USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 225 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= -0.031 X(o=-0.031,f=0) USER MOD Single : A 15 TYR OH : rot -116:sc= 0.0823 USER MOD Single : A 24 THR OG1 : rot 180:sc=-0.00131 USER MOD Single : A 29 ASN : amide:sc= -1.88! C(o=-1.9!,f=-3.2!) USER MOD Single : A 33 THR OG1 : rot 70:sc= 0.456 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -54:sc= 0.732 USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -5.728 5.709 2.500 1.00 0.00 N ATOM 23 CA CYS A 3 -4.584 4.815 2.321 1.00 0.00 C ATOM 24 C CYS A 3 -4.899 3.412 2.840 1.00 0.00 C ATOM 25 O CYS A 3 -5.755 3.246 3.715 1.00 0.00 O ATOM 26 CB CYS A 3 -3.353 5.381 3.036 1.00 0.00 C ATOM 27 SG CYS A 3 -3.553 5.567 4.838 1.00 0.00 S ATOM 0 HA CYS A 3 -4.372 4.743 1.254 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.502 4.728 2.842 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.113 6.354 2.606 1.00 0.00 H new ATOM 32 N ALA A 4 -4.197 2.410 2.295 1.00 0.00 N ATOM 33 CA ALA A 4 -4.393 1.013 2.691 1.00 0.00 C ATOM 34 C ALA A 4 -3.437 0.605 3.806 1.00 0.00 C ATOM 35 O ALA A 4 -2.325 1.133 3.905 1.00 0.00 O ATOM 36 CB ALA A 4 -4.210 0.096 1.491 1.00 0.00 C ATOM 0 H ALA A 4 -3.486 2.544 1.576 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.411 0.917 3.069 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.358 -0.939 1.798 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.938 0.354 0.722 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.203 0.215 1.092 1.00 0.00 H new ATOM 42 N PHE A 5 -3.885 -0.340 4.641 1.00 0.00 N ATOM 43 CA PHE A 5 -3.077 -0.845 5.753 1.00 0.00 C ATOM 44 C PHE A 5 -2.397 -2.171 5.377 1.00 0.00 C ATOM 45 O PHE A 5 -2.682 -2.748 4.324 1.00 0.00 O ATOM 46 CB PHE A 5 -3.928 -0.996 7.038 1.00 0.00 C ATOM 47 CG PHE A 5 -5.246 -1.717 6.869 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.296 -3.101 6.786 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.433 -1.004 6.805 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.503 -3.758 6.639 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.643 -1.656 6.661 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.678 -3.034 6.577 1.00 0.00 C ATOM 0 H PHE A 5 -4.807 -0.771 4.565 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.295 -0.114 5.960 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.337 -1.528 7.783 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.127 -0.002 7.439 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.381 -3.672 6.837 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.412 0.074 6.868 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.528 -4.836 6.573 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.561 -1.088 6.614 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.623 -3.545 6.463 1.00 0.00 H new ATOM 62 N GLU A 6 -1.498 -2.642 6.256 1.00 0.00 N ATOM 63 CA GLU A 6 -0.742 -3.890 6.050 1.00 0.00 C ATOM 64 C GLU A 6 -1.660 -5.113 5.905 1.00 0.00 C ATOM 65 O GLU A 6 -2.542 -5.341 6.740 1.00 0.00 O ATOM 66 CB GLU A 6 0.220 -4.105 7.227 1.00 0.00 C ATOM 67 CG GLU A 6 1.448 -4.945 6.891 1.00 0.00 C ATOM 68 CD GLU A 6 2.298 -5.243 8.110 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.969 -4.315 8.608 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.291 -6.405 8.570 1.00 0.00 O ATOM 0 H GLU A 6 -1.274 -2.168 7.131 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.186 -3.787 5.118 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.549 -3.133 7.594 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.323 -4.586 8.041 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.129 -5.883 6.436 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.052 -4.420 6.150 1.00 0.00 H new ATOM 77 N GLY A 7 -1.435 -5.883 4.833 1.00 0.00 N ATOM 78 CA GLY A 7 -2.219 -7.089 4.589 1.00 0.00 C ATOM 79 C GLY A 7 -3.184 -6.986 3.415 1.00 0.00 C ATOM 80 O GLY A 7 -3.599 -8.016 2.875 1.00 0.00 O ATOM 0 H GLY A 7 -0.722 -5.691 4.129 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.537 -7.921 4.411 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.785 -7.328 5.489 1.00 0.00 H new ATOM 84 N GLU A 8 -3.543 -5.758 3.017 1.00 0.00 N ATOM 85 CA GLU A 8 -4.481 -5.556 1.906 1.00 0.00 C ATOM 86 C GLU A 8 -3.770 -5.031 0.644 1.00 0.00 C ATOM 87 O GLU A 8 -2.558 -4.782 0.659 1.00 0.00 O ATOM 88 CB GLU A 8 -5.642 -4.622 2.331 1.00 0.00 C ATOM 89 CG GLU A 8 -5.232 -3.200 2.707 1.00 0.00 C ATOM 90 CD GLU A 8 -6.407 -2.243 2.722 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.720 -1.669 1.657 1.00 0.00 O ATOM 92 OE2 GLU A 8 -7.017 -2.069 3.796 1.00 0.00 O ATOM 0 H GLU A 8 -3.201 -4.897 3.444 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.904 -6.527 1.650 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.362 -4.571 1.515 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.155 -5.071 3.181 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.762 -3.209 3.690 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.484 -2.842 1.999 1.00 0.00 H new ATOM 99 N SER A 9 -4.548 -4.870 -0.439 1.00 0.00 N ATOM 100 CA SER A 9 -4.035 -4.383 -1.720 1.00 0.00 C ATOM 101 C SER A 9 -4.153 -2.864 -1.817 1.00 0.00 C ATOM 102 O SER A 9 -5.106 -2.273 -1.301 1.00 0.00 O ATOM 103 CB SER A 9 -4.791 -5.039 -2.877 1.00 0.00 C ATOM 104 OG SER A 9 -4.645 -6.448 -2.848 1.00 0.00 O ATOM 0 H SER A 9 -5.547 -5.075 -0.446 1.00 0.00 H new ATOM 0 HA SER A 9 -2.980 -4.650 -1.784 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.848 -4.779 -2.819 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.419 -4.651 -3.825 1.00 0.00 H new ATOM 0 HG SER A 9 -5.139 -6.844 -3.596 1.00 0.00 H new ATOM 110 N CYS A 10 -3.173 -2.248 -2.485 1.00 0.00 N ATOM 111 CA CYS A 10 -3.131 -0.797 -2.664 1.00 0.00 C ATOM 112 C CYS A 10 -2.806 -0.435 -4.112 1.00 0.00 C ATOM 113 O CYS A 10 -1.837 -0.947 -4.684 1.00 0.00 O ATOM 114 CB CYS A 10 -2.091 -0.182 -1.719 1.00 0.00 C ATOM 115 SG CYS A 10 -0.507 -1.087 -1.675 1.00 0.00 S ATOM 0 H CYS A 10 -2.390 -2.741 -2.915 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.115 -0.393 -2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.902 0.848 -2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.506 -0.146 -0.712 1.00 0.00 H new ATOM 120 N ASN A 11 -3.631 0.442 -4.696 1.00 0.00 N ATOM 121 CA ASN A 11 -3.445 0.894 -6.076 1.00 0.00 C ATOM 122 C ASN A 11 -2.780 2.266 -6.112 1.00 0.00 C ATOM 123 O ASN A 11 -3.331 3.250 -5.607 1.00 0.00 O ATOM 124 CB ASN A 11 -4.785 0.935 -6.817 1.00 0.00 C ATOM 125 CG ASN A 11 -5.056 -0.340 -7.589 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.686 -1.267 -7.080 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.574 -0.392 -8.825 1.00 0.00 N ATOM 0 H ASN A 11 -4.439 0.854 -4.229 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.792 0.181 -6.579 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.589 1.100 -6.100 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.792 1.781 -7.504 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.720 -1.225 -9.395 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.058 0.401 -9.205 1.00 0.00 H new ATOM 134 N VAL A 12 -1.602 2.327 -6.751 1.00 0.00 N ATOM 135 CA VAL A 12 -0.811 3.573 -6.857 1.00 0.00 C ATOM 136 C VAL A 12 -1.432 4.602 -7.831 1.00 0.00 C ATOM 137 O VAL A 12 -0.800 5.613 -8.160 1.00 0.00 O ATOM 138 CB VAL A 12 0.671 3.284 -7.270 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.391 2.486 -6.190 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.769 2.557 -8.615 1.00 0.00 C ATOM 0 H VAL A 12 -1.169 1.524 -7.207 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.824 4.012 -5.859 1.00 0.00 H new ATOM 0 HB VAL A 12 1.159 4.252 -7.383 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.419 2.298 -6.501 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.391 3.052 -5.259 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.879 1.536 -6.037 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.817 2.379 -8.857 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.244 1.604 -8.552 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.315 3.170 -9.394 1.00 0.00 H new ATOM 150 N GLN A 13 -2.669 4.342 -8.266 1.00 0.00 N ATOM 151 CA GLN A 13 -3.365 5.225 -9.200 1.00 0.00 C ATOM 152 C GLN A 13 -4.433 6.069 -8.491 1.00 0.00 C ATOM 153 O GLN A 13 -4.727 7.186 -8.928 1.00 0.00 O ATOM 154 CB GLN A 13 -4.003 4.387 -10.321 1.00 0.00 C ATOM 155 CG GLN A 13 -4.186 5.130 -11.644 1.00 0.00 C ATOM 156 CD GLN A 13 -2.902 5.240 -12.447 1.00 0.00 C ATOM 157 OE1 GLN A 13 -2.590 4.373 -13.263 1.00 0.00 O ATOM 158 NE2 GLN A 13 -2.150 6.310 -12.217 1.00 0.00 N ATOM 0 H GLN A 13 -3.208 3.524 -7.984 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.636 5.913 -9.628 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.384 3.507 -10.496 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.976 4.031 -9.982 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.939 4.616 -12.242 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.568 6.131 -11.442 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.447 7.004 -11.531 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.275 6.438 -12.726 1.00 0.00 H new ATOM 167 N PHE A 14 -5.007 5.532 -7.400 1.00 0.00 N ATOM 168 CA PHE A 14 -6.066 6.232 -6.646 1.00 0.00 C ATOM 169 C PHE A 14 -6.066 5.880 -5.152 1.00 0.00 C ATOM 170 O PHE A 14 -6.509 6.691 -4.333 1.00 0.00 O ATOM 171 CB PHE A 14 -7.459 5.923 -7.241 1.00 0.00 C ATOM 172 CG PHE A 14 -7.601 4.516 -7.759 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.993 3.487 -6.920 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.311 4.225 -9.081 1.00 0.00 C ATOM 175 CE1 PHE A 14 -8.092 2.193 -7.390 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.414 2.935 -9.559 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.802 1.917 -8.711 1.00 0.00 C ATOM 0 H PHE A 14 -4.758 4.619 -7.020 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.849 7.296 -6.738 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.217 6.097 -6.477 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.660 6.621 -8.054 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.224 3.699 -5.886 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.000 5.017 -9.746 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.396 1.398 -6.725 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.192 2.722 -10.594 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.879 0.905 -9.081 1.00 0.00 H new ATOM 187 N TYR A 15 -5.575 4.683 -4.798 1.00 0.00 N ATOM 188 CA TYR A 15 -5.561 4.246 -3.398 1.00 0.00 C ATOM 189 C TYR A 15 -4.145 3.825 -2.945 1.00 0.00 C ATOM 190 O TYR A 15 -3.778 2.649 -3.062 1.00 0.00 O ATOM 191 CB TYR A 15 -6.567 3.098 -3.202 1.00 0.00 C ATOM 192 CG TYR A 15 -7.062 2.935 -1.778 1.00 0.00 C ATOM 193 CD1 TYR A 15 -8.092 3.728 -1.283 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.503 1.986 -0.932 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.548 3.581 0.013 1.00 0.00 C ATOM 196 CE2 TYR A 15 -6.954 1.832 0.365 1.00 0.00 C ATOM 197 CZ TYR A 15 -7.976 2.631 0.833 1.00 0.00 C ATOM 198 OH TYR A 15 -8.427 2.480 2.124 1.00 0.00 O ATOM 0 H TYR A 15 -5.186 4.008 -5.456 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.857 5.089 -2.773 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.424 3.267 -3.854 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.102 2.165 -3.521 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.543 4.472 -1.923 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.702 1.358 -1.294 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.348 4.206 0.382 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.508 1.089 1.010 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.706 2.700 2.750 1.00 0.00 H new ATOM 208 N PRO A 16 -3.310 4.784 -2.435 1.00 0.00 N ATOM 209 CA PRO A 16 -1.946 4.472 -1.964 1.00 0.00 C ATOM 210 C PRO A 16 -1.934 3.811 -0.573 1.00 0.00 C ATOM 211 O PRO A 16 -2.988 3.656 0.051 1.00 0.00 O ATOM 212 CB PRO A 16 -1.269 5.850 -1.931 1.00 0.00 C ATOM 213 CG PRO A 16 -2.368 6.836 -1.711 1.00 0.00 C ATOM 214 CD PRO A 16 -3.616 6.236 -2.310 1.00 0.00 C ATOM 0 HA PRO A 16 -1.442 3.751 -2.607 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.529 5.904 -1.132 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.744 6.051 -2.865 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.505 7.032 -0.648 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.132 7.790 -2.183 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.483 6.405 -1.672 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.843 6.679 -3.280 1.00 0.00 H new ATOM 222 N CYS A 17 -0.738 3.422 -0.104 1.00 0.00 N ATOM 223 CA CYS A 17 -0.580 2.783 1.207 1.00 0.00 C ATOM 224 C CYS A 17 -0.383 3.835 2.307 1.00 0.00 C ATOM 225 O CYS A 17 -0.031 4.982 2.016 1.00 0.00 O ATOM 226 CB CYS A 17 0.603 1.810 1.180 1.00 0.00 C ATOM 227 SG CYS A 17 0.561 0.550 2.497 1.00 0.00 S ATOM 0 H CYS A 17 0.135 3.541 -0.617 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.490 2.226 1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.625 1.308 0.213 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.529 2.378 1.265 1.00 0.00 H new ATOM 232 N CYS A 18 -0.611 3.432 3.568 1.00 0.00 N ATOM 233 CA CYS A 18 -0.477 4.335 4.719 1.00 0.00 C ATOM 234 C CYS A 18 0.996 4.512 5.148 1.00 0.00 C ATOM 235 O CYS A 18 1.601 3.577 5.686 1.00 0.00 O ATOM 236 CB CYS A 18 -1.311 3.817 5.897 1.00 0.00 C ATOM 237 SG CYS A 18 -3.100 3.726 5.564 1.00 0.00 S ATOM 0 H CYS A 18 -0.890 2.482 3.815 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.849 5.313 4.413 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.953 2.825 6.172 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.146 4.465 6.757 1.00 0.00 H new ATOM 242 N PRO A 19 1.607 5.714 4.898 1.00 0.00 N ATOM 243 CA PRO A 19 3.003 5.987 5.280 1.00 0.00 C ATOM 244 C PRO A 19 3.147 6.433 6.749 1.00 0.00 C ATOM 245 O PRO A 19 2.146 6.572 7.459 1.00 0.00 O ATOM 246 CB PRO A 19 3.400 7.112 4.315 1.00 0.00 C ATOM 247 CG PRO A 19 2.138 7.860 4.027 1.00 0.00 C ATOM 248 CD PRO A 19 0.998 6.881 4.197 1.00 0.00 C ATOM 0 HA PRO A 19 3.634 5.101 5.212 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.149 7.765 4.762 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.834 6.709 3.400 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.026 8.705 4.707 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.152 8.265 3.015 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.186 7.315 4.781 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.578 6.590 3.234 1.00 0.00 H new ATOM 256 N GLY A 20 4.396 6.650 7.183 1.00 0.00 N ATOM 257 CA GLY A 20 4.659 7.078 8.552 1.00 0.00 C ATOM 258 C GLY A 20 5.119 5.944 9.450 1.00 0.00 C ATOM 259 O GLY A 20 6.021 6.129 10.272 1.00 0.00 O ATOM 0 H GLY A 20 5.230 6.536 6.607 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.420 7.858 8.543 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.754 7.520 8.969 1.00 0.00 H new ATOM 263 N LEU A 21 4.495 4.770 9.289 1.00 0.00 N ATOM 264 CA LEU A 21 4.830 3.584 10.088 1.00 0.00 C ATOM 265 C LEU A 21 5.943 2.762 9.431 1.00 0.00 C ATOM 266 O LEU A 21 6.822 2.239 10.123 1.00 0.00 O ATOM 267 CB LEU A 21 3.586 2.707 10.293 1.00 0.00 C ATOM 268 CG LEU A 21 2.474 3.322 11.155 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.519 4.149 10.304 1.00 0.00 C ATOM 270 CD2 LEU A 21 1.717 2.233 11.900 1.00 0.00 C ATOM 0 H LEU A 21 3.751 4.616 8.608 1.00 0.00 H new ATOM 0 HA LEU A 21 5.189 3.931 11.057 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.170 2.464 9.315 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.897 1.768 10.750 1.00 0.00 H new ATOM 0 HG LEU A 21 2.938 3.986 11.885 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.741 4.573 10.938 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.070 4.954 9.817 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.062 3.512 9.546 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.932 2.685 12.506 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.270 1.545 11.183 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.406 1.688 12.545 1.00 0.00 H new ATOM 282 N GLY A 22 5.894 2.658 8.097 1.00 0.00 N ATOM 283 CA GLY A 22 6.895 1.905 7.356 1.00 0.00 C ATOM 284 C GLY A 22 6.284 0.821 6.489 1.00 0.00 C ATOM 285 O GLY A 22 6.695 -0.341 6.563 1.00 0.00 O ATOM 0 H GLY A 22 5.172 3.086 7.517 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.467 2.588 6.728 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.597 1.453 8.057 1.00 0.00 H new ATOM 289 N LEU A 23 5.302 1.209 5.668 1.00 0.00 N ATOM 290 CA LEU A 23 4.618 0.273 4.774 1.00 0.00 C ATOM 291 C LEU A 23 4.883 0.625 3.314 1.00 0.00 C ATOM 292 O LEU A 23 5.071 1.797 2.975 1.00 0.00 O ATOM 293 CB LEU A 23 3.104 0.269 5.045 1.00 0.00 C ATOM 294 CG LEU A 23 2.672 -0.175 6.452 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.275 0.340 6.761 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.706 -1.694 6.585 1.00 0.00 C ATOM 0 H LEU A 23 4.963 2.169 5.605 1.00 0.00 H new ATOM 0 HA LEU A 23 5.013 -0.724 4.970 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.721 1.274 4.869 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.626 -0.386 4.316 1.00 0.00 H new ATOM 0 HG LEU A 23 3.377 0.247 7.168 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.981 0.018 7.760 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.270 1.429 6.714 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.571 -0.058 6.030 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.396 -1.978 7.590 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.028 -2.138 5.857 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.719 -2.053 6.403 1.00 0.00 H new ATOM 308 N THR A 24 4.893 -0.403 2.460 1.00 0.00 N ATOM 309 CA THR A 24 5.137 -0.226 1.026 1.00 0.00 C ATOM 310 C THR A 24 4.204 -1.112 0.189 1.00 0.00 C ATOM 311 O THR A 24 3.732 -2.150 0.664 1.00 0.00 O ATOM 312 CB THR A 24 6.631 -0.502 0.659 1.00 0.00 C ATOM 313 OG1 THR A 24 6.850 -0.266 -0.739 1.00 0.00 O ATOM 314 CG2 THR A 24 7.072 -1.928 1.008 1.00 0.00 C ATOM 0 H THR A 24 4.734 -1.371 2.739 1.00 0.00 H new ATOM 0 HA THR A 24 4.921 0.816 0.790 1.00 0.00 H new ATOM 0 HB THR A 24 7.232 0.185 1.256 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.789 -0.440 -0.957 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.118 -2.063 0.731 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.956 -2.093 2.079 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.457 -2.643 0.462 1.00 0.00 H new ATOM 322 N CYS A 25 3.953 -0.684 -1.054 1.00 0.00 N ATOM 323 CA CYS A 25 3.094 -1.418 -1.979 1.00 0.00 C ATOM 324 C CYS A 25 3.932 -2.283 -2.922 1.00 0.00 C ATOM 325 O CYS A 25 4.815 -1.774 -3.622 1.00 0.00 O ATOM 326 CB CYS A 25 2.238 -0.437 -2.786 1.00 0.00 C ATOM 327 SG CYS A 25 0.906 0.361 -1.830 1.00 0.00 S ATOM 0 H CYS A 25 4.339 0.177 -1.441 1.00 0.00 H new ATOM 0 HA CYS A 25 2.440 -2.072 -1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.885 0.336 -3.200 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.796 -0.968 -3.629 1.00 0.00 H new ATOM 332 N ILE A 26 3.652 -3.591 -2.926 1.00 0.00 N ATOM 333 CA ILE A 26 4.378 -4.540 -3.779 1.00 0.00 C ATOM 334 C ILE A 26 3.385 -5.365 -4.628 1.00 0.00 C ATOM 335 O ILE A 26 2.510 -6.029 -4.066 1.00 0.00 O ATOM 336 CB ILE A 26 5.293 -5.489 -2.938 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.268 -4.669 -2.072 1.00 0.00 C ATOM 338 CG2 ILE A 26 6.081 -6.448 -3.841 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.628 -5.324 -0.751 1.00 0.00 C ATOM 0 H ILE A 26 2.928 -4.017 -2.348 1.00 0.00 H new ATOM 0 HA ILE A 26 5.022 -3.963 -4.443 1.00 0.00 H new ATOM 0 HB ILE A 26 4.647 -6.081 -2.289 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.182 -4.495 -2.640 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.826 -3.693 -1.872 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.707 -7.094 -3.226 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.386 -7.058 -4.418 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.710 -5.873 -4.521 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.318 -4.682 -0.203 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.724 -5.473 -0.161 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.101 -6.288 -0.940 1.00 0.00 H new ATOM 351 N PRO A 27 3.508 -5.346 -5.997 1.00 0.00 N ATOM 352 CA PRO A 27 4.539 -4.584 -6.738 1.00 0.00 C ATOM 353 C PRO A 27 4.236 -3.083 -6.795 1.00 0.00 C ATOM 354 O PRO A 27 5.142 -2.257 -6.650 1.00 0.00 O ATOM 355 CB PRO A 27 4.503 -5.184 -8.156 1.00 0.00 C ATOM 356 CG PRO A 27 3.506 -6.300 -8.126 1.00 0.00 C ATOM 357 CD PRO A 27 2.628 -6.070 -6.930 1.00 0.00 C ATOM 0 HA PRO A 27 5.512 -4.664 -6.253 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.217 -4.429 -8.888 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.487 -5.552 -8.446 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.915 -6.314 -9.042 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.009 -7.265 -8.056 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.745 -5.485 -7.186 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.275 -7.009 -6.503 1.00 0.00 H new ATOM 365 N GLY A 28 2.954 -2.748 -7.007 1.00 0.00 N ATOM 366 CA GLY A 28 2.531 -1.356 -7.082 1.00 0.00 C ATOM 367 C GLY A 28 2.585 -0.798 -8.495 1.00 0.00 C ATOM 368 O GLY A 28 2.874 0.386 -8.682 1.00 0.00 O ATOM 0 H GLY A 28 2.201 -3.425 -7.128 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.513 -1.269 -6.701 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.166 -0.753 -6.434 1.00 0.00 H new ATOM 372 N ASN A 29 2.320 -1.660 -9.490 1.00 0.00 N ATOM 373 CA ASN A 29 2.332 -1.254 -10.900 1.00 0.00 C ATOM 374 C ASN A 29 1.249 -2.005 -11.710 1.00 0.00 C ATOM 375 O ASN A 29 1.557 -2.985 -12.400 1.00 0.00 O ATOM 376 CB ASN A 29 3.734 -1.445 -11.531 1.00 0.00 C ATOM 377 CG ASN A 29 4.374 -2.793 -11.223 1.00 0.00 C ATOM 378 OD1 ASN A 29 5.045 -2.955 -10.204 1.00 0.00 O ATOM 379 ND2 ASN A 29 4.173 -3.762 -12.109 1.00 0.00 N ATOM 0 H ASN A 29 2.095 -2.644 -9.341 1.00 0.00 H new ATOM 0 HA ASN A 29 2.096 -0.191 -10.936 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.653 -1.331 -12.612 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.392 -0.652 -11.176 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.582 -4.684 -11.958 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.610 -3.584 -12.940 1.00 0.00 H new ATOM 386 N PRO A 30 -0.050 -1.578 -11.626 1.00 0.00 N ATOM 387 CA PRO A 30 -0.510 -0.441 -10.803 1.00 0.00 C ATOM 388 C PRO A 30 -0.917 -0.838 -9.372 1.00 0.00 C ATOM 389 O PRO A 30 -0.855 -0.017 -8.450 1.00 0.00 O ATOM 390 CB PRO A 30 -1.725 0.064 -11.588 1.00 0.00 C ATOM 391 CG PRO A 30 -2.259 -1.117 -12.350 1.00 0.00 C ATOM 392 CD PRO A 30 -1.176 -2.176 -12.380 1.00 0.00 C ATOM 0 HA PRO A 30 0.278 0.297 -10.655 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.482 0.467 -10.915 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.442 0.868 -12.267 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.159 -1.504 -11.873 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.536 -0.825 -13.363 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.515 -3.103 -11.918 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.885 -2.417 -13.402 1.00 0.00 H new ATOM 400 N ASP A 31 -1.339 -2.100 -9.210 1.00 0.00 N ATOM 401 CA ASP A 31 -1.774 -2.629 -7.912 1.00 0.00 C ATOM 402 C ASP A 31 -0.612 -3.246 -7.127 1.00 0.00 C ATOM 403 O ASP A 31 0.370 -3.713 -7.715 1.00 0.00 O ATOM 404 CB ASP A 31 -2.910 -3.658 -8.095 1.00 0.00 C ATOM 405 CG ASP A 31 -2.586 -4.765 -9.093 1.00 0.00 C ATOM 406 OD1 ASP A 31 -2.038 -5.804 -8.669 1.00 0.00 O ATOM 407 OD2 ASP A 31 -2.883 -4.588 -10.293 1.00 0.00 O ATOM 0 H ASP A 31 -1.388 -2.778 -9.970 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.152 -1.788 -7.330 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.138 -4.108 -7.129 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.809 -3.137 -8.424 1.00 0.00 H new ATOM 412 N GLY A 32 -0.742 -3.227 -5.796 1.00 0.00 N ATOM 413 CA GLY A 32 0.280 -3.786 -4.924 1.00 0.00 C ATOM 414 C GLY A 32 -0.274 -4.229 -3.584 1.00 0.00 C ATOM 415 O GLY A 32 -1.490 -4.209 -3.369 1.00 0.00 O ATOM 0 H GLY A 32 -1.544 -2.831 -5.307 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.748 -4.637 -5.419 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.060 -3.042 -4.762 1.00 0.00 H new ATOM 419 N THR A 33 0.626 -4.640 -2.690 1.00 0.00 N ATOM 420 CA THR A 33 0.253 -5.090 -1.350 1.00 0.00 C ATOM 421 C THR A 33 1.004 -4.276 -0.300 1.00 0.00 C ATOM 422 O THR A 33 2.167 -3.916 -0.504 1.00 0.00 O ATOM 423 CB THR A 33 0.550 -6.597 -1.145 1.00 0.00 C ATOM 424 OG1 THR A 33 0.411 -7.304 -2.386 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.390 -7.214 -0.113 1.00 0.00 C ATOM 0 H THR A 33 1.629 -4.670 -2.874 1.00 0.00 H new ATOM 0 HA THR A 33 -0.821 -4.940 -1.240 1.00 0.00 H new ATOM 0 HB THR A 33 1.574 -6.683 -0.782 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.142 -7.054 -2.989 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.155 -8.272 0.007 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.266 -6.704 0.842 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.421 -7.108 -0.450 1.00 0.00 H new ATOM 433 N CYS A 34 0.331 -3.994 0.821 1.00 0.00 N ATOM 434 CA CYS A 34 0.928 -3.216 1.909 1.00 0.00 C ATOM 435 C CYS A 34 1.682 -4.114 2.896 1.00 0.00 C ATOM 436 O CYS A 34 1.076 -4.903 3.632 1.00 0.00 O ATOM 437 CB CYS A 34 -0.147 -2.401 2.636 1.00 0.00 C ATOM 438 SG CYS A 34 -0.661 -0.891 1.752 1.00 0.00 S ATOM 0 H CYS A 34 -0.628 -4.294 0.997 1.00 0.00 H new ATOM 0 HA CYS A 34 1.652 -2.530 1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.022 -3.032 2.794 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.227 -2.123 3.621 1.00 0.00 H new ATOM 443 N TYR A 35 3.013 -3.985 2.879 1.00 0.00 N ATOM 444 CA TYR A 35 3.895 -4.756 3.759 1.00 0.00 C ATOM 445 C TYR A 35 4.798 -3.824 4.569 1.00 0.00 C ATOM 446 O TYR A 35 5.013 -2.670 4.184 1.00 0.00 O ATOM 447 CB TYR A 35 4.751 -5.735 2.941 1.00 0.00 C ATOM 448 CG TYR A 35 4.046 -7.026 2.568 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.818 -8.019 3.517 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.616 -7.256 1.265 1.00 0.00 C ATOM 451 CE1 TYR A 35 3.182 -9.198 3.179 1.00 0.00 C ATOM 452 CE2 TYR A 35 2.980 -8.435 0.921 1.00 0.00 C ATOM 453 CZ TYR A 35 2.766 -9.401 1.881 1.00 0.00 C ATOM 454 OH TYR A 35 2.134 -10.575 1.541 1.00 0.00 O ATOM 0 H TYR A 35 3.507 -3.345 2.257 1.00 0.00 H new ATOM 0 HA TYR A 35 3.272 -5.325 4.449 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.078 -5.237 2.028 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.648 -5.977 3.511 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.144 -7.865 4.535 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.782 -6.502 0.510 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.012 -9.957 3.928 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.652 -8.598 -0.095 1.00 0.00 H new ATOM 0 HH TYR A 35 1.904 -10.559 0.588 1.00 0.00 H new ATOM 464 N TYR A 36 5.324 -4.337 5.689 1.00 0.00 N ATOM 465 CA TYR A 36 6.205 -3.563 6.567 1.00 0.00 C ATOM 466 C TYR A 36 7.675 -3.788 6.204 1.00 0.00 C ATOM 467 O TYR A 36 8.095 -4.923 5.963 1.00 0.00 O ATOM 468 CB TYR A 36 5.958 -3.948 8.031 1.00 0.00 C ATOM 469 CG TYR A 36 6.379 -2.889 9.030 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.498 -1.892 9.429 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.658 -2.889 9.573 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.879 -0.925 10.340 1.00 0.00 C ATOM 473 CE2 TYR A 36 8.046 -1.927 10.485 1.00 0.00 C ATOM 474 CZ TYR A 36 7.153 -0.947 10.865 1.00 0.00 C ATOM 475 OH TYR A 36 7.536 0.014 11.773 1.00 0.00 O ATOM 0 H TYR A 36 5.152 -5.290 6.008 1.00 0.00 H new ATOM 0 HA TYR A 36 5.979 -2.505 6.432 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.897 -4.158 8.166 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.496 -4.871 8.248 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.498 -1.872 9.020 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.360 -3.654 9.277 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.182 -0.156 10.639 1.00 0.00 H new ATOM 0 HE2 TYR A 36 9.044 -1.942 10.898 1.00 0.00 H new ATOM 0 HH TYR A 36 7.372 0.904 11.396 1.00 0.00 H new ATOM 485 N LEU A 37 8.441 -2.692 6.169 1.00 0.00 N ATOM 486 CA LEU A 37 9.867 -2.744 5.843 1.00 0.00 C ATOM 487 C LEU A 37 10.718 -2.705 7.112 1.00 0.00 C ATOM 488 O LEU A 37 10.621 -1.711 7.865 1.00 0.00 O ATOM 489 CB LEU A 37 10.249 -1.583 4.910 1.00 0.00 C ATOM 490 CG LEU A 37 9.765 -1.709 3.461 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.608 -0.331 2.837 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.731 -2.553 2.635 1.00 0.00 C ATOM 493 OXT LEU A 37 11.475 -3.671 7.343 1.00 0.00 O ATOM 0 H LEU A 37 8.093 -1.753 6.364 1.00 0.00 H new ATOM 0 HA LEU A 37 10.062 -3.685 5.329 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.850 -0.659 5.328 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.335 -1.488 4.904 1.00 0.00 H new ATOM 0 HG LEU A 37 8.796 -2.208 3.468 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.264 -0.435 1.808 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.880 0.246 3.407 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.568 0.185 2.848 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.365 -2.627 1.611 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.715 -2.085 2.636 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.804 -3.551 3.068 1.00 0.00 H new