM 72 CD2 HIS A 6 -13.101 9.025 -2.484 1.00 1.00 C ATOM 73 CE1 HIS A 6 -13.459 7.351 -1.316 1.00 1.00 C ATOM 74 NE2 HIS A 6 -13.871 8.578 -1.512 1.00 1.00 N ATOM 0 H HIS A 6 -9.140 7.440 -5.246 1.00 1.00 H new ATOM 0 HA HIS A 6 -9.552 9.260 -3.018 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -11.313 8.849 -4.668 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -11.151 7.111 -4.512 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -13.158 10.015 -2.911 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -13.877 6.682 -0.579 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -14.617 9.074 -1.024 1.00 1.00 H new ATOM 82 N LEU A 7 -9.992 7.879 -1.033 1.00 1.00 N ATOM 83 CA LEU A 7 -9.951 7.252 0.313 1.00 1.00 C ATOM 84 C LEU A 7 -10.898 6.040 0.380 1.00 1.00 C ATOM 85 O LEU A 7 -11.878 6.014 1.098 1.00 1.00 O ATOM 86 CB LEU A 7 -10.297 8.387 1.359 1.00 1.00 C ATOM 87 CG LEU A 7 -11.726 9.036 1.240 1.00 1.00 C ATOM 88 CD1 LEU A 7 -12.105 9.640 2.615 1.00 1.00 C ATOM 89 CD2 LEU A 7 -11.726 10.240 0.256 1.00 1.00 C ATOM 0 H LEU A 7 -10.466 8.782 -1.035 1.00 1.00 H new ATOM 0 HA LEU A 7 -8.965 6.849 0.543 1.00 1.00 H new ATOM 0 HB2 LEU A 7 -10.193 7.971 2.361 1.00 1.00 H new ATOM 0 HB3 LEU A 7 -9.553 9.178 1.263 1.00 1.00 H new ATOM 0 HG LEU A 7 -12.411 8.260 0.899 1.00 1.00 H new ATOM 0 HD11 LEU A 7 -13.093 10.095 2.553 1.00 1.00 H new ATOM 0 HD12 LEU A 7 -12.115 8.852 3.368 1.00 1.00 H new ATOM 0 HD13 LEU A 7 -11.373 10.399 2.893 1.00 1.00 H new ATOM 0 HD21 LEU A 7 -12.729 10.663 0.199 1.00 1.00 H new ATOM 0 HD22 LEU A 7 -11.031 11.001 0.612 1.00 1.00 H new ATOM 0 HD23 LEU A 7 -11.418 9.901 -0.733 1.00 1.00 H new ATOM 101 N LYS A 8 -10.555 5.049 -0.404 1.00 1.00 N ATOM 102 CA LYS A 8 -11.339 3.787 -0.484 1.00 1.00 C ATOM 103 C LYS A 8 -11.174 2.987 0.804 1.00 1.00 C ATOM 104 O LYS A 8 -10.332 3.292 1.630 1.00 1.00 O ATOM 105 CB LYS A 8 -10.820 3.015 -1.688 1.00 1.00 C ATOM 106 CG LYS A 8 -11.086 3.844 -2.972 1.00 1.00 C ATOM 107 CD LYS A 8 -10.200 3.339 -4.120 1.00 1.00 C ATOM 108 CE LYS A 8 -10.446 1.853 -4.395 1.00 1.00 C ATOM 109 NZ LYS A 8 -11.849 1.623 -4.843 1.00 1.00 N ATOM 0 H LYS A 8 -9.735 5.068 -1.011 1.00 1.00 H new ATOM 0 HA LYS A 8 -12.404 3.987 -0.601 1.00 1.00 H new ATOM 0 HB2 LYS A 8 -9.753 2.821 -1.579 1.00 1.00 H new ATOM 0 HB3 LYS A 8 -11.315 2.046 -1.756 1.00 1.00 H new ATOM 0 HG2 LYS A 8 -12.137 3.767 -3.252 1.00 1.00 H new ATOM 0 HG3 LYS A 8 -10.883 4.898 -2.782 1.00 1.00 H new ATOM 0 HD2 LYS A 8 -10.403 3.917 -5.021 1.00 1.00 H new ATOM 0 HD3 LYS A 8 -9.151 3.497 -3.870 1.00 1.00 H new ATOM 0 HE2 LYS A 8 -9.753 1.500 -5.159 1.00 1.00 H new ATOM 0 HE3 LYS A 8 -10.248 1.274 -3.493 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 -11.949 0.646 -5.184 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 -12.498 1.779 -4.046 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 -12.081 2.284 -5.612 1.00 1.00 H new ATOM 123 N LEU A 9 -11.994 1.976 0.912 1.00 1.00 N ATOM 124 CA LEU A 9 -11.979 1.096 2.088 1.00 1.00 C ATOM 125 C LEU A 9 -10.730 0.210 2.150 1.00 1.00 C ATOM 126 O LEU A 9 -10.334 -0.391 1.170 1.00 1.00 O ATOM 127 CB LEU A 9 -13.248 0.224 2.063 1.00 1.00 C ATOM 128 CG LEU A 9 -13.683 -0.247 0.637 1.00 1.00 C ATOM 129 CD1 LEU A 9 -14.400 -1.612 0.767 1.00 1.00 C ATOM 130 CD2 LEU A 9 -14.728 0.746 0.052 1.00 1.00 C ATOM 0 H LEU A 9 -12.688 1.727 0.207 1.00 1.00 H new ATOM 0 HA LEU A 9 -11.957 1.722 2.980 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -13.082 -0.654 2.687 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -14.068 0.785 2.512 1.00 1.00 H new ATOM 0 HG LEU A 9 -12.801 -0.306 -0.001 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -14.710 -1.955 -0.220 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -13.719 -2.340 1.207 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -15.277 -1.503 1.406 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -15.029 0.414 -0.942 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -15.602 0.780 0.703 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -14.287 1.740 -0.015 1.00 1.00 H new ATOM 142 N CYS A 10 -10.159 0.178 3.327 1.00 1.00 N ATOM 143 CA CYS A 10 -8.950 -0.611 3.614 1.00 1.00 C ATOM 144 C CYS A 10 -9.046 -1.172 5.045 1.00 1.00 C ATOM 145 O CYS A 10 -10.011 -0.936 5.752 1.00 1.00 O ATOM 146 CB CYS A 10 -7.671 0.271 3.487 1.00 1.00 C ATOM 147 SG CYS A 10 -7.066 1.058 5.000 1.00 1.00 S ATOM 0 H CYS A 10 -10.510 0.697 4.132 1.00 1.00 H new ATOM 0 HA CYS A 10 -8.880 -1.426 2.893 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -6.870 -0.349 3.083 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -7.869 1.053 2.754 1.00 1.00 H new ATOM 152 N LYS A 11 -8.017 -1.893 5.415 1.00 1.00 N ATOM 153 CA LYS A 11 -7.927 -2.523 6.768 1.00 1.00 C ATOM 154 C LYS A 11 -6.842 -1.820 7.584 1.00 1.00 C ATOM 155 O LYS A 11 -7.060 -1.442 8.718 1.00 1.00 O ATOM 156 CB LYS A 11 -7.595 -3.974 6.594 1.00 1.00 C ATOM 157 CG LYS A 11 -7.520 -4.670 7.981 1.00 1.00 C ATOM 158 CD LYS A 11 -7.721 -6.180 7.812 1.00 1.00 C ATOM 159 CE LYS A 11 -9.195 -6.439 7.447 1.00 1.00 C ATOM 160 NZ LYS A 11 -10.082 -6.103 8.599 1.00 1.00 N ATOM 0 H LYS A 11 -7.212 -2.076 4.816 1.00 1.00 H new ATOM 0 HA LYS A 11 -8.875 -2.428 7.298 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -8.351 -4.457 5.975 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -6.643 -4.078 6.073 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.555 -4.472 8.447 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -8.283 -4.264 8.644 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -7.064 -6.565 7.032 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -7.461 -6.702 8.733 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -9.472 -5.840 6.579 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -9.329 -7.484 7.169 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -11.004 -6.568 8.475 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -9.644 -6.434 9.482 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -10.217 -5.073 8.644 1.00 1.00 H new ATOM 174 N GLU A 12 -5.702 -1.688 6.955 1.00 1.00 N ATOM 175 CA GLU A 12 -4.520 -1.016 7.592 1.00 1.00 C ATOM 176 C GLU A 12 -4.054 0.179 6.758 1.00 1.00 C ATOM 177 O GLU A 12 -4.375 0.293 5.591 1.00 1.00 O ATOM 178 CB GLU A 12 -3.353 -2.002 7.707 1.00 1.00 C ATOM 179 CG GLU A 12 -3.693 -3.093 8.712 1.00 1.00 C ATOM 180 CD GLU A 12 -2.524 -4.090 8.819 1.00 1.00 C ATOM 181 OE1 GLU A 12 -1.487 -3.668 9.306 1.00 1.00 O ATOM 182 OE2 GLU A 12 -2.733 -5.219 8.405 1.00 1.00 O ATOM 0 H GLU A 12 -5.534 -2.024 6.007 1.00 1.00 H new ATOM 0 HA GLU A 12 -4.828 -0.674 8.580 1.00 1.00 H new ATOM 0 HB2 GLU A 12 -3.143 -2.445 6.734 1.00 1.00 H new ATOM 0 HB3 GLU A 12 -2.451 -1.476 8.019 1.00 1.00 H new ATOM 0 HG2 GLU A 12 -3.896 -2.651 9.687 1.00 1.00 H new ATOM 0 HG3 GLU A 12 -4.600 -3.614 8.404 1.00 1.00 H new ATOM 189 N ASN A 13 -3.295 1.032 7.397 1.00 1.00 N ATOM 190 CA ASN A 13 -2.760 2.243 6.725 1.00 1.00 C ATOM 191 C ASN A 13 -1.825 1.825 5.582 1.00 1.00 C ATOM 192 O ASN A 13 -1.947 2.306 4.467 1.00 1.00 O ATOM 193 CB ASN A 13 -2.018 3.100 7.780 1.00 1.00 C ATOM 194 CG ASN A 13 -0.794 2.371 8.351 1.00 1.00 C ATOM 195 OD1 ASN A 13 -0.904 1.341 8.987 1.00 1.00 O ATOM 196 ND2 ASN A 13 0.390 2.876 8.139 1.00 1.00 N ATOM 0 H ASN A 13 -3.021 0.934 8.375 1.00 1.00 H new ATOM 0 HA ASN A 13 -3.567 2.835 6.294 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -1.702 4.040 7.327 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -2.702 3.351 8.591 1.00 1.00 H new ATOM 0 HD21 ASN A 13 1.218 2.407 8.506 1.00 1.00 H new ATOM 0 HD22 ASN A 13 0.488 3.740 7.606 1.00 1.00 H new ATOM 203 N LYS A 14 -0.935 0.921 5.931 1.00 1.00 N ATOM 204 CA LYS A 14 0.080 0.368 4.977 1.00 1.00 C ATOM 205 C LYS A 14 -0.523 0.143 3.589 1.00 1.00 C ATOM 206 O LYS A 14 0.150 0.312 2.592 1.00 1.00 O ATOM 207 CB LYS A 14 0.632 -0.965 5.546 1.00 1.00 C ATOM 208 CG LYS A 14 -0.490 -2.023 5.665 1.00 1.00 C ATOM 209 CD LYS A 14 -0.028 -3.295 6.428 1.00 1.00 C ATOM 210 CE LYS A 14 1.083 -4.064 5.676 1.00 1.00 C ATOM 211 NZ LYS A 14 2.384 -3.339 5.744 1.00 1.00 N ATOM 0 H LYS A 14 -0.871 0.532 6.872 1.00 1.00 H new ATOM 0 HA LYS A 14 0.890 1.090 4.868 1.00 1.00 H new ATOM 0 HB2 LYS A 14 1.424 -1.341 4.898 1.00 1.00 H new ATOM 0 HB3 LYS A 14 1.077 -0.790 6.525 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -1.345 -1.585 6.179 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -0.828 -2.304 4.667 1.00 1.00 H new ATOM 0 HD2 LYS A 14 0.336 -3.011 7.415 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -0.883 -3.954 6.580 1.00 1.00 H new ATOM 0 HE2 LYS A 14 1.196 -5.059 6.107 1.00 1.00 H new ATOM 0 HE3 LYS A 14 0.793 -4.199 4.634 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 3.140 -4.005 6.002 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 2.595 -2.917 4.817 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 2.326 -2.588 6.461 1.00 1.00 H new ATOM 225 N ASP A 15 -1.781 -0.237 3.599 1.00 1.00 N ATOM 226 CA ASP A 15 -2.544 -0.501 2.344 1.00 1.00 C ATOM 227 C ASP A 15 -2.229 0.494 1.236 1.00 1.00 C ATOM 228 O ASP A 15 -1.996 0.094 0.117 1.00 1.00 O ATOM 229 CB ASP A 15 -4.060 -0.459 2.660 1.00 1.00 C ATOM 230 CG ASP A 15 -4.906 -0.673 1.380 1.00 1.00 C ATOM 231 OD1 ASP A 15 -5.006 0.271 0.609 1.00 1.00 O ATOM 232 OD2 ASP A 15 -5.406 -1.776 1.240 1.00 1.00 O ATOM 0 H ASP A 15 -2.322 -0.378 4.452 1.00 1.00 H new ATOM 0 HA ASP A 15 -2.246 -1.484 1.981 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -4.303 -1.229 3.392 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -4.314 0.501 3.110 1.00 1.00 H new ATOM 237 N CYS A 16 -2.222 1.749 1.589 1.00 1.00 N ATOM 238 CA CYS A 16 -1.939 2.824 0.600 1.00 1.00 C ATOM 239 C CYS A 16 -0.507 3.350 0.648 1.00 1.00 C ATOM 240 O CYS A 16 0.148 3.244 1.661 1.00 1.00 O ATOM 241 CB CYS A 16 -2.911 3.956 0.878 1.00 1.00 C ATOM 242 SG CYS A 16 -4.475 3.849 -0.033 1.00 1.00 S ATOM 0 H CYS A 16 -2.404 2.079 2.537 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.061 2.406 -0.399 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.128 3.977 1.946 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -2.427 4.901 0.633 1.00 1.00 H new ATOM 247 N CYS A 17 -0.074 3.893 -0.466 1.00 1.00 N ATOM 248 CA CYS A 17 1.277 4.477 -0.619 1.00 1.00 C ATOM 249 C CYS A 17 1.359 5.640 0.384 1.00 1.00 C ATOM 250 O CYS A 17 2.372 5.863 1.017 1.00 1.00 O ATOM 251 CB CYS A 17 1.404 4.977 -2.040 1.00 1.00 C ATOM 252 SG CYS A 17 1.544 3.817 -3.422 1.00 1.00 S ATOM 0 H CYS A 17 -0.641 3.952 -1.312 1.00 1.00 H new ATOM 0 HA CYS A 17 2.078 3.762 -0.429 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.536 5.606 -2.237 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.281 5.624 -2.075 1.00 1.00 H new ATOM 257 N SER A 18 0.254 6.344 0.474 1.00 1.00 N ATOM 258 CA SER A 18 0.110 7.505 1.381 1.00 1.00 C ATOM 259 C SER A 18 0.064 7.033 2.848 1.00 1.00 C ATOM 260 O SER A 18 0.067 7.832 3.764 1.00 1.00 O ATOM 261 CB SER A 18 -1.180 8.241 0.988 1.00 1.00 C ATOM 262 OG SER A 18 -2.221 7.278 1.097 1.00 1.00 O ATOM 0 H SER A 18 -0.583 6.143 -0.073 1.00 1.00 H new ATOM 0 HA SER A 18 0.962 8.179 1.289 1.00 1.00 H new ATOM 0 HB2 SER A 18 -1.362 9.091 1.646 1.00 1.00 H new ATOM 0 HB3 SER A 18 -1.114 8.633 -0.027 1.00 1.00 H new ATOM 0 HG SER A 18 -2.789 7.496 1.865 1.00 1.00 H new ATOM 268 N LYS A 19 0.025 5.728 2.985 1.00 1.00 N ATOM 269 CA LYS A 19 -0.023 5.005 4.287 1.00 1.00 C ATOM 270 C LYS A 19 -0.747 5.717 5.433 1.00 1.00 C ATOM 271 O LYS A 19 -0.284 5.699 6.559 1.00 1.00 O ATOM 272 CB LYS A 19 1.429 4.693 4.699 1.00 1.00 C ATOM 273 CG LYS A 19 2.075 3.739 3.672 1.00 1.00 C ATOM 274 CD LYS A 19 3.477 3.289 4.108 1.00 1.00 C ATOM 275 CE LYS A 19 4.464 4.470 4.219 1.00 1.00 C ATOM 276 NZ LYS A 19 4.161 5.303 5.418 1.00 1.00 N ATOM 0 H LYS A 19 0.025 5.098 2.183 1.00 1.00 H new ATOM 0 HA LYS A 19 -0.623 4.111 4.117 1.00 1.00 H new ATOM 0 HB2 LYS A 19 2.004 5.617 4.762 1.00 1.00 H new ATOM 0 HB3 LYS A 19 1.445 4.239 5.690 1.00 1.00 H new ATOM 0 HG2 LYS A 19 1.438 2.864 3.539 1.00 1.00 H new ATOM 0 HG3 LYS A 19 2.139 4.237 2.704 1.00 1.00 H new ATOM 0 HD2 LYS A 19 3.410 2.783 5.071 1.00 1.00 H new ATOM 0 HD3 LYS A 19 3.862 2.563 3.392 1.00 1.00 H new ATOM 0 HE2 LYS A 19 5.484 4.092 4.282 1.00 1.00 H new ATOM 0 HE3 LYS A 19 4.406 5.084 3.320 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 3.670 6.171 5.123 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 3.553 4.766 6.069 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 5.048 5.553 5.900 1.00 1.00 H new ATOM 290 N LYS A 20 -1.862 6.333 5.119 1.00 1.00 N ATOM 291 CA LYS A 20 -2.612 7.028 6.198 1.00 1.00 C ATOM 292 C LYS A 20 -4.098 6.755 5.970 1.00 1.00 C ATOM 293 O LYS A 20 -4.861 7.611 5.576 1.00 1.00 O ATOM 294 CB LYS A 20 -2.220 8.541 6.139 1.00 1.00 C ATOM 295 CG LYS A 20 -2.984 9.378 7.192 1.00 1.00 C ATOM 296 CD LYS A 20 -2.774 8.865 8.644 1.00 1.00 C ATOM 297 CE LYS A 20 -1.286 8.907 9.043 1.00 1.00 C ATOM 298 NZ LYS A 20 -1.131 8.454 10.454 1.00 1.00 N ATOM 0 H LYS A 20 -2.272 6.382 4.186 1.00 1.00 H new ATOM 0 HA LYS A 20 -2.373 6.675 7.201 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -1.147 8.644 6.302 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -2.430 8.932 5.143 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -2.658 10.416 7.129 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -4.048 9.363 6.958 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -3.355 9.475 9.335 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -3.147 7.844 8.729 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -0.704 8.268 8.380 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -0.898 9.920 8.931 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -0.126 8.484 10.720 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -1.674 9.081 11.082 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -1.485 7.481 10.547 1.00 1.00 H new ATOM 312 N CYS A 21 -4.473 5.527 6.225 1.00 1.00 N ATOM 313 CA CYS A 21 -5.900 5.140 6.044 1.00 1.00 C ATOM 314 C CYS A 21 -6.468 5.001 7.460 1.00 1.00 C ATOM 315 O CYS A 21 -5.855 4.357 8.291 1.00 1.00 O ATOM 316 CB CYS A 21 -5.946 3.818 5.248 1.00 1.00 C ATOM 317 SG CYS A 21 -7.536 3.020 4.919 1.00 1.00 S ATOM 0 H CYS A 21 -3.856 4.782 6.548 1.00 1.00 H new ATOM 0 HA CYS A 21 -6.489 5.866 5.484 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -5.469 4.002 4.285 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -5.324 3.097 5.779 1.00 1.00 H new ATOM 322 N LYS A 22 -7.610 5.609 7.701 1.00 1.00 N ATOM 323 CA LYS A 22 -8.229 5.530 9.074 1.00 1.00 C ATOM 324 C LYS A 22 -9.727 5.229 9.180 1.00 1.00 C ATOM 325 O LYS A 22 -10.490 5.424 8.255 1.00 1.00 O ATOM 326 CB LYS A 22 -7.983 6.848 9.801 1.00 1.00 C ATOM 327 CG LYS A 22 -6.486 7.037 10.098 1.00 1.00 C ATOM 328 CD LYS A 22 -6.271 8.397 10.790 1.00 1.00 C ATOM 329 CE LYS A 22 -7.071 8.501 12.107 1.00 1.00 C ATOM 330 NZ LYS A 22 -6.660 7.429 13.058 1.00 1.00 N ATOM 0 H LYS A 22 -8.137 6.151 7.017 1.00 1.00 H new ATOM 0 HA LYS A 22 -7.739 4.661 9.514 1.00 1.00 H new ATOM 0 HB2 LYS A 22 -8.345 7.677 9.193 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -8.548 6.865 10.733 1.00 1.00 H new ATOM 0 HG2 LYS A 22 -6.126 6.230 10.736 1.00 1.00 H new ATOM 0 HG3 LYS A 22 -5.912 6.992 9.173 1.00 1.00 H new ATOM 0 HD2 LYS A 22 -5.210 8.536 10.997 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -6.572 9.199 10.117 1.00 1.00 H new ATOM 0 HE2 LYS A 22 -6.909 9.479 12.561 1.00 1.00 H new ATOM 0 HE3 LYS A 22 -8.138 8.420 11.898 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -7.080 7.613 13.992 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -6.990 6.508 12.706 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -5.623 7.417 13.141 1.00 1.00 H new ATOM 344 N ARG A 23 -10.080 4.756 10.350 1.00 1.00 N ATOM 345 CA ARG A 23 -11.485 4.402 10.670 1.00 1.00 C ATOM 346 C ARG A 23 -11.942 5.139 11.938 1.00 1.00 C ATOM 347 O ARG A 23 -11.500 4.875 13.039 1.00 1.00 O ATOM 348 CB ARG A 23 -11.586 2.849 10.847 1.00 1.00 C ATOM 349 CG ARG A 23 -12.860 2.436 11.612 1.00 1.00 C ATOM 350 CD ARG A 23 -14.160 3.113 11.071 1.00 1.00 C ATOM 351 NE ARG A 23 -14.384 2.849 9.621 1.00 1.00 N ATOM 352 CZ ARG A 23 -15.608 2.668 9.191 1.00 1.00 C ATOM 353 NH1 ARG A 23 -16.471 3.635 9.339 1.00 1.00 N ATOM 354 NH2 ARG A 23 -15.939 1.540 8.630 1.00 1.00 N ATOM 0 H ARG A 23 -9.426 4.598 11.116 1.00 1.00 H new ATOM 0 HA ARG A 23 -12.143 4.709 9.857 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -11.581 2.371 9.867 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -10.708 2.487 11.383 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -12.973 1.353 11.555 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -12.740 2.689 12.665 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -15.017 2.751 11.639 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -14.100 4.189 11.235 1.00 1.00 H new ATOM 0 HE ARG A 23 -13.597 2.810 8.974 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -16.187 4.509 9.782 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -17.430 3.517 9.012 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -15.246 0.799 8.526 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -16.892 1.397 8.295 1.00 1.00 H new ATOM 368 N ARG A 24 -12.834 6.056 11.684 1.00 1.00 N ATOM 369 CA ARG A 24 -13.461 6.919 12.730 1.00 1.00 C ATOM 370 C ARG A 24 -14.874 6.354 12.944 1.00 1.00 C ATOM 371 O ARG A 24 -15.892 7.008 12.822 1.00 1.00 O ATOM 372 CB ARG A 24 -13.483 8.404 12.213 1.00 1.00 C ATOM 373 CG ARG A 24 -14.334 8.694 10.912 1.00 1.00 C ATOM 374 CD ARG A 24 -13.859 7.893 9.677 1.00 1.00 C ATOM 375 NE ARG A 24 -14.593 6.588 9.616 1.00 1.00 N ATOM 376 CZ ARG A 24 -14.900 6.071 8.457 1.00 1.00 C ATOM 377 NH1 ARG A 24 -14.013 5.328 7.854 1.00 1.00 N ATOM 378 NH2 ARG A 24 -16.073 6.311 7.942 1.00 1.00 N ATOM 0 H ARG A 24 -13.172 6.252 10.742 1.00 1.00 H new ATOM 0 HA ARG A 24 -12.916 6.920 13.674 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -13.862 9.037 13.015 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.455 8.712 12.022 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -15.379 8.457 11.110 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -14.286 9.759 10.685 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -14.038 8.466 8.767 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -12.785 7.716 9.736 1.00 1.00 H new ATOM 0 HE ARG A 24 -14.852 6.105 10.477 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -13.105 5.163 8.289 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -14.227 4.912 6.948 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -16.740 6.897 8.444 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -16.324 5.913 7.037 1.00 1.00 H new ATOM 392 N GLY A 25 -14.831 5.092 13.276 1.00 1.00 N ATOM 393 CA GLY A 25 -16.024 4.261 13.544 1.00 1.00 C ATOM 394 C GLY A 25 -15.612 2.968 14.245 1.00 1.00 C ATOM 395 O GLY A 25 -14.530 2.858 14.790 1.00 1.00 O ATOM 0 H GLY A 25 -13.955 4.580 13.376 1.00 1.00 H new ATOM 0 HA2 GLY A 25 -16.730 4.813 14.165 1.00 1.00 H new ATOM 0 HA3 GLY A 25 -16.535 4.031 12.609 1.00 1.00 H new ATOM 399 N THR A 26 -16.518 2.030 14.192 1.00 1.00 N ATOM 400 CA THR A 26 -16.313 0.695 14.814 1.00 1.00 C ATOM 401 C THR A 26 -15.807 -0.334 13.789 1.00 1.00 C ATOM 402 O THR A 26 -14.886 -1.077 14.069 1.00 1.00 O ATOM 403 CB THR A 26 -17.669 0.252 15.452 1.00 1.00 C ATOM 404 OG1 THR A 26 -17.426 -1.025 16.030 1.00 1.00 O ATOM 405 CG2 THR A 26 -18.790 -0.002 14.419 1.00 1.00 C ATOM 0 H THR A 26 -17.420 2.140 13.728 1.00 1.00 H new ATOM 0 HA THR A 26 -15.543 0.757 15.583 1.00 1.00 H new ATOM 0 HB THR A 26 -17.987 1.042 16.132 1.00 1.00 H new ATOM 0 HG1 THR A 26 -18.247 -1.356 16.450 1.00 1.00 H new ATOM 0 HG21 THR A 26 -19.700 -0.306 14.937 1.00 1.00 H new ATOM 0 HG22 THR A 26 -18.980 0.912 13.857 1.00 1.00 H new ATOM 0 HG23 THR A 26 -18.481 -0.792 13.734 1.00 1.00 H new ATOM 413 N ASN A 27 -16.425 -0.346 12.637 1.00 1.00 N ATOM 414 CA ASN A 27 -16.027 -1.301 11.552 1.00 1.00 C ATOM 415 C ASN A 27 -14.661 -0.868 11.006 1.00 1.00 C ATOM 416 O ASN A 27 -14.559 0.191 10.424 1.00 1.00 O ATOM 417 CB ASN A 27 -17.087 -1.263 10.436 1.00 1.00 C ATOM 418 CG ASN A 27 -18.446 -1.672 11.014 1.00 1.00 C ATOM 419 OD1 ASN A 27 -18.639 -2.786 11.459 1.00 1.00 O ATOM 420 ND2 ASN A 27 -19.414 -0.798 11.028 1.00 1.00 N ATOM 0 H ASN A 27 -17.199 0.272 12.396 1.00 1.00 H new ATOM 0 HA ASN A 27 -15.959 -2.318 11.937 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -17.147 -0.262 10.009 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -16.805 -1.938 9.628 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -20.325 -1.052 11.411 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -19.260 0.139 10.656 1.00 1.00 H new ATOM 427 N ILE A 28 -13.660 -1.689 11.210 1.00 1.00 N ATOM 428 CA ILE A 28 -12.268 -1.379 10.729 1.00 1.00 C ATOM 429 C ILE A 28 -12.192 -0.720 9.350 1.00 1.00 C ATOM 430 O ILE A 28 -11.326 0.111 9.167 1.00 1.00 O ATOM 431 CB ILE A 28 -11.425 -2.672 10.703 1.00 1.00 C ATOM 432 CG1 ILE A 28 -11.380 -3.238 12.146 1.00 1.00 C ATOM 433 CG2 ILE A 28 -9.971 -2.318 10.235 1.00 1.00 C ATOM 434 CD1 ILE A 28 -10.635 -4.588 12.192 1.00 1.00 C ATOM 0 H ILE A 28 -13.747 -2.580 11.699 1.00 1.00 H new ATOM 0 HA ILE A 28 -11.877 -0.651 11.440 1.00 1.00 H new ATOM 0 HB ILE A 28 -11.856 -3.405 10.021 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -10.885 -2.524 12.804 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -12.395 -3.367 12.521 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -9.365 -3.224 10.213 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -10.006 -1.880 9.237 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -9.529 -1.603 10.929 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -10.619 -4.960 13.216 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -11.146 -5.307 11.552 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -9.612 -4.451 11.840 1.00 1.00 H new ATOM 446 N GLU A 29 -13.076 -1.110 8.457 1.00 1.00 N ATOM 447 CA GLU A 29 -13.137 -0.562 7.057 1.00 1.00 C ATOM 448 C GLU A 29 -12.841 0.946 7.078 1.00 1.00 C ATOM 449 O GLU A 29 -13.717 1.778 7.191 1.00 1.00 O ATOM 450 CB GLU A 29 -14.545 -0.825 6.481 1.00 1.00 C ATOM 451 CG GLU A 29 -14.813 -2.343 6.410 1.00 1.00 C ATOM 452 CD GLU A 29 -16.247 -2.584 5.904 1.00 1.00 C ATOM 453 OE1 GLU A 29 -17.152 -2.231 6.645 1.00 1.00 O ATOM 454 OE2 GLU A 29 -16.360 -3.106 4.806 1.00 1.00 O ATOM 0 H GLU A 29 -13.787 -1.815 8.650 1.00 1.00 H new ATOM 0 HA GLU A 29 -12.392 -1.052 6.430 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -15.298 -0.344 7.105 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -14.628 -0.386 5.487 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -14.095 -2.820 5.743 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -14.682 -2.793 7.394 1.00 1.00 H new ATOM 461 N LYS A 30 -11.574 1.228 6.953 1.00 1.00 N ATOM 462 CA LYS A 30 -11.075 2.636 6.969 1.00 1.00 C ATOM 463 C LYS A 30 -10.896 3.225 5.582 1.00 1.00 C ATOM 464 O LYS A 30 -10.883 2.500 4.614 1.00 1.00 O ATOM 465 CB LYS A 30 -9.739 2.636 7.749 1.00 1.00 C ATOM 466 CG LYS A 30 -8.891 1.398 7.441 1.00 1.00 C ATOM 467 CD LYS A 30 -7.473 1.563 8.034 1.00 1.00 C ATOM 468 CE LYS A 30 -7.517 1.716 9.574 1.00 1.00 C ATOM 469 NZ LYS A 30 -8.242 0.574 10.203 1.00 1.00 N ATOM 0 H LYS A 30 -10.844 0.525 6.837 1.00 1.00 H new ATOM 0 HA LYS A 30 -11.818 3.272 7.451 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -9.174 3.534 7.498 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -9.944 2.677 8.819 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.366 0.510 7.857 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -8.828 1.250 6.363 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -6.864 0.698 7.770 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -6.993 2.437 7.594 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.502 1.768 9.967 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -8.009 2.653 9.836 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.128 0.617 11.236 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -9.252 0.630 9.963 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -7.852 -0.322 9.849 1.00 1.00 H new ATOM 483 N ARG A 31 -10.750 4.525 5.519 1.00 1.00 N ATOM 484 CA ARG A 31 -10.576 5.196 4.210 1.00 1.00 C ATOM 485 C ARG A 31 -9.103 5.504 4.044 1.00 1.00 C ATOM 486 O ARG A 31 -8.431 5.716 5.031 1.00 1.00 O ATOM 487 CB ARG A 31 -11.405 6.482 4.188 1.00 1.00 C ATOM 488 CG ARG A 31 -12.838 6.226 4.688 1.00 1.00 C ATOM 489 CD ARG A 31 -13.532 5.091 3.898 1.00 1.00 C ATOM 490 NE ARG A 31 -14.839 4.793 4.562 1.00 1.00 N ATOM 491 CZ ARG A 31 -15.066 3.620 5.097 1.00 1.00 C ATOM 492 NH1 ARG A 31 -14.650 2.536 4.498 1.00 1.00 N ATOM 493 NH2 ARG A 31 -15.710 3.568 6.231 1.00 1.00 N ATOM 0 H ARG A 31 -10.745 5.147 6.327 1.00 1.00 H new ATOM 0 HA ARG A 31 -10.914 4.560 3.392 1.00 1.00 H new ATOM 0 HB2 ARG A 31 -10.928 7.237 4.813 1.00 1.00 H new ATOM 0 HB3 ARG A 31 -11.436 6.881 3.174 1.00 1.00 H new ATOM 0 HG2 ARG A 31 -12.812 5.968 5.747 1.00 1.00 H new ATOM 0 HG3 ARG A 31 -13.423 7.141 4.597 1.00 1.00 H new ATOM 0 HD2 ARG A 31 -13.691 5.391 2.862 1.00 1.00 H new ATOM 0 HD3 ARG A 31 -12.903 4.201 3.879 1.00 1.00 H new ATOM 0 HE ARG A 31 -15.562 5.512 4.598 1.00 1.00 H new ATOM 0 HH11 ARG A 31 -14.148 2.603 3.613 1.00 1.00 H new ATOM 0 HH12 ARG A 31 -14.827 1.622 4.916 1.00 1.00 H new ATOM 0 HH21 ARG A 31 -16.024 4.429 6.679 1.00 1.00 H new ATOM 0 HH22 ARG A 31 -15.900 2.667 6.669 1.00 1.00 H new ATOM 507 N CYS A 32 -8.698 5.532 2.797 1.00 1.00 N ATOM 508 CA CYS A 32 -7.280 5.793 2.369 1.00 1.00 C ATOM 509 C CYS A 32 -6.758 7.217 2.069 1.00 1.00 C ATOM 510 O CYS A 32 -6.923 7.719 0.972 1.00 1.00 O ATOM 511 CB CYS A 32 -7.033 4.907 1.119 1.00 1.00 C ATOM 512 SG CYS A 32 -5.982 3.437 1.250 1.00 1.00 S ATOM 0 H CYS A 32 -9.330 5.375 2.012 1.00 1.00 H new ATOM 0 HA CYS A 32 -6.715 5.569 3.274 1.00 1.00 H new ATOM 0 HB2 CYS A 32 -8.007 4.579 0.756 1.00 1.00 H new ATOM 0 HB3 CYS A 32 -6.603 5.546 0.347 1.00 1.00 H new ATOM 517 N ARG A 33 -6.142 7.843 3.043 1.00 1.00 N ATOM 518 CA ARG A 33 -5.597 9.206 2.837 1.00 1.00 C ATOM 519 C ARG A 33 -4.090 9.220 3.222 1.00 1.00 C ATOM 520 O ARG A 33 -3.525 8.135 3.350 1.00 1.00 O ATOM 521 CB ARG A 33 -6.453 10.220 3.685 1.00 1.00 C ATOM 522 CG ARG A 33 -6.618 9.886 5.171 1.00 1.00 C ATOM 523 CD ARG A 33 -7.618 8.727 5.375 1.00 1.00 C ATOM 524 NE ARG A 33 -8.937 9.299 5.770 1.00 1.00 N ATOM 525 CZ ARG A 33 -9.469 8.968 6.914 1.00 1.00 C ATOM 526 NH1 ARG A 33 -9.892 7.747 7.085 1.00 1.00 N ATOM 527 NH2 ARG A 33 -9.560 9.869 7.852 1.00 1.00 N ATOM 528 OXT ARG A 33 -3.568 10.315 3.360 1.00 1.00 O ATOM 0 H ARG A 33 -5.996 7.458 3.976 1.00 1.00 H new ATOM 0 HA ARG A 33 -5.662 9.507 1.792 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -5.996 11.206 3.604 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -7.444 10.290 3.237 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -5.651 9.615 5.595 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -6.965 10.768 5.708 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -7.717 8.147 4.457 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -7.255 8.046 6.145 1.00 1.00 H new ATOM 0 HE ARG A 33 -9.421 9.946 5.148 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -9.804 7.067 6.330 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -10.310 7.472 7.974 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -9.218 10.815 7.685 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -9.973 9.628 8.753 1.00 1.00 H new