USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 304 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 26 SER OG : rot 20:sc= 0.306 USER MOD Set 1.2: A 51 SER OG : rot 180:sc= 0.208 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0617 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.38) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -1.67 USER MOD Single : A 31 TYR OH : rot 15:sc= -3.3! USER MOD Single : A 33 ASN : amide:sc= -1.13 K(o=-1.1,f=-3.1!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.0098 X(o=-0.0098,f=0) USER MOD Single : A 39 ASN : amide:sc= -0.333 K(o=-0.33,f=-1.9!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.167 K(o=-0.17,f=-0.88) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -140:sc= -3.71! USER MOD Single : A 52 HIS : +bothHN:sc= -5.39! C(o=-5.4!,f=-10!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -5.741 3.069 -1.442 1.00 0.00 N ATOM 66 CA VAL A 6 -4.900 2.987 -0.260 1.00 0.00 C ATOM 67 C VAL A 6 -5.001 4.295 0.525 1.00 0.00 C ATOM 68 O VAL A 6 -4.946 5.378 -0.055 1.00 0.00 O ATOM 69 CB VAL A 6 -3.464 2.641 -0.662 1.00 0.00 C ATOM 70 CG1 VAL A 6 -2.532 2.673 0.550 1.00 0.00 C ATOM 71 CG2 VAL A 6 -3.404 1.284 -1.365 1.00 0.00 C ATOM 0 HA VAL A 6 -5.242 2.187 0.396 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.122 3.399 -1.367 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -1.518 2.424 0.236 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.541 3.670 0.989 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.872 1.948 1.289 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.373 1.062 -1.640 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.775 0.510 -0.694 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.021 1.312 -2.263 1.00 0.00 H new ATOM 81 N ASP A 7 -5.149 4.152 1.834 1.00 0.00 N ATOM 82 CA ASP A 7 -5.259 5.310 2.706 1.00 0.00 C ATOM 83 C ASP A 7 -3.945 5.498 3.466 1.00 0.00 C ATOM 84 O ASP A 7 -3.676 4.785 4.431 1.00 0.00 O ATOM 85 CB ASP A 7 -6.377 5.122 3.733 1.00 0.00 C ATOM 86 CG ASP A 7 -6.574 6.294 4.696 1.00 0.00 C ATOM 87 OD1 ASP A 7 -6.126 7.419 4.433 1.00 0.00 O ATOM 88 OD2 ASP A 7 -7.230 6.012 5.771 1.00 0.00 O ATOM 0 H ASP A 7 -5.195 3.252 2.312 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.481 6.179 2.086 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.312 4.947 3.202 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.168 4.224 4.315 1.00 0.00 H new ATOM 93 N CYS A 8 -3.162 6.462 3.003 1.00 0.00 N ATOM 94 CA CYS A 8 -1.883 6.752 3.628 1.00 0.00 C ATOM 95 C CYS A 8 -1.969 8.133 4.280 1.00 0.00 C ATOM 96 O CYS A 8 -0.947 8.758 4.557 1.00 0.00 O ATOM 97 CB CYS A 8 -0.731 6.665 2.624 1.00 0.00 C ATOM 98 SG CYS A 8 0.938 6.835 3.355 1.00 0.00 S ATOM 0 H CYS A 8 -3.389 7.052 2.202 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.670 6.004 4.392 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.790 5.707 2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.864 7.442 1.872 1.00 0.00 H new ATOM 102 N SER A 9 -3.200 8.570 4.506 1.00 0.00 N ATOM 103 CA SER A 9 -3.433 9.866 5.120 1.00 0.00 C ATOM 104 C SER A 9 -3.611 9.704 6.631 1.00 0.00 C ATOM 105 O SER A 9 -3.474 10.669 7.382 1.00 0.00 O ATOM 106 CB SER A 9 -4.658 10.552 4.511 1.00 0.00 C ATOM 107 OG SER A 9 -4.310 11.749 3.820 1.00 0.00 O ATOM 0 H SER A 9 -4.046 8.049 4.275 1.00 0.00 H new ATOM 0 HA SER A 9 -2.565 10.497 4.928 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.153 9.867 3.823 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.374 10.784 5.300 1.00 0.00 H new ATOM 0 HG SER A 9 -5.118 12.156 3.444 1.00 0.00 H new ATOM 112 N GLU A 10 -3.913 8.478 7.031 1.00 0.00 N ATOM 113 CA GLU A 10 -4.112 8.177 8.439 1.00 0.00 C ATOM 114 C GLU A 10 -3.054 7.185 8.925 1.00 0.00 C ATOM 115 O GLU A 10 -2.970 6.896 10.117 1.00 0.00 O ATOM 116 CB GLU A 10 -5.523 7.643 8.692 1.00 0.00 C ATOM 117 CG GLU A 10 -6.566 8.752 8.537 1.00 0.00 C ATOM 118 CD GLU A 10 -6.899 9.384 9.890 1.00 0.00 C ATOM 119 OE1 GLU A 10 -8.048 9.296 10.349 1.00 0.00 O ATOM 120 OE2 GLU A 10 -5.914 9.981 10.471 1.00 0.00 O ATOM 0 H GLU A 10 -4.025 7.681 6.405 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.002 9.101 9.007 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.740 6.835 7.994 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.582 7.222 9.696 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.191 9.517 7.857 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.472 8.344 8.089 1.00 0.00 H new ATOM 126 N TYR A 11 -2.273 6.690 7.976 1.00 0.00 N ATOM 127 CA TYR A 11 -1.224 5.736 8.291 1.00 0.00 C ATOM 128 C TYR A 11 0.098 6.137 7.634 1.00 0.00 C ATOM 129 O TYR A 11 0.401 5.704 6.523 1.00 0.00 O ATOM 130 CB TYR A 11 -1.683 4.397 7.710 1.00 0.00 C ATOM 131 CG TYR A 11 -2.927 3.818 8.387 1.00 0.00 C ATOM 132 CD1 TYR A 11 -2.943 3.628 9.754 1.00 0.00 C ATOM 133 CD2 TYR A 11 -4.033 3.486 7.631 1.00 0.00 C ATOM 134 CE1 TYR A 11 -4.113 3.084 10.392 1.00 0.00 C ATOM 135 CE2 TYR A 11 -5.203 2.941 8.269 1.00 0.00 C ATOM 136 CZ TYR A 11 -5.186 2.767 9.617 1.00 0.00 C ATOM 137 OH TYR A 11 -6.291 2.252 10.220 1.00 0.00 O ATOM 0 H TYR A 11 -2.346 6.932 6.988 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.058 5.690 9.367 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.887 4.525 6.647 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.868 3.678 7.794 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.077 3.888 10.345 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.021 3.635 6.561 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.139 2.931 11.461 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.075 2.676 7.689 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.979 2.074 9.545 1.00 0.00 H new ATOM 146 N PRO A 12 0.871 6.983 8.368 1.00 0.00 N ATOM 147 CA PRO A 12 2.154 7.447 7.868 1.00 0.00 C ATOM 148 C PRO A 12 3.211 6.344 7.961 1.00 0.00 C ATOM 149 O PRO A 12 3.058 5.397 8.731 1.00 0.00 O ATOM 150 CB PRO A 12 2.489 8.664 8.714 1.00 0.00 C ATOM 151 CG PRO A 12 1.617 8.561 9.955 1.00 0.00 C ATOM 152 CD PRO A 12 0.545 7.517 9.687 1.00 0.00 C ATOM 0 HA PRO A 12 2.123 7.710 6.811 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.546 8.676 8.979 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.286 9.586 8.169 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.217 8.279 10.820 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.162 9.525 10.183 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.556 6.734 10.445 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.451 7.959 9.700 1.00 0.00 H new ATOM 157 N LYS A 13 4.259 6.504 7.166 1.00 0.00 N ATOM 158 CA LYS A 13 5.340 5.534 7.150 1.00 0.00 C ATOM 159 C LYS A 13 5.943 5.425 8.551 1.00 0.00 C ATOM 160 O LYS A 13 6.630 4.452 8.861 1.00 0.00 O ATOM 161 CB LYS A 13 6.361 5.889 6.066 1.00 0.00 C ATOM 162 CG LYS A 13 7.363 4.750 5.863 1.00 0.00 C ATOM 163 CD LYS A 13 8.704 5.074 6.522 1.00 0.00 C ATOM 164 CE LYS A 13 9.152 3.936 7.443 1.00 0.00 C ATOM 165 NZ LYS A 13 10.554 3.559 7.155 1.00 0.00 N ATOM 0 H LYS A 13 4.382 7.291 6.529 1.00 0.00 H new ATOM 0 HA LYS A 13 4.962 4.546 6.889 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.845 6.095 5.129 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.891 6.799 6.345 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.961 3.828 6.283 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.510 4.577 4.797 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.459 5.244 5.754 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.618 5.998 7.094 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.059 4.244 8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.501 3.072 7.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.843 2.786 7.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.633 3.245 6.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.173 4.381 7.308 1.00 0.00 H new ATOM 175 N ASP A 14 5.665 6.436 9.361 1.00 0.00 N ATOM 176 CA ASP A 14 6.172 6.466 10.723 1.00 0.00 C ATOM 177 C ASP A 14 5.133 5.852 11.662 1.00 0.00 C ATOM 178 O ASP A 14 5.199 6.040 12.876 1.00 0.00 O ATOM 179 CB ASP A 14 6.434 7.901 11.182 1.00 0.00 C ATOM 180 CG ASP A 14 7.491 8.047 12.278 1.00 0.00 C ATOM 181 OD1 ASP A 14 8.641 8.426 12.009 1.00 0.00 O ATOM 182 OD2 ASP A 14 7.088 7.751 13.467 1.00 0.00 O ATOM 0 H ASP A 14 5.095 7.241 9.100 1.00 0.00 H new ATOM 0 HA ASP A 14 7.105 5.904 10.748 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.743 8.492 10.319 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.498 8.328 11.542 1.00 0.00 H new ATOM 187 N ALA A 15 4.196 5.129 11.065 1.00 0.00 N ATOM 188 CA ALA A 15 3.144 4.485 11.833 1.00 0.00 C ATOM 189 C ALA A 15 2.753 3.171 11.155 1.00 0.00 C ATOM 190 O ALA A 15 1.921 3.159 10.250 1.00 0.00 O ATOM 191 CB ALA A 15 1.959 5.442 11.977 1.00 0.00 C ATOM 0 H ALA A 15 4.144 4.975 10.058 1.00 0.00 H new ATOM 0 HA ALA A 15 3.494 4.245 12.837 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.169 4.959 12.553 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.282 6.347 12.492 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.580 5.703 10.989 1.00 0.00 H new ATOM 197 N CYS A 16 3.374 2.095 11.618 1.00 0.00 N ATOM 198 CA CYS A 16 3.102 0.779 11.066 1.00 0.00 C ATOM 199 C CYS A 16 3.713 -0.268 12.001 1.00 0.00 C ATOM 200 O CYS A 16 4.929 -0.449 12.024 1.00 0.00 O ATOM 201 CB CYS A 16 3.628 0.645 9.637 1.00 0.00 C ATOM 202 SG CYS A 16 2.336 0.653 8.340 1.00 0.00 S ATOM 0 H CYS A 16 4.064 2.108 12.369 1.00 0.00 H new ATOM 0 HA CYS A 16 2.025 0.624 11.001 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.323 1.462 9.443 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.196 -0.282 9.559 1.00 0.00 H new ATOM 206 N THR A 17 2.841 -0.931 12.746 1.00 0.00 N ATOM 207 CA THR A 17 3.279 -1.956 13.678 1.00 0.00 C ATOM 208 C THR A 17 2.451 -3.228 13.500 1.00 0.00 C ATOM 209 O THR A 17 2.238 -3.683 12.377 1.00 0.00 O ATOM 210 CB THR A 17 3.202 -1.373 15.091 1.00 0.00 C ATOM 211 OG1 THR A 17 3.663 -0.033 14.940 1.00 0.00 O ATOM 212 CG2 THR A 17 4.216 -2.010 16.043 1.00 0.00 C ATOM 0 H THR A 17 1.833 -0.778 12.723 1.00 0.00 H new ATOM 0 HA THR A 17 4.311 -2.249 13.487 1.00 0.00 H new ATOM 0 HB THR A 17 2.196 -1.512 15.486 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.644 0.419 15.809 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.119 -1.561 17.031 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.028 -3.081 16.111 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.225 -1.842 15.665 1.00 0.00 H new ATOM 220 N LEU A 18 2.006 -3.770 14.625 1.00 0.00 N ATOM 221 CA LEU A 18 1.205 -4.981 14.607 1.00 0.00 C ATOM 222 C LEU A 18 0.210 -4.913 13.447 1.00 0.00 C ATOM 223 O LEU A 18 -0.174 -5.942 12.893 1.00 0.00 O ATOM 224 CB LEU A 18 0.547 -5.209 15.969 1.00 0.00 C ATOM 225 CG LEU A 18 0.877 -6.533 16.662 1.00 0.00 C ATOM 226 CD1 LEU A 18 1.742 -6.301 17.902 1.00 0.00 C ATOM 227 CD2 LEU A 18 -0.397 -7.314 16.989 1.00 0.00 C ATOM 0 H LEU A 18 2.186 -3.392 15.555 1.00 0.00 H new ATOM 0 HA LEU A 18 1.837 -5.852 14.434 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.837 -4.393 16.631 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.534 -5.148 15.843 1.00 0.00 H new ATOM 0 HG LEU A 18 1.460 -7.144 15.972 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.962 -7.257 18.376 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.674 -5.817 17.610 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.207 -5.663 18.605 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.134 -8.250 17.481 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.027 -6.721 17.652 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.939 -7.528 16.068 1.00 0.00 H new ATOM 238 N GLU A 19 -0.180 -3.691 13.114 1.00 0.00 N ATOM 239 CA GLU A 19 -1.122 -3.476 12.030 1.00 0.00 C ATOM 240 C GLU A 19 -0.501 -3.894 10.695 1.00 0.00 C ATOM 241 O GLU A 19 0.243 -3.128 10.086 1.00 0.00 O ATOM 242 CB GLU A 19 -1.584 -2.017 11.987 1.00 0.00 C ATOM 243 CG GLU A 19 -2.924 -1.846 12.702 1.00 0.00 C ATOM 244 CD GLU A 19 -2.724 -1.681 14.210 1.00 0.00 C ATOM 245 OE1 GLU A 19 -1.635 -1.973 14.727 1.00 0.00 O ATOM 246 OE2 GLU A 19 -3.749 -1.230 14.850 1.00 0.00 O ATOM 0 H GLU A 19 0.140 -2.840 13.576 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.000 -4.096 12.209 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.834 -1.380 12.456 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.676 -1.691 10.951 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.444 -0.975 12.303 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.557 -2.712 12.508 1.00 0.00 H new ATOM 252 N TYR A 20 -0.831 -5.109 10.281 1.00 0.00 N ATOM 253 CA TYR A 20 -0.316 -5.638 9.030 1.00 0.00 C ATOM 254 C TYR A 20 -1.434 -5.792 7.997 1.00 0.00 C ATOM 255 O TYR A 20 -2.453 -6.423 8.270 1.00 0.00 O ATOM 256 CB TYR A 20 0.252 -7.020 9.359 1.00 0.00 C ATOM 257 CG TYR A 20 1.398 -7.457 8.444 1.00 0.00 C ATOM 258 CD1 TYR A 20 1.147 -7.757 7.121 1.00 0.00 C ATOM 259 CD2 TYR A 20 2.682 -7.549 8.941 1.00 0.00 C ATOM 260 CE1 TYR A 20 2.226 -8.168 6.259 1.00 0.00 C ATOM 261 CE2 TYR A 20 3.761 -7.960 8.080 1.00 0.00 C ATOM 262 CZ TYR A 20 3.479 -8.249 6.781 1.00 0.00 C ATOM 263 OH TYR A 20 4.498 -8.637 5.968 1.00 0.00 O ATOM 0 H TYR A 20 -1.448 -5.742 10.790 1.00 0.00 H new ATOM 0 HA TYR A 20 0.433 -4.967 8.609 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.604 -7.020 10.391 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.550 -7.755 9.296 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.142 -7.684 6.732 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.878 -7.313 9.976 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.044 -8.406 5.222 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.770 -8.037 8.457 1.00 0.00 H new ATOM 0 HH TYR A 20 5.336 -8.649 6.476 1.00 0.00 H new ATOM 272 N ARG A 21 -1.204 -5.204 6.832 1.00 0.00 N ATOM 273 CA ARG A 21 -2.180 -5.268 5.758 1.00 0.00 C ATOM 274 C ARG A 21 -1.473 -5.383 4.405 1.00 0.00 C ATOM 275 O ARG A 21 -0.876 -4.420 3.928 1.00 0.00 O ATOM 276 CB ARG A 21 -3.076 -4.028 5.752 1.00 0.00 C ATOM 277 CG ARG A 21 -3.391 -3.573 7.179 1.00 0.00 C ATOM 278 CD ARG A 21 -4.307 -4.575 7.884 1.00 0.00 C ATOM 279 NE ARG A 21 -5.701 -4.076 7.881 1.00 0.00 N ATOM 280 CZ ARG A 21 -6.678 -4.572 8.652 1.00 0.00 C ATOM 281 NH1 ARG A 21 -6.420 -5.583 9.492 1.00 0.00 N ATOM 282 NH2 ARG A 21 -7.913 -4.056 8.582 1.00 0.00 N ATOM 0 H ARG A 21 -0.357 -4.682 6.609 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.799 -6.149 5.926 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.583 -3.221 5.210 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.004 -4.248 5.223 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.464 -3.463 7.742 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.868 -2.593 7.155 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.257 -5.541 7.382 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.970 -4.730 8.909 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.932 -3.306 7.253 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.480 -5.975 9.545 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.164 -5.961 10.079 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.109 -3.286 7.942 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.657 -4.433 9.169 1.00 0.00 H new ATOM 293 N PRO A 22 -1.566 -6.602 3.810 1.00 0.00 N ATOM 294 CA PRO A 22 -0.943 -6.856 2.522 1.00 0.00 C ATOM 295 C PRO A 22 -1.739 -6.203 1.390 1.00 0.00 C ATOM 296 O PRO A 22 -2.968 -6.228 1.396 1.00 0.00 O ATOM 297 CB PRO A 22 -0.880 -8.370 2.407 1.00 0.00 C ATOM 298 CG PRO A 22 -1.883 -8.908 3.415 1.00 0.00 C ATOM 299 CD PRO A 22 -2.266 -7.768 4.345 1.00 0.00 C ATOM 0 HA PRO A 22 0.054 -6.422 2.444 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.129 -8.695 1.397 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.124 -8.736 2.622 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.764 -9.298 2.906 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.451 -9.733 3.981 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.345 -7.612 4.356 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.963 -7.975 5.371 1.00 0.00 H new ATOM 304 N LEU A 23 -1.004 -5.635 0.445 1.00 0.00 N ATOM 305 CA LEU A 23 -1.626 -4.977 -0.692 1.00 0.00 C ATOM 306 C LEU A 23 -1.026 -5.529 -1.986 1.00 0.00 C ATOM 307 O LEU A 23 0.083 -6.061 -1.983 1.00 0.00 O ATOM 308 CB LEU A 23 -1.510 -3.458 -0.560 1.00 0.00 C ATOM 309 CG LEU A 23 -1.759 -2.883 0.836 1.00 0.00 C ATOM 310 CD1 LEU A 23 -2.961 -3.560 1.499 1.00 0.00 C ATOM 311 CD2 LEU A 23 -0.500 -2.976 1.700 1.00 0.00 C ATOM 0 H LEU A 23 0.016 -5.617 0.443 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.694 -5.191 -0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.511 -3.161 -0.880 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.216 -2.999 -1.251 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.000 -1.825 0.733 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.118 -3.134 2.490 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.851 -3.399 0.890 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.772 -4.630 1.590 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.704 -2.561 2.687 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.204 -4.020 1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.307 -2.414 1.230 1.00 0.00 H new ATOM 322 N CYS A 24 -1.786 -5.386 -3.062 1.00 0.00 N ATOM 323 CA CYS A 24 -1.343 -5.864 -4.361 1.00 0.00 C ATOM 324 C CYS A 24 -1.432 -4.705 -5.356 1.00 0.00 C ATOM 325 O CYS A 24 -2.526 -4.276 -5.718 1.00 0.00 O ATOM 326 CB CYS A 24 -2.154 -7.076 -4.824 1.00 0.00 C ATOM 327 SG CYS A 24 -1.526 -7.887 -6.338 1.00 0.00 S ATOM 0 H CYS A 24 -2.706 -4.946 -3.061 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.310 -6.204 -4.293 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.176 -7.810 -4.018 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.183 -6.762 -4.997 1.00 0.00 H new ATOM 331 N GLY A 25 -0.265 -4.231 -5.767 1.00 0.00 N ATOM 332 CA GLY A 25 -0.196 -3.130 -6.712 1.00 0.00 C ATOM 333 C GLY A 25 -0.495 -3.609 -8.135 1.00 0.00 C ATOM 334 O GLY A 25 -0.165 -4.737 -8.495 1.00 0.00 O ATOM 0 H GLY A 25 0.640 -4.589 -5.463 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.909 -2.357 -6.427 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.795 -2.678 -6.677 1.00 0.00 H new ATOM 338 N SER A 26 -1.114 -2.726 -8.904 1.00 0.00 N ATOM 339 CA SER A 26 -1.460 -3.044 -10.279 1.00 0.00 C ATOM 340 C SER A 26 -0.196 -3.098 -11.138 1.00 0.00 C ATOM 341 O SER A 26 -0.230 -3.575 -12.272 1.00 0.00 O ATOM 342 CB SER A 26 -2.447 -2.023 -10.850 1.00 0.00 C ATOM 343 OG SER A 26 -3.638 -2.641 -11.328 1.00 0.00 O ATOM 0 H SER A 26 -1.385 -1.790 -8.601 1.00 0.00 H new ATOM 0 HA SER A 26 -1.942 -4.021 -10.292 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.701 -1.294 -10.080 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.972 -1.475 -11.663 1.00 0.00 H new ATOM 0 HG SER A 26 -3.729 -3.530 -10.926 1.00 0.00 H new ATOM 348 N ASP A 27 0.892 -2.601 -10.566 1.00 0.00 N ATOM 349 CA ASP A 27 2.165 -2.585 -11.265 1.00 0.00 C ATOM 350 C ASP A 27 2.856 -3.939 -11.087 1.00 0.00 C ATOM 351 O ASP A 27 3.961 -4.146 -11.586 1.00 0.00 O ATOM 352 CB ASP A 27 3.090 -1.505 -10.703 1.00 0.00 C ATOM 353 CG ASP A 27 3.453 -1.670 -9.225 1.00 0.00 C ATOM 354 OD1 ASP A 27 2.581 -1.907 -8.376 1.00 0.00 O ATOM 355 OD2 ASP A 27 4.708 -1.543 -8.954 1.00 0.00 O ATOM 0 H ASP A 27 0.917 -2.206 -9.626 1.00 0.00 H new ATOM 0 HA ASP A 27 1.969 -2.379 -12.317 1.00 0.00 H new ATOM 0 HB2 ASP A 27 4.009 -1.494 -11.289 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.614 -0.534 -10.839 1.00 0.00 H new ATOM 360 N ASN A 28 2.176 -4.826 -10.375 1.00 0.00 N ATOM 361 CA ASN A 28 2.710 -6.153 -10.125 1.00 0.00 C ATOM 362 C ASN A 28 3.651 -6.101 -8.919 1.00 0.00 C ATOM 363 O ASN A 28 4.727 -6.695 -8.940 1.00 0.00 O ATOM 364 CB ASN A 28 3.511 -6.660 -11.326 1.00 0.00 C ATOM 365 CG ASN A 28 3.485 -8.188 -11.396 1.00 0.00 C ATOM 366 OD1 ASN A 28 4.199 -8.880 -10.688 1.00 0.00 O ATOM 367 ND2 ASN A 28 2.627 -8.675 -12.287 1.00 0.00 N ATOM 0 H ASN A 28 1.259 -4.651 -9.963 1.00 0.00 H new ATOM 0 HA ASN A 28 1.871 -6.824 -9.941 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.099 -6.243 -12.245 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.542 -6.313 -11.253 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.537 -9.684 -12.410 1.00 0.00 H new ATOM 0 HD22 ASN A 28 2.059 -8.040 -12.848 1.00 0.00 H new ATOM 373 N LYS A 29 3.209 -5.384 -7.896 1.00 0.00 N ATOM 374 CA LYS A 29 3.998 -5.247 -6.682 1.00 0.00 C ATOM 375 C LYS A 29 3.211 -5.817 -5.501 1.00 0.00 C ATOM 376 O LYS A 29 1.982 -5.779 -5.491 1.00 0.00 O ATOM 377 CB LYS A 29 4.431 -3.792 -6.487 1.00 0.00 C ATOM 378 CG LYS A 29 5.956 -3.666 -6.516 1.00 0.00 C ATOM 379 CD LYS A 29 6.404 -2.312 -5.963 1.00 0.00 C ATOM 380 CE LYS A 29 7.830 -2.388 -5.413 1.00 0.00 C ATOM 381 NZ LYS A 29 8.762 -1.638 -6.284 1.00 0.00 N ATOM 0 H LYS A 29 2.316 -4.892 -7.882 1.00 0.00 H new ATOM 0 HA LYS A 29 4.920 -5.823 -6.759 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.996 -3.171 -7.270 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.050 -3.419 -5.536 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.402 -4.469 -5.929 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.315 -3.782 -7.539 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.354 -1.559 -6.750 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.723 -1.994 -5.174 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.859 -1.980 -4.403 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.145 -3.429 -5.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.725 -1.700 -5.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.747 -2.045 -7.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.470 -0.641 -6.328 1.00 0.00 H new ATOM 391 N THR A 30 3.954 -6.335 -4.533 1.00 0.00 N ATOM 392 CA THR A 30 3.342 -6.913 -3.348 1.00 0.00 C ATOM 393 C THR A 30 3.734 -6.118 -2.102 1.00 0.00 C ATOM 394 O THR A 30 4.901 -5.775 -1.922 1.00 0.00 O ATOM 395 CB THR A 30 3.745 -8.388 -3.280 1.00 0.00 C ATOM 396 OG1 THR A 30 2.903 -9.023 -4.238 1.00 0.00 O ATOM 397 CG2 THR A 30 3.356 -9.040 -1.951 1.00 0.00 C ATOM 0 H THR A 30 4.973 -6.366 -4.545 1.00 0.00 H new ATOM 0 HA THR A 30 2.254 -6.860 -3.399 1.00 0.00 H new ATOM 0 HB THR A 30 4.821 -8.477 -3.427 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.099 -9.983 -4.261 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.664 -10.085 -1.955 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.851 -8.519 -1.131 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.276 -8.981 -1.819 1.00 0.00 H new ATOM 405 N TYR A 31 2.736 -5.846 -1.274 1.00 0.00 N ATOM 406 CA TYR A 31 2.962 -5.097 -0.050 1.00 0.00 C ATOM 407 C TYR A 31 2.457 -5.871 1.168 1.00 0.00 C ATOM 408 O TYR A 31 1.644 -6.784 1.035 1.00 0.00 O ATOM 409 CB TYR A 31 2.152 -3.805 -0.190 1.00 0.00 C ATOM 410 CG TYR A 31 2.380 -3.069 -1.512 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.505 -2.286 -1.680 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.460 -3.186 -2.534 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.719 -1.593 -2.925 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.675 -2.492 -3.777 1.00 0.00 C ATOM 415 CZ TYR A 31 2.793 -1.730 -3.911 1.00 0.00 C ATOM 416 OH TYR A 31 2.996 -1.075 -5.086 1.00 0.00 O ATOM 0 H TYR A 31 1.769 -6.131 -1.427 1.00 0.00 H new ATOM 0 HA TYR A 31 4.026 -4.910 0.094 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.092 -4.041 -0.095 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.405 -3.138 0.634 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.224 -2.193 -0.879 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.580 -3.797 -2.402 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.595 -0.979 -3.072 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.964 -2.575 -4.585 1.00 0.00 H new ATOM 0 HH TYR A 31 3.926 -0.771 -5.135 1.00 0.00 H new ATOM 425 N GLY A 32 2.960 -5.479 2.330 1.00 0.00 N ATOM 426 CA GLY A 32 2.570 -6.125 3.572 1.00 0.00 C ATOM 427 C GLY A 32 1.757 -5.175 4.453 1.00 0.00 C ATOM 428 O GLY A 32 0.959 -5.617 5.277 1.00 0.00 O ATOM 0 H GLY A 32 3.635 -4.722 2.437 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.982 -7.016 3.353 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.459 -6.454 4.110 1.00 0.00 H new ATOM 432 N ASN A 33 1.989 -3.887 4.248 1.00 0.00 N ATOM 433 CA ASN A 33 1.289 -2.869 5.015 1.00 0.00 C ATOM 434 C ASN A 33 0.974 -1.680 4.106 1.00 0.00 C ATOM 435 O ASN A 33 1.503 -1.581 3.000 1.00 0.00 O ATOM 436 CB ASN A 33 2.149 -2.364 6.175 1.00 0.00 C ATOM 437 CG ASN A 33 3.191 -3.408 6.580 1.00 0.00 C ATOM 438 OD1 ASN A 33 4.039 -3.811 5.801 1.00 0.00 O ATOM 439 ND2 ASN A 33 3.080 -3.823 7.839 1.00 0.00 N ATOM 0 H ASN A 33 2.651 -3.524 3.562 1.00 0.00 H new ATOM 0 HA ASN A 33 0.376 -3.313 5.411 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.649 -1.439 5.886 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.513 -2.130 7.029 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.728 -4.520 8.205 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.347 -3.444 8.438 1.00 0.00 H new ATOM 445 N LYS A 34 0.114 -0.804 4.607 1.00 0.00 N ATOM 446 CA LYS A 34 -0.277 0.375 3.854 1.00 0.00 C ATOM 447 C LYS A 34 0.918 1.325 3.745 1.00 0.00 C ATOM 448 O LYS A 34 1.019 2.093 2.790 1.00 0.00 O ATOM 449 CB LYS A 34 -1.519 1.019 4.474 1.00 0.00 C ATOM 450 CG LYS A 34 -2.594 -0.031 4.765 1.00 0.00 C ATOM 451 CD LYS A 34 -3.558 -0.167 3.584 1.00 0.00 C ATOM 452 CE LYS A 34 -4.730 -1.087 3.938 1.00 0.00 C ATOM 453 NZ LYS A 34 -6.014 -0.460 3.555 1.00 0.00 N ATOM 0 H LYS A 34 -0.322 -0.888 5.525 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.561 0.101 2.838 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.246 1.530 5.397 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.918 1.775 3.797 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.123 -0.993 4.968 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.148 0.248 5.661 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.935 0.816 3.302 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -3.026 -0.565 2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.618 -2.042 3.426 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.725 -1.297 5.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.798 -1.097 3.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.126 0.440 4.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.022 -0.282 2.530 1.00 0.00 H new ATOM 463 N CYS A 35 1.793 1.240 4.736 1.00 0.00 N ATOM 464 CA CYS A 35 2.976 2.082 4.762 1.00 0.00 C ATOM 465 C CYS A 35 3.925 1.613 3.657 1.00 0.00 C ATOM 466 O CYS A 35 4.596 2.426 3.024 1.00 0.00 O ATOM 467 CB CYS A 35 3.650 2.067 6.137 1.00 0.00 C ATOM 468 SG CYS A 35 2.568 2.556 7.528 1.00 0.00 S ATOM 0 H CYS A 35 1.706 0.601 5.526 1.00 0.00 H new ATOM 0 HA CYS A 35 2.692 3.118 4.579 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.032 1.064 6.328 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.510 2.736 6.112 1.00 0.00 H new ATOM 472 N ASN A 36 3.949 0.303 3.458 1.00 0.00 N ATOM 473 CA ASN A 36 4.803 -0.283 2.440 1.00 0.00 C ATOM 474 C ASN A 36 4.302 0.136 1.057 1.00 0.00 C ATOM 475 O ASN A 36 5.094 0.510 0.192 1.00 0.00 O ATOM 476 CB ASN A 36 4.775 -1.811 2.511 1.00 0.00 C ATOM 477 CG ASN A 36 6.193 -2.384 2.549 1.00 0.00 C ATOM 478 OD1 ASN A 36 6.943 -2.193 3.492 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.518 -3.097 1.474 1.00 0.00 N ATOM 0 H ASN A 36 3.391 -0.369 3.985 1.00 0.00 H new ATOM 0 HA ASN A 36 5.821 0.067 2.611 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.227 -2.127 3.399 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.241 -2.209 1.648 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.442 -3.522 1.405 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.843 -3.218 0.719 1.00 0.00 H new ATOM 485 N PHE A 37 2.990 0.058 0.889 1.00 0.00 N ATOM 486 CA PHE A 37 2.373 0.424 -0.375 1.00 0.00 C ATOM 487 C PHE A 37 2.500 1.927 -0.631 1.00 0.00 C ATOM 488 O PHE A 37 2.805 2.347 -1.747 1.00 0.00 O ATOM 489 CB PHE A 37 0.892 0.059 -0.272 1.00 0.00 C ATOM 490 CG PHE A 37 0.069 0.447 -1.501 1.00 0.00 C ATOM 491 CD1 PHE A 37 -0.201 1.756 -1.755 1.00 0.00 C ATOM 492 CD2 PHE A 37 -0.393 -0.517 -2.343 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.965 2.116 -2.896 1.00 0.00 C ATOM 494 CE2 PHE A 37 -1.157 -0.157 -3.483 1.00 0.00 C ATOM 495 CZ PHE A 37 -1.427 1.152 -3.737 1.00 0.00 C ATOM 0 H PHE A 37 2.337 -0.253 1.608 1.00 0.00 H new ATOM 0 HA PHE A 37 2.864 -0.100 -1.195 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.803 -1.016 -0.113 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.468 0.547 0.605 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.166 2.522 -1.088 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.178 -1.556 -2.143 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.179 3.155 -3.096 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.525 -0.923 -4.150 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.008 1.425 -4.606 1.00 0.00 H new ATOM 504 N CYS A 38 2.262 2.697 0.420 1.00 0.00 N ATOM 505 CA CYS A 38 2.345 4.144 0.323 1.00 0.00 C ATOM 506 C CYS A 38 3.810 4.528 0.103 1.00 0.00 C ATOM 507 O CYS A 38 4.102 5.556 -0.504 1.00 0.00 O ATOM 508 CB CYS A 38 1.754 4.829 1.557 1.00 0.00 C ATOM 509 SG CYS A 38 1.680 6.655 1.459 1.00 0.00 S ATOM 0 H CYS A 38 2.011 2.346 1.344 1.00 0.00 H new ATOM 0 HA CYS A 38 1.749 4.489 -0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.746 4.447 1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.346 4.550 2.429 1.00 0.00 H new ATOM 513 N ASN A 39 4.692 3.678 0.609 1.00 0.00 N ATOM 514 CA ASN A 39 6.120 3.915 0.476 1.00 0.00 C ATOM 515 C ASN A 39 6.499 3.900 -1.006 1.00 0.00 C ATOM 516 O ASN A 39 7.235 4.769 -1.472 1.00 0.00 O ATOM 517 CB ASN A 39 6.927 2.823 1.181 1.00 0.00 C ATOM 518 CG ASN A 39 8.426 3.129 1.129 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.046 3.146 0.078 1.00 0.00 O ATOM 520 ND2 ASN A 39 8.970 3.369 2.319 1.00 0.00 N ATOM 0 H ASN A 39 4.446 2.825 1.111 1.00 0.00 H new ATOM 0 HA ASN A 39 6.346 4.880 0.929 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.605 2.741 2.219 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.732 1.860 0.709 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.965 3.584 2.391 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.393 3.338 3.159 1.00 0.00 H new ATOM 526 N ALA A 40 5.977 2.904 -1.708 1.00 0.00 N ATOM 527 CA ALA A 40 6.252 2.765 -3.128 1.00 0.00 C ATOM 528 C ALA A 40 5.484 3.841 -3.899 1.00 0.00 C ATOM 529 O ALA A 40 5.986 4.379 -4.885 1.00 0.00 O ATOM 530 CB ALA A 40 5.888 1.350 -3.581 1.00 0.00 C ATOM 0 H ALA A 40 5.365 2.186 -1.320 1.00 0.00 H new ATOM 0 HA ALA A 40 7.313 2.909 -3.331 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.094 1.245 -4.646 1.00 0.00 H new ATOM 0 HB2 ALA A 40 6.481 0.625 -3.023 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.829 1.170 -3.397 1.00 0.00 H new ATOM 536 N VAL A 41 4.281 4.121 -3.421 1.00 0.00 N ATOM 537 CA VAL A 41 3.440 5.123 -4.053 1.00 0.00 C ATOM 538 C VAL A 41 4.199 6.449 -4.124 1.00 0.00 C ATOM 539 O VAL A 41 4.242 7.089 -5.173 1.00 0.00 O ATOM 540 CB VAL A 41 2.109 5.235 -3.306 1.00 0.00 C ATOM 541 CG1 VAL A 41 1.364 6.512 -3.701 1.00 0.00 C ATOM 542 CG2 VAL A 41 1.241 3.997 -3.545 1.00 0.00 C ATOM 0 H VAL A 41 3.868 3.672 -2.604 1.00 0.00 H new ATOM 0 HA VAL A 41 3.200 4.831 -5.075 1.00 0.00 H new ATOM 0 HB VAL A 41 2.327 5.291 -2.239 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.422 6.567 -3.156 1.00 0.00 H new ATOM 0 HG12 VAL A 41 1.976 7.380 -3.457 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.163 6.499 -4.772 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.301 4.102 -3.003 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.036 3.896 -4.611 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.767 3.110 -3.191 1.00 0.00 H new ATOM 552 N VAL A 42 4.778 6.824 -2.993 1.00 0.00 N ATOM 553 CA VAL A 42 5.533 8.063 -2.913 1.00 0.00 C ATOM 554 C VAL A 42 6.741 7.980 -3.850 1.00 0.00 C ATOM 555 O VAL A 42 7.106 8.968 -4.487 1.00 0.00 O ATOM 556 CB VAL A 42 5.923 8.346 -1.461 1.00 0.00 C ATOM 557 CG1 VAL A 42 6.575 9.723 -1.327 1.00 0.00 C ATOM 558 CG2 VAL A 42 4.711 8.221 -0.534 1.00 0.00 C ATOM 0 H VAL A 42 4.740 6.291 -2.124 1.00 0.00 H new ATOM 0 HA VAL A 42 4.922 8.904 -3.242 1.00 0.00 H new ATOM 0 HB VAL A 42 6.656 7.598 -1.159 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.843 9.899 -0.285 1.00 0.00 H new ATOM 0 HG12 VAL A 42 7.473 9.762 -1.944 1.00 0.00 H new ATOM 0 HG13 VAL A 42 5.875 10.491 -1.657 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.015 8.427 0.492 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.946 8.936 -0.836 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.307 7.210 -0.597 1.00 0.00 H new ATOM 568 N GLU A 43 7.327 6.793 -3.905 1.00 0.00 N ATOM 569 CA GLU A 43 8.485 6.570 -4.754 1.00 0.00 C ATOM 570 C GLU A 43 8.055 6.447 -6.217 1.00 0.00 C ATOM 571 O GLU A 43 8.879 6.570 -7.121 1.00 0.00 O ATOM 572 CB GLU A 43 9.262 5.330 -4.305 1.00 0.00 C ATOM 573 CG GLU A 43 10.761 5.501 -4.559 1.00 0.00 C ATOM 574 CD GLU A 43 11.467 4.144 -4.602 1.00 0.00 C ATOM 575 OE1 GLU A 43 10.988 3.176 -3.995 1.00 0.00 O ATOM 576 OE2 GLU A 43 12.551 4.117 -5.300 1.00 0.00 O ATOM 0 H GLU A 43 7.022 5.976 -3.376 1.00 0.00 H new ATOM 0 HA GLU A 43 9.150 7.429 -4.662 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.087 5.151 -3.244 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.896 4.454 -4.840 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.916 6.026 -5.501 1.00 0.00 H new ATOM 0 HG3 GLU A 43 11.199 6.118 -3.774 1.00 0.00 H new ATOM 582 N SER A 44 6.765 6.208 -6.404 1.00 0.00 N ATOM 583 CA SER A 44 6.216 6.068 -7.742 1.00 0.00 C ATOM 584 C SER A 44 5.584 7.388 -8.188 1.00 0.00 C ATOM 585 O SER A 44 4.859 7.428 -9.181 1.00 0.00 O ATOM 586 CB SER A 44 5.185 4.940 -7.798 1.00 0.00 C ATOM 587 OG SER A 44 5.785 3.684 -8.106 1.00 0.00 O ATOM 0 H SER A 44 6.084 6.108 -5.651 1.00 0.00 H new ATOM 0 HA SER A 44 7.029 5.814 -8.422 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.671 4.871 -6.840 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.430 5.175 -8.549 1.00 0.00 H new ATOM 0 HG SER A 44 5.095 2.989 -8.131 1.00 0.00 H new ATOM 592 N ASN A 45 5.880 8.435 -7.433 1.00 0.00 N ATOM 593 CA ASN A 45 5.349 9.753 -7.738 1.00 0.00 C ATOM 594 C ASN A 45 3.833 9.746 -7.536 1.00 0.00 C ATOM 595 O ASN A 45 3.149 10.696 -7.914 1.00 0.00 O ATOM 596 CB ASN A 45 5.632 10.137 -9.192 1.00 0.00 C ATOM 597 CG ASN A 45 6.605 11.314 -9.269 1.00 0.00 C ATOM 598 OD1 ASN A 45 7.457 11.505 -8.418 1.00 0.00 O ATOM 599 ND2 ASN A 45 6.431 12.091 -10.335 1.00 0.00 N ATOM 0 H ASN A 45 6.481 8.398 -6.610 1.00 0.00 H new ATOM 0 HA ASN A 45 5.829 10.473 -7.075 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.048 9.281 -9.723 1.00 0.00 H new ATOM 0 HB3 ASN A 45 4.699 10.399 -9.691 1.00 0.00 H new ATOM 0 HD21 ASN A 45 7.031 12.904 -10.477 1.00 0.00 H new ATOM 0 HD22 ASN A 45 5.698 11.874 -11.010 1.00 0.00 H new ATOM 605 N GLY A 46 3.351 8.665 -6.940 1.00 0.00 N ATOM 606 CA GLY A 46 1.929 8.522 -6.684 1.00 0.00 C ATOM 607 C GLY A 46 1.223 7.850 -7.864 1.00 0.00 C ATOM 608 O GLY A 46 0.000 7.915 -7.979 1.00 0.00 O ATOM 0 H GLY A 46 3.921 7.879 -6.627 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.776 7.932 -5.780 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.488 9.502 -6.503 1.00 0.00 H new ATOM 612 N THR A 47 2.025 7.220 -8.710 1.00 0.00 N ATOM 613 CA THR A 47 1.493 6.537 -9.878 1.00 0.00 C ATOM 614 C THR A 47 1.106 5.100 -9.523 1.00 0.00 C ATOM 615 O THR A 47 0.190 4.535 -10.119 1.00 0.00 O ATOM 616 CB THR A 47 2.534 6.628 -10.995 1.00 0.00 C ATOM 617 OG1 THR A 47 2.625 8.023 -11.272 1.00 0.00 O ATOM 618 CG2 THR A 47 2.040 6.018 -12.307 1.00 0.00 C ATOM 0 H THR A 47 3.039 7.168 -8.610 1.00 0.00 H new ATOM 0 HA THR A 47 0.577 7.010 -10.230 1.00 0.00 H new ATOM 0 HB THR A 47 3.447 6.122 -10.682 1.00 0.00 H new ATOM 0 HG1 THR A 47 3.281 8.173 -11.985 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.817 6.109 -13.066 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.805 4.965 -12.153 1.00 0.00 H new ATOM 0 HG23 THR A 47 1.145 6.545 -12.639 1.00 0.00 H new ATOM 626 N LEU A 48 1.824 4.549 -8.555 1.00 0.00 N ATOM 627 CA LEU A 48 1.568 3.188 -8.115 1.00 0.00 C ATOM 628 C LEU A 48 0.058 2.937 -8.102 1.00 0.00 C ATOM 629 O LEU A 48 -0.712 3.784 -7.649 1.00 0.00 O ATOM 630 CB LEU A 48 2.247 2.924 -6.770 1.00 0.00 C ATOM 631 CG LEU A 48 2.345 1.456 -6.346 1.00 0.00 C ATOM 632 CD1 LEU A 48 1.029 0.971 -5.737 1.00 0.00 C ATOM 633 CD2 LEU A 48 2.795 0.577 -7.515 1.00 0.00 C ATOM 0 H LEU A 48 2.583 5.021 -8.063 1.00 0.00 H new ATOM 0 HA LEU A 48 2.005 2.473 -8.812 1.00 0.00 H new ATOM 0 HB2 LEU A 48 3.254 3.340 -6.806 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.704 3.469 -5.998 1.00 0.00 H new ATOM 0 HG LEU A 48 3.106 1.375 -5.570 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.127 -0.075 -5.445 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.791 1.572 -4.860 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.230 1.069 -6.472 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.857 -0.461 -7.187 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.075 0.658 -8.329 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.774 0.907 -7.862 1.00 0.00 H new ATOM 644 N THR A 49 -0.320 1.770 -8.603 1.00 0.00 N ATOM 645 CA THR A 49 -1.723 1.398 -8.655 1.00 0.00 C ATOM 646 C THR A 49 -2.011 0.266 -7.666 1.00 0.00 C ATOM 647 O THR A 49 -1.088 -0.339 -7.124 1.00 0.00 O ATOM 648 CB THR A 49 -2.065 1.040 -10.103 1.00 0.00 C ATOM 649 OG1 THR A 49 -1.056 0.107 -10.477 1.00 0.00 O ATOM 650 CG2 THR A 49 -1.859 2.216 -11.061 1.00 0.00 C ATOM 0 H THR A 49 0.321 1.070 -8.976 1.00 0.00 H new ATOM 0 HA THR A 49 -2.363 2.226 -8.350 1.00 0.00 H new ATOM 0 HB THR A 49 -3.100 0.703 -10.159 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.772 0.284 -11.398 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.116 1.909 -12.075 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.498 3.046 -10.761 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.816 2.532 -11.031 1.00 0.00 H new ATOM 658 N LEU A 50 -3.296 0.015 -7.461 1.00 0.00 N ATOM 659 CA LEU A 50 -3.717 -1.033 -6.547 1.00 0.00 C ATOM 660 C LEU A 50 -4.615 -2.022 -7.291 1.00 0.00 C ATOM 661 O LEU A 50 -5.797 -1.754 -7.505 1.00 0.00 O ATOM 662 CB LEU A 50 -4.368 -0.428 -5.301 1.00 0.00 C ATOM 663 CG LEU A 50 -4.775 -1.418 -4.209 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.548 -2.108 -3.608 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.628 -0.734 -3.139 1.00 0.00 C ATOM 0 H LEU A 50 -4.059 0.519 -7.912 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.854 -1.594 -6.187 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.676 0.295 -4.869 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -5.255 0.125 -5.611 1.00 0.00 H new ATOM 0 HG LEU A 50 -5.390 -2.194 -4.665 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.866 -2.807 -2.834 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.016 -2.650 -4.390 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.887 -1.359 -3.171 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.904 -1.460 -2.374 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.058 0.075 -2.682 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.530 -0.329 -3.597 1.00 0.00 H new ATOM 676 N SER A 51 -4.022 -3.146 -7.665 1.00 0.00 N ATOM 677 CA SER A 51 -4.755 -4.177 -8.381 1.00 0.00 C ATOM 678 C SER A 51 -5.844 -4.764 -7.482 1.00 0.00 C ATOM 679 O SER A 51 -6.937 -5.079 -7.950 1.00 0.00 O ATOM 680 CB SER A 51 -3.815 -5.282 -8.868 1.00 0.00 C ATOM 681 OG SER A 51 -3.897 -5.469 -10.279 1.00 0.00 O ATOM 0 H SER A 51 -3.042 -3.366 -7.486 1.00 0.00 H new ATOM 0 HA SER A 51 -5.221 -3.722 -9.255 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.790 -5.033 -8.594 1.00 0.00 H new ATOM 0 HB3 SER A 51 -4.061 -6.216 -8.363 1.00 0.00 H new ATOM 0 HG SER A 51 -3.281 -6.181 -10.551 1.00 0.00 H new ATOM 686 N HIS A 52 -5.508 -4.896 -6.207 1.00 0.00 N ATOM 687 CA HIS A 52 -6.444 -5.440 -5.239 1.00 0.00 C ATOM 688 C HIS A 52 -5.831 -5.374 -3.839 1.00 0.00 C ATOM 689 O HIS A 52 -4.698 -4.922 -3.673 1.00 0.00 O ATOM 690 CB HIS A 52 -6.871 -6.856 -5.633 1.00 0.00 C ATOM 691 CG HIS A 52 -5.786 -7.892 -5.470 1.00 0.00 C ATOM 692 ND1 HIS A 52 -5.681 -8.699 -4.350 1.00 0.00 N ATOM 693 CD2 HIS A 52 -4.761 -8.247 -6.297 1.00 0.00 C ATOM 694 CE1 HIS A 52 -4.635 -9.498 -4.506 1.00 0.00 C ATOM 695 NE2 HIS A 52 -4.066 -9.215 -5.714 1.00 0.00 N ATOM 0 H HIS A 52 -4.600 -4.635 -5.822 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.353 -4.838 -5.229 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.730 -7.147 -5.029 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.200 -6.849 -6.672 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -6.303 -8.682 -3.542 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.551 -7.813 -7.263 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.293 -10.242 -3.802 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.242 -9.672 -6.104 1.00 0.00 H new ATOM 703 N PHE A 53 -6.605 -5.832 -2.866 1.00 0.00 N ATOM 704 CA PHE A 53 -6.152 -5.830 -1.486 1.00 0.00 C ATOM 705 C PHE A 53 -5.441 -7.140 -1.140 1.00 0.00 C ATOM 706 O PHE A 53 -5.391 -8.058 -1.958 1.00 0.00 O ATOM 707 CB PHE A 53 -7.397 -5.693 -0.606 1.00 0.00 C ATOM 708 CG PHE A 53 -7.741 -4.248 -0.236 1.00 0.00 C ATOM 709 CD1 PHE A 53 -8.045 -3.351 -1.211 1.00 0.00 C ATOM 710 CD2 PHE A 53 -7.741 -3.863 1.068 1.00 0.00 C ATOM 711 CE1 PHE A 53 -8.365 -2.010 -0.867 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.060 -2.523 1.412 1.00 0.00 C ATOM 713 CZ PHE A 53 -8.364 -1.625 0.437 1.00 0.00 C ATOM 0 H PHE A 53 -7.543 -6.207 -3.006 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.449 -5.012 -1.327 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.247 -6.137 -1.125 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.248 -6.266 0.309 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.043 -3.657 -2.247 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.498 -4.576 1.842 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.609 -1.297 -1.641 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.061 -2.217 2.448 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.605 -0.605 0.699 1.00 0.00 H new ATOM 722 N GLY A 54 -4.909 -7.185 0.072 1.00 0.00 N ATOM 723 CA GLY A 54 -4.202 -8.368 0.536 1.00 0.00 C ATOM 724 C GLY A 54 -2.883 -8.550 -0.218 1.00 0.00 C ATOM 725 O GLY A 54 -2.352 -7.596 -0.786 1.00 0.00 O ATOM 0 H GLY A 54 -4.953 -6.422 0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.005 -8.283 1.605 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.829 -9.249 0.397 1.00 0.00 H new ATOM 729 N LYS A 55 -2.392 -9.780 -0.201 1.00 0.00 N ATOM 730 CA LYS A 55 -1.146 -10.099 -0.876 1.00 0.00 C ATOM 731 C LYS A 55 -1.439 -10.463 -2.332 1.00 0.00 C ATOM 732 O LYS A 55 -2.537 -10.914 -2.655 1.00 0.00 O ATOM 733 CB LYS A 55 -0.386 -11.185 -0.111 1.00 0.00 C ATOM 734 CG LYS A 55 -1.172 -12.497 -0.094 1.00 0.00 C ATOM 735 CD LYS A 55 -0.580 -13.504 -1.081 1.00 0.00 C ATOM 736 CE LYS A 55 -1.669 -14.095 -1.981 1.00 0.00 C ATOM 737 NZ LYS A 55 -2.290 -15.273 -1.337 1.00 0.00 N ATOM 0 H LYS A 55 -2.835 -10.569 0.270 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.487 -9.231 -0.891 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.588 -11.346 -0.573 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.202 -10.854 0.911 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.161 -12.918 0.911 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.214 -12.304 -0.347 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.178 -13.016 -1.694 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.081 -14.304 -0.534 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.430 -13.341 -2.185 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.240 -14.382 -2.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.026 -15.662 -1.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.564 -15.998 -1.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.717 -14.989 -0.432 1.00 0.00 H new ATOM 747 N CYS A 56 -0.437 -10.254 -3.174 1.00 0.00 N ATOM 748 CA CYS A 56 -0.573 -10.555 -4.588 1.00 0.00 C ATOM 749 C CYS A 56 -0.467 -12.070 -4.771 1.00 0.00 C ATOM 750 O CYS A 56 0.598 -12.651 -4.563 1.00 0.00 O ATOM 751 CB CYS A 56 0.464 -9.805 -5.429 1.00 0.00 C ATOM 752 SG CYS A 56 -0.127 -9.267 -7.075 1.00 0.00 S ATOM 0 H CYS A 56 0.472 -9.880 -2.903 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.546 -10.215 -4.941 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.796 -8.928 -4.873 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.335 -10.446 -5.563 1.00 0.00 H new