USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 343 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 1 SER N :NH3+ -107:sc= 0.11 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0532 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0672 X(o=-0.067,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.259 K(o=-0.26,f=-2.9!) USER MOD Single : A 12 GLN : amide:sc= -0.631 K(o=-0.63,f=-5.3!) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.0922 X(o=-0.092,f=-0.0042) USER MOD Single : A 30 LYS NZ :NH3+ -120:sc= -0.0377 (180deg=-0.71) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.01 X(o=-0.01,f=-0.01) USER MOD Single : A 40 GLN : amide:sc= -1.08 K(o=-1.1,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.757 -2.844 -3.594 1.00 0.00 N ATOM 2 CA SER A 1 12.400 -2.665 -3.091 1.00 0.00 C ATOM 3 C SER A 1 11.406 -2.537 -4.242 1.00 0.00 C ATOM 4 O SER A 1 11.798 -2.412 -5.402 1.00 0.00 O ATOM 5 CB SER A 1 12.324 -1.425 -2.197 1.00 0.00 C ATOM 6 OG SER A 1 11.102 -1.387 -1.481 1.00 0.00 O ATOM 0 H1 SER A 1 14.056 -3.828 -3.443 1.00 0.00 H new ATOM 0 H2 SER A 1 13.782 -2.627 -4.611 1.00 0.00 H new ATOM 0 H3 SER A 1 14.402 -2.205 -3.088 1.00 0.00 H new ATOM 0 HA SER A 1 12.138 -3.545 -2.503 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.159 -1.426 -1.497 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.420 -0.527 -2.807 1.00 0.00 H new ATOM 0 HG SER A 1 11.079 -0.587 -0.916 1.00 0.00 H new ATOM 12 N GLU A 2 10.119 -2.569 -3.911 1.00 0.00 N ATOM 13 CA GLU A 2 9.070 -2.456 -4.917 1.00 0.00 C ATOM 14 C GLU A 2 8.297 -1.150 -4.754 1.00 0.00 C ATOM 15 O GLU A 2 7.510 -0.993 -3.821 1.00 0.00 O ATOM 16 CB GLU A 2 8.110 -3.644 -4.820 1.00 0.00 C ATOM 17 CG GLU A 2 7.441 -3.996 -6.138 1.00 0.00 C ATOM 18 CD GLU A 2 6.386 -5.074 -5.987 1.00 0.00 C ATOM 19 OE1 GLU A 2 5.291 -4.766 -5.471 1.00 0.00 O ATOM 20 OE2 GLU A 2 6.655 -6.227 -6.386 1.00 0.00 O ATOM 0 H GLU A 2 9.778 -2.672 -2.955 1.00 0.00 H new ATOM 0 HA GLU A 2 9.543 -2.458 -5.899 1.00 0.00 H new ATOM 0 HB2 GLU A 2 8.657 -4.514 -4.457 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.341 -3.419 -4.081 1.00 0.00 H new ATOM 0 HG2 GLU A 2 6.983 -3.101 -6.559 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.198 -4.330 -6.847 1.00 0.00 H new ATOM 27 N LYS A 3 8.529 -0.215 -5.669 1.00 0.00 N ATOM 28 CA LYS A 3 7.856 1.078 -5.630 1.00 0.00 C ATOM 29 C LYS A 3 8.207 1.835 -4.353 1.00 0.00 C ATOM 30 O LYS A 3 7.405 1.939 -3.424 1.00 0.00 O ATOM 31 CB LYS A 3 6.340 0.890 -5.724 1.00 0.00 C ATOM 32 CG LYS A 3 5.617 2.078 -6.334 1.00 0.00 C ATOM 33 CD LYS A 3 4.109 1.935 -6.213 1.00 0.00 C ATOM 34 CE LYS A 3 3.553 0.985 -7.263 1.00 0.00 C ATOM 35 NZ LYS A 3 2.067 1.048 -7.336 1.00 0.00 N ATOM 0 H LYS A 3 9.178 -0.329 -6.447 1.00 0.00 H new ATOM 0 HA LYS A 3 8.197 1.663 -6.484 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.129 0.002 -6.319 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.942 0.707 -4.726 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.938 2.994 -5.838 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.891 2.172 -7.385 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.856 1.568 -5.218 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.640 2.913 -6.321 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.975 1.233 -8.237 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.862 -0.034 -7.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.727 0.386 -8.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.663 0.787 -6.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.772 2.014 -7.582 1.00 0.00 H new ATOM 49 N PRO A 4 9.432 2.378 -4.304 1.00 0.00 N ATOM 50 CA PRO A 4 9.916 3.137 -3.146 1.00 0.00 C ATOM 51 C PRO A 4 9.208 4.479 -2.996 1.00 0.00 C ATOM 52 O PRO A 4 9.784 5.529 -3.277 1.00 0.00 O ATOM 53 CB PRO A 4 11.400 3.347 -3.455 1.00 0.00 C ATOM 54 CG PRO A 4 11.492 3.277 -4.940 1.00 0.00 C ATOM 55 CD PRO A 4 10.440 2.294 -5.374 1.00 0.00 C ATOM 0 HA PRO A 4 9.732 2.612 -2.209 1.00 0.00 H new ATOM 0 HB2 PRO A 4 11.750 4.310 -3.082 1.00 0.00 H new ATOM 0 HB3 PRO A 4 12.015 2.580 -2.984 1.00 0.00 H new ATOM 0 HG2 PRO A 4 11.320 4.256 -5.388 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.484 2.952 -5.255 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.019 2.558 -6.344 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.845 1.286 -5.466 1.00 0.00 H new ATOM 63 N GLN A 5 7.956 4.436 -2.550 1.00 0.00 N ATOM 64 CA GLN A 5 7.171 5.650 -2.360 1.00 0.00 C ATOM 65 C GLN A 5 7.671 6.438 -1.154 1.00 0.00 C ATOM 66 O GLN A 5 7.360 7.619 -1.001 1.00 0.00 O ATOM 67 CB GLN A 5 5.692 5.304 -2.181 1.00 0.00 C ATOM 68 CG GLN A 5 4.934 5.178 -3.492 1.00 0.00 C ATOM 69 CD GLN A 5 3.549 4.588 -3.312 1.00 0.00 C ATOM 70 OE1 GLN A 5 2.547 5.201 -3.682 1.00 0.00 O ATOM 71 NE2 GLN A 5 3.486 3.391 -2.740 1.00 0.00 N ATOM 0 H GLN A 5 7.464 3.574 -2.314 1.00 0.00 H new ATOM 0 HA GLN A 5 7.286 6.270 -3.249 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.611 4.366 -1.632 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.219 6.073 -1.570 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.848 6.162 -3.954 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.505 4.552 -4.178 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.342 2.919 -2.449 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.581 2.944 -2.592 1.00 0.00 H new ATOM 80 N GLN A 6 8.446 5.777 -0.301 1.00 0.00 N ATOM 81 CA GLN A 6 8.986 6.416 0.893 1.00 0.00 C ATOM 82 C GLN A 6 9.758 7.681 0.531 1.00 0.00 C ATOM 83 O GLN A 6 9.863 8.607 1.335 1.00 0.00 O ATOM 84 CB GLN A 6 9.897 5.447 1.649 1.00 0.00 C ATOM 85 CG GLN A 6 10.164 5.859 3.088 1.00 0.00 C ATOM 86 CD GLN A 6 8.997 5.555 4.007 1.00 0.00 C ATOM 87 OE1 GLN A 6 7.857 5.426 3.560 1.00 0.00 O ATOM 88 NE2 GLN A 6 9.276 5.440 5.300 1.00 0.00 N ATOM 0 H GLN A 6 8.714 4.799 -0.414 1.00 0.00 H new ATOM 0 HA GLN A 6 8.150 6.693 1.536 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.444 4.455 1.642 1.00 0.00 H new ATOM 0 HB3 GLN A 6 10.847 5.367 1.121 1.00 0.00 H new ATOM 0 HG2 GLN A 6 11.052 5.342 3.451 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.380 6.927 3.122 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.235 5.555 5.627 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.531 5.237 5.966 1.00 0.00 H new ATOM 97 N GLU A 7 10.298 7.712 -0.683 1.00 0.00 N ATOM 98 CA GLU A 7 11.060 8.863 -1.151 1.00 0.00 C ATOM 99 C GLU A 7 10.134 10.026 -1.496 1.00 0.00 C ATOM 100 O GLU A 7 10.435 11.183 -1.204 1.00 0.00 O ATOM 101 CB GLU A 7 11.900 8.485 -2.373 1.00 0.00 C ATOM 102 CG GLU A 7 13.386 8.370 -2.079 1.00 0.00 C ATOM 103 CD GLU A 7 13.770 7.005 -1.544 1.00 0.00 C ATOM 104 OE1 GLU A 7 12.996 6.047 -1.751 1.00 0.00 O ATOM 105 OE2 GLU A 7 14.845 6.893 -0.918 1.00 0.00 O ATOM 0 H GLU A 7 10.222 6.953 -1.360 1.00 0.00 H new ATOM 0 HA GLU A 7 11.724 9.177 -0.346 1.00 0.00 H new ATOM 0 HB2 GLU A 7 11.542 7.535 -2.769 1.00 0.00 H new ATOM 0 HB3 GLU A 7 11.749 9.232 -3.152 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.950 8.571 -2.990 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.669 9.133 -1.354 1.00 0.00 H new ATOM 112 N LEU A 8 9.005 9.709 -2.121 1.00 0.00 N ATOM 113 CA LEU A 8 8.032 10.725 -2.506 1.00 0.00 C ATOM 114 C LEU A 8 7.623 11.570 -1.304 1.00 0.00 C ATOM 115 O LEU A 8 7.602 12.798 -1.375 1.00 0.00 O ATOM 116 CB LEU A 8 6.797 10.069 -3.126 1.00 0.00 C ATOM 117 CG LEU A 8 5.774 11.019 -3.749 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.367 11.725 -4.959 1.00 0.00 C ATOM 119 CD2 LEU A 8 4.511 10.263 -4.137 1.00 0.00 C ATOM 0 H LEU A 8 8.741 8.756 -2.372 1.00 0.00 H new ATOM 0 HA LEU A 8 8.498 11.377 -3.244 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.128 9.370 -3.894 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.296 9.483 -2.356 1.00 0.00 H new ATOM 0 HG LEU A 8 5.510 11.773 -3.008 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.624 12.397 -5.389 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.241 12.299 -4.653 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.661 10.985 -5.704 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.794 10.955 -4.579 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.759 9.487 -4.861 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.074 9.805 -3.250 1.00 0.00 H new ATOM 131 N GLU A 9 7.300 10.903 -0.200 1.00 0.00 N ATOM 132 CA GLU A 9 6.894 11.594 1.018 1.00 0.00 C ATOM 133 C GLU A 9 7.913 12.662 1.404 1.00 0.00 C ATOM 134 O GLU A 9 7.555 13.710 1.941 1.00 0.00 O ATOM 135 CB GLU A 9 6.727 10.595 2.166 1.00 0.00 C ATOM 136 CG GLU A 9 5.578 9.622 1.963 1.00 0.00 C ATOM 137 CD GLU A 9 5.466 8.610 3.087 1.00 0.00 C ATOM 138 OE1 GLU A 9 6.158 8.781 4.111 1.00 0.00 O ATOM 139 OE2 GLU A 9 4.684 7.646 2.941 1.00 0.00 O ATOM 0 H GLU A 9 7.312 9.886 -0.124 1.00 0.00 H new ATOM 0 HA GLU A 9 5.938 12.081 0.827 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.653 10.032 2.284 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.568 11.144 3.094 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.644 10.179 1.886 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.714 9.096 1.018 1.00 0.00 H new ATOM 146 N GLU A 10 9.184 12.387 1.125 1.00 0.00 N ATOM 147 CA GLU A 10 10.255 13.324 1.445 1.00 0.00 C ATOM 148 C GLU A 10 10.238 14.516 0.492 1.00 0.00 C ATOM 149 O GLU A 10 10.354 15.666 0.916 1.00 0.00 O ATOM 150 CB GLU A 10 11.613 12.622 1.377 1.00 0.00 C ATOM 151 CG GLU A 10 11.755 11.474 2.363 1.00 0.00 C ATOM 152 CD GLU A 10 13.192 11.018 2.523 1.00 0.00 C ATOM 153 OE1 GLU A 10 14.105 11.839 2.298 1.00 0.00 O ATOM 154 OE2 GLU A 10 13.403 9.838 2.874 1.00 0.00 O ATOM 0 H GLU A 10 9.496 11.525 0.679 1.00 0.00 H new ATOM 0 HA GLU A 10 10.093 13.689 2.459 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.766 12.243 0.367 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.400 13.352 1.567 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.365 11.783 3.333 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.146 10.634 2.028 1.00 0.00 H new ATOM 161 N CYS A 11 10.092 14.232 -0.798 1.00 0.00 N ATOM 162 CA CYS A 11 10.059 15.279 -1.812 1.00 0.00 C ATOM 163 C CYS A 11 8.898 16.238 -1.566 1.00 0.00 C ATOM 164 O CYS A 11 9.069 17.456 -1.606 1.00 0.00 O ATOM 165 CB CYS A 11 9.938 14.662 -3.207 1.00 0.00 C ATOM 166 SG CYS A 11 10.591 15.714 -4.544 1.00 0.00 S ATOM 0 H CYS A 11 9.995 13.286 -1.166 1.00 0.00 H new ATOM 0 HA CYS A 11 10.991 15.841 -1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.466 13.709 -3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.888 14.447 -3.408 1.00 0.00 H new ATOM 171 N GLN A 12 7.720 15.679 -1.310 1.00 0.00 N ATOM 172 CA GLN A 12 6.532 16.485 -1.057 1.00 0.00 C ATOM 173 C GLN A 12 6.704 17.327 0.203 1.00 0.00 C ATOM 174 O GLN A 12 6.426 18.526 0.203 1.00 0.00 O ATOM 175 CB GLN A 12 5.300 15.588 -0.921 1.00 0.00 C ATOM 176 CG GLN A 12 5.083 14.668 -2.111 1.00 0.00 C ATOM 177 CD GLN A 12 3.858 15.042 -2.922 1.00 0.00 C ATOM 178 OE1 GLN A 12 2.805 15.357 -2.367 1.00 0.00 O ATOM 179 NE2 GLN A 12 3.990 15.009 -4.243 1.00 0.00 N ATOM 0 H GLN A 12 7.563 14.672 -1.272 1.00 0.00 H new ATOM 0 HA GLN A 12 6.392 17.156 -1.904 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.398 14.984 -0.019 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.417 16.214 -0.791 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.963 14.698 -2.754 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.981 13.642 -1.758 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.882 14.742 -4.660 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.200 15.251 -4.841 1.00 0.00 H new ATOM 188 N ASN A 13 7.163 16.691 1.276 1.00 0.00 N ATOM 189 CA ASN A 13 7.370 17.382 2.544 1.00 0.00 C ATOM 190 C ASN A 13 8.265 18.603 2.358 1.00 0.00 C ATOM 191 O ASN A 13 8.062 19.638 2.994 1.00 0.00 O ATOM 192 CB ASN A 13 7.990 16.432 3.570 1.00 0.00 C ATOM 193 CG ASN A 13 7.740 16.880 4.998 1.00 0.00 C ATOM 194 OD1 ASN A 13 6.597 17.081 5.406 1.00 0.00 O ATOM 195 ND2 ASN A 13 8.814 17.040 5.763 1.00 0.00 N ATOM 0 H ASN A 13 7.399 15.699 1.293 1.00 0.00 H new ATOM 0 HA ASN A 13 6.400 17.718 2.910 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.581 15.432 3.429 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.064 16.364 3.396 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.710 17.341 6.732 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.743 16.861 5.382 1.00 0.00 H new ATOM 202 N VAL A 14 9.257 18.475 1.483 1.00 0.00 N ATOM 203 CA VAL A 14 10.183 19.569 1.211 1.00 0.00 C ATOM 204 C VAL A 14 9.487 20.707 0.473 1.00 0.00 C ATOM 205 O VAL A 14 9.690 21.880 0.786 1.00 0.00 O ATOM 206 CB VAL A 14 11.387 19.091 0.378 1.00 0.00 C ATOM 207 CG1 VAL A 14 12.331 20.248 0.092 1.00 0.00 C ATOM 208 CG2 VAL A 14 12.114 17.962 1.092 1.00 0.00 C ATOM 0 H VAL A 14 9.441 17.625 0.950 1.00 0.00 H new ATOM 0 HA VAL A 14 10.539 19.930 2.176 1.00 0.00 H new ATOM 0 HB VAL A 14 11.019 18.710 -0.575 1.00 0.00 H new ATOM 0 HG11 VAL A 14 13.176 19.891 -0.497 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.801 21.021 -0.464 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.694 20.662 1.033 1.00 0.00 H new ATOM 0 HG21 VAL A 14 12.962 17.637 0.489 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.471 18.314 2.060 1.00 0.00 H new ATOM 0 HG23 VAL A 14 11.431 17.125 1.239 1.00 0.00 H new ATOM 218 N CYS A 15 8.665 20.352 -0.510 1.00 0.00 N ATOM 219 CA CYS A 15 7.939 21.343 -1.295 1.00 0.00 C ATOM 220 C CYS A 15 7.058 22.208 -0.398 1.00 0.00 C ATOM 221 O CYS A 15 7.009 23.429 -0.549 1.00 0.00 O ATOM 222 CB CYS A 15 7.082 20.654 -2.358 1.00 0.00 C ATOM 223 SG CYS A 15 8.039 19.690 -3.573 1.00 0.00 S ATOM 0 H CYS A 15 8.485 19.385 -0.781 1.00 0.00 H new ATOM 0 HA CYS A 15 8.669 21.986 -1.787 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.371 19.992 -1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.500 21.409 -2.886 1.00 0.00 H new ATOM 228 N ARG A 16 6.362 21.566 0.535 1.00 0.00 N ATOM 229 CA ARG A 16 5.482 22.276 1.455 1.00 0.00 C ATOM 230 C ARG A 16 6.281 23.207 2.363 1.00 0.00 C ATOM 231 O ARG A 16 5.733 24.142 2.945 1.00 0.00 O ATOM 232 CB ARG A 16 4.686 21.281 2.302 1.00 0.00 C ATOM 233 CG ARG A 16 3.840 20.321 1.480 1.00 0.00 C ATOM 234 CD ARG A 16 3.738 18.958 2.146 1.00 0.00 C ATOM 235 NE ARG A 16 3.319 17.921 1.208 1.00 0.00 N ATOM 236 CZ ARG A 16 2.789 16.762 1.583 1.00 0.00 C ATOM 237 NH1 ARG A 16 2.614 16.494 2.869 1.00 0.00 N ATOM 238 NH2 ARG A 16 2.432 15.868 0.669 1.00 0.00 N ATOM 0 H ARG A 16 6.391 20.556 0.673 1.00 0.00 H new ATOM 0 HA ARG A 16 4.790 22.877 0.865 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.378 20.706 2.918 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.037 21.833 2.982 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.842 20.737 1.346 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.275 20.210 0.487 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.704 18.691 2.574 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.027 19.010 2.971 1.00 0.00 H new ATOM 0 HE ARG A 16 3.440 18.096 0.210 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.887 17.179 3.574 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.207 15.603 3.153 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.565 16.071 -0.322 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.025 14.978 0.958 1.00 0.00 H new ATOM 252 N MET A 17 7.578 22.943 2.477 1.00 0.00 N ATOM 253 CA MET A 17 8.452 23.759 3.313 1.00 0.00 C ATOM 254 C MET A 17 8.966 24.970 2.542 1.00 0.00 C ATOM 255 O MET A 17 9.671 25.817 3.092 1.00 0.00 O ATOM 256 CB MET A 17 9.631 22.926 3.821 1.00 0.00 C ATOM 257 CG MET A 17 9.339 22.187 5.117 1.00 0.00 C ATOM 258 SD MET A 17 10.789 22.051 6.180 1.00 0.00 S ATOM 259 CE MET A 17 10.282 23.055 7.574 1.00 0.00 C ATOM 0 H MET A 17 8.047 22.172 2.002 1.00 0.00 H new ATOM 0 HA MET A 17 7.872 24.112 4.165 1.00 0.00 H new ATOM 0 HB2 MET A 17 9.911 22.203 3.055 1.00 0.00 H new ATOM 0 HB3 MET A 17 10.490 23.580 3.971 1.00 0.00 H new ATOM 0 HG2 MET A 17 8.546 22.705 5.656 1.00 0.00 H new ATOM 0 HG3 MET A 17 8.968 21.189 4.886 1.00 0.00 H new ATOM 0 HE1 MET A 17 11.076 23.069 8.320 1.00 0.00 H new ATOM 0 HE2 MET A 17 10.083 24.072 7.237 1.00 0.00 H new ATOM 0 HE3 MET A 17 9.378 22.635 8.015 1.00 0.00 H new ATOM 269 N LYS A 18 8.609 25.048 1.264 1.00 0.00 N ATOM 270 CA LYS A 18 9.033 26.156 0.417 1.00 0.00 C ATOM 271 C LYS A 18 8.251 27.423 0.746 1.00 0.00 C ATOM 272 O LYS A 18 7.036 27.482 0.553 1.00 0.00 O ATOM 273 CB LYS A 18 8.846 25.797 -1.059 1.00 0.00 C ATOM 274 CG LYS A 18 9.629 24.570 -1.491 1.00 0.00 C ATOM 275 CD LYS A 18 11.111 24.718 -1.186 1.00 0.00 C ATOM 276 CE LYS A 18 11.718 25.894 -1.936 1.00 0.00 C ATOM 277 NZ LYS A 18 13.207 25.876 -1.883 1.00 0.00 N ATOM 0 H LYS A 18 8.027 24.356 0.792 1.00 0.00 H new ATOM 0 HA LYS A 18 10.090 26.343 0.608 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.787 25.628 -1.252 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.150 26.646 -1.672 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.238 23.690 -0.981 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.491 24.407 -2.560 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.251 24.857 -0.114 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.634 23.801 -1.460 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.391 25.870 -2.976 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.350 26.827 -1.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.583 26.693 -2.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.520 25.925 -0.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.559 24.998 -2.314 1.00 0.00 H new ATOM 291 N ARG A 19 8.954 28.436 1.242 1.00 0.00 N ATOM 292 CA ARG A 19 8.325 29.702 1.598 1.00 0.00 C ATOM 293 C ARG A 19 8.294 30.649 0.403 1.00 0.00 C ATOM 294 O ARG A 19 8.693 31.809 0.507 1.00 0.00 O ATOM 295 CB ARG A 19 9.070 30.356 2.762 1.00 0.00 C ATOM 296 CG ARG A 19 8.741 29.748 4.116 1.00 0.00 C ATOM 297 CD ARG A 19 9.863 29.975 5.117 1.00 0.00 C ATOM 298 NE ARG A 19 9.924 31.364 5.565 1.00 0.00 N ATOM 299 CZ ARG A 19 9.093 31.884 6.461 1.00 0.00 C ATOM 300 NH1 ARG A 19 8.142 31.135 7.001 1.00 0.00 N ATOM 301 NH2 ARG A 19 9.212 33.157 6.818 1.00 0.00 N ATOM 0 H ARG A 19 9.960 28.404 1.406 1.00 0.00 H new ATOM 0 HA ARG A 19 7.299 29.496 1.902 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.143 30.274 2.587 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.831 31.419 2.783 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.818 30.185 4.497 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.564 28.678 4.002 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.718 29.322 5.978 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.815 29.698 4.664 1.00 0.00 H new ATOM 0 HE ARG A 19 10.644 31.967 5.168 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.047 30.157 6.729 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.505 31.537 7.689 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.942 33.737 6.404 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.573 33.556 7.506 1.00 0.00 H new ATOM 315 N TRP A 20 7.819 30.147 -0.731 1.00 0.00 N ATOM 316 CA TRP A 20 7.736 30.949 -1.947 1.00 0.00 C ATOM 317 C TRP A 20 6.296 31.364 -2.228 1.00 0.00 C ATOM 318 O TRP A 20 5.965 32.549 -2.197 1.00 0.00 O ATOM 319 CB TRP A 20 8.296 30.168 -3.137 1.00 0.00 C ATOM 320 CG TRP A 20 9.780 30.312 -3.296 1.00 0.00 C ATOM 321 CD1 TRP A 20 10.728 30.151 -2.327 1.00 0.00 C ATOM 322 CD2 TRP A 20 10.484 30.648 -4.497 1.00 0.00 C ATOM 323 NE1 TRP A 20 11.979 30.367 -2.852 1.00 0.00 N ATOM 324 CE2 TRP A 20 11.856 30.672 -4.182 1.00 0.00 C ATOM 325 CE3 TRP A 20 10.088 30.928 -5.808 1.00 0.00 C ATOM 326 CZ2 TRP A 20 12.832 30.967 -5.130 1.00 0.00 C ATOM 327 CZ3 TRP A 20 11.058 31.221 -6.748 1.00 0.00 C ATOM 328 CH2 TRP A 20 12.417 31.238 -6.406 1.00 0.00 C ATOM 0 H TRP A 20 7.485 29.189 -0.834 1.00 0.00 H new ATOM 0 HA TRP A 20 8.332 31.850 -1.800 1.00 0.00 H new ATOM 0 HB2 TRP A 20 8.051 29.113 -3.018 1.00 0.00 H new ATOM 0 HB3 TRP A 20 7.805 30.508 -4.049 1.00 0.00 H new ATOM 0 HD1 TRP A 20 10.524 29.892 -1.299 1.00 0.00 H new ATOM 0 HE1 TRP A 20 12.857 30.310 -2.336 1.00 0.00 H new ATOM 0 HE3 TRP A 20 9.043 30.916 -6.081 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 13.880 30.982 -4.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 10.764 31.441 -7.764 1.00 0.00 H new ATOM 0 HH2 TRP A 20 13.151 31.469 -7.164 1.00 0.00 H new ATOM 339 N SER A 21 5.444 30.382 -2.503 1.00 0.00 N ATOM 340 CA SER A 21 4.040 30.646 -2.791 1.00 0.00 C ATOM 341 C SER A 21 3.270 29.343 -2.983 1.00 0.00 C ATOM 342 O SER A 21 3.845 28.313 -3.336 1.00 0.00 O ATOM 343 CB SER A 21 3.910 31.518 -4.042 1.00 0.00 C ATOM 344 OG SER A 21 4.528 30.902 -5.159 1.00 0.00 O ATOM 0 H SER A 21 5.702 29.396 -2.532 1.00 0.00 H new ATOM 0 HA SER A 21 3.613 31.177 -1.940 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.856 31.696 -4.257 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.367 32.491 -3.860 1.00 0.00 H new ATOM 0 HG SER A 21 4.430 31.478 -5.946 1.00 0.00 H new ATOM 350 N THR A 22 1.962 29.396 -2.748 1.00 0.00 N ATOM 351 CA THR A 22 1.112 28.221 -2.893 1.00 0.00 C ATOM 352 C THR A 22 1.312 27.563 -4.253 1.00 0.00 C ATOM 353 O THR A 22 1.376 26.338 -4.356 1.00 0.00 O ATOM 354 CB THR A 22 -0.377 28.581 -2.725 1.00 0.00 C ATOM 355 OG1 THR A 22 -1.192 27.441 -3.018 1.00 0.00 O ATOM 356 CG2 THR A 22 -0.761 29.735 -3.638 1.00 0.00 C ATOM 0 H THR A 22 1.469 30.240 -2.457 1.00 0.00 H new ATOM 0 HA THR A 22 1.401 27.523 -2.108 1.00 0.00 H new ATOM 0 HB THR A 22 -0.540 28.887 -1.692 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.137 27.677 -2.908 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.816 29.971 -3.502 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.159 30.610 -3.392 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.583 29.453 -4.676 1.00 0.00 H new ATOM 364 N GLU A 23 1.412 28.383 -5.294 1.00 0.00 N ATOM 365 CA GLU A 23 1.607 27.878 -6.648 1.00 0.00 C ATOM 366 C GLU A 23 2.891 27.060 -6.744 1.00 0.00 C ATOM 367 O GLU A 23 2.908 25.979 -7.332 1.00 0.00 O ATOM 368 CB GLU A 23 1.653 29.037 -7.647 1.00 0.00 C ATOM 369 CG GLU A 23 0.281 29.480 -8.128 1.00 0.00 C ATOM 370 CD GLU A 23 0.349 30.329 -9.383 1.00 0.00 C ATOM 371 OE1 GLU A 23 0.844 31.472 -9.300 1.00 0.00 O ATOM 372 OE2 GLU A 23 -0.093 29.849 -10.448 1.00 0.00 O ATOM 0 H GLU A 23 1.361 29.399 -5.226 1.00 0.00 H new ATOM 0 HA GLU A 23 0.765 27.231 -6.891 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.158 29.885 -7.184 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.252 28.740 -8.508 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.333 28.601 -8.321 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.212 30.046 -7.337 1.00 0.00 H new ATOM 379 N MET A 24 3.965 27.583 -6.161 1.00 0.00 N ATOM 380 CA MET A 24 5.254 26.902 -6.182 1.00 0.00 C ATOM 381 C MET A 24 5.190 25.593 -5.401 1.00 0.00 C ATOM 382 O MET A 24 5.766 24.585 -5.810 1.00 0.00 O ATOM 383 CB MET A 24 6.342 27.805 -5.597 1.00 0.00 C ATOM 384 CG MET A 24 7.002 28.706 -6.628 1.00 0.00 C ATOM 385 SD MET A 24 8.266 27.852 -7.590 1.00 0.00 S ATOM 386 CE MET A 24 8.482 28.993 -8.954 1.00 0.00 C ATOM 0 H MET A 24 3.968 28.476 -5.668 1.00 0.00 H new ATOM 0 HA MET A 24 5.499 26.675 -7.219 1.00 0.00 H new ATOM 0 HB2 MET A 24 5.907 28.423 -4.812 1.00 0.00 H new ATOM 0 HB3 MET A 24 7.105 27.184 -5.128 1.00 0.00 H new ATOM 0 HG2 MET A 24 6.241 29.098 -7.303 1.00 0.00 H new ATOM 0 HG3 MET A 24 7.451 29.561 -6.123 1.00 0.00 H new ATOM 0 HE1 MET A 24 9.235 28.603 -9.639 1.00 0.00 H new ATOM 0 HE2 MET A 24 7.536 29.110 -9.484 1.00 0.00 H new ATOM 0 HE3 MET A 24 8.806 29.961 -8.571 1.00 0.00 H new ATOM 396 N VAL A 25 4.485 25.616 -4.274 1.00 0.00 N ATOM 397 CA VAL A 25 4.343 24.430 -3.437 1.00 0.00 C ATOM 398 C VAL A 25 3.559 23.339 -4.157 1.00 0.00 C ATOM 399 O VAL A 25 3.992 22.188 -4.223 1.00 0.00 O ATOM 400 CB VAL A 25 3.638 24.762 -2.109 1.00 0.00 C ATOM 401 CG1 VAL A 25 3.469 23.507 -1.266 1.00 0.00 C ATOM 402 CG2 VAL A 25 4.413 25.826 -1.346 1.00 0.00 C ATOM 0 H VAL A 25 4.004 26.442 -3.920 1.00 0.00 H new ATOM 0 HA VAL A 25 5.350 24.070 -3.226 1.00 0.00 H new ATOM 0 HB VAL A 25 2.647 25.157 -2.333 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.969 23.761 -0.331 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.869 22.780 -1.813 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.448 23.080 -1.049 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.900 26.048 -0.410 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.417 25.461 -1.132 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.477 26.732 -1.949 1.00 0.00 H new ATOM 412 N HIS A 26 2.402 23.708 -4.698 1.00 0.00 N ATOM 413 CA HIS A 26 1.558 22.761 -5.417 1.00 0.00 C ATOM 414 C HIS A 26 2.279 22.215 -6.646 1.00 0.00 C ATOM 415 O HIS A 26 2.334 21.004 -6.858 1.00 0.00 O ATOM 416 CB HIS A 26 0.247 23.429 -5.835 1.00 0.00 C ATOM 417 CG HIS A 26 -0.905 22.478 -5.932 1.00 0.00 C ATOM 418 ND1 HIS A 26 -1.763 22.442 -7.011 1.00 0.00 N ATOM 419 CD2 HIS A 26 -1.339 21.523 -5.076 1.00 0.00 C ATOM 420 CE1 HIS A 26 -2.676 21.507 -6.814 1.00 0.00 C ATOM 421 NE2 HIS A 26 -2.440 20.934 -5.648 1.00 0.00 N ATOM 0 H HIS A 26 2.028 24.656 -4.652 1.00 0.00 H new ATOM 0 HA HIS A 26 1.336 21.929 -4.748 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.002 24.211 -5.117 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.388 23.915 -6.800 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.901 21.271 -4.121 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.478 21.255 -7.491 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.987 20.177 -5.238 1.00 0.00 H new ATOM 429 N ARG A 27 2.829 23.117 -7.453 1.00 0.00 N ATOM 430 CA ARG A 27 3.545 22.726 -8.661 1.00 0.00 C ATOM 431 C ARG A 27 4.687 21.769 -8.330 1.00 0.00 C ATOM 432 O ARG A 27 4.902 20.777 -9.027 1.00 0.00 O ATOM 433 CB ARG A 27 4.091 23.961 -9.378 1.00 0.00 C ATOM 434 CG ARG A 27 4.798 23.644 -10.686 1.00 0.00 C ATOM 435 CD ARG A 27 5.985 24.566 -10.916 1.00 0.00 C ATOM 436 NE ARG A 27 6.116 24.950 -12.319 1.00 0.00 N ATOM 437 CZ ARG A 27 5.253 25.741 -12.948 1.00 0.00 C ATOM 438 NH1 ARG A 27 4.203 26.229 -12.302 1.00 0.00 N ATOM 439 NH2 ARG A 27 5.440 26.045 -14.226 1.00 0.00 N ATOM 0 H ARG A 27 2.792 24.123 -7.292 1.00 0.00 H new ATOM 0 HA ARG A 27 2.844 22.213 -9.319 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.269 24.648 -9.577 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.785 24.478 -8.716 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.137 22.608 -10.676 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.095 23.741 -11.513 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.873 25.461 -10.304 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.899 24.069 -10.589 1.00 0.00 H new ATOM 0 HE ARG A 27 6.913 24.592 -12.845 1.00 0.00 H new ATOM 0 HH11 ARG A 27 4.056 25.998 -11.320 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.542 26.836 -12.787 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.247 25.671 -14.726 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.777 26.652 -14.708 1.00 0.00 H new ATOM 453 N CYS A 28 5.418 22.075 -7.264 1.00 0.00 N ATOM 454 CA CYS A 28 6.537 21.243 -6.839 1.00 0.00 C ATOM 455 C CYS A 28 6.064 19.840 -6.471 1.00 0.00 C ATOM 456 O CYS A 28 6.626 18.846 -6.928 1.00 0.00 O ATOM 457 CB CYS A 28 7.250 21.882 -5.645 1.00 0.00 C ATOM 458 SG CYS A 28 8.677 20.928 -5.034 1.00 0.00 S ATOM 0 H CYS A 28 5.255 22.894 -6.678 1.00 0.00 H new ATOM 0 HA CYS A 28 7.235 21.165 -7.672 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.587 22.879 -5.928 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.535 22.006 -4.832 1.00 0.00 H new ATOM 463 N GLU A 29 5.026 19.770 -5.643 1.00 0.00 N ATOM 464 CA GLU A 29 4.479 18.488 -5.213 1.00 0.00 C ATOM 465 C GLU A 29 4.147 17.607 -6.414 1.00 0.00 C ATOM 466 O GLU A 29 4.635 16.483 -6.528 1.00 0.00 O ATOM 467 CB GLU A 29 3.225 18.704 -4.362 1.00 0.00 C ATOM 468 CG GLU A 29 3.521 19.211 -2.961 1.00 0.00 C ATOM 469 CD GLU A 29 2.421 18.872 -1.974 1.00 0.00 C ATOM 470 OE1 GLU A 29 2.433 17.746 -1.434 1.00 0.00 O ATOM 471 OE2 GLU A 29 1.547 19.733 -1.741 1.00 0.00 O ATOM 0 H GLU A 29 4.548 20.584 -5.257 1.00 0.00 H new ATOM 0 HA GLU A 29 5.235 17.982 -4.612 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.572 19.416 -4.867 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.678 17.764 -4.291 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.461 18.781 -2.614 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.657 20.292 -2.991 1.00 0.00 H new ATOM 478 N LYS A 30 3.312 18.126 -7.308 1.00 0.00 N ATOM 479 CA LYS A 30 2.914 17.390 -8.501 1.00 0.00 C ATOM 480 C LYS A 30 4.136 16.938 -9.295 1.00 0.00 C ATOM 481 O LYS A 30 4.160 15.837 -9.845 1.00 0.00 O ATOM 482 CB LYS A 30 2.012 18.256 -9.383 1.00 0.00 C ATOM 483 CG LYS A 30 0.622 18.469 -8.809 1.00 0.00 C ATOM 484 CD LYS A 30 -0.382 18.820 -9.894 1.00 0.00 C ATOM 485 CE LYS A 30 -0.189 20.244 -10.392 1.00 0.00 C ATOM 486 NZ LYS A 30 0.809 20.316 -11.495 1.00 0.00 N ATOM 0 H LYS A 30 2.898 19.055 -7.228 1.00 0.00 H new ATOM 0 HA LYS A 30 2.361 16.506 -8.184 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.487 19.226 -9.532 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.923 17.791 -10.365 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.299 17.566 -8.292 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.652 19.268 -8.068 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.277 18.125 -10.727 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.394 18.703 -9.506 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.143 20.640 -10.740 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.136 20.876 -9.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.597 20.933 -11.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.171 19.363 -11.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.357 20.703 -12.348 1.00 0.00 H new ATOM 500 N LYS A 31 5.151 17.795 -9.348 1.00 0.00 N ATOM 501 CA LYS A 31 6.377 17.485 -10.073 1.00 0.00 C ATOM 502 C LYS A 31 7.084 16.282 -9.456 1.00 0.00 C ATOM 503 O LYS A 31 7.529 15.379 -10.165 1.00 0.00 O ATOM 504 CB LYS A 31 7.314 18.695 -10.073 1.00 0.00 C ATOM 505 CG LYS A 31 7.116 19.617 -11.263 1.00 0.00 C ATOM 506 CD LYS A 31 8.414 20.302 -11.659 1.00 0.00 C ATOM 507 CE LYS A 31 8.455 20.597 -13.151 1.00 0.00 C ATOM 508 NZ LYS A 31 8.889 19.410 -13.939 1.00 0.00 N ATOM 0 H LYS A 31 5.148 18.710 -8.897 1.00 0.00 H new ATOM 0 HA LYS A 31 6.110 17.240 -11.101 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.161 19.262 -9.155 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.346 18.345 -10.063 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.733 19.045 -12.108 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.365 20.369 -11.021 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.522 21.232 -11.100 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.259 19.668 -11.389 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.467 20.914 -13.486 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.137 21.427 -13.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.904 19.651 -14.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.842 19.123 -13.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.224 18.626 -13.780 1.00 0.00 H new ATOM 522 N CYS A 32 7.182 16.274 -8.131 1.00 0.00 N ATOM 523 CA CYS A 32 7.832 15.181 -7.418 1.00 0.00 C ATOM 524 C CYS A 32 7.106 13.862 -7.665 1.00 0.00 C ATOM 525 O CYS A 32 7.732 12.807 -7.763 1.00 0.00 O ATOM 526 CB CYS A 32 7.876 15.478 -5.917 1.00 0.00 C ATOM 527 SG CYS A 32 9.122 16.718 -5.440 1.00 0.00 S ATOM 0 H CYS A 32 6.819 17.013 -7.529 1.00 0.00 H new ATOM 0 HA CYS A 32 8.851 15.091 -7.794 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.893 15.825 -5.597 1.00 0.00 H new ATOM 0 HB3 CYS A 32 8.077 14.551 -5.380 1.00 0.00 H new ATOM 532 N GLU A 33 5.782 13.932 -7.766 1.00 0.00 N ATOM 533 CA GLU A 33 4.971 12.743 -8.002 1.00 0.00 C ATOM 534 C GLU A 33 5.078 12.291 -9.456 1.00 0.00 C ATOM 535 O GLU A 33 5.246 11.105 -9.736 1.00 0.00 O ATOM 536 CB GLU A 33 3.508 13.018 -7.647 1.00 0.00 C ATOM 537 CG GLU A 33 2.518 12.309 -8.557 1.00 0.00 C ATOM 538 CD GLU A 33 2.681 10.802 -8.534 1.00 0.00 C ATOM 539 OE1 GLU A 33 3.424 10.299 -7.666 1.00 0.00 O ATOM 540 OE2 GLU A 33 2.065 10.126 -9.384 1.00 0.00 O ATOM 0 H GLU A 33 5.249 14.798 -7.688 1.00 0.00 H new ATOM 0 HA GLU A 33 5.348 11.944 -7.363 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.328 12.709 -6.617 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.327 14.092 -7.694 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.503 12.566 -8.254 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.646 12.669 -9.578 1.00 0.00 H new ATOM 547 N GLU A 34 4.978 13.247 -10.375 1.00 0.00 N ATOM 548 CA GLU A 34 5.061 12.947 -11.799 1.00 0.00 C ATOM 549 C GLU A 34 6.410 12.325 -12.147 1.00 0.00 C ATOM 550 O GLU A 34 6.477 11.286 -12.805 1.00 0.00 O ATOM 551 CB GLU A 34 4.845 14.217 -12.624 1.00 0.00 C ATOM 552 CG GLU A 34 3.388 14.636 -12.726 1.00 0.00 C ATOM 553 CD GLU A 34 2.970 14.953 -14.149 1.00 0.00 C ATOM 554 OE1 GLU A 34 2.795 14.003 -14.942 1.00 0.00 O ATOM 555 OE2 GLU A 34 2.818 16.150 -14.470 1.00 0.00 O ATOM 0 H GLU A 34 4.840 14.234 -10.159 1.00 0.00 H new ATOM 0 HA GLU A 34 4.277 12.229 -12.039 1.00 0.00 H new ATOM 0 HB2 GLU A 34 5.418 15.031 -12.180 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.240 14.060 -13.628 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.756 13.838 -12.335 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.221 15.512 -12.099 1.00 0.00 H new ATOM 562 N LYS A 35 7.484 12.968 -11.700 1.00 0.00 N ATOM 563 CA LYS A 35 8.832 12.479 -11.961 1.00 0.00 C ATOM 564 C LYS A 35 9.071 11.142 -11.268 1.00 0.00 C ATOM 565 O LYS A 35 10.028 10.433 -11.577 1.00 0.00 O ATOM 566 CB LYS A 35 9.868 13.502 -11.489 1.00 0.00 C ATOM 567 CG LYS A 35 10.845 13.923 -12.573 1.00 0.00 C ATOM 568 CD LYS A 35 12.033 12.979 -12.650 1.00 0.00 C ATOM 569 CE LYS A 35 13.123 13.528 -13.558 1.00 0.00 C ATOM 570 NZ LYS A 35 14.009 14.489 -12.843 1.00 0.00 N ATOM 0 H LYS A 35 7.446 13.829 -11.155 1.00 0.00 H new ATOM 0 HA LYS A 35 8.936 12.334 -13.036 1.00 0.00 H new ATOM 0 HB2 LYS A 35 9.350 14.385 -11.116 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.426 13.082 -10.652 1.00 0.00 H new ATOM 0 HG2 LYS A 35 10.334 13.946 -13.536 1.00 0.00 H new ATOM 0 HG3 LYS A 35 11.196 14.936 -12.374 1.00 0.00 H new ATOM 0 HD2 LYS A 35 12.437 12.819 -11.650 1.00 0.00 H new ATOM 0 HD3 LYS A 35 11.704 12.008 -13.020 1.00 0.00 H new ATOM 0 HE2 LYS A 35 13.721 12.704 -13.947 1.00 0.00 H new ATOM 0 HE3 LYS A 35 12.666 14.023 -14.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 14.738 14.840 -13.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.443 15.288 -12.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 14.465 14.010 -12.040 1.00 0.00 H new ATOM 584 N PHE A 36 8.193 10.802 -10.330 1.00 0.00 N ATOM 585 CA PHE A 36 8.307 9.549 -9.594 1.00 0.00 C ATOM 586 C PHE A 36 7.884 8.368 -10.462 1.00 0.00 C ATOM 587 O PHE A 36 8.341 7.243 -10.263 1.00 0.00 O ATOM 588 CB PHE A 36 7.450 9.597 -8.327 1.00 0.00 C ATOM 589 CG PHE A 36 8.157 9.082 -7.105 1.00 0.00 C ATOM 590 CD1 PHE A 36 8.893 9.938 -6.302 1.00 0.00 C ATOM 591 CD2 PHE A 36 8.086 7.742 -6.761 1.00 0.00 C ATOM 592 CE1 PHE A 36 9.544 9.468 -5.177 1.00 0.00 C ATOM 593 CE2 PHE A 36 8.735 7.266 -5.638 1.00 0.00 C ATOM 594 CZ PHE A 36 9.466 8.129 -4.845 1.00 0.00 C ATOM 0 H PHE A 36 7.395 11.377 -10.062 1.00 0.00 H new ATOM 0 HA PHE A 36 9.352 9.416 -9.313 1.00 0.00 H new ATOM 0 HB2 PHE A 36 7.136 10.626 -8.149 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.545 9.011 -8.488 1.00 0.00 H new ATOM 0 HD1 PHE A 36 8.959 10.985 -6.558 1.00 0.00 H new ATOM 0 HD2 PHE A 36 7.517 7.062 -7.377 1.00 0.00 H new ATOM 0 HE1 PHE A 36 10.113 10.146 -4.558 1.00 0.00 H new ATOM 0 HE2 PHE A 36 8.671 6.219 -5.380 1.00 0.00 H new ATOM 0 HZ PHE A 36 9.975 7.758 -3.968 1.00 0.00 H new ATOM 604 N GLU A 37 7.007 8.633 -11.426 1.00 0.00 N ATOM 605 CA GLU A 37 6.520 7.592 -12.323 1.00 0.00 C ATOM 606 C GLU A 37 7.680 6.901 -13.034 1.00 0.00 C ATOM 607 O GLU A 37 8.808 7.394 -13.028 1.00 0.00 O ATOM 608 CB GLU A 37 5.557 8.185 -13.354 1.00 0.00 C ATOM 609 CG GLU A 37 4.154 8.410 -12.816 1.00 0.00 C ATOM 610 CD GLU A 37 3.288 9.216 -13.765 1.00 0.00 C ATOM 611 OE1 GLU A 37 3.847 9.873 -14.667 1.00 0.00 O ATOM 612 OE2 GLU A 37 2.049 9.188 -13.605 1.00 0.00 O ATOM 0 H GLU A 37 6.620 9.559 -11.605 1.00 0.00 H new ATOM 0 HA GLU A 37 5.989 6.852 -11.724 1.00 0.00 H new ATOM 0 HB2 GLU A 37 5.958 9.134 -13.709 1.00 0.00 H new ATOM 0 HB3 GLU A 37 5.505 7.519 -14.215 1.00 0.00 H new ATOM 0 HG2 GLU A 37 3.682 7.446 -12.629 1.00 0.00 H new ATOM 0 HG3 GLU A 37 4.215 8.926 -11.858 1.00 0.00 H new ATOM 619 N ARG A 38 7.394 5.756 -13.645 1.00 0.00 N ATOM 620 CA ARG A 38 8.413 4.995 -14.358 1.00 0.00 C ATOM 621 C ARG A 38 9.662 4.820 -13.499 1.00 0.00 C ATOM 622 O ARG A 38 10.784 4.879 -14.000 1.00 0.00 O ATOM 623 CB ARG A 38 8.777 5.694 -15.669 1.00 0.00 C ATOM 624 CG ARG A 38 7.720 5.547 -16.752 1.00 0.00 C ATOM 625 CD ARG A 38 7.715 6.742 -17.692 1.00 0.00 C ATOM 626 NE ARG A 38 6.958 7.865 -17.145 1.00 0.00 N ATOM 627 CZ ARG A 38 7.105 9.120 -17.557 1.00 0.00 C ATOM 628 NH1 ARG A 38 7.975 9.410 -18.514 1.00 0.00 N ATOM 629 NH2 ARG A 38 6.379 10.087 -17.011 1.00 0.00 N ATOM 0 H ARG A 38 6.465 5.335 -13.661 1.00 0.00 H new ATOM 0 HA ARG A 38 8.005 4.009 -14.580 1.00 0.00 H new ATOM 0 HB2 ARG A 38 8.939 6.754 -15.473 1.00 0.00 H new ATOM 0 HB3 ARG A 38 9.720 5.290 -16.037 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.905 4.636 -17.321 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.738 5.441 -16.291 1.00 0.00 H new ATOM 0 HD2 ARG A 38 8.741 7.056 -17.885 1.00 0.00 H new ATOM 0 HD3 ARG A 38 7.286 6.448 -18.650 1.00 0.00 H new ATOM 0 HE ARG A 38 6.280 7.676 -16.407 1.00 0.00 H new ATOM 0 HH11 ARG A 38 8.534 8.669 -18.937 1.00 0.00 H new ATOM 0 HH12 ARG A 38 8.085 10.374 -18.828 1.00 0.00 H new ATOM 0 HH21 ARG A 38 5.708 9.867 -16.275 1.00 0.00 H new ATOM 0 HH22 ARG A 38 6.492 11.050 -17.327 1.00 0.00 H new ATOM 643 N GLN A 39 9.457 4.606 -12.203 1.00 0.00 N ATOM 644 CA GLN A 39 10.566 4.424 -11.275 1.00 0.00 C ATOM 645 C GLN A 39 11.208 3.053 -11.455 1.00 0.00 C ATOM 646 O GLN A 39 12.394 2.949 -11.768 1.00 0.00 O ATOM 647 CB GLN A 39 10.084 4.590 -9.832 1.00 0.00 C ATOM 648 CG GLN A 39 10.950 5.526 -9.005 1.00 0.00 C ATOM 649 CD GLN A 39 12.406 5.106 -8.981 1.00 0.00 C ATOM 650 OE1 GLN A 39 12.753 4.057 -8.439 1.00 0.00 O ATOM 651 NE2 GLN A 39 13.269 5.926 -9.571 1.00 0.00 N ATOM 0 H GLN A 39 8.534 4.555 -11.773 1.00 0.00 H new ATOM 0 HA GLN A 39 11.315 5.186 -11.490 1.00 0.00 H new ATOM 0 HB2 GLN A 39 9.061 4.967 -9.841 1.00 0.00 H new ATOM 0 HB3 GLN A 39 10.059 3.612 -9.351 1.00 0.00 H new ATOM 0 HG2 GLN A 39 10.874 6.536 -9.408 1.00 0.00 H new ATOM 0 HG3 GLN A 39 10.569 5.560 -7.984 1.00 0.00 H new ATOM 0 HE21 GLN A 39 12.938 6.786 -10.008 1.00 0.00 H new ATOM 0 HE22 GLN A 39 14.263 5.696 -9.586 1.00 0.00 H new ATOM 660 N GLN A 40 10.417 2.004 -11.254 1.00 0.00 N ATOM 661 CA GLN A 40 10.909 0.638 -11.394 1.00 0.00 C ATOM 662 C GLN A 40 11.079 0.269 -12.864 1.00 0.00 C ATOM 663 O GLN A 40 10.667 1.014 -13.753 1.00 0.00 O ATOM 664 CB GLN A 40 9.951 -0.344 -10.717 1.00 0.00 C ATOM 665 CG GLN A 40 8.734 -0.685 -11.561 1.00 0.00 C ATOM 666 CD GLN A 40 7.906 0.535 -11.913 1.00 0.00 C ATOM 667 OE1 GLN A 40 7.388 1.223 -11.033 1.00 0.00 O ATOM 668 NE2 GLN A 40 7.779 0.811 -13.206 1.00 0.00 N ATOM 0 H GLN A 40 9.433 2.074 -10.994 1.00 0.00 H new ATOM 0 HA GLN A 40 11.883 0.578 -10.908 1.00 0.00 H new ATOM 0 HB2 GLN A 40 10.490 -1.262 -10.484 1.00 0.00 H new ATOM 0 HB3 GLN A 40 9.619 0.080 -9.769 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.059 -1.176 -12.479 1.00 0.00 H new ATOM 0 HG3 GLN A 40 8.111 -1.399 -11.022 1.00 0.00 H new ATOM 0 HE21 GLN A 40 8.226 0.213 -13.901 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.235 1.621 -13.504 1.00 0.00 H new ATOM 677 N ARG A 41 11.690 -0.885 -13.113 1.00 0.00 N ATOM 678 CA ARG A 41 11.917 -1.352 -14.475 1.00 0.00 C ATOM 679 C ARG A 41 10.639 -1.937 -15.069 1.00 0.00 C ATOM 680 O ARG A 41 10.492 -2.023 -16.288 1.00 0.00 O ATOM 681 CB ARG A 41 13.030 -2.401 -14.499 1.00 0.00 C ATOM 682 CG ARG A 41 14.397 -1.830 -14.841 1.00 0.00 C ATOM 683 CD ARG A 41 14.477 -1.412 -16.300 1.00 0.00 C ATOM 684 NE ARG A 41 15.754 -0.780 -16.619 1.00 0.00 N ATOM 685 CZ ARG A 41 15.985 -0.117 -17.747 1.00 0.00 C ATOM 686 NH1 ARG A 41 15.029 0.002 -18.657 1.00 0.00 N ATOM 687 NH2 ARG A 41 17.174 0.431 -17.965 1.00 0.00 N ATOM 0 H ARG A 41 12.037 -1.514 -12.389 1.00 0.00 H new ATOM 0 HA ARG A 41 12.220 -0.497 -15.079 1.00 0.00 H new ATOM 0 HB2 ARG A 41 13.082 -2.886 -13.524 1.00 0.00 H new ATOM 0 HB3 ARG A 41 12.775 -3.172 -15.226 1.00 0.00 H new ATOM 0 HG2 ARG A 41 14.603 -0.970 -14.203 1.00 0.00 H new ATOM 0 HG3 ARG A 41 15.166 -2.574 -14.632 1.00 0.00 H new ATOM 0 HD2 ARG A 41 14.336 -2.286 -16.936 1.00 0.00 H new ATOM 0 HD3 ARG A 41 13.664 -0.721 -16.524 1.00 0.00 H new ATOM 0 HE ARG A 41 16.510 -0.851 -15.938 1.00 0.00 H new ATOM 0 HH11 ARG A 41 14.113 -0.416 -18.492 1.00 0.00 H new ATOM 0 HH12 ARG A 41 15.209 0.512 -19.522 1.00 0.00 H new ATOM 0 HH21 ARG A 41 17.912 0.343 -17.266 1.00 0.00 H new ATOM 0 HH22 ARG A 41 17.350 0.940 -18.831 1.00 0.00 H new TER 701 ARG A 41