USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 356 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 17 CYS SG : rot -72:sc= 0.575! USER MOD Set 1.2: A 34 CYS SG : rot -157:sc= 0.62! USER MOD Set 2.1: A 12 THR OG1 : rot -150:sc= -0.454 USER MOD Set 2.2: A 14 LYS NZ :NH3+ -162:sc= 0.351 (180deg=0.17!) USER MOD Set 3.1: A 6 CYS SG : rot 61:sc= 0.219! USER MOD Set 3.2: A 33 CYS SG : rot 100:sc= -3.33! USER MOD Single : A 1 PHE N :NH3+ -112:sc= 0.662 (180deg=-1.06) USER MOD Single : A 5 LYS NZ :NH3+ -159:sc= -1.95! (180deg=-2.44!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0807) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= 0.00997 (180deg=-0.0918) USER MOD Single : A 13 CYS SG : rot 53:sc= 0.225 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0106 X(o=-0.011,f=-0.015) USER MOD Single : A 19 LYS NZ :NH3+ -162:sc= -0.0284 (180deg=-0.25) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 27 CYS SG : rot -149:sc= -7.57! USER MOD Single : A 28 GLN : amide:sc= 0.0572 X(o=0.057,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -43:sc= 0.38 USER MOD Single : A 32 LYS NZ :NH3+ -133:sc= 0.0115 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -54:sc= 0.207 USER MOD Single : A 38 GLN : amide:sc= -0.291 K(o=-0.29,f=-2.5) USER MOD Single : A 40 SER OG : rot 180:sc= -0.044 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 10.865 -9.219 -1.810 1.00 0.00 N ATOM 2 CA PHE A 1 10.525 -10.379 -0.948 1.00 0.00 C ATOM 3 C PHE A 1 9.076 -10.298 -0.476 1.00 0.00 C ATOM 4 O PHE A 1 8.179 -10.886 -1.087 1.00 0.00 O ATOM 5 CB PHE A 1 11.472 -10.448 0.257 1.00 0.00 C ATOM 6 CG PHE A 1 12.928 -10.514 -0.116 1.00 0.00 C ATOM 7 CD1 PHE A 1 13.669 -9.353 -0.281 1.00 0.00 C ATOM 8 CD2 PHE A 1 13.558 -11.735 -0.299 1.00 0.00 C ATOM 9 CE1 PHE A 1 15.007 -9.411 -0.621 1.00 0.00 C ATOM 10 CE2 PHE A 1 14.896 -11.798 -0.638 1.00 0.00 C ATOM 11 CZ PHE A 1 15.621 -10.634 -0.801 1.00 0.00 C ATOM 0 H1 PHE A 1 11.021 -9.545 -2.785 1.00 0.00 H new ATOM 0 H2 PHE A 1 10.083 -8.534 -1.795 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.730 -8.764 -1.455 1.00 0.00 H new ATOM 0 HA PHE A 1 10.644 -11.287 -1.539 1.00 0.00 H new ATOM 0 HB2 PHE A 1 11.307 -9.574 0.887 1.00 0.00 H new ATOM 0 HB3 PHE A 1 11.220 -11.324 0.855 1.00 0.00 H new ATOM 0 HD1 PHE A 1 13.195 -8.393 -0.142 1.00 0.00 H new ATOM 0 HD2 PHE A 1 12.996 -12.649 -0.175 1.00 0.00 H new ATOM 0 HE1 PHE A 1 15.572 -8.499 -0.746 1.00 0.00 H new ATOM 0 HE2 PHE A 1 15.374 -12.757 -0.775 1.00 0.00 H new ATOM 0 HZ PHE A 1 16.666 -10.681 -1.069 1.00 0.00 H new ATOM 21 N PHE A 2 8.838 -9.541 0.588 1.00 0.00 N ATOM 22 CA PHE A 2 7.497 -9.395 1.137 1.00 0.00 C ATOM 23 C PHE A 2 6.582 -8.698 0.138 1.00 0.00 C ATOM 24 O PHE A 2 5.364 -8.835 0.192 1.00 0.00 O ATOM 25 CB PHE A 2 7.532 -8.615 2.452 1.00 0.00 C ATOM 26 CG PHE A 2 8.302 -9.302 3.546 1.00 0.00 C ATOM 27 CD1 PHE A 2 9.659 -9.076 3.708 1.00 0.00 C ATOM 28 CD2 PHE A 2 7.665 -10.172 4.417 1.00 0.00 C ATOM 29 CE1 PHE A 2 10.366 -9.701 4.716 1.00 0.00 C ATOM 30 CE2 PHE A 2 8.367 -10.802 5.427 1.00 0.00 C ATOM 31 CZ PHE A 2 9.720 -10.565 5.578 1.00 0.00 C ATOM 0 H PHE A 2 9.557 -9.018 1.088 1.00 0.00 H new ATOM 0 HA PHE A 2 7.103 -10.392 1.336 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.973 -7.635 2.270 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.510 -8.447 2.791 1.00 0.00 H new ATOM 0 HD1 PHE A 2 10.171 -8.402 3.037 1.00 0.00 H new ATOM 0 HD2 PHE A 2 6.607 -10.360 4.305 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.424 -9.514 4.830 1.00 0.00 H new ATOM 0 HE2 PHE A 2 7.859 -11.479 6.098 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.271 -11.054 6.368 1.00 0.00 H new ATOM 41 N ASP A 3 7.176 -7.958 -0.788 1.00 0.00 N ATOM 42 CA ASP A 3 6.401 -7.301 -1.827 1.00 0.00 C ATOM 43 C ASP A 3 6.242 -8.186 -3.053 1.00 0.00 C ATOM 44 O ASP A 3 5.574 -7.816 -4.019 1.00 0.00 O ATOM 45 CB ASP A 3 6.992 -5.953 -2.210 1.00 0.00 C ATOM 46 CG ASP A 3 8.447 -6.036 -2.630 1.00 0.00 C ATOM 47 OD1 ASP A 3 9.281 -6.493 -1.819 1.00 0.00 O ATOM 48 OD2 ASP A 3 8.768 -5.641 -3.768 1.00 0.00 O ATOM 0 H ASP A 3 8.182 -7.799 -0.840 1.00 0.00 H new ATOM 0 HA ASP A 3 5.410 -7.122 -1.411 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.409 -5.527 -3.026 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.903 -5.271 -1.364 1.00 0.00 H new ATOM 53 N GLU A 4 6.832 -9.362 -3.003 1.00 0.00 N ATOM 54 CA GLU A 4 6.497 -10.399 -3.963 1.00 0.00 C ATOM 55 C GLU A 4 5.182 -11.005 -3.507 1.00 0.00 C ATOM 56 O GLU A 4 4.319 -11.374 -4.308 1.00 0.00 O ATOM 57 CB GLU A 4 7.588 -11.468 -4.048 1.00 0.00 C ATOM 58 CG GLU A 4 8.934 -10.930 -4.508 1.00 0.00 C ATOM 59 CD GLU A 4 8.849 -10.199 -5.833 1.00 0.00 C ATOM 60 OE1 GLU A 4 8.736 -10.867 -6.881 1.00 0.00 O ATOM 61 OE2 GLU A 4 8.890 -8.954 -5.830 1.00 0.00 O ATOM 0 H GLU A 4 7.539 -9.625 -2.316 1.00 0.00 H new ATOM 0 HA GLU A 4 6.411 -9.975 -4.963 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.707 -11.932 -3.069 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.265 -12.251 -4.735 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.329 -10.254 -3.749 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.640 -11.756 -4.598 1.00 0.00 H new ATOM 68 N LYS A 5 5.039 -11.062 -2.187 1.00 0.00 N ATOM 69 CA LYS A 5 3.770 -11.392 -1.561 1.00 0.00 C ATOM 70 C LYS A 5 2.757 -10.279 -1.845 1.00 0.00 C ATOM 71 O LYS A 5 1.569 -10.537 -2.007 1.00 0.00 O ATOM 72 CB LYS A 5 3.970 -11.573 -0.053 1.00 0.00 C ATOM 73 CG LYS A 5 2.767 -12.133 0.695 1.00 0.00 C ATOM 74 CD LYS A 5 2.414 -13.536 0.222 1.00 0.00 C ATOM 75 CE LYS A 5 1.635 -14.301 1.283 1.00 0.00 C ATOM 76 NZ LYS A 5 0.369 -13.620 1.662 1.00 0.00 N ATOM 0 H LYS A 5 5.796 -10.882 -1.527 1.00 0.00 H new ATOM 0 HA LYS A 5 3.387 -12.326 -1.972 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.820 -12.236 0.108 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.232 -10.608 0.382 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.980 -12.152 1.764 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.910 -11.474 0.552 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.823 -13.475 -0.692 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.327 -14.079 -0.024 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.409 -15.301 0.913 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.258 -14.422 2.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.060 -13.957 2.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.525 -12.592 1.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.365 -13.834 0.957 1.00 0.00 H new ATOM 90 N CYS A 6 3.247 -9.038 -1.928 1.00 0.00 N ATOM 91 CA CYS A 6 2.410 -7.896 -2.289 1.00 0.00 C ATOM 92 C CYS A 6 1.737 -8.135 -3.640 1.00 0.00 C ATOM 93 O CYS A 6 0.533 -7.911 -3.800 1.00 0.00 O ATOM 94 CB CYS A 6 3.262 -6.616 -2.336 1.00 0.00 C ATOM 95 SG CYS A 6 2.421 -5.165 -3.010 1.00 0.00 S ATOM 0 H CYS A 6 4.223 -8.801 -1.749 1.00 0.00 H new ATOM 0 HA CYS A 6 1.633 -7.776 -1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.600 -6.385 -1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.152 -6.812 -2.933 1.00 0.00 H new ATOM 0 HG CYS A 6 1.388 -4.881 -2.274 1.00 0.00 H new ATOM 101 N ASN A 7 2.522 -8.610 -4.601 1.00 0.00 N ATOM 102 CA ASN A 7 2.010 -8.939 -5.929 1.00 0.00 C ATOM 103 C ASN A 7 0.925 -9.998 -5.825 1.00 0.00 C ATOM 104 O ASN A 7 -0.103 -9.926 -6.497 1.00 0.00 O ATOM 105 CB ASN A 7 3.146 -9.457 -6.813 1.00 0.00 C ATOM 106 CG ASN A 7 2.737 -9.618 -8.267 1.00 0.00 C ATOM 107 OD1 ASN A 7 2.828 -8.680 -9.060 1.00 0.00 O ATOM 108 ND2 ASN A 7 2.307 -10.812 -8.634 1.00 0.00 N ATOM 0 H ASN A 7 3.522 -8.777 -4.485 1.00 0.00 H new ATOM 0 HA ASN A 7 1.588 -8.038 -6.374 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.989 -8.769 -6.752 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.489 -10.418 -6.429 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.037 -10.981 -9.603 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.245 -11.565 -7.948 1.00 0.00 H new ATOM 115 N LYS A 8 1.170 -10.972 -4.961 1.00 0.00 N ATOM 116 CA LYS A 8 0.241 -12.075 -4.740 1.00 0.00 C ATOM 117 C LYS A 8 -1.111 -11.571 -4.225 1.00 0.00 C ATOM 118 O LYS A 8 -2.159 -12.084 -4.611 1.00 0.00 O ATOM 119 CB LYS A 8 0.838 -13.074 -3.743 1.00 0.00 C ATOM 120 CG LYS A 8 0.202 -14.453 -3.796 1.00 0.00 C ATOM 121 CD LYS A 8 0.591 -15.190 -5.068 1.00 0.00 C ATOM 122 CE LYS A 8 -0.012 -16.584 -5.122 1.00 0.00 C ATOM 123 NZ LYS A 8 -1.494 -16.545 -5.215 1.00 0.00 N ATOM 0 H LYS A 8 2.016 -11.022 -4.393 1.00 0.00 H new ATOM 0 HA LYS A 8 0.076 -12.571 -5.697 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.906 -13.170 -3.936 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.731 -12.674 -2.735 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.513 -15.033 -2.927 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.883 -14.358 -3.745 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.260 -14.618 -5.935 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.677 -15.262 -5.129 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.391 -17.121 -5.981 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.281 -17.141 -4.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.855 -17.502 -5.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.889 -16.195 -4.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.777 -15.910 -5.989 1.00 0.00 H new ATOM 137 N LEU A 9 -1.083 -10.563 -3.356 1.00 0.00 N ATOM 138 CA LEU A 9 -2.313 -10.002 -2.789 1.00 0.00 C ATOM 139 C LEU A 9 -2.900 -8.916 -3.684 1.00 0.00 C ATOM 140 O LEU A 9 -3.985 -8.397 -3.407 1.00 0.00 O ATOM 141 CB LEU A 9 -2.072 -9.418 -1.389 1.00 0.00 C ATOM 142 CG LEU A 9 -2.036 -10.420 -0.230 1.00 0.00 C ATOM 143 CD1 LEU A 9 -3.307 -11.253 -0.193 1.00 0.00 C ATOM 144 CD2 LEU A 9 -0.814 -11.312 -0.324 1.00 0.00 C ATOM 0 H LEU A 9 -0.226 -10.117 -3.028 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.023 -10.826 -2.717 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.126 -8.877 -1.403 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.854 -8.687 -1.184 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.973 -9.855 0.700 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.257 -11.956 0.638 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.168 -10.597 -0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.409 -11.803 -1.128 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.811 -12.014 0.510 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.838 -11.864 -1.264 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.087 -10.700 -0.286 1.00 0.00 H new ATOM 156 N LYS A 10 -2.164 -8.570 -4.741 1.00 0.00 N ATOM 157 CA LYS A 10 -2.571 -7.527 -5.684 1.00 0.00 C ATOM 158 C LYS A 10 -2.535 -6.163 -5.012 1.00 0.00 C ATOM 159 O LYS A 10 -3.308 -5.263 -5.350 1.00 0.00 O ATOM 160 CB LYS A 10 -3.964 -7.791 -6.268 1.00 0.00 C ATOM 161 CG LYS A 10 -4.052 -9.056 -7.102 1.00 0.00 C ATOM 162 CD LYS A 10 -5.309 -9.065 -7.958 1.00 0.00 C ATOM 163 CE LYS A 10 -6.575 -9.036 -7.114 1.00 0.00 C ATOM 164 NZ LYS A 10 -6.716 -10.256 -6.278 1.00 0.00 N ATOM 0 H LYS A 10 -1.269 -9.005 -4.968 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.860 -7.541 -6.510 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.683 -7.855 -5.451 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.256 -6.940 -6.884 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.173 -9.135 -7.742 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.049 -9.927 -6.447 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.299 -8.203 -8.626 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.313 -9.955 -8.587 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.562 -8.156 -6.471 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.443 -8.941 -7.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.658 -10.268 -5.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.602 -11.100 -6.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.987 -10.255 -5.536 1.00 0.00 H new ATOM 178 N GLY A 11 -1.634 -6.018 -4.057 1.00 0.00 N ATOM 179 CA GLY A 11 -1.477 -4.755 -3.374 1.00 0.00 C ATOM 180 C GLY A 11 -0.467 -3.876 -4.074 1.00 0.00 C ATOM 181 O GLY A 11 0.198 -4.318 -5.014 1.00 0.00 O ATOM 0 H GLY A 11 -1.005 -6.757 -3.741 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.438 -4.243 -3.327 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.159 -4.932 -2.346 1.00 0.00 H new ATOM 185 N THR A 12 -0.351 -2.638 -3.636 1.00 0.00 N ATOM 186 CA THR A 12 0.597 -1.713 -4.220 1.00 0.00 C ATOM 187 C THR A 12 1.420 -1.011 -3.149 1.00 0.00 C ATOM 188 O THR A 12 0.876 -0.501 -2.168 1.00 0.00 O ATOM 189 CB THR A 12 -0.123 -0.667 -5.083 1.00 0.00 C ATOM 190 OG1 THR A 12 -1.413 -0.383 -4.525 1.00 0.00 O ATOM 191 CG2 THR A 12 -0.273 -1.152 -6.515 1.00 0.00 C ATOM 0 H THR A 12 -0.905 -2.249 -2.873 1.00 0.00 H new ATOM 0 HA THR A 12 1.271 -2.294 -4.849 1.00 0.00 H new ATOM 0 HB THR A 12 0.477 0.243 -5.093 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.032 -0.132 -5.242 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.786 -0.392 -7.105 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.713 -1.338 -6.941 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.853 -2.075 -6.528 1.00 0.00 H new ATOM 199 N CYS A 13 2.732 -1.005 -3.328 1.00 0.00 N ATOM 200 CA CYS A 13 3.617 -0.305 -2.413 1.00 0.00 C ATOM 201 C CYS A 13 3.759 1.154 -2.808 1.00 0.00 C ATOM 202 O CYS A 13 4.491 1.488 -3.740 1.00 0.00 O ATOM 203 CB CYS A 13 4.996 -0.967 -2.370 1.00 0.00 C ATOM 204 SG CYS A 13 5.503 -1.736 -3.924 1.00 0.00 S ATOM 0 H CYS A 13 3.206 -1.477 -4.098 1.00 0.00 H new ATOM 0 HA CYS A 13 3.173 -0.359 -1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.737 -0.218 -2.091 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.998 -1.725 -1.586 1.00 0.00 H new ATOM 0 HG CYS A 13 5.407 -0.870 -4.889 1.00 0.00 H new ATOM 210 N LYS A 14 3.041 2.016 -2.112 1.00 0.00 N ATOM 211 CA LYS A 14 3.217 3.444 -2.283 1.00 0.00 C ATOM 212 C LYS A 14 3.578 4.077 -0.954 1.00 0.00 C ATOM 213 O LYS A 14 3.603 3.400 0.077 1.00 0.00 O ATOM 214 CB LYS A 14 1.972 4.135 -2.860 1.00 0.00 C ATOM 215 CG LYS A 14 0.763 3.240 -3.091 1.00 0.00 C ATOM 216 CD LYS A 14 -0.339 4.021 -3.793 1.00 0.00 C ATOM 217 CE LYS A 14 -1.728 3.516 -3.435 1.00 0.00 C ATOM 218 NZ LYS A 14 -2.023 2.177 -4.007 1.00 0.00 N ATOM 0 H LYS A 14 2.334 1.753 -1.426 1.00 0.00 H new ATOM 0 HA LYS A 14 4.024 3.581 -3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.681 4.939 -2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.244 4.598 -3.809 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.049 2.378 -3.693 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.397 2.856 -2.139 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.259 5.075 -3.527 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.198 3.953 -4.872 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.824 3.471 -2.350 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.471 4.229 -3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.050 2.015 -3.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.673 2.133 -4.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.553 1.445 -3.437 1.00 0.00 H new ATOM 232 N ASN A 15 3.868 5.362 -0.979 1.00 0.00 N ATOM 233 CA ASN A 15 4.145 6.092 0.241 1.00 0.00 C ATOM 234 C ASN A 15 2.840 6.369 0.963 1.00 0.00 C ATOM 235 O ASN A 15 2.770 6.388 2.193 1.00 0.00 O ATOM 236 CB ASN A 15 4.838 7.403 -0.076 1.00 0.00 C ATOM 237 CG ASN A 15 5.991 7.687 0.863 1.00 0.00 C ATOM 238 OD1 ASN A 15 5.820 8.319 1.904 1.00 0.00 O ATOM 239 ND2 ASN A 15 7.175 7.224 0.503 1.00 0.00 N ATOM 0 H ASN A 15 3.918 5.922 -1.830 1.00 0.00 H new ATOM 0 HA ASN A 15 4.800 5.494 0.875 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.206 7.378 -1.102 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.115 8.217 -0.016 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.988 7.387 1.097 1.00 0.00 H new ATOM 0 HD22 ASN A 15 7.276 6.704 -0.369 1.00 0.00 H new ATOM 246 N ASN A 16 1.806 6.587 0.170 1.00 0.00 N ATOM 247 CA ASN A 16 0.471 6.858 0.690 1.00 0.00 C ATOM 248 C ASN A 16 -0.509 5.788 0.225 1.00 0.00 C ATOM 249 O ASN A 16 -0.359 5.232 -0.859 1.00 0.00 O ATOM 250 CB ASN A 16 -0.007 8.237 0.223 1.00 0.00 C ATOM 251 CG ASN A 16 -0.127 8.336 -1.287 1.00 0.00 C ATOM 252 OD1 ASN A 16 -1.193 8.104 -1.858 1.00 0.00 O ATOM 253 ND2 ASN A 16 0.970 8.670 -1.944 1.00 0.00 N ATOM 0 H ASN A 16 1.864 6.582 -0.848 1.00 0.00 H new ATOM 0 HA ASN A 16 0.516 6.845 1.779 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.975 8.454 0.675 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.688 8.997 0.579 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.953 8.743 -2.961 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.834 8.854 -1.434 1.00 0.00 H new ATOM 260 N CYS A 17 -1.502 5.499 1.053 1.00 0.00 N ATOM 261 CA CYS A 17 -2.534 4.534 0.695 1.00 0.00 C ATOM 262 C CYS A 17 -3.611 5.219 -0.136 1.00 0.00 C ATOM 263 O CYS A 17 -3.959 6.374 0.117 1.00 0.00 O ATOM 264 CB CYS A 17 -3.155 3.925 1.954 1.00 0.00 C ATOM 265 SG CYS A 17 -1.944 3.339 3.163 1.00 0.00 S ATOM 0 H CYS A 17 -1.616 5.918 1.976 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.080 3.734 0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.795 4.670 2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.796 3.092 1.664 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.372 2.260 2.717 1.00 0.00 H new ATOM 271 N GLY A 18 -4.129 4.510 -1.123 1.00 0.00 N ATOM 272 CA GLY A 18 -5.111 5.083 -2.019 1.00 0.00 C ATOM 273 C GLY A 18 -6.534 4.870 -1.543 1.00 0.00 C ATOM 274 O GLY A 18 -6.772 4.615 -0.360 1.00 0.00 O ATOM 0 H GLY A 18 -3.886 3.540 -1.322 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.923 6.152 -2.121 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.994 4.642 -3.009 1.00 0.00 H new ATOM 278 N LYS A 19 -7.476 4.980 -2.473 1.00 0.00 N ATOM 279 CA LYS A 19 -8.897 4.849 -2.165 1.00 0.00 C ATOM 280 C LYS A 19 -9.211 3.486 -1.541 1.00 0.00 C ATOM 281 O LYS A 19 -8.841 2.441 -2.080 1.00 0.00 O ATOM 282 CB LYS A 19 -9.751 5.067 -3.434 1.00 0.00 C ATOM 283 CG LYS A 19 -9.789 3.884 -4.406 1.00 0.00 C ATOM 284 CD LYS A 19 -8.439 3.615 -5.061 1.00 0.00 C ATOM 285 CE LYS A 19 -8.179 4.544 -6.238 1.00 0.00 C ATOM 286 NZ LYS A 19 -9.070 4.236 -7.387 1.00 0.00 N ATOM 0 H LYS A 19 -7.279 5.162 -3.457 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.149 5.619 -1.435 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.772 5.300 -3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.369 5.940 -3.964 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.113 2.991 -3.872 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.531 4.079 -5.180 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.647 3.737 -4.322 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.401 2.580 -5.401 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.330 5.578 -5.927 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.138 4.454 -6.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.679 4.659 -8.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.139 3.205 -7.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.016 4.628 -7.207 1.00 0.00 H new ATOM 300 N ASN A 20 -9.863 3.519 -0.379 1.00 0.00 N ATOM 301 CA ASN A 20 -10.345 2.307 0.294 1.00 0.00 C ATOM 302 C ASN A 20 -9.212 1.326 0.574 1.00 0.00 C ATOM 303 O ASN A 20 -9.430 0.116 0.647 1.00 0.00 O ATOM 304 CB ASN A 20 -11.419 1.611 -0.551 1.00 0.00 C ATOM 305 CG ASN A 20 -12.661 2.458 -0.748 1.00 0.00 C ATOM 306 OD1 ASN A 20 -13.008 3.289 0.091 1.00 0.00 O ATOM 307 ND2 ASN A 20 -13.346 2.248 -1.859 1.00 0.00 N ATOM 0 H ASN A 20 -10.073 4.382 0.123 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.773 2.620 1.246 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.000 1.359 -1.525 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.698 0.673 -0.072 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -14.194 2.784 -2.044 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.027 1.550 -2.531 1.00 0.00 H new ATOM 314 N GLU A 21 -8.006 1.841 0.734 1.00 0.00 N ATOM 315 CA GLU A 21 -6.847 0.987 0.922 1.00 0.00 C ATOM 316 C GLU A 21 -6.439 0.895 2.380 1.00 0.00 C ATOM 317 O GLU A 21 -6.464 1.886 3.116 1.00 0.00 O ATOM 318 CB GLU A 21 -5.677 1.488 0.077 1.00 0.00 C ATOM 319 CG GLU A 21 -5.816 1.148 -1.397 1.00 0.00 C ATOM 320 CD GLU A 21 -4.617 1.563 -2.217 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.602 1.977 -1.631 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.683 1.480 -3.459 1.00 0.00 O ATOM 0 H GLU A 21 -7.804 2.841 0.738 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.124 -0.015 0.596 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.594 2.569 0.188 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.751 1.056 0.457 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.967 0.074 -1.503 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.706 1.636 -1.794 1.00 0.00 H new ATOM 329 N GLU A 22 -6.073 -0.311 2.788 1.00 0.00 N ATOM 330 CA GLU A 22 -5.560 -0.550 4.128 1.00 0.00 C ATOM 331 C GLU A 22 -4.096 -0.971 4.044 1.00 0.00 C ATOM 332 O GLU A 22 -3.611 -1.331 2.966 1.00 0.00 O ATOM 333 CB GLU A 22 -6.381 -1.634 4.841 1.00 0.00 C ATOM 334 CG GLU A 22 -6.177 -3.032 4.277 1.00 0.00 C ATOM 335 CD GLU A 22 -6.874 -4.100 5.096 1.00 0.00 C ATOM 336 OE1 GLU A 22 -6.492 -4.304 6.268 1.00 0.00 O ATOM 337 OE2 GLU A 22 -7.789 -4.759 4.567 1.00 0.00 O ATOM 0 H GLU A 22 -6.123 -1.146 2.204 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.641 0.371 4.705 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.119 -1.638 5.899 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.438 -1.377 4.776 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.549 -3.064 3.253 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.110 -3.250 4.235 1.00 0.00 H new ATOM 344 N LEU A 23 -3.400 -0.921 5.169 1.00 0.00 N ATOM 345 CA LEU A 23 -1.996 -1.305 5.216 1.00 0.00 C ATOM 346 C LEU A 23 -1.879 -2.804 5.425 1.00 0.00 C ATOM 347 O LEU A 23 -2.307 -3.333 6.453 1.00 0.00 O ATOM 348 CB LEU A 23 -1.278 -0.563 6.339 1.00 0.00 C ATOM 349 CG LEU A 23 0.119 -0.051 5.989 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.082 0.671 4.660 1.00 0.00 C ATOM 351 CD2 LEU A 23 0.636 0.870 7.081 1.00 0.00 C ATOM 0 H LEU A 23 -3.784 -0.618 6.064 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.527 -1.038 4.269 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.892 0.284 6.645 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.199 -1.227 7.200 1.00 0.00 H new ATOM 0 HG LEU A 23 0.798 -0.900 5.910 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.080 1.034 4.415 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.256 -0.015 3.883 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.605 1.515 4.723 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.632 1.226 6.816 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.037 1.721 7.188 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.684 0.325 8.024 1.00 0.00 H new ATOM 363 N ILE A 24 -1.305 -3.486 4.451 1.00 0.00 N ATOM 364 CA ILE A 24 -1.297 -4.933 4.452 1.00 0.00 C ATOM 365 C ILE A 24 0.101 -5.471 4.752 1.00 0.00 C ATOM 366 O ILE A 24 0.245 -6.567 5.284 1.00 0.00 O ATOM 367 CB ILE A 24 -1.809 -5.474 3.093 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.659 -5.783 2.141 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.717 -4.447 2.452 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.663 -7.208 1.645 1.00 0.00 C ATOM 0 H ILE A 24 -0.839 -3.059 3.650 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.967 -5.278 5.240 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.352 -6.399 3.285 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.712 -5.108 1.287 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.286 -5.584 2.647 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.078 -4.826 1.496 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.565 -4.251 3.108 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.163 -3.522 2.290 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.181 -7.361 0.972 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.580 -7.888 2.492 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.593 -7.405 1.112 1.00 0.00 H new ATOM 382 N ALA A 25 1.125 -4.692 4.425 1.00 0.00 N ATOM 383 CA ALA A 25 2.502 -5.136 4.610 1.00 0.00 C ATOM 384 C ALA A 25 3.480 -3.996 4.408 1.00 0.00 C ATOM 385 O ALA A 25 3.120 -2.924 3.922 1.00 0.00 O ATOM 386 CB ALA A 25 2.828 -6.272 3.647 1.00 0.00 C ATOM 0 H ALA A 25 1.030 -3.755 4.033 1.00 0.00 H new ATOM 0 HA ALA A 25 2.600 -5.494 5.635 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.859 -6.592 3.798 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.157 -7.111 3.833 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.701 -5.927 2.621 1.00 0.00 H new ATOM 392 N LEU A 26 4.713 -4.242 4.803 1.00 0.00 N ATOM 393 CA LEU A 26 5.790 -3.291 4.624 1.00 0.00 C ATOM 394 C LEU A 26 6.742 -3.797 3.548 1.00 0.00 C ATOM 395 O LEU A 26 7.255 -4.916 3.636 1.00 0.00 O ATOM 396 CB LEU A 26 6.539 -3.081 5.945 1.00 0.00 C ATOM 397 CG LEU A 26 5.881 -2.132 6.960 1.00 0.00 C ATOM 398 CD1 LEU A 26 5.622 -0.769 6.338 1.00 0.00 C ATOM 399 CD2 LEU A 26 4.592 -2.723 7.515 1.00 0.00 C ATOM 0 H LEU A 26 4.996 -5.110 5.258 1.00 0.00 H new ATOM 0 HA LEU A 26 5.374 -2.333 4.311 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.671 -4.053 6.421 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.534 -2.700 5.717 1.00 0.00 H new ATOM 0 HG LEU A 26 6.575 -2.004 7.791 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.156 -0.115 7.075 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.566 -0.333 6.011 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.958 -0.880 5.481 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.151 -2.028 8.230 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.891 -2.898 6.699 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.810 -3.667 8.014 1.00 0.00 H new ATOM 411 N CYS A 27 6.961 -2.983 2.530 1.00 0.00 N ATOM 412 CA CYS A 27 7.796 -3.368 1.405 1.00 0.00 C ATOM 413 C CYS A 27 9.197 -2.783 1.553 1.00 0.00 C ATOM 414 O CYS A 27 9.487 -2.094 2.534 1.00 0.00 O ATOM 415 CB CYS A 27 7.157 -2.900 0.096 1.00 0.00 C ATOM 416 SG CYS A 27 5.501 -3.566 -0.193 1.00 0.00 S ATOM 0 H CYS A 27 6.569 -2.044 2.459 1.00 0.00 H new ATOM 0 HA CYS A 27 7.880 -4.455 1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.104 -1.811 0.098 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.803 -3.186 -0.734 1.00 0.00 H new ATOM 0 HG CYS A 27 5.302 -3.695 -1.471 1.00 0.00 H new ATOM 422 N GLN A 28 10.067 -3.055 0.588 1.00 0.00 N ATOM 423 CA GLN A 28 11.429 -2.543 0.637 1.00 0.00 C ATOM 424 C GLN A 28 11.433 -1.032 0.462 1.00 0.00 C ATOM 425 O GLN A 28 10.418 -0.436 0.096 1.00 0.00 O ATOM 426 CB GLN A 28 12.301 -3.202 -0.427 1.00 0.00 C ATOM 427 CG GLN A 28 12.378 -4.713 -0.292 1.00 0.00 C ATOM 428 CD GLN A 28 13.079 -5.377 -1.459 1.00 0.00 C ATOM 429 OE1 GLN A 28 14.299 -5.536 -1.460 1.00 0.00 O ATOM 430 NE2 GLN A 28 12.306 -5.790 -2.451 1.00 0.00 N ATOM 0 H GLN A 28 9.855 -3.623 -0.232 1.00 0.00 H new ATOM 0 HA GLN A 28 11.846 -2.785 1.614 1.00 0.00 H new ATOM 0 HB2 GLN A 28 11.909 -2.952 -1.413 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.307 -2.788 -0.369 1.00 0.00 H new ATOM 0 HG2 GLN A 28 12.903 -4.963 0.630 1.00 0.00 H new ATOM 0 HG3 GLN A 28 11.369 -5.116 -0.204 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.298 -5.638 -2.410 1.00 0.00 H new ATOM 0 HE22 GLN A 28 12.718 -6.261 -3.257 1.00 0.00 H new ATOM 439 N LYS A 29 12.583 -0.425 0.732 1.00 0.00 N ATOM 440 CA LYS A 29 12.732 1.035 0.748 1.00 0.00 C ATOM 441 C LYS A 29 11.796 1.668 1.782 1.00 0.00 C ATOM 442 O LYS A 29 11.569 2.881 1.767 1.00 0.00 O ATOM 443 CB LYS A 29 12.455 1.648 -0.627 1.00 0.00 C ATOM 444 CG LYS A 29 13.346 1.135 -1.753 1.00 0.00 C ATOM 445 CD LYS A 29 12.704 -0.015 -2.519 1.00 0.00 C ATOM 446 CE LYS A 29 11.407 0.416 -3.181 1.00 0.00 C ATOM 447 NZ LYS A 29 10.781 -0.682 -3.961 1.00 0.00 N ATOM 0 H LYS A 29 13.444 -0.928 0.947 1.00 0.00 H new ATOM 0 HA LYS A 29 13.767 1.245 1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.415 1.456 -0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.571 2.729 -0.556 1.00 0.00 H new ATOM 0 HG2 LYS A 29 13.563 1.951 -2.442 1.00 0.00 H new ATOM 0 HG3 LYS A 29 14.299 0.806 -1.338 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.397 -0.381 -3.277 1.00 0.00 H new ATOM 0 HD3 LYS A 29 12.509 -0.844 -1.838 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.709 0.760 -2.418 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.602 1.262 -3.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.899 -0.341 -4.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.435 -0.995 -4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.570 -1.480 -3.329 1.00 0.00 H new ATOM 461 N SER A 30 11.264 0.825 2.664 1.00 0.00 N ATOM 462 CA SER A 30 10.324 1.230 3.709 1.00 0.00 C ATOM 463 C SER A 30 8.980 1.651 3.108 1.00 0.00 C ATOM 464 O SER A 30 8.280 2.504 3.656 1.00 0.00 O ATOM 465 CB SER A 30 10.915 2.360 4.566 1.00 0.00 C ATOM 466 OG SER A 30 10.136 2.589 5.732 1.00 0.00 O ATOM 0 H SER A 30 11.476 -0.173 2.674 1.00 0.00 H new ATOM 0 HA SER A 30 10.148 0.369 4.354 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.935 2.105 4.853 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.968 3.275 3.977 1.00 0.00 H new ATOM 0 HG SER A 30 9.184 2.573 5.498 1.00 0.00 H new ATOM 472 N LEU A 31 8.628 1.051 1.975 1.00 0.00 N ATOM 473 CA LEU A 31 7.343 1.306 1.339 1.00 0.00 C ATOM 474 C LEU A 31 6.208 0.608 2.077 1.00 0.00 C ATOM 475 O LEU A 31 6.428 -0.344 2.825 1.00 0.00 O ATOM 476 CB LEU A 31 7.382 0.832 -0.112 1.00 0.00 C ATOM 477 CG LEU A 31 7.887 1.853 -1.134 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.753 2.765 -1.563 1.00 0.00 C ATOM 479 CD2 LEU A 31 9.031 2.685 -0.576 1.00 0.00 C ATOM 0 H LEU A 31 9.218 0.383 1.478 1.00 0.00 H new ATOM 0 HA LEU A 31 7.158 2.380 1.372 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.015 -0.053 -0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.377 0.524 -0.401 1.00 0.00 H new ATOM 0 HG LEU A 31 8.260 1.301 -1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.123 3.488 -2.290 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.959 2.170 -2.014 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.362 3.293 -0.693 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.363 3.399 -1.330 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.691 3.223 0.309 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.859 2.030 -0.306 1.00 0.00 H new ATOM 491 N LYS A 32 4.997 1.085 1.854 1.00 0.00 N ATOM 492 CA LYS A 32 3.821 0.517 2.490 1.00 0.00 C ATOM 493 C LYS A 32 2.921 -0.167 1.468 1.00 0.00 C ATOM 494 O LYS A 32 2.453 0.461 0.515 1.00 0.00 O ATOM 495 CB LYS A 32 3.052 1.613 3.225 1.00 0.00 C ATOM 496 CG LYS A 32 3.464 1.774 4.681 1.00 0.00 C ATOM 497 CD LYS A 32 2.905 3.052 5.292 1.00 0.00 C ATOM 498 CE LYS A 32 3.512 4.295 4.663 1.00 0.00 C ATOM 499 NZ LYS A 32 2.978 5.539 5.276 1.00 0.00 N ATOM 0 H LYS A 32 4.801 1.870 1.233 1.00 0.00 H new ATOM 0 HA LYS A 32 4.146 -0.237 3.207 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.202 2.560 2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.986 1.390 3.180 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.115 0.915 5.254 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.552 1.784 4.751 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.823 3.072 5.164 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.099 3.056 6.365 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.596 4.269 4.778 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.305 4.299 3.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.709 6.208 4.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.143 5.311 5.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.708 5.970 5.878 1.00 0.00 H new ATOM 513 N CYS A 33 2.686 -1.457 1.668 1.00 0.00 N ATOM 514 CA CYS A 33 1.832 -2.214 0.775 1.00 0.00 C ATOM 515 C CYS A 33 0.377 -1.973 1.131 1.00 0.00 C ATOM 516 O CYS A 33 -0.072 -2.317 2.228 1.00 0.00 O ATOM 517 CB CYS A 33 2.146 -3.706 0.854 1.00 0.00 C ATOM 518 SG CYS A 33 1.225 -4.708 -0.331 1.00 0.00 S ATOM 0 H CYS A 33 3.076 -1.997 2.441 1.00 0.00 H new ATOM 0 HA CYS A 33 2.017 -1.879 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.213 -3.852 0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.929 -4.061 1.862 1.00 0.00 H new ATOM 0 HG CYS A 33 1.981 -4.974 -1.355 1.00 0.00 H new ATOM 524 N CYS A 34 -0.345 -1.366 0.214 1.00 0.00 N ATOM 525 CA CYS A 34 -1.734 -1.035 0.439 1.00 0.00 C ATOM 526 C CYS A 34 -2.618 -1.778 -0.558 1.00 0.00 C ATOM 527 O CYS A 34 -2.264 -1.909 -1.731 1.00 0.00 O ATOM 528 CB CYS A 34 -1.918 0.473 0.305 1.00 0.00 C ATOM 529 SG CYS A 34 -0.648 1.442 1.157 1.00 0.00 S ATOM 0 H CYS A 34 0.011 -1.090 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.026 -1.341 1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.915 0.738 -0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.896 0.747 0.700 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.108 2.631 1.412 1.00 0.00 H new ATOM 535 N ARG A 35 -3.750 -2.286 -0.088 1.00 0.00 N ATOM 536 CA ARG A 35 -4.661 -3.024 -0.956 1.00 0.00 C ATOM 537 C ARG A 35 -6.004 -2.307 -1.058 1.00 0.00 C ATOM 538 O ARG A 35 -6.562 -1.865 -0.047 1.00 0.00 O ATOM 539 CB ARG A 35 -4.842 -4.468 -0.457 1.00 0.00 C ATOM 540 CG ARG A 35 -5.603 -4.594 0.856 1.00 0.00 C ATOM 541 CD ARG A 35 -5.476 -5.993 1.450 1.00 0.00 C ATOM 542 NE ARG A 35 -6.492 -6.246 2.468 1.00 0.00 N ATOM 543 CZ ARG A 35 -7.263 -7.329 2.503 1.00 0.00 C ATOM 544 NH1 ARG A 35 -7.143 -8.278 1.583 1.00 0.00 N ATOM 545 NH2 ARG A 35 -8.159 -7.463 3.471 1.00 0.00 N ATOM 0 H ARG A 35 -4.058 -2.202 0.881 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.224 -3.068 -1.954 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.367 -5.040 -1.222 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.859 -4.923 -0.337 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.224 -3.861 1.568 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.655 -4.363 0.690 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.565 -6.734 0.656 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.485 -6.113 1.888 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.619 -5.547 3.200 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.453 -8.182 0.838 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.740 -9.104 1.621 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.253 -6.738 4.182 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.754 -8.291 3.504 1.00 0.00 H new ATOM 559 N THR A 36 -6.500 -2.186 -2.284 1.00 0.00 N ATOM 560 CA THR A 36 -7.736 -1.467 -2.559 1.00 0.00 C ATOM 561 C THR A 36 -8.950 -2.343 -2.272 1.00 0.00 C ATOM 562 O THR A 36 -9.359 -3.157 -3.104 1.00 0.00 O ATOM 563 CB THR A 36 -7.785 -0.999 -4.026 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.547 -0.369 -4.387 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.931 -0.024 -4.245 1.00 0.00 C ATOM 0 H THR A 36 -6.057 -2.583 -3.113 1.00 0.00 H new ATOM 0 HA THR A 36 -7.759 -0.596 -1.904 1.00 0.00 H new ATOM 0 HB THR A 36 -7.944 -1.875 -4.654 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.350 0.352 -3.754 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.945 0.292 -5.288 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.875 -0.511 -4.001 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.795 0.847 -3.604 1.00 0.00 H new ATOM 573 N ILE A 37 -9.510 -2.181 -1.088 1.00 0.00 N ATOM 574 CA ILE A 37 -10.653 -2.962 -0.658 1.00 0.00 C ATOM 575 C ILE A 37 -11.929 -2.555 -1.384 1.00 0.00 C ATOM 576 O ILE A 37 -12.334 -1.391 -1.357 1.00 0.00 O ATOM 577 CB ILE A 37 -10.829 -2.803 0.851 1.00 0.00 C ATOM 578 CG1 ILE A 37 -9.582 -3.356 1.534 1.00 0.00 C ATOM 579 CG2 ILE A 37 -12.094 -3.505 1.338 1.00 0.00 C ATOM 580 CD1 ILE A 37 -9.626 -4.848 1.782 1.00 0.00 C ATOM 0 H ILE A 37 -9.185 -1.504 -0.398 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.464 -4.007 -0.904 1.00 0.00 H new ATOM 0 HB ILE A 37 -10.947 -1.749 1.103 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -8.712 -3.126 0.920 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.445 -2.844 2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.191 -3.374 2.416 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.963 -3.075 0.840 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.032 -4.568 1.106 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.704 -5.163 2.270 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -10.475 -5.085 2.423 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -9.731 -5.372 0.832 1.00 0.00 H new ATOM 592 N GLN A 38 -12.550 -3.522 -2.038 1.00 0.00 N ATOM 593 CA GLN A 38 -13.811 -3.298 -2.723 1.00 0.00 C ATOM 594 C GLN A 38 -14.969 -3.710 -1.818 1.00 0.00 C ATOM 595 O GLN A 38 -14.830 -4.632 -1.012 1.00 0.00 O ATOM 596 CB GLN A 38 -13.858 -4.095 -4.030 1.00 0.00 C ATOM 597 CG GLN A 38 -12.765 -3.718 -5.018 1.00 0.00 C ATOM 598 CD GLN A 38 -12.942 -4.394 -6.364 1.00 0.00 C ATOM 599 OE1 GLN A 38 -14.065 -4.668 -6.788 1.00 0.00 O ATOM 600 NE2 GLN A 38 -11.842 -4.663 -7.048 1.00 0.00 N ATOM 0 H GLN A 38 -12.198 -4.477 -2.109 1.00 0.00 H new ATOM 0 HA GLN A 38 -13.900 -2.238 -2.960 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -13.776 -5.157 -3.800 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -14.829 -3.945 -4.502 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -12.761 -2.637 -5.156 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -11.795 -3.990 -4.603 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.929 -4.420 -6.662 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -11.906 -5.113 -7.961 1.00 0.00 H new ATOM 609 N PRO A 39 -16.115 -3.015 -1.919 1.00 0.00 N ATOM 610 CA PRO A 39 -17.307 -3.332 -1.127 1.00 0.00 C ATOM 611 C PRO A 39 -17.828 -4.732 -1.419 1.00 0.00 C ATOM 612 O PRO A 39 -17.798 -5.177 -2.569 1.00 0.00 O ATOM 613 CB PRO A 39 -18.337 -2.289 -1.571 1.00 0.00 C ATOM 614 CG PRO A 39 -17.543 -1.199 -2.200 1.00 0.00 C ATOM 615 CD PRO A 39 -16.339 -1.861 -2.806 1.00 0.00 C ATOM 0 HA PRO A 39 -17.096 -3.308 -0.058 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -19.049 -2.715 -2.277 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -18.912 -1.918 -0.723 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -18.127 -0.680 -2.960 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -17.248 -0.454 -1.461 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -16.524 -2.172 -3.834 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -15.478 -1.193 -2.825 1.00 0.00 H new ATOM 623 N SER A 40 -18.297 -5.415 -0.373 1.00 0.00 N ATOM 624 CA SER A 40 -18.783 -6.790 -0.476 1.00 0.00 C ATOM 625 C SER A 40 -17.618 -7.748 -0.723 1.00 0.00 C ATOM 626 O SER A 40 -16.508 -7.328 -1.067 1.00 0.00 O ATOM 627 CB SER A 40 -19.840 -6.919 -1.586 1.00 0.00 C ATOM 628 OG SER A 40 -20.425 -8.211 -1.601 1.00 0.00 O ATOM 0 H SER A 40 -18.350 -5.029 0.570 1.00 0.00 H new ATOM 0 HA SER A 40 -19.257 -7.057 0.469 1.00 0.00 H new ATOM 0 HB2 SER A 40 -20.617 -6.169 -1.439 1.00 0.00 H new ATOM 0 HB3 SER A 40 -19.380 -6.716 -2.553 1.00 0.00 H new ATOM 0 HG SER A 40 -21.093 -8.259 -2.316 1.00 0.00 H new ATOM 634 N GLY A 41 -17.865 -9.033 -0.537 1.00 0.00 N ATOM 635 CA GLY A 41 -16.806 -10.003 -0.684 1.00 0.00 C ATOM 636 C GLY A 41 -16.690 -10.513 -2.101 1.00 0.00 C ATOM 637 O GLY A 41 -17.611 -11.155 -2.609 1.00 0.00 O ATOM 0 H GLY A 41 -18.775 -9.420 -0.288 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -15.860 -9.553 -0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -16.988 -10.842 -0.012 1.00 0.00 H new ATOM 641 N SER A 42 -15.543 -10.237 -2.711 1.00 0.00 N ATOM 642 CA SER A 42 -15.216 -10.674 -4.065 1.00 0.00 C ATOM 643 C SER A 42 -13.979 -9.929 -4.537 1.00 0.00 C ATOM 644 O SER A 42 -13.800 -8.751 -4.207 1.00 0.00 O ATOM 645 CB SER A 42 -16.366 -10.422 -5.048 1.00 0.00 C ATOM 646 OG SER A 42 -16.046 -10.889 -6.349 1.00 0.00 O ATOM 0 H SER A 42 -14.800 -9.694 -2.271 1.00 0.00 H new ATOM 0 HA SER A 42 -15.036 -11.749 -4.038 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.267 -10.921 -4.692 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.587 -9.355 -5.087 1.00 0.00 H new ATOM 0 HG SER A 42 -16.798 -10.716 -6.953 1.00 0.00 H new ATOM 652 N ILE A 43 -13.140 -10.624 -5.299 1.00 0.00 N ATOM 653 CA ILE A 43 -11.885 -10.073 -5.829 1.00 0.00 C ATOM 654 C ILE A 43 -10.851 -9.875 -4.717 1.00 0.00 C ATOM 655 O ILE A 43 -9.745 -10.417 -4.778 1.00 0.00 O ATOM 656 CB ILE A 43 -12.107 -8.732 -6.568 1.00 0.00 C ATOM 657 CG1 ILE A 43 -13.163 -8.898 -7.667 1.00 0.00 C ATOM 658 CG2 ILE A 43 -10.798 -8.226 -7.158 1.00 0.00 C ATOM 659 CD1 ILE A 43 -13.502 -7.611 -8.387 1.00 0.00 C ATOM 0 H ILE A 43 -13.308 -11.593 -5.571 1.00 0.00 H new ATOM 0 HA ILE A 43 -11.506 -10.803 -6.545 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.467 -7.996 -5.850 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -12.806 -9.627 -8.394 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -14.072 -9.307 -7.226 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -10.972 -7.282 -7.674 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -10.073 -8.074 -6.358 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.410 -8.960 -7.865 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -14.255 -7.808 -9.150 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -13.890 -6.886 -7.672 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -12.605 -7.211 -8.859 1.00 0.00 H new ATOM 671 N ILE A 44 -11.224 -9.101 -3.711 1.00 0.00 N ATOM 672 CA ILE A 44 -10.359 -8.819 -2.580 1.00 0.00 C ATOM 673 C ILE A 44 -11.167 -8.821 -1.284 1.00 0.00 C ATOM 674 O ILE A 44 -12.284 -8.302 -1.236 1.00 0.00 O ATOM 675 CB ILE A 44 -9.643 -7.455 -2.745 1.00 0.00 C ATOM 676 CG1 ILE A 44 -8.866 -7.098 -1.471 1.00 0.00 C ATOM 677 CG2 ILE A 44 -10.643 -6.358 -3.094 1.00 0.00 C ATOM 678 CD1 ILE A 44 -8.142 -5.772 -1.544 1.00 0.00 C ATOM 0 H ILE A 44 -12.137 -8.650 -3.657 1.00 0.00 H new ATOM 0 HA ILE A 44 -9.601 -9.602 -2.538 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.933 -7.538 -3.567 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -9.558 -7.077 -0.629 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -8.141 -7.886 -1.267 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -10.118 -5.409 -3.205 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -11.145 -6.607 -4.029 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -11.382 -6.273 -2.297 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -7.617 -5.592 -0.606 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -7.423 -5.794 -2.363 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -8.863 -4.973 -1.716 1.00 0.00 H new ATOM 690 N ASP A 45 -10.609 -9.430 -0.249 1.00 0.00 N ATOM 691 CA ASP A 45 -11.233 -9.445 1.065 1.00 0.00 C ATOM 692 C ASP A 45 -10.152 -9.543 2.125 1.00 0.00 C ATOM 693 O ASP A 45 -9.091 -10.133 1.834 1.00 0.00 O ATOM 694 CB ASP A 45 -12.221 -10.609 1.209 1.00 0.00 C ATOM 695 CG ASP A 45 -11.537 -11.957 1.307 1.00 0.00 C ATOM 696 OD1 ASP A 45 -11.236 -12.555 0.250 1.00 0.00 O ATOM 697 OD2 ASP A 45 -11.308 -12.433 2.440 1.00 0.00 O ATOM 698 OXT ASP A 45 -10.355 -9.030 3.240 1.00 0.00 O ATOM 0 H ASP A 45 -9.718 -9.924 -0.295 1.00 0.00 H new ATOM 0 HA ASP A 45 -11.798 -8.521 1.191 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -12.832 -10.452 2.098 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -12.897 -10.612 0.354 1.00 0.00 H new TER 703 ASP A 45