USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.459 X(o=-0.46,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -33:sc= 0.222 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.389 5.515 1.837 1.00 0.00 N ATOM 19 CA CYS A 2 8.164 4.930 1.205 1.00 0.00 C ATOM 20 C CYS A 2 7.181 4.441 2.278 1.00 0.00 C ATOM 21 O CYS A 2 7.486 4.432 3.456 1.00 0.00 O ATOM 22 CB CYS A 2 8.672 3.751 0.368 1.00 0.00 C ATOM 23 SG CYS A 2 9.560 2.583 1.431 1.00 0.00 S ATOM 0 HA CYS A 2 7.629 5.663 0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.835 3.250 -0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.331 4.111 -0.422 1.00 0.00 H new ATOM 28 N LEU A 3 6.003 4.032 1.873 1.00 0.00 N ATOM 29 CA LEU A 3 4.995 3.539 2.861 1.00 0.00 C ATOM 30 C LEU A 3 5.088 2.012 2.983 1.00 0.00 C ATOM 31 O LEU A 3 4.613 1.282 2.132 1.00 0.00 O ATOM 32 CB LEU A 3 3.631 3.957 2.296 1.00 0.00 C ATOM 33 CG LEU A 3 3.527 5.487 2.263 1.00 0.00 C ATOM 34 CD1 LEU A 3 2.366 5.902 1.354 1.00 0.00 C ATOM 35 CD2 LEU A 3 3.282 6.015 3.680 1.00 0.00 C ATOM 0 H LEU A 3 5.697 4.019 0.900 1.00 0.00 H new ATOM 0 HA LEU A 3 5.157 3.951 3.857 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.504 3.553 1.291 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.831 3.542 2.909 1.00 0.00 H new ATOM 0 HG LEU A 3 4.457 5.905 1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.293 6.989 1.331 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.542 5.529 0.345 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.436 5.484 1.738 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.208 7.102 3.655 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.353 5.597 4.069 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.110 5.722 4.326 1.00 0.00 H new ATOM 47 N GLY A 4 5.706 1.528 4.034 1.00 0.00 N ATOM 48 CA GLY A 4 5.844 0.051 4.220 1.00 0.00 C ATOM 49 C GLY A 4 4.493 -0.560 4.613 1.00 0.00 C ATOM 50 O GLY A 4 3.463 0.085 4.545 1.00 0.00 O ATOM 0 H GLY A 4 6.122 2.095 4.773 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.205 -0.407 3.299 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.585 -0.158 4.992 1.00 0.00 H new ATOM 54 N PHE A 5 4.495 -1.806 5.021 1.00 0.00 N ATOM 55 CA PHE A 5 3.216 -2.475 5.420 1.00 0.00 C ATOM 56 C PHE A 5 2.690 -1.868 6.726 1.00 0.00 C ATOM 57 O PHE A 5 3.341 -1.923 7.753 1.00 0.00 O ATOM 58 CB PHE A 5 3.583 -3.952 5.610 1.00 0.00 C ATOM 59 CG PHE A 5 2.361 -4.748 6.016 1.00 0.00 C ATOM 60 CD1 PHE A 5 1.195 -4.697 5.239 1.00 0.00 C ATOM 61 CD2 PHE A 5 2.398 -5.542 7.169 1.00 0.00 C ATOM 62 CE1 PHE A 5 0.070 -5.438 5.618 1.00 0.00 C ATOM 63 CE2 PHE A 5 1.272 -6.282 7.547 1.00 0.00 C ATOM 64 CZ PHE A 5 0.108 -6.230 6.771 1.00 0.00 C ATOM 0 H PHE A 5 5.328 -2.390 5.095 1.00 0.00 H new ATOM 0 HA PHE A 5 2.429 -2.349 4.676 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.996 -4.353 4.685 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.357 -4.047 6.372 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.165 -4.086 4.349 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.296 -5.583 7.767 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.828 -5.399 5.020 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.301 -6.893 8.437 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.761 -6.801 7.062 1.00 0.00 H new ATOM 74 N GLY A 6 1.518 -1.284 6.686 1.00 0.00 N ATOM 75 CA GLY A 6 0.941 -0.662 7.916 1.00 0.00 C ATOM 76 C GLY A 6 0.743 0.841 7.690 1.00 0.00 C ATOM 77 O GLY A 6 -0.225 1.418 8.146 1.00 0.00 O ATOM 0 H GLY A 6 0.935 -1.211 5.852 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.012 -1.132 8.160 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.605 -0.828 8.765 1.00 0.00 H new ATOM 81 N LYS A 7 1.655 1.477 6.990 1.00 0.00 N ATOM 82 CA LYS A 7 1.526 2.948 6.731 1.00 0.00 C ATOM 83 C LYS A 7 0.264 3.245 5.910 1.00 0.00 C ATOM 84 O LYS A 7 -0.189 2.426 5.133 1.00 0.00 O ATOM 85 CB LYS A 7 2.782 3.328 5.937 1.00 0.00 C ATOM 86 CG LYS A 7 3.608 4.344 6.734 1.00 0.00 C ATOM 87 CD LYS A 7 4.961 3.730 7.103 1.00 0.00 C ATOM 88 CE LYS A 7 4.785 2.768 8.283 1.00 0.00 C ATOM 89 NZ LYS A 7 5.967 1.862 8.228 1.00 0.00 N ATOM 0 H LYS A 7 2.484 1.040 6.587 1.00 0.00 H new ATOM 0 HA LYS A 7 1.439 3.516 7.657 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.379 2.439 5.734 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.501 3.750 4.972 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.757 5.249 6.145 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.071 4.636 7.637 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.376 3.199 6.247 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.669 4.516 7.364 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.746 3.308 9.229 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.854 2.207 8.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.915 1.175 9.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.974 1.355 7.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.838 2.422 8.319 1.00 0.00 H new ATOM 103 N GLY A 8 -0.305 4.414 6.079 1.00 0.00 N ATOM 104 CA GLY A 8 -1.538 4.772 5.314 1.00 0.00 C ATOM 105 C GLY A 8 -1.154 5.376 3.959 1.00 0.00 C ATOM 106 O GLY A 8 -0.146 6.045 3.830 1.00 0.00 O ATOM 0 H GLY A 8 0.033 5.136 6.715 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.154 3.885 5.165 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.136 5.484 5.883 1.00 0.00 H new ATOM 110 N CYS A 9 -1.959 5.147 2.951 1.00 0.00 N ATOM 111 CA CYS A 9 -1.662 5.705 1.593 1.00 0.00 C ATOM 112 C CYS A 9 -2.969 5.995 0.838 1.00 0.00 C ATOM 113 O CYS A 9 -4.052 5.838 1.372 1.00 0.00 O ATOM 114 CB CYS A 9 -0.851 4.618 0.876 1.00 0.00 C ATOM 115 SG CYS A 9 -1.740 3.040 0.936 1.00 0.00 S ATOM 0 H CYS A 9 -2.814 4.594 3.010 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.114 6.646 1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.676 4.907 -0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.127 4.512 1.347 1.00 0.00 H new ATOM 120 N ASN A 10 -2.874 6.416 -0.401 1.00 0.00 N ATOM 121 CA ASN A 10 -4.106 6.717 -1.197 1.00 0.00 C ATOM 122 C ASN A 10 -4.347 5.618 -2.243 1.00 0.00 C ATOM 123 O ASN A 10 -3.409 5.102 -2.821 1.00 0.00 O ATOM 124 CB ASN A 10 -3.818 8.053 -1.887 1.00 0.00 C ATOM 125 CG ASN A 10 -4.111 9.203 -0.919 1.00 0.00 C ATOM 126 OD1 ASN A 10 -5.195 9.750 -0.921 1.00 0.00 O ATOM 127 ND2 ASN A 10 -3.184 9.594 -0.086 1.00 0.00 N ATOM 0 H ASN A 10 -1.995 6.564 -0.896 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.997 6.763 -0.571 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.777 8.091 -2.209 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -4.432 8.152 -2.782 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.371 10.359 0.563 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.273 9.135 -0.084 1.00 0.00 H new ATOM 134 N PRO A 11 -5.604 5.301 -2.459 1.00 0.00 N ATOM 135 CA PRO A 11 -5.967 4.257 -3.454 1.00 0.00 C ATOM 136 C PRO A 11 -5.669 4.750 -4.877 1.00 0.00 C ATOM 137 O PRO A 11 -5.094 4.036 -5.677 1.00 0.00 O ATOM 138 CB PRO A 11 -7.465 4.053 -3.233 1.00 0.00 C ATOM 139 CG PRO A 11 -7.941 5.330 -2.618 1.00 0.00 C ATOM 140 CD PRO A 11 -6.791 5.880 -1.814 1.00 0.00 C ATOM 0 HA PRO A 11 -5.403 3.332 -3.336 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.979 3.852 -4.173 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.655 3.204 -2.577 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.249 6.038 -3.387 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.808 5.153 -1.982 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.769 6.969 -1.840 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.860 5.588 -0.766 1.00 0.00 H new ATOM 148 N SER A 12 -6.036 5.971 -5.188 1.00 0.00 N ATOM 149 CA SER A 12 -5.754 6.519 -6.550 1.00 0.00 C ATOM 150 C SER A 12 -4.258 6.835 -6.675 1.00 0.00 C ATOM 151 O SER A 12 -3.659 6.641 -7.717 1.00 0.00 O ATOM 152 CB SER A 12 -6.589 7.797 -6.655 1.00 0.00 C ATOM 153 OG SER A 12 -6.574 8.260 -8.000 1.00 0.00 O ATOM 0 H SER A 12 -6.518 6.610 -4.556 1.00 0.00 H new ATOM 0 HA SER A 12 -6.005 5.815 -7.344 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.613 7.603 -6.337 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.188 8.562 -5.990 1.00 0.00 H new ATOM 0 HG SER A 12 -7.109 9.078 -8.070 1.00 0.00 H new ATOM 159 N ASN A 13 -3.653 7.307 -5.611 1.00 0.00 N ATOM 160 CA ASN A 13 -2.195 7.625 -5.642 1.00 0.00 C ATOM 161 C ASN A 13 -1.431 6.587 -4.810 1.00 0.00 C ATOM 162 O ASN A 13 -0.891 6.887 -3.760 1.00 0.00 O ATOM 163 CB ASN A 13 -2.075 9.024 -5.029 1.00 0.00 C ATOM 164 CG ASN A 13 -2.239 10.079 -6.125 1.00 0.00 C ATOM 165 OD1 ASN A 13 -3.333 10.311 -6.603 1.00 0.00 O ATOM 166 ND2 ASN A 13 -1.191 10.732 -6.548 1.00 0.00 N ATOM 0 H ASN A 13 -4.112 7.486 -4.718 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.777 7.601 -6.648 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -2.835 9.162 -4.260 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -1.106 9.137 -4.543 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.290 11.436 -7.279 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.273 10.538 -6.147 1.00 0.00 H new ATOM 173 N ASP A 14 -1.399 5.360 -5.275 1.00 0.00 N ATOM 174 CA ASP A 14 -0.690 4.272 -4.528 1.00 0.00 C ATOM 175 C ASP A 14 0.777 4.647 -4.283 1.00 0.00 C ATOM 176 O ASP A 14 1.533 4.876 -5.209 1.00 0.00 O ATOM 177 CB ASP A 14 -0.784 3.038 -5.433 1.00 0.00 C ATOM 178 CG ASP A 14 -0.902 1.774 -4.576 1.00 0.00 C ATOM 179 OD1 ASP A 14 0.047 1.462 -3.874 1.00 0.00 O ATOM 180 OD2 ASP A 14 -1.941 1.137 -4.638 1.00 0.00 O ATOM 0 H ASP A 14 -1.837 5.064 -6.147 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.135 4.097 -3.548 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.648 3.124 -6.092 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.098 2.975 -6.071 1.00 0.00 H new ATOM 185 N GLN A 15 1.179 4.708 -3.038 1.00 0.00 N ATOM 186 CA GLN A 15 2.595 5.064 -2.716 1.00 0.00 C ATOM 187 C GLN A 15 3.208 4.022 -1.766 1.00 0.00 C ATOM 188 O GLN A 15 4.005 4.348 -0.906 1.00 0.00 O ATOM 189 CB GLN A 15 2.511 6.435 -2.038 1.00 0.00 C ATOM 190 CG GLN A 15 2.609 7.537 -3.097 1.00 0.00 C ATOM 191 CD GLN A 15 2.161 8.870 -2.493 1.00 0.00 C ATOM 192 OE1 GLN A 15 2.725 9.329 -1.518 1.00 0.00 O ATOM 193 NE2 GLN A 15 1.165 9.518 -3.033 1.00 0.00 N ATOM 0 H GLN A 15 0.586 4.526 -2.229 1.00 0.00 H new ATOM 0 HA GLN A 15 3.228 5.086 -3.603 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.573 6.525 -1.491 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.316 6.543 -1.311 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.634 7.617 -3.460 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.985 7.287 -3.955 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.691 9.135 -3.851 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.861 10.408 -2.637 1.00 0.00 H new ATOM 202 N CYS A 16 2.848 2.770 -1.921 1.00 0.00 N ATOM 203 CA CYS A 16 3.415 1.709 -1.029 1.00 0.00 C ATOM 204 C CYS A 16 4.860 1.389 -1.434 1.00 0.00 C ATOM 205 O CYS A 16 5.252 1.584 -2.570 1.00 0.00 O ATOM 206 CB CYS A 16 2.515 0.488 -1.233 1.00 0.00 C ATOM 207 SG CYS A 16 0.911 0.778 -0.442 1.00 0.00 S ATOM 0 H CYS A 16 2.188 2.438 -2.624 1.00 0.00 H new ATOM 0 HA CYS A 16 3.441 2.022 0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.378 0.298 -2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.986 -0.399 -0.809 1.00 0.00 H new ATOM 212 N CYS A 17 5.654 0.905 -0.511 1.00 0.00 N ATOM 213 CA CYS A 17 7.077 0.577 -0.836 1.00 0.00 C ATOM 214 C CYS A 17 7.149 -0.680 -1.714 1.00 0.00 C ATOM 215 O CYS A 17 6.575 -1.706 -1.396 1.00 0.00 O ATOM 216 CB CYS A 17 7.752 0.334 0.516 1.00 0.00 C ATOM 217 SG CYS A 17 9.488 0.835 0.420 1.00 0.00 S ATOM 0 H CYS A 17 5.378 0.723 0.454 1.00 0.00 H new ATOM 0 HA CYS A 17 7.565 1.376 -1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.242 0.899 1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.681 -0.720 0.786 1.00 0.00 H new ATOM 222 N LYS A 18 7.850 -0.600 -2.819 1.00 0.00 N ATOM 223 CA LYS A 18 7.964 -1.781 -3.735 1.00 0.00 C ATOM 224 C LYS A 18 8.884 -2.858 -3.138 1.00 0.00 C ATOM 225 O LYS A 18 8.752 -4.027 -3.448 1.00 0.00 O ATOM 226 CB LYS A 18 8.565 -1.230 -5.031 1.00 0.00 C ATOM 227 CG LYS A 18 7.446 -0.700 -5.932 1.00 0.00 C ATOM 228 CD LYS A 18 7.799 -0.963 -7.398 1.00 0.00 C ATOM 229 CE LYS A 18 7.387 -2.389 -7.778 1.00 0.00 C ATOM 230 NZ LYS A 18 7.485 -2.439 -9.264 1.00 0.00 N ATOM 0 H LYS A 18 8.350 0.234 -3.128 1.00 0.00 H new ATOM 0 HA LYS A 18 6.996 -2.254 -3.897 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.272 -0.432 -4.805 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.121 -2.012 -5.547 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.503 -1.186 -5.682 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.308 0.368 -5.767 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.290 -0.244 -8.040 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.869 -0.829 -7.555 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.043 -3.126 -7.315 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.374 -2.609 -7.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.217 -3.387 -9.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.844 -1.732 -9.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.462 -2.233 -9.555 1.00 0.00 H new ATOM 244 N SER A 19 9.810 -2.474 -2.288 1.00 0.00 N ATOM 245 CA SER A 19 10.736 -3.478 -1.669 1.00 0.00 C ATOM 246 C SER A 19 9.935 -4.547 -0.915 1.00 0.00 C ATOM 247 O SER A 19 10.233 -5.724 -0.994 1.00 0.00 O ATOM 248 CB SER A 19 11.606 -2.679 -0.698 1.00 0.00 C ATOM 249 OG SER A 19 12.496 -1.852 -1.437 1.00 0.00 O ATOM 0 H SER A 19 9.964 -1.509 -1.997 1.00 0.00 H new ATOM 0 HA SER A 19 11.335 -3.997 -2.418 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.979 -2.069 -0.048 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.169 -3.355 -0.055 1.00 0.00 H new ATOM 0 HG SER A 19 13.054 -1.337 -0.818 1.00 0.00 H new ATOM 255 N SER A 20 8.916 -4.143 -0.194 1.00 0.00 N ATOM 256 CA SER A 20 8.082 -5.129 0.560 1.00 0.00 C ATOM 257 C SER A 20 6.886 -5.603 -0.290 1.00 0.00 C ATOM 258 O SER A 20 6.110 -6.433 0.143 1.00 0.00 O ATOM 259 CB SER A 20 7.597 -4.369 1.796 1.00 0.00 C ATOM 260 OG SER A 20 6.951 -5.273 2.684 1.00 0.00 O ATOM 0 H SER A 20 8.626 -3.170 -0.096 1.00 0.00 H new ATOM 0 HA SER A 20 8.646 -6.024 0.821 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.439 -3.891 2.296 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.909 -3.577 1.502 1.00 0.00 H new ATOM 0 HG SER A 20 6.503 -5.975 2.167 1.00 0.00 H new ATOM 266 N ASN A 21 6.735 -5.083 -1.494 1.00 0.00 N ATOM 267 CA ASN A 21 5.598 -5.496 -2.381 1.00 0.00 C ATOM 268 C ASN A 21 4.254 -5.305 -1.661 1.00 0.00 C ATOM 269 O ASN A 21 3.676 -6.242 -1.139 1.00 0.00 O ATOM 270 CB ASN A 21 5.848 -6.975 -2.705 1.00 0.00 C ATOM 271 CG ASN A 21 5.558 -7.229 -4.186 1.00 0.00 C ATOM 272 OD1 ASN A 21 4.414 -7.266 -4.595 1.00 0.00 O ATOM 273 ND2 ASN A 21 6.553 -7.406 -5.013 1.00 0.00 N ATOM 0 H ASN A 21 7.358 -4.385 -1.899 1.00 0.00 H new ATOM 0 HA ASN A 21 5.549 -4.893 -3.288 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.880 -7.239 -2.475 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.212 -7.607 -2.085 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.370 -7.575 -6.002 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.513 -7.375 -4.670 1.00 0.00 H new ATOM 280 N LEU A 22 3.758 -4.093 -1.631 1.00 0.00 N ATOM 281 CA LEU A 22 2.456 -3.826 -0.945 1.00 0.00 C ATOM 282 C LEU A 22 1.504 -3.059 -1.871 1.00 0.00 C ATOM 283 O LEU A 22 1.911 -2.500 -2.874 1.00 0.00 O ATOM 284 CB LEU A 22 2.815 -2.970 0.271 1.00 0.00 C ATOM 285 CG LEU A 22 3.574 -3.818 1.297 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.435 -2.906 2.173 1.00 0.00 C ATOM 287 CD2 LEU A 22 2.573 -4.574 2.173 1.00 0.00 C ATOM 0 H LEU A 22 4.199 -3.276 -2.053 1.00 0.00 H new ATOM 0 HA LEU A 22 1.949 -4.749 -0.665 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.427 -2.122 -0.037 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.909 -2.563 0.721 1.00 0.00 H new ATOM 0 HG LEU A 22 4.214 -4.532 0.779 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.976 -3.508 2.904 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.147 -2.368 1.548 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.796 -2.192 2.693 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.112 -5.178 2.903 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.933 -3.861 2.693 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.960 -5.223 1.548 1.00 0.00 H new ATOM 299 N VAL A 23 0.240 -3.025 -1.532 1.00 0.00 N ATOM 300 CA VAL A 23 -0.757 -2.292 -2.374 1.00 0.00 C ATOM 301 C VAL A 23 -1.677 -1.453 -1.480 1.00 0.00 C ATOM 302 O VAL A 23 -2.055 -1.867 -0.400 1.00 0.00 O ATOM 303 CB VAL A 23 -1.552 -3.376 -3.122 1.00 0.00 C ATOM 304 CG1 VAL A 23 -0.653 -4.046 -4.165 1.00 0.00 C ATOM 305 CG2 VAL A 23 -2.061 -4.437 -2.137 1.00 0.00 C ATOM 0 H VAL A 23 -0.147 -3.476 -0.703 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.279 -1.606 -3.073 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.404 -2.908 -3.615 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.218 -4.814 -4.694 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.302 -3.299 -4.877 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.203 -4.503 -3.668 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.622 -5.198 -2.680 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.214 -4.901 -1.633 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.710 -3.966 -1.398 1.00 0.00 H new ATOM 315 N CYS A 24 -2.033 -0.272 -1.921 1.00 0.00 N ATOM 316 CA CYS A 24 -2.921 0.601 -1.095 1.00 0.00 C ATOM 317 C CYS A 24 -4.370 0.111 -1.164 1.00 0.00 C ATOM 318 O CYS A 24 -4.933 -0.046 -2.232 1.00 0.00 O ATOM 319 CB CYS A 24 -2.797 2.001 -1.700 1.00 0.00 C ATOM 320 SG CYS A 24 -3.205 3.233 -0.440 1.00 0.00 S ATOM 0 H CYS A 24 -1.747 0.124 -2.816 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.634 0.590 -0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.784 2.162 -2.069 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.467 2.102 -2.554 1.00 0.00 H new ATOM 325 N SER A 25 -4.974 -0.129 -0.027 1.00 0.00 N ATOM 326 CA SER A 25 -6.390 -0.607 -0.010 1.00 0.00 C ATOM 327 C SER A 25 -7.345 0.556 -0.299 1.00 0.00 C ATOM 328 O SER A 25 -7.057 1.700 0.005 1.00 0.00 O ATOM 329 CB SER A 25 -6.614 -1.145 1.403 1.00 0.00 C ATOM 330 OG SER A 25 -7.847 -1.853 1.446 1.00 0.00 O ATOM 0 H SER A 25 -4.546 -0.014 0.892 1.00 0.00 H new ATOM 0 HA SER A 25 -6.576 -1.368 -0.768 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.793 -1.803 1.688 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.628 -0.324 2.119 1.00 0.00 H new ATOM 0 HG SER A 25 -7.993 -2.201 2.350 1.00 0.00 H new ATOM 336 N ARG A 26 -8.481 0.269 -0.883 1.00 0.00 N ATOM 337 CA ARG A 26 -9.464 1.353 -1.195 1.00 0.00 C ATOM 338 C ARG A 26 -10.476 1.531 -0.049 1.00 0.00 C ATOM 339 O ARG A 26 -11.373 2.350 -0.134 1.00 0.00 O ATOM 340 CB ARG A 26 -10.171 0.888 -2.471 1.00 0.00 C ATOM 341 CG ARG A 26 -9.303 1.220 -3.690 1.00 0.00 C ATOM 342 CD ARG A 26 -9.390 0.083 -4.713 1.00 0.00 C ATOM 343 NE ARG A 26 -10.734 0.227 -5.341 1.00 0.00 N ATOM 344 CZ ARG A 26 -11.444 -0.833 -5.621 1.00 0.00 C ATOM 345 NH1 ARG A 26 -12.013 -1.511 -4.657 1.00 0.00 N ATOM 346 NH2 ARG A 26 -11.583 -1.216 -6.864 1.00 0.00 N ATOM 0 H ARG A 26 -8.771 -0.670 -1.158 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.975 2.319 -1.322 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.357 -0.185 -2.426 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -11.142 1.376 -2.559 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.636 2.154 -4.142 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.268 1.366 -3.382 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.597 0.161 -5.457 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.282 -0.889 -4.232 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.100 1.155 -5.553 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.902 -1.211 -3.688 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.568 -2.339 -4.874 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.137 -0.687 -7.614 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.137 -2.044 -7.084 1.00 0.00 H new ATOM 360 N ALA A 27 -10.341 0.778 1.022 1.00 0.00 N ATOM 361 CA ALA A 27 -11.294 0.911 2.168 1.00 0.00 C ATOM 362 C ALA A 27 -10.575 1.492 3.390 1.00 0.00 C ATOM 363 O ALA A 27 -11.034 2.442 3.997 1.00 0.00 O ATOM 364 CB ALA A 27 -11.773 -0.515 2.453 1.00 0.00 C ATOM 0 H ALA A 27 -9.610 0.078 1.149 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.123 1.581 1.940 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.478 -0.503 3.284 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.264 -0.918 1.567 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.919 -1.141 2.711 1.00 0.00 H new ATOM 370 N HIS A 28 -9.451 0.928 3.748 1.00 0.00 N ATOM 371 CA HIS A 28 -8.687 1.441 4.928 1.00 0.00 C ATOM 372 C HIS A 28 -7.633 2.473 4.492 1.00 0.00 C ATOM 373 O HIS A 28 -7.020 3.120 5.321 1.00 0.00 O ATOM 374 CB HIS A 28 -8.012 0.208 5.536 1.00 0.00 C ATOM 375 CG HIS A 28 -9.036 -0.615 6.269 1.00 0.00 C ATOM 376 ND1 HIS A 28 -9.506 -0.265 7.525 1.00 0.00 N ATOM 377 CD2 HIS A 28 -9.691 -1.774 5.932 1.00 0.00 C ATOM 378 CE1 HIS A 28 -10.405 -1.196 7.895 1.00 0.00 C ATOM 379 NE2 HIS A 28 -10.555 -2.139 6.960 1.00 0.00 N ATOM 0 H HIS A 28 -9.026 0.131 3.273 1.00 0.00 H new ATOM 0 HA HIS A 28 -9.338 1.946 5.642 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -7.545 -0.388 4.752 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.219 0.514 6.219 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.556 -2.319 5.010 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.940 -1.183 8.833 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -11.171 -2.952 6.993 1.00 0.00 H new ATOM 387 N ARG A 29 -7.419 2.633 3.200 1.00 0.00 N ATOM 388 CA ARG A 29 -6.407 3.623 2.702 1.00 0.00 C ATOM 389 C ARG A 29 -5.037 3.372 3.352 1.00 0.00 C ATOM 390 O ARG A 29 -4.467 4.245 3.981 1.00 0.00 O ATOM 391 CB ARG A 29 -6.954 5.005 3.092 1.00 0.00 C ATOM 392 CG ARG A 29 -8.208 5.319 2.269 1.00 0.00 C ATOM 393 CD ARG A 29 -9.085 6.317 3.031 1.00 0.00 C ATOM 394 NE ARG A 29 -9.940 5.479 3.920 1.00 0.00 N ATOM 395 CZ ARG A 29 -11.201 5.779 4.089 1.00 0.00 C ATOM 396 NH1 ARG A 29 -12.100 5.300 3.269 1.00 0.00 N ATOM 397 NH2 ARG A 29 -11.561 6.558 5.076 1.00 0.00 N ATOM 0 H ARG A 29 -7.906 2.116 2.468 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.259 3.541 1.625 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.192 5.025 4.156 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.195 5.768 2.920 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.926 5.732 1.301 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.766 4.403 2.074 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.479 7.014 3.609 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.691 6.912 2.348 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.540 4.671 4.397 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.817 4.694 2.499 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.085 5.533 3.399 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.858 6.931 5.714 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.545 6.792 5.208 1.00 0.00 H new ATOM 411 N TRP A 30 -4.506 2.184 3.198 1.00 0.00 N ATOM 412 CA TRP A 30 -3.170 1.866 3.796 1.00 0.00 C ATOM 413 C TRP A 30 -2.445 0.810 2.952 1.00 0.00 C ATOM 414 O TRP A 30 -3.039 0.150 2.120 1.00 0.00 O ATOM 415 CB TRP A 30 -3.465 1.341 5.210 1.00 0.00 C ATOM 416 CG TRP A 30 -3.927 -0.083 5.153 1.00 0.00 C ATOM 417 CD1 TRP A 30 -5.007 -0.519 4.468 1.00 0.00 C ATOM 418 CD2 TRP A 30 -3.345 -1.258 5.790 1.00 0.00 C ATOM 419 NE1 TRP A 30 -5.130 -1.884 4.646 1.00 0.00 N ATOM 420 CE2 TRP A 30 -4.130 -2.386 5.454 1.00 0.00 C ATOM 421 CE3 TRP A 30 -2.225 -1.453 6.620 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -3.816 -3.662 5.923 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -1.907 -2.737 7.094 1.00 0.00 C ATOM 424 CH2 TRP A 30 -2.702 -3.839 6.746 1.00 0.00 C ATOM 0 H TRP A 30 -4.941 1.418 2.683 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.518 2.739 3.827 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.569 1.415 5.826 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.229 1.959 5.682 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.667 0.099 3.877 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.869 -2.451 4.231 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -1.607 -0.611 6.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.431 -4.507 5.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.045 -2.876 7.730 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.453 -4.823 7.114 1.00 0.00 H new ATOM 435 N CYS A 31 -1.167 0.648 3.166 1.00 0.00 N ATOM 436 CA CYS A 31 -0.394 -0.362 2.383 1.00 0.00 C ATOM 437 C CYS A 31 -0.598 -1.758 2.975 1.00 0.00 C ATOM 438 O CYS A 31 -0.244 -2.020 4.111 1.00 0.00 O ATOM 439 CB CYS A 31 1.069 0.070 2.503 1.00 0.00 C ATOM 440 SG CYS A 31 1.378 1.472 1.400 1.00 0.00 S ATOM 0 H CYS A 31 -0.623 1.172 3.851 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.715 -0.411 1.342 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.294 0.348 3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.727 -0.760 2.246 1.00 0.00 H new ATOM 445 N LYS A 32 -1.167 -2.651 2.209 1.00 0.00 N ATOM 446 CA LYS A 32 -1.403 -4.039 2.708 1.00 0.00 C ATOM 447 C LYS A 32 -0.808 -5.059 1.732 1.00 0.00 C ATOM 448 O LYS A 32 -0.470 -4.733 0.609 1.00 0.00 O ATOM 449 CB LYS A 32 -2.927 -4.190 2.786 1.00 0.00 C ATOM 450 CG LYS A 32 -3.545 -4.037 1.390 1.00 0.00 C ATOM 451 CD LYS A 32 -4.554 -5.162 1.148 1.00 0.00 C ATOM 452 CE LYS A 32 -5.808 -4.919 1.994 1.00 0.00 C ATOM 453 NZ LYS A 32 -6.908 -5.622 1.274 1.00 0.00 N ATOM 0 H LYS A 32 -1.480 -2.478 1.254 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.932 -4.212 3.676 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.183 -5.165 3.200 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.340 -3.439 3.459 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.038 -3.068 1.304 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.764 -4.066 0.630 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.819 -5.206 0.092 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.110 -6.124 1.405 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.684 -5.312 3.003 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.018 -3.854 2.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.799 -5.499 1.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.008 -5.223 0.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.685 -6.635 1.204 1.00 0.00 H new ATOM 467 N TYR A 33 -0.683 -6.290 2.150 1.00 0.00 N ATOM 468 CA TYR A 33 -0.113 -7.334 1.248 1.00 0.00 C ATOM 469 C TYR A 33 -1.228 -8.003 0.440 1.00 0.00 C ATOM 470 O TYR A 33 -2.208 -8.473 0.988 1.00 0.00 O ATOM 471 CB TYR A 33 0.556 -8.348 2.178 1.00 0.00 C ATOM 472 CG TYR A 33 1.731 -8.979 1.472 1.00 0.00 C ATOM 473 CD1 TYR A 33 2.987 -8.365 1.525 1.00 0.00 C ATOM 474 CD2 TYR A 33 1.564 -10.175 0.762 1.00 0.00 C ATOM 475 CE1 TYR A 33 4.077 -8.946 0.868 1.00 0.00 C ATOM 476 CE2 TYR A 33 2.655 -10.756 0.106 1.00 0.00 C ATOM 477 CZ TYR A 33 3.911 -10.141 0.159 1.00 0.00 C ATOM 478 OH TYR A 33 4.986 -10.712 -0.489 1.00 0.00 O ATOM 0 H TYR A 33 -0.951 -6.619 3.078 1.00 0.00 H new ATOM 0 HA TYR A 33 0.592 -6.914 0.531 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.889 -7.855 3.092 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.160 -9.115 2.472 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.115 -7.443 2.073 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.594 -10.648 0.721 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.047 -8.472 0.908 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.528 -11.679 -0.441 1.00 0.00 H new ATOM 0 HH TYR A 33 4.700 -11.538 -0.932 1.00 0.00 H new