USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 329 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 10 CYS SG : rot 152:sc= 0.765 USER MOD Set 1.2: A 13 CYS SG : rot -54:sc= 0.0201 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -1.87 K(o=-2.9,f=-3.5) USER MOD Set 1.4: A 38 CYS SG : rot 135:sc= -1.79 USER MOD Set 2.1: A 27 CYS SG : rot 31:sc= 0.74 USER MOD Set 2.2: A 30 CYS SG : rot 61:sc= 0.716 USER MOD Set 2.3: A 51 CYS SG : rot -123:sc= -2.06! USER MOD Set 2.4: A 54 CYS SG : rot 142:sc= -0.451 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 173:sc= 0 (180deg=-0.0489) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc=-0.00305 X(o=-0.003,f=-0.13) USER MOD Single : A 20 ASN : amide:sc= -0.245 K(o=-0.25,f=-2.2!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.681 K(o=-0.68,f=-3.4!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.309 K(o=-0.31,f=-1.4) USER MOD Single : A 36 GLN : amide:sc= -3.48! C(o=-3.5!,f=-6.2!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=-0.0064) USER MOD ----------------------------------------------------------------- ATOM 106 N ALA A 8 -5.318 8.132 0.795 1.00 1.36 N ATOM 107 CA ALA A 8 -6.212 7.098 1.312 1.00 1.52 C ATOM 108 C ALA A 8 -7.251 6.682 0.267 1.00 1.56 C ATOM 109 O ALA A 8 -8.457 6.720 0.518 1.00 1.92 O ATOM 110 CB ALA A 8 -6.888 7.584 2.588 1.00 1.86 C ATOM 0 HA ALA A 8 -5.615 6.216 1.544 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -7.552 6.807 2.966 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -6.130 7.810 3.338 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -7.466 8.483 2.374 1.00 1.86 H new ATOM 116 N VAL A 9 -6.765 6.277 -0.908 1.00 1.42 N ATOM 117 CA VAL A 9 -7.635 5.844 -2.000 1.00 1.48 C ATOM 118 C VAL A 9 -7.023 4.651 -2.733 1.00 1.38 C ATOM 119 O VAL A 9 -5.921 4.748 -3.277 1.00 1.50 O ATOM 120 CB VAL A 9 -7.891 6.983 -3.014 1.00 1.67 C ATOM 121 CG1 VAL A 9 -8.893 7.984 -2.457 1.00 1.87 C ATOM 122 CG2 VAL A 9 -6.587 7.676 -3.391 1.00 1.71 C ATOM 0 H VAL A 9 -5.769 6.240 -1.127 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.587 5.555 -1.555 1.00 1.48 H new ATOM 0 HB VAL A 9 -8.314 6.544 -3.918 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.059 8.777 -3.186 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -9.836 7.478 -2.250 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.503 8.415 -1.535 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -6.792 8.473 -4.105 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.128 8.099 -2.497 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -5.907 6.952 -3.841 1.00 1.71 H new ATOM 132 N CYS A 10 -7.735 3.524 -2.731 1.00 1.22 N ATOM 133 CA CYS A 10 -7.254 2.310 -3.388 1.00 1.15 C ATOM 134 C CYS A 10 -7.096 2.522 -4.897 1.00 1.28 C ATOM 135 O CYS A 10 -7.693 3.432 -5.472 1.00 1.45 O ATOM 136 CB CYS A 10 -8.207 1.147 -3.101 1.00 1.07 C ATOM 137 SG CYS A 10 -7.775 -0.407 -3.949 1.00 1.15 S ATOM 0 H CYS A 10 -8.646 3.427 -2.282 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.271 2.068 -2.985 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.227 0.967 -2.026 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.215 1.439 -3.394 1.00 1.07 H new ATOM 0 HG CYS A 10 -8.207 -1.416 -3.253 1.00 1.15 H new ATOM 142 N SER A 11 -6.272 1.685 -5.526 1.00 1.24 N ATOM 143 CA SER A 11 -6.016 1.784 -6.963 1.00 1.40 C ATOM 144 C SER A 11 -6.693 0.651 -7.746 1.00 1.40 C ATOM 145 O SER A 11 -7.063 0.837 -8.906 1.00 1.56 O ATOM 146 CB SER A 11 -4.508 1.772 -7.230 1.00 1.47 C ATOM 147 OG SER A 11 -4.203 2.379 -8.475 1.00 1.98 O ATOM 0 H SER A 11 -5.769 0.929 -5.062 1.00 1.24 H new ATOM 0 HA SER A 11 -6.443 2.726 -7.308 1.00 1.40 H new ATOM 0 HB2 SER A 11 -3.990 2.299 -6.429 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.143 0.745 -7.224 1.00 1.47 H new ATOM 0 HG SER A 11 -3.234 2.359 -8.620 1.00 1.98 H new ATOM 153 N ILE A 12 -6.850 -0.519 -7.116 1.00 1.28 N ATOM 154 CA ILE A 12 -7.482 -1.661 -7.776 1.00 1.31 C ATOM 155 C ILE A 12 -8.988 -1.452 -7.901 1.00 1.40 C ATOM 156 O ILE A 12 -9.574 -1.685 -8.960 1.00 1.61 O ATOM 157 CB ILE A 12 -7.216 -2.979 -7.005 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.773 -3.447 -7.220 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.201 -4.064 -7.432 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.817 -2.993 -6.135 1.00 1.25 C ATOM 0 H ILE A 12 -6.550 -0.697 -6.158 1.00 1.28 H new ATOM 0 HA ILE A 12 -7.042 -1.738 -8.770 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.361 -2.787 -5.942 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.758 -4.536 -7.273 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.420 -3.076 -8.182 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -7.996 -4.980 -6.878 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.219 -3.734 -7.223 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -8.093 -4.254 -8.500 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.815 -3.362 -6.355 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.802 -1.904 -6.096 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.145 -3.386 -5.173 1.00 1.25 H new ATOM 172 N CYS A 13 -9.607 -1.033 -6.802 1.00 1.32 N ATOM 173 CA CYS A 13 -11.047 -0.811 -6.757 1.00 1.45 C ATOM 174 C CYS A 13 -11.400 0.669 -6.558 1.00 1.60 C ATOM 175 O CYS A 13 -12.499 1.096 -6.911 1.00 1.99 O ATOM 176 CB CYS A 13 -11.649 -1.662 -5.638 1.00 1.73 C ATOM 177 SG CYS A 13 -11.472 -0.951 -3.970 1.00 1.95 S ATOM 0 H CYS A 13 -9.128 -0.839 -5.923 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.468 -1.107 -7.718 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.709 -1.814 -5.844 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.178 -2.645 -5.652 1.00 1.73 H new ATOM 0 HG CYS A 13 -10.221 -0.679 -3.745 1.00 1.95 H new ATOM 182 N MET A 14 -10.465 1.445 -5.995 1.00 1.69 N ATOM 183 CA MET A 14 -10.676 2.875 -5.753 1.00 2.17 C ATOM 184 C MET A 14 -11.797 3.112 -4.739 1.00 2.06 C ATOM 185 O MET A 14 -12.946 3.366 -5.110 1.00 2.62 O ATOM 186 CB MET A 14 -10.980 3.609 -7.065 1.00 2.86 C ATOM 187 CG MET A 14 -9.744 3.899 -7.901 1.00 3.62 C ATOM 188 SD MET A 14 -9.960 3.481 -9.643 1.00 4.59 S ATOM 189 CE MET A 14 -11.306 4.572 -10.092 1.00 5.20 C ATOM 0 H MET A 14 -9.551 1.103 -5.698 1.00 1.69 H new ATOM 0 HA MET A 14 -9.753 3.276 -5.334 1.00 2.17 H new ATOM 0 HB2 MET A 14 -11.674 3.010 -7.654 1.00 2.86 H new ATOM 0 HB3 MET A 14 -11.483 4.549 -6.838 1.00 2.86 H new ATOM 0 HG2 MET A 14 -9.493 4.956 -7.815 1.00 3.62 H new ATOM 0 HG3 MET A 14 -8.900 3.337 -7.500 1.00 3.62 H new ATOM 0 HE1 MET A 14 -11.472 4.521 -11.168 1.00 5.20 H new ATOM 0 HE2 MET A 14 -12.212 4.266 -9.570 1.00 5.20 H new ATOM 0 HE3 MET A 14 -11.054 5.595 -9.812 1.00 5.20 H new ATOM 199 N ASP A 15 -11.443 3.037 -3.458 1.00 1.75 N ATOM 200 CA ASP A 15 -12.395 3.250 -2.372 1.00 1.84 C ATOM 201 C ASP A 15 -11.663 3.631 -1.086 1.00 1.75 C ATOM 202 O ASP A 15 -10.878 2.841 -0.552 1.00 2.34 O ATOM 203 CB ASP A 15 -13.238 1.990 -2.135 1.00 2.15 C ATOM 204 CG ASP A 15 -14.594 2.050 -2.819 1.00 2.58 C ATOM 205 OD1 ASP A 15 -15.273 3.092 -2.705 1.00 2.91 O ATOM 206 OD2 ASP A 15 -14.977 1.051 -3.463 1.00 3.12 O ATOM 0 H ASP A 15 -10.495 2.828 -3.146 1.00 1.75 H new ATOM 0 HA ASP A 15 -13.057 4.067 -2.659 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -12.692 1.119 -2.498 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -13.383 1.852 -1.064 1.00 2.15 H new ATOM 211 N GLY A 16 -11.926 4.840 -0.593 1.00 1.75 N ATOM 212 CA GLY A 16 -11.289 5.306 0.630 1.00 1.76 C ATOM 213 C GLY A 16 -12.001 4.807 1.876 1.00 1.79 C ATOM 214 O GLY A 16 -12.501 5.605 2.669 1.00 2.31 O ATOM 0 H GLY A 16 -12.570 5.507 -1.019 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -10.252 4.971 0.648 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -11.272 6.396 0.636 1.00 1.76 H new ATOM 218 N GLU A 17 -12.048 3.483 2.042 1.00 1.63 N ATOM 219 CA GLU A 17 -12.706 2.871 3.195 1.00 1.86 C ATOM 220 C GLU A 17 -12.042 1.540 3.561 1.00 2.02 C ATOM 221 O GLU A 17 -12.345 0.502 2.970 1.00 2.77 O ATOM 222 CB GLU A 17 -14.196 2.649 2.904 1.00 2.00 C ATOM 223 CG GLU A 17 -15.091 3.781 3.384 1.00 2.22 C ATOM 224 CD GLU A 17 -15.129 3.895 4.897 1.00 2.84 C ATOM 225 OE1 GLU A 17 -15.715 3.001 5.545 1.00 3.24 O ATOM 226 OE2 GLU A 17 -14.575 4.876 5.431 1.00 3.35 O ATOM 0 H GLU A 17 -11.637 2.815 1.390 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.606 3.551 4.041 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -14.332 2.522 1.830 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -14.515 1.721 3.378 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -14.738 4.722 2.961 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -16.103 3.623 3.010 1.00 2.22 H new ATOM 233 N SER A 18 -11.134 1.580 4.537 1.00 1.91 N ATOM 234 CA SER A 18 -10.429 0.377 4.983 1.00 2.27 C ATOM 235 C SER A 18 -11.389 -0.608 5.657 1.00 2.49 C ATOM 236 O SER A 18 -12.266 -0.209 6.424 1.00 3.16 O ATOM 237 CB SER A 18 -9.294 0.748 5.947 1.00 2.71 C ATOM 238 OG SER A 18 -8.603 -0.406 6.395 1.00 3.39 O ATOM 0 H SER A 18 -10.870 2.431 5.033 1.00 1.91 H new ATOM 0 HA SER A 18 -10.004 -0.107 4.104 1.00 2.27 H new ATOM 0 HB2 SER A 18 -8.597 1.422 5.449 1.00 2.71 H new ATOM 0 HB3 SER A 18 -9.702 1.286 6.803 1.00 2.71 H new ATOM 0 HG SER A 18 -7.884 -0.140 7.006 1.00 3.39 H new ATOM 244 N GLN A 19 -11.213 -1.898 5.360 1.00 2.13 N ATOM 245 CA GLN A 19 -12.060 -2.947 5.927 1.00 2.49 C ATOM 246 C GLN A 19 -11.235 -4.182 6.298 1.00 2.28 C ATOM 247 O GLN A 19 -10.157 -4.400 5.750 1.00 2.07 O ATOM 248 CB GLN A 19 -13.154 -3.335 4.929 1.00 2.82 C ATOM 249 CG GLN A 19 -14.504 -3.604 5.571 1.00 3.40 C ATOM 250 CD GLN A 19 -15.330 -2.345 5.753 1.00 4.01 C ATOM 251 OE1 GLN A 19 -15.563 -1.600 4.801 1.00 4.50 O ATOM 252 NE2 GLN A 19 -15.778 -2.099 6.979 1.00 4.46 N ATOM 0 H GLN A 19 -10.489 -2.240 4.728 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.519 -2.556 6.835 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.264 -2.536 4.196 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -12.837 -4.225 4.385 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -15.059 -4.312 4.955 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -14.352 -4.077 6.541 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -15.562 -2.743 7.740 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -16.338 -1.266 7.160 1.00 4.46 H new ATOM 261 N ASN A 20 -11.751 -4.990 7.227 1.00 2.65 N ATOM 262 CA ASN A 20 -11.059 -6.207 7.667 1.00 2.67 C ATOM 263 C ASN A 20 -10.779 -7.140 6.491 1.00 2.02 C ATOM 264 O ASN A 20 -9.647 -7.587 6.303 1.00 2.36 O ATOM 265 CB ASN A 20 -11.889 -6.941 8.724 1.00 3.28 C ATOM 266 CG ASN A 20 -11.053 -7.436 9.893 1.00 4.11 C ATOM 267 OD1 ASN A 20 -9.955 -6.938 10.143 1.00 4.65 O ATOM 268 ND2 ASN A 20 -11.571 -8.424 10.616 1.00 4.67 N ATOM 0 H ASN A 20 -12.645 -4.825 7.690 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.106 -5.907 8.103 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -12.666 -6.274 9.096 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -12.393 -7.789 8.259 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -11.055 -8.798 11.412 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -12.484 -8.808 10.374 1.00 4.67 H new ATOM 275 N SER A 21 -11.815 -7.426 5.702 1.00 1.75 N ATOM 276 CA SER A 21 -11.675 -8.303 4.541 1.00 1.96 C ATOM 277 C SER A 21 -10.688 -7.713 3.530 1.00 1.96 C ATOM 278 O SER A 21 -9.988 -8.447 2.835 1.00 2.67 O ATOM 279 CB SER A 21 -13.040 -8.535 3.883 1.00 2.65 C ATOM 280 OG SER A 21 -12.947 -9.479 2.830 1.00 3.14 O ATOM 0 H SER A 21 -12.758 -7.064 5.846 1.00 1.75 H new ATOM 0 HA SER A 21 -11.282 -9.262 4.880 1.00 1.96 H new ATOM 0 HB2 SER A 21 -13.751 -8.888 4.630 1.00 2.65 H new ATOM 0 HB3 SER A 21 -13.425 -7.592 3.496 1.00 2.65 H new ATOM 0 HG SER A 21 -13.831 -9.610 2.429 1.00 3.14 H new ATOM 286 N ASN A 22 -10.635 -6.379 3.458 1.00 1.45 N ATOM 287 CA ASN A 22 -9.731 -5.691 2.537 1.00 1.59 C ATOM 288 C ASN A 22 -9.239 -4.377 3.145 1.00 1.50 C ATOM 289 O ASN A 22 -9.905 -3.345 3.039 1.00 1.99 O ATOM 290 CB ASN A 22 -10.427 -5.423 1.193 1.00 2.13 C ATOM 291 CG ASN A 22 -11.806 -4.802 1.349 1.00 2.62 C ATOM 292 OD1 ASN A 22 -12.666 -5.334 2.051 1.00 3.11 O ATOM 293 ND2 ASN A 22 -12.030 -3.669 0.687 1.00 3.14 N ATOM 0 H ASN A 22 -11.208 -5.756 4.027 1.00 1.45 H new ATOM 0 HA ASN A 22 -8.871 -6.337 2.361 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -9.803 -4.761 0.593 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -10.517 -6.360 0.644 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -12.939 -3.212 0.752 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -11.292 -3.258 0.115 1.00 3.14 H new ATOM 300 N VAL A 23 -8.070 -4.421 3.792 1.00 1.22 N ATOM 301 CA VAL A 23 -7.495 -3.228 4.421 1.00 1.33 C ATOM 302 C VAL A 23 -6.594 -2.474 3.445 1.00 1.18 C ATOM 303 O VAL A 23 -5.626 -3.030 2.922 1.00 1.44 O ATOM 304 CB VAL A 23 -6.680 -3.561 5.695 1.00 1.53 C ATOM 305 CG1 VAL A 23 -7.605 -3.864 6.863 1.00 1.78 C ATOM 306 CG2 VAL A 23 -5.724 -4.720 5.452 1.00 1.50 C ATOM 0 H VAL A 23 -7.506 -5.265 3.894 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.341 -2.603 4.708 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.084 -2.684 5.947 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.011 -4.095 7.747 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.233 -2.996 7.064 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -8.235 -4.718 6.616 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.167 -4.929 6.365 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -6.291 -5.605 5.162 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.029 -4.457 4.655 1.00 1.50 H new ATOM 316 N ILE A 24 -6.921 -1.204 3.212 1.00 0.95 N ATOM 317 CA ILE A 24 -6.146 -0.362 2.307 1.00 0.84 C ATOM 318 C ILE A 24 -4.813 0.033 2.951 1.00 0.93 C ATOM 319 O ILE A 24 -4.749 0.948 3.774 1.00 1.20 O ATOM 320 CB ILE A 24 -6.947 0.898 1.889 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.180 1.701 0.839 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.282 1.768 3.095 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.071 2.597 0.006 1.00 1.07 C ATOM 0 H ILE A 24 -7.720 -0.736 3.640 1.00 0.95 H new ATOM 0 HA ILE A 24 -5.938 -0.939 1.406 1.00 0.84 H new ATOM 0 HB ILE A 24 -7.887 0.564 1.449 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.426 2.311 1.337 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.650 1.013 0.180 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.844 2.643 2.768 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -7.882 1.195 3.802 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.360 2.089 3.579 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.465 3.139 -0.720 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -7.809 1.990 -0.518 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.581 3.308 0.656 1.00 1.07 H new ATOM 335 N LEU A 25 -3.753 -0.687 2.583 1.00 0.83 N ATOM 336 CA LEU A 25 -2.421 -0.437 3.134 1.00 0.96 C ATOM 337 C LEU A 25 -1.636 0.553 2.279 1.00 0.97 C ATOM 338 O LEU A 25 -1.786 0.587 1.056 1.00 0.91 O ATOM 339 CB LEU A 25 -1.633 -1.749 3.253 1.00 1.00 C ATOM 340 CG LEU A 25 -2.459 -2.973 3.653 1.00 1.18 C ATOM 341 CD1 LEU A 25 -1.614 -4.238 3.583 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.039 -2.796 5.050 1.00 2.07 C ATOM 0 H LEU A 25 -3.791 -1.448 1.905 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.556 -0.003 4.125 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.152 -1.953 2.296 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -0.839 -1.611 3.987 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.284 -3.072 2.948 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.220 -5.097 3.871 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.250 -4.376 2.565 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -0.767 -4.148 4.263 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -3.623 -3.677 5.316 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.228 -2.668 5.767 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -3.682 -1.916 5.068 1.00 2.07 H new ATOM 354 N PHE A 26 -0.790 1.349 2.933 1.00 1.12 N ATOM 355 CA PHE A 26 0.035 2.336 2.243 1.00 1.20 C ATOM 356 C PHE A 26 1.430 1.776 1.979 1.00 1.32 C ATOM 357 O PHE A 26 1.908 0.909 2.712 1.00 1.44 O ATOM 358 CB PHE A 26 0.142 3.621 3.072 1.00 1.34 C ATOM 359 CG PHE A 26 -1.084 4.493 3.018 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.352 3.946 3.154 1.00 1.45 C ATOM 361 CD2 PHE A 26 -0.967 5.862 2.835 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.476 4.749 3.111 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.087 6.669 2.791 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.344 6.111 2.929 1.00 1.79 C ATOM 0 H PHE A 26 -0.659 1.328 3.944 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.440 2.568 1.290 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.340 3.355 4.110 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.999 4.196 2.722 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.462 2.881 3.295 1.00 1.45 H new ATOM 0 HD2 PHE A 26 0.013 6.303 2.725 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.457 4.311 3.220 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -1.981 7.734 2.649 1.00 1.75 H new ATOM 0 HZ PHE A 26 -4.222 6.740 2.894 1.00 1.79 H new ATOM 374 N CYS A 27 2.078 2.275 0.927 1.00 1.41 N ATOM 375 CA CYS A 27 3.421 1.819 0.562 1.00 1.61 C ATOM 376 C CYS A 27 4.449 2.207 1.631 1.00 1.74 C ATOM 377 O CYS A 27 4.096 2.697 2.704 1.00 1.77 O ATOM 378 CB CYS A 27 3.834 2.449 -0.776 1.00 1.85 C ATOM 379 SG CYS A 27 3.764 1.332 -2.214 1.00 2.57 S ATOM 0 H CYS A 27 1.696 2.994 0.313 1.00 1.41 H new ATOM 0 HA CYS A 27 3.396 0.733 0.478 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.189 3.306 -0.970 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.851 2.830 -0.681 1.00 1.85 H new ATOM 0 HG CYS A 27 2.814 0.462 -2.042 1.00 2.57 H new ATOM 384 N ASP A 28 5.725 2.003 1.307 1.00 1.97 N ATOM 385 CA ASP A 28 6.821 2.348 2.208 1.00 2.26 C ATOM 386 C ASP A 28 7.745 3.398 1.576 1.00 1.98 C ATOM 387 O ASP A 28 8.665 3.897 2.226 1.00 2.42 O ATOM 388 CB ASP A 28 7.621 1.095 2.571 1.00 2.91 C ATOM 389 CG ASP A 28 8.015 1.061 4.035 1.00 3.83 C ATOM 390 OD1 ASP A 28 7.120 1.186 4.898 1.00 4.25 O ATOM 391 OD2 ASP A 28 9.222 0.906 4.320 1.00 4.50 O ATOM 0 H ASP A 28 6.025 1.598 0.421 1.00 1.97 H new ATOM 0 HA ASP A 28 6.392 2.773 3.115 1.00 2.26 H new ATOM 0 HB2 ASP A 28 7.030 0.210 2.337 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.519 1.050 1.955 1.00 2.91 H new ATOM 396 N MET A 29 7.500 3.720 0.300 1.00 1.83 N ATOM 397 CA MET A 29 8.309 4.693 -0.424 1.00 2.30 C ATOM 398 C MET A 29 7.432 5.612 -1.285 1.00 2.71 C ATOM 399 O MET A 29 7.583 6.834 -1.256 1.00 3.26 O ATOM 400 CB MET A 29 9.325 3.956 -1.307 1.00 2.40 C ATOM 401 CG MET A 29 10.066 4.851 -2.287 1.00 2.84 C ATOM 402 SD MET A 29 11.288 5.906 -1.480 1.00 3.41 S ATOM 403 CE MET A 29 12.799 5.001 -1.807 1.00 3.85 C ATOM 0 H MET A 29 6.742 3.315 -0.250 1.00 1.83 H new ATOM 0 HA MET A 29 8.835 5.315 0.301 1.00 2.30 H new ATOM 0 HB2 MET A 29 10.052 3.458 -0.666 1.00 2.40 H new ATOM 0 HB3 MET A 29 8.806 3.177 -1.865 1.00 2.40 H new ATOM 0 HG2 MET A 29 10.563 4.232 -3.034 1.00 2.84 H new ATOM 0 HG3 MET A 29 9.347 5.475 -2.818 1.00 2.84 H new ATOM 0 HE1 MET A 29 13.644 5.532 -1.368 1.00 3.85 H new ATOM 0 HE2 MET A 29 12.729 4.005 -1.369 1.00 3.85 H new ATOM 0 HE3 MET A 29 12.945 4.914 -2.884 1.00 3.85 H new ATOM 413 N CYS A 30 6.524 5.006 -2.054 1.00 2.69 N ATOM 414 CA CYS A 30 5.622 5.754 -2.942 1.00 3.19 C ATOM 415 C CYS A 30 4.403 6.305 -2.200 1.00 2.97 C ATOM 416 O CYS A 30 3.824 7.311 -2.616 1.00 3.58 O ATOM 417 CB CYS A 30 5.144 4.857 -4.091 1.00 4.05 C ATOM 418 SG CYS A 30 6.282 3.500 -4.505 1.00 5.06 S ATOM 0 H CYS A 30 6.392 3.995 -2.081 1.00 2.69 H new ATOM 0 HA CYS A 30 6.191 6.597 -3.333 1.00 3.19 H new ATOM 0 HB2 CYS A 30 4.174 4.435 -3.827 1.00 4.05 H new ATOM 0 HB3 CYS A 30 4.993 5.472 -4.978 1.00 4.05 H new ATOM 0 HG CYS A 30 6.423 2.722 -3.473 1.00 5.06 H new ATOM 423 N ASN A 31 4.000 5.624 -1.126 1.00 2.45 N ATOM 424 CA ASN A 31 2.831 6.016 -0.336 1.00 2.64 C ATOM 425 C ASN A 31 1.532 5.554 -1.011 1.00 2.09 C ATOM 426 O ASN A 31 0.442 5.995 -0.637 1.00 2.28 O ATOM 427 CB ASN A 31 2.804 7.535 -0.112 1.00 3.36 C ATOM 428 CG ASN A 31 2.648 7.905 1.352 1.00 4.18 C ATOM 429 OD1 ASN A 31 1.884 7.280 2.086 1.00 4.78 O ATOM 430 ND2 ASN A 31 3.377 8.928 1.784 1.00 4.65 N ATOM 0 H ASN A 31 4.472 4.789 -0.780 1.00 2.45 H new ATOM 0 HA ASN A 31 2.907 5.526 0.635 1.00 2.64 H new ATOM 0 HB2 ASN A 31 3.725 7.972 -0.498 1.00 3.36 H new ATOM 0 HB3 ASN A 31 1.982 7.968 -0.682 1.00 3.36 H new ATOM 0 HD21 ASN A 31 3.315 9.223 2.759 1.00 4.65 H new ATOM 0 HD22 ASN A 31 3.998 9.419 1.141 1.00 4.65 H new ATOM 437 N LEU A 32 1.653 4.660 -2.002 1.00 1.69 N ATOM 438 CA LEU A 32 0.494 4.140 -2.714 1.00 1.44 C ATOM 439 C LEU A 32 -0.419 3.363 -1.770 1.00 1.30 C ATOM 440 O LEU A 32 0.053 2.583 -0.940 1.00 1.46 O ATOM 441 CB LEU A 32 0.944 3.240 -3.867 1.00 1.76 C ATOM 442 CG LEU A 32 -0.077 3.067 -4.992 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.628 2.832 -6.321 1.00 2.10 C ATOM 444 CD2 LEU A 32 -1.025 1.919 -4.678 1.00 2.03 C ATOM 0 H LEU A 32 2.546 4.286 -2.324 1.00 1.69 H new ATOM 0 HA LEU A 32 -0.066 4.983 -3.118 1.00 1.44 H new ATOM 0 HB2 LEU A 32 1.861 3.649 -4.290 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.189 2.257 -3.465 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.662 3.983 -5.072 1.00 1.62 H new ATOM 0 HD11 LEU A 32 -0.114 2.711 -7.110 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.266 3.686 -6.550 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.238 1.931 -6.255 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.745 1.810 -5.489 1.00 2.03 H new ATOM 0 HD22 LEU A 32 -0.456 0.996 -4.571 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.554 2.128 -3.748 1.00 2.03 H new ATOM 456 N ALA A 33 -1.728 3.576 -1.897 1.00 1.17 N ATOM 457 CA ALA A 33 -2.697 2.893 -1.048 1.00 1.05 C ATOM 458 C ALA A 33 -3.546 1.915 -1.850 1.00 0.96 C ATOM 459 O ALA A 33 -4.220 2.305 -2.802 1.00 1.10 O ATOM 460 CB ALA A 33 -3.589 3.904 -0.345 1.00 1.13 C ATOM 0 H ALA A 33 -2.139 4.215 -2.578 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.143 2.325 -0.301 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.307 3.379 0.285 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -2.977 4.562 0.272 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.123 4.497 -1.088 1.00 1.13 H new ATOM 466 N VAL A 34 -3.516 0.645 -1.445 1.00 0.82 N ATOM 467 CA VAL A 34 -4.292 -0.404 -2.105 1.00 0.77 C ATOM 468 C VAL A 34 -4.598 -1.527 -1.123 1.00 0.66 C ATOM 469 O VAL A 34 -3.710 -1.975 -0.396 1.00 0.62 O ATOM 470 CB VAL A 34 -3.548 -1.020 -3.318 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.643 -0.126 -4.546 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.095 -1.311 -2.975 1.00 0.76 C ATOM 0 H VAL A 34 -2.958 0.317 -0.657 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.208 0.068 -2.460 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.039 -1.963 -3.557 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -3.110 -0.590 -5.376 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.690 0.009 -4.817 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -3.197 0.844 -4.325 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.596 -1.742 -3.843 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.595 -0.384 -2.692 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.051 -2.015 -2.144 1.00 0.76 H new ATOM 482 N HIS A 35 -5.843 -1.995 -1.109 1.00 0.69 N ATOM 483 CA HIS A 35 -6.217 -3.085 -0.212 1.00 0.66 C ATOM 484 C HIS A 35 -5.354 -4.313 -0.495 1.00 0.59 C ATOM 485 O HIS A 35 -5.196 -4.714 -1.650 1.00 0.67 O ATOM 486 CB HIS A 35 -7.695 -3.461 -0.359 1.00 0.77 C ATOM 487 CG HIS A 35 -8.647 -2.311 -0.229 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.259 -1.767 -1.329 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.070 -1.658 0.881 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.039 -0.804 -0.873 1.00 1.55 C ATOM 491 NE2 HIS A 35 -9.959 -0.699 0.463 1.00 1.49 N ATOM 0 H HIS A 35 -6.599 -1.644 -1.697 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.053 -2.740 0.809 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -7.842 -3.929 -1.332 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -7.943 -4.208 0.395 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.766 -1.854 1.899 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.662 -0.180 -1.496 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.461 -0.036 1.053 1.00 1.49 H new ATOM 499 N GLN A 36 -4.801 -4.910 0.560 1.00 0.62 N ATOM 500 CA GLN A 36 -3.959 -6.102 0.412 1.00 0.70 C ATOM 501 C GLN A 36 -4.736 -7.256 -0.233 1.00 0.75 C ATOM 502 O GLN A 36 -4.136 -8.169 -0.799 1.00 0.89 O ATOM 503 CB GLN A 36 -3.392 -6.551 1.767 1.00 0.86 C ATOM 504 CG GLN A 36 -4.381 -6.470 2.922 1.00 0.88 C ATOM 505 CD GLN A 36 -4.702 -7.823 3.529 1.00 0.98 C ATOM 506 OE1 GLN A 36 -3.975 -8.797 3.334 1.00 1.59 O ATOM 507 NE2 GLN A 36 -5.796 -7.888 4.280 1.00 0.99 N ATOM 0 H GLN A 36 -4.918 -4.592 1.522 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.131 -5.832 -0.243 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.041 -7.579 1.677 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.523 -5.937 2.005 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -3.974 -5.819 3.696 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.304 -6.008 2.570 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -6.371 -7.057 4.416 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.061 -8.769 4.720 1.00 0.99 H new ATOM 516 N GLU A 37 -6.069 -7.192 -0.175 1.00 0.74 N ATOM 517 CA GLU A 37 -6.918 -8.215 -0.780 1.00 0.87 C ATOM 518 C GLU A 37 -7.221 -7.851 -2.230 1.00 0.92 C ATOM 519 O GLU A 37 -7.528 -8.712 -3.054 1.00 1.09 O ATOM 520 CB GLU A 37 -8.224 -8.369 0.004 1.00 0.93 C ATOM 521 CG GLU A 37 -8.660 -9.816 0.173 1.00 1.48 C ATOM 522 CD GLU A 37 -8.151 -10.441 1.458 1.00 1.94 C ATOM 523 OE1 GLU A 37 -6.971 -10.216 1.808 1.00 2.59 O ATOM 524 OE2 GLU A 37 -8.932 -11.160 2.116 1.00 2.46 O ATOM 0 H GLU A 37 -6.582 -6.440 0.286 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.385 -9.165 -0.752 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.104 -7.916 0.988 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.013 -7.817 -0.507 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -9.749 -9.866 0.157 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -8.302 -10.399 -0.675 1.00 1.48 H new ATOM 531 N CYS A 38 -7.118 -6.558 -2.522 1.00 0.83 N ATOM 532 CA CYS A 38 -7.358 -6.029 -3.847 1.00 0.95 C ATOM 533 C CYS A 38 -6.185 -6.356 -4.759 1.00 1.02 C ATOM 534 O CYS A 38 -6.365 -6.765 -5.906 1.00 1.19 O ATOM 535 CB CYS A 38 -7.529 -4.516 -3.753 1.00 0.94 C ATOM 536 SG CYS A 38 -9.157 -3.897 -4.279 1.00 1.48 S ATOM 0 H CYS A 38 -6.863 -5.848 -1.836 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.261 -6.479 -4.261 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.355 -4.208 -2.722 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.761 -4.039 -4.362 1.00 0.94 H new ATOM 0 HG CYS A 38 -9.592 -3.030 -3.414 1.00 1.48 H new ATOM 541 N TYR A 39 -4.977 -6.164 -4.231 1.00 0.92 N ATOM 542 CA TYR A 39 -3.763 -6.433 -4.992 1.00 1.03 C ATOM 543 C TYR A 39 -3.479 -7.936 -5.090 1.00 1.18 C ATOM 544 O TYR A 39 -2.876 -8.398 -6.060 1.00 1.37 O ATOM 545 CB TYR A 39 -2.566 -5.715 -4.360 1.00 0.96 C ATOM 546 CG TYR A 39 -1.520 -5.269 -5.363 1.00 1.12 C ATOM 547 CD1 TYR A 39 -0.686 -6.192 -5.988 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.366 -3.925 -5.684 1.00 1.53 C ATOM 549 CE1 TYR A 39 0.270 -5.785 -6.901 1.00 1.87 C ATOM 550 CE2 TYR A 39 -0.411 -3.513 -6.596 1.00 1.72 C ATOM 551 CZ TYR A 39 0.404 -4.447 -7.201 1.00 1.59 C ATOM 552 OH TYR A 39 1.356 -4.039 -8.106 1.00 1.87 O ATOM 0 H TYR A 39 -4.815 -5.824 -3.283 1.00 0.92 H new ATOM 0 HA TYR A 39 -3.918 -6.053 -6.002 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -2.925 -4.844 -3.812 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.099 -6.379 -3.633 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -0.787 -7.242 -5.756 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -2.003 -3.190 -5.213 1.00 1.53 H new ATOM 0 HE1 TYR A 39 0.909 -6.514 -7.377 1.00 1.87 H new ATOM 0 HE2 TYR A 39 -0.304 -2.465 -6.833 1.00 1.72 H new ATOM 0 HH TYR A 39 1.318 -3.065 -8.204 1.00 1.87 H new ATOM 562 N GLY A 40 -3.912 -8.691 -4.078 1.00 1.18 N ATOM 563 CA GLY A 40 -3.690 -10.129 -4.066 1.00 1.43 C ATOM 564 C GLY A 40 -2.583 -10.541 -3.107 1.00 1.35 C ATOM 565 O GLY A 40 -1.882 -11.525 -3.345 1.00 1.68 O ATOM 0 H GLY A 40 -4.413 -8.330 -3.266 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.615 -10.634 -3.786 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.437 -10.462 -5.072 1.00 1.43 H new ATOM 569 N VAL A 41 -2.434 -9.785 -2.019 1.00 1.19 N ATOM 570 CA VAL A 41 -1.414 -10.067 -1.012 1.00 1.17 C ATOM 571 C VAL A 41 -1.921 -11.108 -0.015 1.00 1.34 C ATOM 572 O VAL A 41 -3.076 -11.051 0.409 1.00 1.45 O ATOM 573 CB VAL A 41 -1.010 -8.783 -0.252 1.00 1.07 C ATOM 574 CG1 VAL A 41 0.158 -9.052 0.684 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.673 -7.662 -1.226 1.00 1.28 C ATOM 0 H VAL A 41 -3.010 -8.969 -1.813 1.00 1.19 H new ATOM 0 HA VAL A 41 -0.538 -10.457 -1.530 1.00 1.17 H new ATOM 0 HB VAL A 41 -1.861 -8.466 0.351 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.424 -8.134 1.207 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.125 -9.814 1.410 1.00 1.22 H new ATOM 0 HG13 VAL A 41 1.014 -9.401 0.107 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.392 -6.768 -0.669 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.157 -7.970 -1.862 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.543 -7.444 -1.845 1.00 1.28 H new ATOM 585 N PRO A 42 -1.065 -12.079 0.374 1.00 1.57 N ATOM 586 CA PRO A 42 -1.438 -13.135 1.323 1.00 1.85 C ATOM 587 C PRO A 42 -2.156 -12.590 2.559 1.00 1.54 C ATOM 588 O PRO A 42 -3.238 -13.062 2.911 1.00 1.66 O ATOM 589 CB PRO A 42 -0.094 -13.759 1.706 1.00 2.31 C ATOM 590 CG PRO A 42 0.774 -13.532 0.518 1.00 2.31 C ATOM 591 CD PRO A 42 0.333 -12.225 -0.085 1.00 1.78 C ATOM 0 HA PRO A 42 -2.141 -13.844 0.886 1.00 1.85 H new ATOM 0 HB2 PRO A 42 0.322 -13.289 2.597 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -0.198 -14.822 1.925 1.00 2.31 H new ATOM 0 HG2 PRO A 42 1.824 -13.492 0.806 1.00 2.31 H new ATOM 0 HG3 PRO A 42 0.671 -14.346 -0.200 1.00 2.31 H new ATOM 0 HD2 PRO A 42 0.955 -11.397 0.256 1.00 1.78 H new ATOM 0 HD3 PRO A 42 0.397 -12.245 -1.173 1.00 1.78 H new ATOM 599 N TYR A 43 -1.552 -11.593 3.210 1.00 1.33 N ATOM 600 CA TYR A 43 -2.141 -10.982 4.400 1.00 1.25 C ATOM 601 C TYR A 43 -1.366 -9.725 4.810 1.00 1.39 C ATOM 602 O TYR A 43 -0.453 -9.293 4.105 1.00 1.72 O ATOM 603 CB TYR A 43 -2.178 -11.990 5.558 1.00 1.44 C ATOM 604 CG TYR A 43 -0.813 -12.354 6.105 1.00 1.93 C ATOM 605 CD1 TYR A 43 0.034 -13.201 5.404 1.00 2.52 C ATOM 606 CD2 TYR A 43 -0.376 -11.850 7.324 1.00 2.76 C ATOM 607 CE1 TYR A 43 1.278 -13.537 5.900 1.00 3.43 C ATOM 608 CE2 TYR A 43 0.867 -12.181 7.827 1.00 3.65 C ATOM 609 CZ TYR A 43 1.691 -13.026 7.112 1.00 3.86 C ATOM 610 OH TYR A 43 2.930 -13.358 7.610 1.00 4.92 O ATOM 0 H TYR A 43 -0.656 -11.193 2.932 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.163 -10.688 4.160 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -2.783 -11.577 6.365 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -2.676 -12.898 5.219 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -0.285 -13.604 4.454 1.00 2.52 H new ATOM 0 HD2 TYR A 43 -1.018 -11.189 7.887 1.00 2.76 H new ATOM 0 HE1 TYR A 43 1.925 -14.197 5.341 1.00 3.43 H new ATOM 0 HE2 TYR A 43 1.193 -11.780 8.776 1.00 3.65 H new ATOM 0 HH TYR A 43 3.066 -12.913 8.472 1.00 4.92 H new ATOM 620 N ILE A 44 -1.736 -9.146 5.953 1.00 1.56 N ATOM 621 CA ILE A 44 -1.073 -7.942 6.456 1.00 1.89 C ATOM 622 C ILE A 44 0.347 -8.260 6.933 1.00 2.05 C ATOM 623 O ILE A 44 0.531 -9.027 7.880 1.00 2.28 O ATOM 624 CB ILE A 44 -1.859 -7.293 7.620 1.00 2.26 C ATOM 625 CG1 ILE A 44 -3.341 -7.132 7.252 1.00 2.82 C ATOM 626 CG2 ILE A 44 -1.251 -5.944 7.984 1.00 2.63 C ATOM 627 CD1 ILE A 44 -4.242 -8.188 7.862 1.00 3.46 C ATOM 0 H ILE A 44 -2.490 -9.491 6.547 1.00 1.56 H new ATOM 0 HA ILE A 44 -1.034 -7.237 5.625 1.00 1.89 H new ATOM 0 HB ILE A 44 -1.792 -7.950 8.487 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -3.681 -6.148 7.574 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -3.442 -7.164 6.167 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -1.815 -5.500 8.804 1.00 2.63 H new ATOM 0 HG22 ILE A 44 -0.214 -6.083 8.290 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -1.288 -5.283 7.118 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -5.273 -8.007 7.557 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -3.930 -9.175 7.520 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -4.172 -8.142 8.949 1.00 3.46 H new ATOM 639 N PRO A 45 1.373 -7.675 6.280 1.00 2.07 N ATOM 640 CA PRO A 45 2.782 -7.901 6.643 1.00 2.37 C ATOM 641 C PRO A 45 3.146 -7.299 8.001 1.00 2.75 C ATOM 642 O PRO A 45 2.367 -6.538 8.580 1.00 2.88 O ATOM 643 CB PRO A 45 3.558 -7.202 5.523 1.00 2.32 C ATOM 644 CG PRO A 45 2.623 -6.166 5.004 1.00 2.13 C ATOM 645 CD PRO A 45 1.243 -6.748 5.137 1.00 1.97 C ATOM 0 HA PRO A 45 3.007 -8.963 6.738 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.477 -6.753 5.899 1.00 2.32 H new ATOM 0 HB3 PRO A 45 3.844 -7.905 4.741 1.00 2.32 H new ATOM 0 HG2 PRO A 45 2.712 -5.240 5.572 1.00 2.13 H new ATOM 0 HG3 PRO A 45 2.846 -5.925 3.965 1.00 2.13 H new ATOM 0 HD2 PRO A 45 0.498 -5.976 5.328 1.00 1.97 H new ATOM 0 HD3 PRO A 45 0.937 -7.269 4.230 1.00 1.97 H new ATOM 653 N GLU A 46 4.334 -7.644 8.501 1.00 3.10 N ATOM 654 CA GLU A 46 4.809 -7.142 9.791 1.00 3.50 C ATOM 655 C GLU A 46 4.876 -5.614 9.798 1.00 3.03 C ATOM 656 O GLU A 46 4.359 -4.968 10.712 1.00 3.32 O ATOM 657 CB GLU A 46 6.186 -7.727 10.123 1.00 3.94 C ATOM 658 CG GLU A 46 6.159 -9.216 10.442 1.00 4.72 C ATOM 659 CD GLU A 46 7.542 -9.843 10.469 1.00 5.19 C ATOM 660 OE1 GLU A 46 8.325 -9.598 9.526 1.00 5.58 O ATOM 661 OE2 GLU A 46 7.840 -10.579 11.432 1.00 5.53 O ATOM 0 H GLU A 46 4.986 -8.271 8.030 1.00 3.10 H new ATOM 0 HA GLU A 46 4.096 -7.458 10.553 1.00 3.50 H new ATOM 0 HB2 GLU A 46 6.856 -7.557 9.280 1.00 3.94 H new ATOM 0 HB3 GLU A 46 6.603 -7.190 10.975 1.00 3.94 H new ATOM 0 HG2 GLU A 46 5.679 -9.366 11.409 1.00 4.72 H new ATOM 0 HG3 GLU A 46 5.548 -9.730 9.700 1.00 4.72 H new ATOM 668 N GLY A 47 5.510 -5.041 8.772 1.00 2.57 N ATOM 669 CA GLY A 47 5.626 -3.594 8.678 1.00 2.25 C ATOM 670 C GLY A 47 4.523 -2.982 7.833 1.00 1.99 C ATOM 671 O GLY A 47 3.345 -3.282 8.035 1.00 2.73 O ATOM 0 H GLY A 47 5.945 -5.555 8.005 1.00 2.57 H new ATOM 0 HA2 GLY A 47 5.595 -3.163 9.679 1.00 2.25 H new ATOM 0 HA3 GLY A 47 6.595 -3.336 8.250 1.00 2.25 H new ATOM 675 N GLN A 48 4.903 -2.128 6.884 1.00 1.64 N ATOM 676 CA GLN A 48 3.933 -1.480 6.004 1.00 2.18 C ATOM 677 C GLN A 48 3.765 -2.286 4.709 1.00 1.91 C ATOM 678 O GLN A 48 4.026 -3.492 4.687 1.00 1.93 O ATOM 679 CB GLN A 48 4.389 -0.047 5.695 1.00 2.91 C ATOM 680 CG GLN A 48 3.273 0.983 5.764 1.00 3.68 C ATOM 681 CD GLN A 48 3.458 1.971 6.901 1.00 4.64 C ATOM 682 OE1 GLN A 48 4.277 2.885 6.816 1.00 5.09 O ATOM 683 NE2 GLN A 48 2.697 1.791 7.975 1.00 5.34 N ATOM 0 H GLN A 48 5.873 -1.869 6.705 1.00 1.64 H new ATOM 0 HA GLN A 48 2.967 -1.440 6.507 1.00 2.18 H new ATOM 0 HB2 GLN A 48 5.173 0.234 6.398 1.00 2.91 H new ATOM 0 HB3 GLN A 48 4.831 -0.024 4.699 1.00 2.91 H new ATOM 0 HG2 GLN A 48 3.226 1.526 4.820 1.00 3.68 H new ATOM 0 HG3 GLN A 48 2.318 0.471 5.885 1.00 3.68 H new ATOM 0 HE21 GLN A 48 2.030 1.020 8.004 1.00 5.34 H new ATOM 0 HE22 GLN A 48 2.780 2.424 8.770 1.00 5.34 H new ATOM 692 N TRP A 49 3.335 -1.624 3.632 1.00 2.10 N ATOM 693 CA TRP A 49 3.149 -2.288 2.347 1.00 1.86 C ATOM 694 C TRP A 49 4.222 -1.859 1.350 1.00 1.50 C ATOM 695 O TRP A 49 4.680 -0.717 1.372 1.00 1.57 O ATOM 696 CB TRP A 49 1.761 -1.974 1.776 1.00 2.07 C ATOM 697 CG TRP A 49 1.426 -2.800 0.574 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.231 -4.147 0.548 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.261 -2.342 -0.775 1.00 1.32 C ATOM 700 NE1 TRP A 49 0.958 -4.561 -0.733 1.00 1.42 N ATOM 701 CE2 TRP A 49 0.970 -3.472 -1.564 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.336 -1.089 -1.394 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.748 -3.386 -2.936 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.114 -1.007 -2.757 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.827 -2.150 -3.515 1.00 1.26 C ATOM 0 H TRP A 49 3.110 -0.629 3.628 1.00 2.10 H new ATOM 0 HA TRP A 49 3.234 -3.362 2.512 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.010 -2.143 2.547 1.00 2.07 H new ATOM 0 HB3 TRP A 49 1.713 -0.918 1.510 1.00 2.07 H new ATOM 0 HD1 TRP A 49 1.283 -4.796 1.410 1.00 1.75 H new ATOM 0 HE1 TRP A 49 0.776 -5.523 -1.019 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.563 -0.203 -0.819 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.521 -4.265 -3.522 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 1.163 -0.045 -3.245 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.665 -2.053 -4.578 1.00 1.26 H new ATOM 716 N LEU A 50 4.602 -2.777 0.464 1.00 1.29 N ATOM 717 CA LEU A 50 5.601 -2.492 -0.561 1.00 1.10 C ATOM 718 C LEU A 50 5.071 -2.915 -1.926 1.00 1.01 C ATOM 719 O LEU A 50 4.995 -4.109 -2.223 1.00 1.05 O ATOM 720 CB LEU A 50 6.922 -3.220 -0.273 1.00 1.13 C ATOM 721 CG LEU A 50 7.830 -2.571 0.783 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.178 -1.140 0.387 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.178 -2.608 2.157 1.00 2.25 C ATOM 0 H LEU A 50 4.231 -3.727 0.436 1.00 1.29 H new ATOM 0 HA LEU A 50 5.796 -1.420 -0.555 1.00 1.10 H new ATOM 0 HB2 LEU A 50 6.692 -4.236 0.049 1.00 1.13 H new ATOM 0 HB3 LEU A 50 7.481 -3.300 -1.205 1.00 1.13 H new ATOM 0 HG LEU A 50 8.755 -3.146 0.834 1.00 1.37 H new ATOM 0 HD11 LEU A 50 8.822 -0.698 1.148 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.698 -1.144 -0.571 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.263 -0.554 0.301 1.00 1.45 H new ATOM 0 HD21 LEU A 50 7.841 -2.143 2.887 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.233 -2.065 2.126 1.00 2.25 H new ATOM 0 HD23 LEU A 50 6.992 -3.643 2.444 1.00 2.25 H new ATOM 735 N CYS A 51 4.702 -1.937 -2.751 1.00 1.04 N ATOM 736 CA CYS A 51 4.178 -2.215 -4.088 1.00 1.10 C ATOM 737 C CYS A 51 5.163 -3.075 -4.890 1.00 1.15 C ATOM 738 O CYS A 51 6.298 -3.299 -4.461 1.00 1.15 O ATOM 739 CB CYS A 51 3.875 -0.901 -4.825 1.00 1.28 C ATOM 740 SG CYS A 51 5.347 0.086 -5.245 1.00 2.02 S ATOM 0 H CYS A 51 4.756 -0.945 -2.518 1.00 1.04 H new ATOM 0 HA CYS A 51 3.249 -2.776 -3.986 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.333 -1.130 -5.742 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.212 -0.296 -4.206 1.00 1.28 H new ATOM 0 HG CYS A 51 5.233 1.275 -4.732 1.00 2.02 H new ATOM 745 N ARG A 52 4.724 -3.571 -6.047 1.00 1.26 N ATOM 746 CA ARG A 52 5.574 -4.421 -6.891 1.00 1.42 C ATOM 747 C ARG A 52 6.891 -3.729 -7.263 1.00 1.50 C ATOM 748 O ARG A 52 7.912 -4.393 -7.445 1.00 1.61 O ATOM 749 CB ARG A 52 4.828 -4.840 -8.163 1.00 1.61 C ATOM 750 CG ARG A 52 4.156 -6.202 -8.061 1.00 1.88 C ATOM 751 CD ARG A 52 5.167 -7.313 -7.804 1.00 2.15 C ATOM 752 NE ARG A 52 4.905 -8.503 -8.618 1.00 2.66 N ATOM 753 CZ ARG A 52 5.481 -9.693 -8.412 1.00 3.21 C ATOM 754 NH1 ARG A 52 6.354 -9.861 -7.422 1.00 3.46 N ATOM 755 NH2 ARG A 52 5.182 -10.719 -9.201 1.00 4.03 N ATOM 0 H ARG A 52 3.791 -3.402 -6.422 1.00 1.26 H new ATOM 0 HA ARG A 52 5.816 -5.309 -6.307 1.00 1.42 H new ATOM 0 HB2 ARG A 52 4.073 -4.089 -8.394 1.00 1.61 H new ATOM 0 HB3 ARG A 52 5.530 -4.853 -8.997 1.00 1.61 H new ATOM 0 HG2 ARG A 52 3.421 -6.186 -7.256 1.00 1.88 H new ATOM 0 HG3 ARG A 52 3.614 -6.410 -8.983 1.00 1.88 H new ATOM 0 HD2 ARG A 52 6.170 -6.944 -8.016 1.00 2.15 H new ATOM 0 HD3 ARG A 52 5.144 -7.585 -6.749 1.00 2.15 H new ATOM 0 HE ARG A 52 4.243 -8.419 -9.389 1.00 2.66 H new ATOM 0 HH11 ARG A 52 6.590 -9.079 -6.812 1.00 3.46 H new ATOM 0 HH12 ARG A 52 6.787 -10.772 -7.273 1.00 3.46 H new ATOM 0 HH21 ARG A 52 4.514 -10.599 -9.963 1.00 4.03 H new ATOM 0 HH22 ARG A 52 5.620 -11.627 -9.045 1.00 4.03 H new ATOM 769 N HIS A 53 6.872 -2.398 -7.344 1.00 1.54 N ATOM 770 CA HIS A 53 8.074 -1.627 -7.664 1.00 1.68 C ATOM 771 C HIS A 53 8.863 -1.351 -6.393 1.00 1.52 C ATOM 772 O HIS A 53 10.078 -1.162 -6.421 1.00 1.58 O ATOM 773 CB HIS A 53 7.705 -0.308 -8.345 1.00 1.89 C ATOM 774 CG HIS A 53 7.583 -0.416 -9.832 1.00 2.25 C ATOM 775 ND1 HIS A 53 8.501 0.130 -10.704 1.00 2.70 N ATOM 776 CD2 HIS A 53 6.644 -1.014 -10.604 1.00 2.82 C ATOM 777 CE1 HIS A 53 8.133 -0.127 -11.948 1.00 3.10 C ATOM 778 NE2 HIS A 53 7.011 -0.820 -11.913 1.00 3.17 N ATOM 0 H HIS A 53 6.037 -1.831 -7.192 1.00 1.54 H new ATOM 0 HA HIS A 53 8.688 -2.210 -8.351 1.00 1.68 H new ATOM 0 HB2 HIS A 53 6.760 0.051 -7.936 1.00 1.89 H new ATOM 0 HB3 HIS A 53 8.461 0.440 -8.104 1.00 1.89 H new ATOM 0 HD2 HIS A 53 5.770 -1.544 -10.255 1.00 2.82 H new ATOM 0 HE1 HIS A 53 8.661 0.178 -12.840 1.00 3.10 H new ATOM 0 HE2 HIS A 53 6.498 -1.158 -12.728 1.00 3.17 H new ATOM 787 N CYS A 54 8.141 -1.334 -5.281 1.00 1.39 N ATOM 788 CA CYS A 54 8.707 -1.089 -3.977 1.00 1.32 C ATOM 789 C CYS A 54 9.560 -2.272 -3.534 1.00 1.19 C ATOM 790 O CYS A 54 10.752 -2.125 -3.264 1.00 1.24 O ATOM 791 CB CYS A 54 7.562 -0.864 -2.998 1.00 1.39 C ATOM 792 SG CYS A 54 7.505 0.794 -2.256 1.00 1.89 S ATOM 0 H CYS A 54 7.134 -1.493 -5.267 1.00 1.39 H new ATOM 0 HA CYS A 54 9.351 -0.210 -4.009 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.620 -1.048 -3.515 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.636 -1.602 -2.199 1.00 1.39 H new ATOM 0 HG CYS A 54 6.268 1.180 -2.151 1.00 1.89 H new