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 161:sc= 0.541 USER MOD Set 1.2: A 13 CYS SG : rot -54:sc= 0.403 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -1.2 K(o=-2.4,f=-5.2) USER MOD Set 1.4: A 38 CYS SG : rot 137:sc= -2.18 USER MOD Set 2.1: A 27 CYS SG : rot 42:sc= 1.98 USER MOD Set 2.2: A 30 CYS SG : rot -55:sc= -2.49! USER MOD Set 2.3: A 51 CYS SG : rot -123:sc= -1.71! USER MOD Set 2.4: A 54 CYS SG : rot 150:sc= -0.39 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 28:sc= 1.02 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -1.02 K(o=-1,f=-4.9!) USER MOD Single : A 29 MET CE :methyl -179:sc= 0 (180deg=-5.07e-05) USER MOD Single : A 31 ASN : amide:sc= -0.587 X(o=-0.59,f=-0.42) USER MOD Single : A 36 GLN : amide:sc= -2.37! C(o=-2.4!,f=-3.6!) 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= -0.0365 X(o=-0.037,f=-0.0088) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N ALA A 8 -4.517 8.456 -0.035 1.00 1.36 N ATOM 107 CA ALA A 8 -5.284 7.825 1.037 1.00 1.52 C ATOM 108 C ALA A 8 -6.484 7.049 0.487 1.00 1.56 C ATOM 109 O ALA A 8 -7.486 6.866 1.182 1.00 1.92 O ATOM 110 CB ALA A 8 -5.737 8.874 2.043 1.00 1.86 C ATOM 0 HA ALA A 8 -4.635 7.109 1.541 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -6.308 8.393 2.838 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -4.865 9.369 2.471 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -6.363 9.612 1.542 1.00 1.86 H new ATOM 116 N VAL A 9 -6.373 6.591 -0.761 1.00 1.42 N ATOM 117 CA VAL A 9 -7.441 5.830 -1.403 1.00 1.48 C ATOM 118 C VAL A 9 -6.867 4.668 -2.208 1.00 1.38 C ATOM 119 O VAL A 9 -5.793 4.785 -2.802 1.00 1.50 O ATOM 120 CB VAL A 9 -8.299 6.716 -2.337 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.162 7.671 -1.527 1.00 1.87 C ATOM 122 CG2 VAL A 9 -7.422 7.487 -3.317 1.00 1.71 C ATOM 0 H VAL A 9 -5.551 6.736 -1.347 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.078 5.447 -0.606 1.00 1.48 H new ATOM 0 HB VAL A 9 -8.955 6.062 -2.912 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.758 8.285 -2.202 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -9.824 7.100 -0.876 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.523 8.313 -0.921 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -8.050 8.102 -3.962 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.734 8.127 -2.764 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -6.854 6.785 -3.927 1.00 1.71 H new ATOM 132 N CYS A 10 -7.584 3.545 -2.223 1.00 1.22 N ATOM 133 CA CYS A 10 -7.145 2.359 -2.955 1.00 1.15 C ATOM 134 C CYS A 10 -7.065 2.643 -4.458 1.00 1.28 C ATOM 135 O CYS A 10 -7.709 3.563 -4.960 1.00 1.45 O ATOM 136 CB CYS A 10 -8.088 1.186 -2.675 1.00 1.07 C ATOM 137 SG CYS A 10 -7.775 -0.288 -3.699 1.00 1.15 S ATOM 0 H CYS A 10 -8.473 3.432 -1.735 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.146 2.092 -2.611 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.002 0.909 -1.624 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.115 1.514 -2.835 1.00 1.07 H new ATOM 0 HG CYS A 10 -8.317 -1.328 -3.139 1.00 1.15 H new ATOM 142 N SER A 11 -6.251 1.857 -5.163 1.00 1.24 N ATOM 143 CA SER A 11 -6.066 2.030 -6.604 1.00 1.40 C ATOM 144 C SER A 11 -6.716 0.902 -7.413 1.00 1.40 C ATOM 145 O SER A 11 -7.133 1.119 -8.552 1.00 1.56 O ATOM 146 CB SER A 11 -4.573 2.103 -6.938 1.00 1.47 C ATOM 147 OG SER A 11 -3.858 2.824 -5.947 1.00 1.98 O ATOM 0 H SER A 11 -5.709 1.093 -4.759 1.00 1.24 H new ATOM 0 HA SER A 11 -6.557 2.963 -6.881 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.167 1.095 -7.021 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.438 2.582 -7.908 1.00 1.47 H new ATOM 0 HG SER A 11 -2.908 2.853 -6.185 1.00 1.98 H new ATOM 153 N ILE A 12 -6.802 -0.298 -6.830 1.00 1.28 N ATOM 154 CA ILE A 12 -7.401 -1.438 -7.520 1.00 1.31 C ATOM 155 C ILE A 12 -8.905 -1.247 -7.687 1.00 1.40 C ATOM 156 O ILE A 12 -9.477 -1.616 -8.714 1.00 1.61 O ATOM 157 CB ILE A 12 -7.140 -2.761 -6.758 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.704 -3.236 -6.991 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.136 -3.838 -7.180 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.757 -2.879 -5.864 1.00 1.25 C ATOM 0 H ILE A 12 -6.466 -0.501 -5.889 1.00 1.28 H new ATOM 0 HA ILE A 12 -6.933 -1.497 -8.502 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.276 -2.574 -5.693 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.705 -4.318 -7.125 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.332 -2.801 -7.919 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -7.932 -4.757 -6.631 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.150 -3.502 -6.961 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -8.039 -4.025 -8.249 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.758 -3.247 -6.098 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.726 -1.796 -5.744 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.105 -3.337 -4.938 1.00 1.25 H new ATOM 172 N CYS A 13 -9.539 -0.694 -6.657 1.00 1.32 N ATOM 173 CA CYS A 13 -10.980 -0.478 -6.668 1.00 1.45 C ATOM 174 C CYS A 13 -11.358 0.997 -6.450 1.00 1.60 C ATOM 175 O CYS A 13 -12.529 1.358 -6.566 1.00 1.99 O ATOM 176 CB CYS A 13 -11.618 -1.360 -5.594 1.00 1.73 C ATOM 177 SG CYS A 13 -11.465 -0.712 -3.898 1.00 1.95 S ATOM 0 H CYS A 13 -9.075 -0.387 -5.802 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.357 -0.749 -7.654 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.675 -1.488 -5.827 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.161 -2.349 -5.635 1.00 1.73 H new ATOM 0 HG CYS A 13 -10.214 -0.474 -3.635 1.00 1.95 H new ATOM 182 N MET A 14 -10.366 1.843 -6.141 1.00 1.69 N ATOM 183 CA MET A 14 -10.604 3.272 -5.912 1.00 2.17 C ATOM 184 C MET A 14 -11.670 3.494 -4.837 1.00 2.06 C ATOM 185 O MET A 14 -12.784 3.932 -5.129 1.00 2.62 O ATOM 186 CB MET A 14 -11.010 3.971 -7.217 1.00 2.86 C ATOM 187 CG MET A 14 -10.660 5.450 -7.247 1.00 3.62 C ATOM 188 SD MET A 14 -9.784 5.930 -8.749 1.00 4.59 S ATOM 189 CE MET A 14 -8.823 7.319 -8.154 1.00 5.20 C ATOM 0 H MET A 14 -9.391 1.561 -6.044 1.00 1.69 H new ATOM 0 HA MET A 14 -9.671 3.709 -5.557 1.00 2.17 H new ATOM 0 HB2 MET A 14 -10.521 3.473 -8.054 1.00 2.86 H new ATOM 0 HB3 MET A 14 -12.084 3.857 -7.362 1.00 2.86 H new ATOM 0 HG2 MET A 14 -11.574 6.037 -7.162 1.00 3.62 H new ATOM 0 HG3 MET A 14 -10.045 5.691 -6.380 1.00 3.62 H new ATOM 0 HE1 MET A 14 -8.226 7.725 -8.971 1.00 5.20 H new ATOM 0 HE2 MET A 14 -9.494 8.090 -7.776 1.00 5.20 H new ATOM 0 HE3 MET A 14 -8.163 6.988 -7.352 1.00 5.20 H new ATOM 199 N ASP A 15 -11.311 3.193 -3.591 1.00 1.75 N ATOM 200 CA ASP A 15 -12.226 3.359 -2.466 1.00 1.84 C ATOM 201 C ASP A 15 -11.461 3.411 -1.145 1.00 1.75 C ATOM 202 O ASP A 15 -10.807 2.440 -0.758 1.00 2.34 O ATOM 203 CB ASP A 15 -13.245 2.214 -2.431 1.00 2.15 C ATOM 204 CG ASP A 15 -14.661 2.708 -2.206 1.00 2.58 C ATOM 205 OD1 ASP A 15 -15.016 2.977 -1.041 1.00 3.12 O ATOM 206 OD2 ASP A 15 -15.413 2.826 -3.196 1.00 2.91 O ATOM 0 H ASP A 15 -10.392 2.833 -3.336 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.755 4.303 -2.600 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -13.200 1.662 -3.370 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -12.976 1.516 -1.638 1.00 2.15 H new ATOM 211 N GLY A 16 -11.552 4.547 -0.455 1.00 1.75 N ATOM 212 CA GLY A 16 -10.870 4.705 0.818 1.00 1.76 C ATOM 213 C GLY A 16 -11.669 4.124 1.973 1.00 1.79 C ATOM 214 O GLY A 16 -12.086 4.855 2.874 1.00 2.31 O ATOM 0 H GLY A 16 -12.087 5.361 -0.756 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.897 4.217 0.770 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.687 5.764 1.001 1.00 1.76 H new ATOM 218 N GLU A 17 -11.886 2.809 1.940 1.00 1.63 N ATOM 219 CA GLU A 17 -12.645 2.122 2.985 1.00 1.86 C ATOM 220 C GLU A 17 -11.877 0.911 3.510 1.00 2.02 C ATOM 221 O GLU A 17 -11.794 -0.120 2.842 1.00 2.77 O ATOM 222 CB GLU A 17 -14.009 1.673 2.444 1.00 2.00 C ATOM 223 CG GLU A 17 -14.933 2.824 2.075 1.00 2.22 C ATOM 224 CD GLU A 17 -15.633 3.431 3.277 1.00 2.84 C ATOM 225 OE1 GLU A 17 -16.108 2.665 4.145 1.00 3.35 O ATOM 226 OE2 GLU A 17 -15.709 4.675 3.352 1.00 3.24 O ATOM 0 H GLU A 17 -11.546 2.197 1.199 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.796 2.822 3.807 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -13.853 1.049 1.564 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -14.500 1.051 3.193 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -14.356 3.598 1.568 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -15.681 2.469 1.367 1.00 2.22 H new ATOM 233 N SER A 18 -11.319 1.040 4.713 1.00 1.91 N ATOM 234 CA SER A 18 -10.564 -0.051 5.326 1.00 2.27 C ATOM 235 C SER A 18 -11.505 -1.017 6.047 1.00 2.49 C ATOM 236 O SER A 18 -11.963 -0.744 7.159 1.00 3.16 O ATOM 237 CB SER A 18 -9.511 0.500 6.292 1.00 2.71 C ATOM 238 OG SER A 18 -10.117 1.149 7.398 1.00 3.39 O ATOM 0 H SER A 18 -11.375 1.886 5.280 1.00 1.91 H new ATOM 0 HA SER A 18 -10.050 -0.600 4.537 1.00 2.27 H new ATOM 0 HB2 SER A 18 -8.878 -0.314 6.647 1.00 2.71 H new ATOM 0 HB3 SER A 18 -8.863 1.201 5.766 1.00 2.71 H new ATOM 0 HG SER A 18 -10.996 0.750 7.570 1.00 3.39 H new ATOM 244 N GLN A 19 -11.796 -2.145 5.400 1.00 2.13 N ATOM 245 CA GLN A 19 -12.689 -3.157 5.966 1.00 2.49 C ATOM 246 C GLN A 19 -11.950 -4.474 6.203 1.00 2.28 C ATOM 247 O GLN A 19 -10.900 -4.717 5.614 1.00 2.07 O ATOM 248 CB GLN A 19 -13.879 -3.384 5.031 1.00 2.82 C ATOM 249 CG GLN A 19 -14.939 -2.297 5.119 1.00 3.40 C ATOM 250 CD GLN A 19 -16.139 -2.716 5.948 1.00 4.01 C ATOM 251 OE1 GLN A 19 -15.990 -3.282 7.032 1.00 4.50 O ATOM 252 NE2 GLN A 19 -17.336 -2.446 5.442 1.00 4.46 N ATOM 0 H GLN A 19 -11.425 -2.382 4.480 1.00 2.13 H new ATOM 0 HA GLN A 19 -13.050 -2.793 6.928 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.517 -3.445 4.005 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -14.336 -4.345 5.265 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -14.498 -1.399 5.553 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -15.270 -2.036 4.114 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -17.414 -1.975 4.540 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -18.178 -2.709 5.955 1.00 4.46 H new ATOM 261 N ASN A 20 -12.511 -5.322 7.069 1.00 2.65 N ATOM 262 CA ASN A 20 -11.900 -6.619 7.384 1.00 2.67 C ATOM 263 C ASN A 20 -11.670 -7.445 6.120 1.00 2.02 C ATOM 264 O ASN A 20 -10.582 -7.982 5.914 1.00 2.36 O ATOM 265 CB ASN A 20 -12.781 -7.406 8.359 1.00 3.28 C ATOM 266 CG ASN A 20 -12.398 -7.176 9.808 1.00 4.11 C ATOM 267 OD1 ASN A 20 -12.748 -6.154 10.399 1.00 4.65 O ATOM 268 ND2 ASN A 20 -11.678 -8.129 10.391 1.00 4.67 N ATOM 0 H ASN A 20 -13.384 -5.136 7.563 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.934 -6.423 7.850 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -13.823 -7.121 8.213 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -12.707 -8.470 8.132 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -11.394 -8.029 11.366 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -11.410 -8.960 9.864 1.00 4.67 H new ATOM 275 N SER A 21 -12.699 -7.537 5.272 1.00 1.75 N ATOM 276 CA SER A 21 -12.598 -8.296 4.025 1.00 1.96 C ATOM 277 C SER A 21 -11.502 -7.723 3.124 1.00 1.96 C ATOM 278 O SER A 21 -10.875 -8.455 2.361 1.00 2.67 O ATOM 279 CB SER A 21 -13.941 -8.302 3.286 1.00 2.65 C ATOM 280 OG SER A 21 -14.714 -9.438 3.644 1.00 3.14 O ATOM 0 H SER A 21 -13.606 -7.097 5.426 1.00 1.75 H new ATOM 0 HA SER A 21 -12.334 -9.323 4.278 1.00 1.96 H new ATOM 0 HB2 SER A 21 -14.494 -7.393 3.522 1.00 2.65 H new ATOM 0 HB3 SER A 21 -13.768 -8.300 2.210 1.00 2.65 H new ATOM 0 HG SER A 21 -15.567 -9.419 3.161 1.00 3.14 H new ATOM 286 N ASN A 22 -11.273 -6.412 3.223 1.00 1.45 N ATOM 287 CA ASN A 22 -10.246 -5.743 2.424 1.00 1.59 C ATOM 288 C ASN A 22 -9.765 -4.466 3.115 1.00 1.50 C ATOM 289 O ASN A 22 -10.344 -3.394 2.930 1.00 1.99 O ATOM 290 CB ASN A 22 -10.772 -5.416 1.018 1.00 2.13 C ATOM 291 CG ASN A 22 -12.169 -4.812 1.021 1.00 2.62 C ATOM 292 OD1 ASN A 22 -12.708 -4.453 2.069 1.00 3.11 O ATOM 293 ND2 ASN A 22 -12.764 -4.695 -0.162 1.00 3.14 N ATOM 0 H ASN A 22 -11.786 -5.792 3.850 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.402 -6.426 2.328 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -10.085 -4.722 0.533 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -10.779 -6.327 0.420 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -13.701 -4.296 -0.225 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -12.284 -5.004 -1.007 1.00 3.14 H new ATOM 300 N VAL A 23 -8.706 -4.586 3.920 1.00 1.22 N ATOM 301 CA VAL A 23 -8.157 -3.435 4.636 1.00 1.33 C ATOM 302 C VAL A 23 -7.166 -2.674 3.763 1.00 1.18 C ATOM 303 O VAL A 23 -6.252 -3.265 3.184 1.00 1.44 O ATOM 304 CB VAL A 23 -7.458 -3.835 5.960 1.00 1.53 C ATOM 305 CG1 VAL A 23 -8.483 -4.128 7.044 1.00 1.78 C ATOM 306 CG2 VAL A 23 -6.532 -5.026 5.754 1.00 1.50 C ATOM 0 H VAL A 23 -8.215 -5.464 4.091 1.00 1.22 H new ATOM 0 HA VAL A 23 -9.006 -2.796 4.879 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.849 -2.991 6.286 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.970 -4.407 7.964 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -9.089 -3.240 7.221 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -9.126 -4.948 6.725 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -6.055 -5.284 6.700 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -7.109 -5.878 5.394 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.767 -4.770 5.020 1.00 1.50 H new ATOM 316 N ILE A 24 -7.355 -1.359 3.670 1.00 0.95 N ATOM 317 CA ILE A 24 -6.482 -0.512 2.865 1.00 0.84 C ATOM 318 C ILE A 24 -5.163 -0.243 3.593 1.00 0.93 C ATOM 319 O ILE A 24 -5.124 0.488 4.584 1.00 1.20 O ATOM 320 CB ILE A 24 -7.177 0.820 2.489 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.342 1.591 1.464 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.438 1.675 3.723 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.144 2.598 0.669 1.00 1.07 C ATOM 0 H ILE A 24 -8.107 -0.858 4.144 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.264 -1.048 1.941 1.00 0.84 H new ATOM 0 HB ILE A 24 -8.141 0.580 2.041 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.534 2.108 1.981 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.879 0.883 0.777 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.927 2.603 3.426 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -8.082 1.130 4.413 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.492 1.904 4.214 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.490 3.108 -0.038 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -7.936 2.084 0.125 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.585 3.329 1.347 1.00 1.07 H new ATOM 335 N LEU A 25 -4.087 -0.856 3.102 1.00 0.83 N ATOM 336 CA LEU A 25 -2.768 -0.699 3.710 1.00 0.96 C ATOM 337 C LEU A 25 -1.913 0.294 2.931 1.00 0.97 C ATOM 338 O LEU A 25 -2.216 0.621 1.783 1.00 0.91 O ATOM 339 CB LEU A 25 -2.051 -2.052 3.792 1.00 1.00 C ATOM 340 CG LEU A 25 -2.962 -3.263 4.011 1.00 1.18 C ATOM 341 CD1 LEU A 25 -2.141 -4.540 4.118 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.817 -3.072 5.257 1.00 2.07 C ATOM 0 H LEU A 25 -4.103 -1.466 2.285 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.913 -0.309 4.717 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.489 -2.203 2.871 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -1.326 -2.012 4.605 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.624 -3.352 3.150 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.807 -5.389 4.273 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.575 -4.687 3.198 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -1.452 -4.460 4.959 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -4.458 -3.943 5.396 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -3.171 -2.954 6.127 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -4.435 -2.182 5.141 1.00 2.07 H new ATOM 354 N PHE A 26 -0.845 0.769 3.569 1.00 1.12 N ATOM 355 CA PHE A 26 0.060 1.727 2.943 1.00 1.20 C ATOM 356 C PHE A 26 1.432 1.109 2.700 1.00 1.32 C ATOM 357 O PHE A 26 1.831 0.164 3.383 1.00 1.44 O ATOM 358 CB PHE A 26 0.205 2.975 3.817 1.00 1.34 C ATOM 359 CG PHE A 26 -0.897 3.983 3.627 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.227 3.599 3.700 1.00 1.45 C ATOM 361 CD2 PHE A 26 -0.600 5.313 3.379 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.239 4.522 3.530 1.00 1.65 C ATOM 363 CE2 PHE A 26 -1.609 6.240 3.207 1.00 1.75 C ATOM 364 CZ PHE A 26 -2.930 5.846 3.284 1.00 1.79 C ATOM 0 H PHE A 26 -0.586 0.505 4.520 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.368 2.009 1.981 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.231 2.673 4.864 1.00 1.34 H new ATOM 0 HB3 PHE A 26 1.161 3.451 3.599 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.474 2.565 3.892 1.00 1.45 H new ATOM 0 HD2 PHE A 26 0.431 5.628 3.320 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.271 4.210 3.589 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -1.365 7.274 3.012 1.00 1.75 H new ATOM 0 HZ PHE A 26 -3.720 6.571 3.152 1.00 1.79 H new ATOM 374 N CYS A 27 2.150 1.652 1.720 1.00 1.41 N ATOM 375 CA CYS A 27 3.484 1.160 1.378 1.00 1.61 C ATOM 376 C CYS A 27 4.506 1.527 2.459 1.00 1.74 C ATOM 377 O CYS A 27 4.148 2.000 3.541 1.00 1.77 O ATOM 378 CB CYS A 27 3.930 1.756 0.042 1.00 1.85 C ATOM 379 SG CYS A 27 3.665 0.672 -1.396 1.00 2.57 S ATOM 0 H CYS A 27 1.831 2.434 1.148 1.00 1.41 H new ATOM 0 HA CYS A 27 3.432 0.074 1.304 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.394 2.691 -0.121 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.990 2.002 0.105 1.00 1.85 H new ATOM 0 HG CYS A 27 2.506 0.092 -1.295 1.00 2.57 H new ATOM 384 N ASP A 28 5.783 1.308 2.143 1.00 1.97 N ATOM 385 CA ASP A 28 6.877 1.611 3.058 1.00 2.26 C ATOM 386 C ASP A 28 7.818 2.670 2.473 1.00 1.98 C ATOM 387 O ASP A 28 8.572 3.308 3.210 1.00 2.42 O ATOM 388 CB ASP A 28 7.665 0.334 3.368 1.00 2.91 C ATOM 389 CG ASP A 28 8.222 0.296 4.784 1.00 3.83 C ATOM 390 OD1 ASP A 28 8.086 1.300 5.516 1.00 4.25 O ATOM 391 OD2 ASP A 28 8.797 -0.745 5.158 1.00 4.50 O ATOM 0 H ASP A 28 6.084 0.918 1.250 1.00 1.97 H new ATOM 0 HA ASP A 28 6.447 2.010 3.977 1.00 2.26 H new ATOM 0 HB2 ASP A 28 7.017 -0.529 3.217 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.488 0.243 2.659 1.00 2.91 H new ATOM 396 N MET A 29 7.784 2.844 1.147 1.00 1.83 N ATOM 397 CA MET A 29 8.647 3.813 0.480 1.00 2.30 C ATOM 398 C MET A 29 7.834 4.890 -0.242 1.00 2.71 C ATOM 399 O MET A 29 7.880 6.064 0.131 1.00 3.26 O ATOM 400 CB MET A 29 9.566 3.094 -0.512 1.00 2.40 C ATOM 401 CG MET A 29 10.960 2.835 0.033 1.00 2.84 C ATOM 402 SD MET A 29 12.216 3.871 -0.743 1.00 3.41 S ATOM 403 CE MET A 29 12.360 3.089 -2.349 1.00 3.85 C ATOM 0 H MET A 29 7.168 2.326 0.520 1.00 1.83 H new ATOM 0 HA MET A 29 9.249 4.308 1.242 1.00 2.30 H new ATOM 0 HB2 MET A 29 9.112 2.144 -0.793 1.00 2.40 H new ATOM 0 HB3 MET A 29 9.645 3.691 -1.421 1.00 2.40 H new ATOM 0 HG2 MET A 29 10.963 3.012 1.109 1.00 2.84 H new ATOM 0 HG3 MET A 29 11.216 1.786 -0.119 1.00 2.84 H new ATOM 0 HE1 MET A 29 13.115 3.608 -2.940 1.00 3.85 H new ATOM 0 HE2 MET A 29 12.652 2.047 -2.221 1.00 3.85 H new ATOM 0 HE3 MET A 29 11.401 3.136 -2.864 1.00 3.85 H new ATOM 413 N CYS A 30 7.104 4.488 -1.282 1.00 2.69 N ATOM 414 CA CYS A 30 6.293 5.425 -2.064 1.00 3.19 C ATOM 415 C CYS A 30 5.038 5.873 -1.301 1.00 2.97 C ATOM 416 O CYS A 30 4.535 6.974 -1.530 1.00 3.58 O ATOM 417 CB CYS A 30 5.919 4.809 -3.417 1.00 4.05 C ATOM 418 SG CYS A 30 4.478 3.698 -3.375 1.00 5.06 S ATOM 0 H CYS A 30 7.057 3.521 -1.603 1.00 2.69 H new ATOM 0 HA CYS A 30 6.896 6.316 -2.240 1.00 3.19 H new ATOM 0 HB2 CYS A 30 5.720 5.614 -4.124 1.00 4.05 H new ATOM 0 HB3 CYS A 30 6.777 4.255 -3.798 1.00 4.05 H new ATOM 0 HG CYS A 30 4.677 2.762 -2.495 1.00 5.06 H new ATOM 423 N ASN A 31 4.549 5.019 -0.389 1.00 2.45 N ATOM 424 CA ASN A 31 3.363 5.316 0.432 1.00 2.64 C ATOM 425 C ASN A 31 2.050 5.006 -0.297 1.00 2.09 C ATOM 426 O ASN A 31 1.001 5.560 0.044 1.00 2.28 O ATOM 427 CB ASN A 31 3.362 6.778 0.904 1.00 3.36 C ATOM 428 CG ASN A 31 4.690 7.197 1.511 1.00 4.18 C ATOM 429 OD1 ASN A 31 5.123 6.646 2.523 1.00 4.78 O ATOM 430 ND2 ASN A 31 5.342 8.179 0.897 1.00 4.65 N ATOM 0 H ASN A 31 4.962 4.106 -0.199 1.00 2.45 H new ATOM 0 HA ASN A 31 3.425 4.660 1.301 1.00 2.64 H new ATOM 0 HB2 ASN A 31 3.131 7.428 0.060 1.00 3.36 H new ATOM 0 HB3 ASN A 31 2.570 6.918 1.640 1.00 3.36 H new ATOM 0 HD21 ASN A 31 6.237 8.503 1.262 1.00 4.65 H new ATOM 0 HD22 ASN A 31 4.947 8.608 0.060 1.00 4.65 H new ATOM 437 N LEU A 32 2.102 4.108 -1.281 1.00 1.69 N ATOM 438 CA LEU A 32 0.910 3.720 -2.027 1.00 1.44 C ATOM 439 C LEU A 32 -0.139 3.119 -1.093 1.00 1.30 C ATOM 440 O LEU A 32 0.203 2.474 -0.101 1.00 1.46 O ATOM 441 CB LEU A 32 1.277 2.710 -3.114 1.00 1.76 C ATOM 442 CG LEU A 32 0.312 2.643 -4.298 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.967 3.217 -5.546 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.138 1.209 -4.534 1.00 2.03 C ATOM 0 H LEU A 32 2.957 3.637 -1.578 1.00 1.69 H new ATOM 0 HA LEU A 32 0.491 4.612 -2.493 1.00 1.44 H new ATOM 0 HB2 LEU A 32 2.271 2.952 -3.490 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.339 1.721 -2.661 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.568 3.243 -4.067 1.00 1.62 H new ATOM 0 HD11 LEU A 32 0.269 3.163 -6.381 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.240 4.257 -5.368 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.862 2.643 -5.784 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -0.825 1.178 -5.380 1.00 2.03 H new ATOM 0 HD22 LEU A 32 0.730 0.586 -4.748 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -0.643 0.835 -3.643 1.00 2.03 H new ATOM 456 N ALA A 33 -1.414 3.335 -1.408 1.00 1.17 N ATOM 457 CA ALA A 33 -2.505 2.816 -0.587 1.00 1.05 C ATOM 458 C ALA A 33 -3.422 1.902 -1.394 1.00 0.96 C ATOM 459 O ALA A 33 -4.056 2.340 -2.352 1.00 1.10 O ATOM 460 CB ALA A 33 -3.299 3.966 0.016 1.00 1.13 C ATOM 0 H ALA A 33 -1.717 3.865 -2.225 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.070 2.223 0.218 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.110 3.568 0.626 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -2.642 4.575 0.638 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -3.714 4.580 -0.783 1.00 1.13 H new ATOM 466 N VAL A 34 -3.493 0.633 -0.988 1.00 0.82 N ATOM 467 CA VAL A 34 -4.337 -0.355 -1.660 1.00 0.77 C ATOM 468 C VAL A 34 -4.723 -1.469 -0.697 1.00 0.66 C ATOM 469 O VAL A 34 -3.929 -1.852 0.164 1.00 0.62 O ATOM 470 CB VAL A 34 -3.631 -1.002 -2.879 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.694 -0.101 -4.104 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.187 -1.357 -2.548 1.00 0.76 C ATOM 0 H VAL A 34 -2.972 0.264 -0.192 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.220 0.182 -2.006 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.166 -1.922 -3.115 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -3.189 -0.587 -4.939 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.736 0.083 -4.367 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -3.202 0.847 -3.884 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.714 -1.809 -3.420 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.645 -0.453 -2.269 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.167 -2.063 -1.718 1.00 0.76 H new ATOM 482 N HIS A 35 -5.931 -2.006 -0.851 1.00 0.69 N ATOM 483 CA HIS A 35 -6.375 -3.098 0.011 1.00 0.66 C ATOM 484 C HIS A 35 -5.534 -4.343 -0.257 1.00 0.59 C ATOM 485 O HIS A 35 -5.327 -4.719 -1.412 1.00 0.67 O ATOM 486 CB HIS A 35 -7.857 -3.429 -0.212 1.00 0.77 C ATOM 487 CG HIS A 35 -8.787 -2.261 -0.080 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.358 -1.679 -1.184 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.224 -1.625 1.032 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.128 -0.708 -0.724 1.00 1.55 C ATOM 491 NE2 HIS A 35 -10.080 -0.637 0.616 1.00 1.49 N ATOM 0 H HIS A 35 -6.610 -1.709 -1.552 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.250 -2.776 1.045 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -7.974 -3.858 -1.207 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.155 -4.196 0.503 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.951 -1.852 2.052 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.721 -0.055 -1.347 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.582 0.023 1.209 1.00 1.49 H new ATOM 499 N GLN A 36 -5.052 -4.979 0.807 1.00 0.62 N ATOM 500 CA GLN A 36 -4.236 -6.189 0.670 1.00 0.70 C ATOM 501 C GLN A 36 -4.998 -7.298 -0.066 1.00 0.75 C ATOM 502 O GLN A 36 -4.387 -8.204 -0.628 1.00 0.89 O ATOM 503 CB GLN A 36 -3.772 -6.698 2.040 1.00 0.86 C ATOM 504 CG GLN A 36 -4.864 -6.718 3.103 1.00 0.88 C ATOM 505 CD GLN A 36 -5.317 -8.120 3.466 1.00 0.98 C ATOM 506 OE1 GLN A 36 -4.790 -9.112 2.962 1.00 1.59 O ATOM 507 NE2 GLN A 36 -6.298 -8.210 4.356 1.00 0.99 N ATOM 0 H GLN A 36 -5.209 -4.682 1.770 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.360 -5.921 0.079 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.375 -7.706 1.925 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.952 -6.070 2.389 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -4.499 -6.217 4.000 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.721 -6.147 2.746 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -6.708 -7.363 4.750 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.641 -9.126 4.646 1.00 0.99 H new ATOM 516 N GLU A 37 -6.330 -7.204 -0.085 1.00 0.74 N ATOM 517 CA GLU A 37 -7.164 -8.185 -0.778 1.00 0.87 C ATOM 518 C GLU A 37 -7.378 -7.760 -2.227 1.00 0.92 C ATOM 519 O GLU A 37 -7.660 -8.581 -3.099 1.00 1.09 O ATOM 520 CB GLU A 37 -8.514 -8.340 -0.071 1.00 0.93 C ATOM 521 CG GLU A 37 -8.810 -9.766 0.362 1.00 1.48 C ATOM 522 CD GLU A 37 -9.010 -10.702 -0.815 1.00 1.94 C ATOM 523 OE1 GLU A 37 -9.934 -10.456 -1.620 1.00 2.59 O ATOM 524 OE2 GLU A 37 -8.241 -11.679 -0.933 1.00 2.46 O ATOM 0 H GLU A 37 -6.853 -6.457 0.372 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.652 -9.147 -0.761 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.533 -7.691 0.805 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.306 -7.999 -0.738 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -7.989 -10.133 0.978 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -9.704 -9.775 0.985 1.00 1.48 H new ATOM 531 N CYS A 38 -7.233 -6.460 -2.463 1.00 0.83 N ATOM 532 CA CYS A 38 -7.396 -5.875 -3.777 1.00 0.95 C ATOM 533 C CYS A 38 -6.174 -6.162 -4.638 1.00 1.02 C ATOM 534 O CYS A 38 -6.293 -6.475 -5.824 1.00 1.19 O ATOM 535 CB CYS A 38 -7.575 -4.367 -3.626 1.00 0.94 C ATOM 536 SG CYS A 38 -9.195 -3.734 -4.169 1.00 1.48 S ATOM 0 H CYS A 38 -6.997 -5.783 -1.738 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.271 -6.309 -4.261 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.428 -4.101 -2.579 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.794 -3.863 -4.196 1.00 0.94 H new ATOM 0 HG CYS A 38 -9.636 -2.871 -3.303 1.00 1.48 H new ATOM 541 N TYR A 39 -4.996 -6.038 -4.032 1.00 0.92 N ATOM 542 CA TYR A 39 -3.745 -6.271 -4.739 1.00 1.03 C ATOM 543 C TYR A 39 -3.432 -7.764 -4.868 1.00 1.18 C ATOM 544 O TYR A 39 -2.782 -8.186 -5.827 1.00 1.37 O ATOM 545 CB TYR A 39 -2.593 -5.551 -4.033 1.00 0.96 C ATOM 546 CG TYR A 39 -1.591 -4.933 -4.982 1.00 1.12 C ATOM 547 CD1 TYR A 39 -0.666 -5.724 -5.655 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.562 -3.562 -5.201 1.00 1.53 C ATOM 549 CE1 TYR A 39 0.257 -5.164 -6.517 1.00 1.87 C ATOM 550 CE2 TYR A 39 -0.645 -2.995 -6.062 1.00 1.72 C ATOM 551 CZ TYR A 39 0.265 -3.799 -6.718 1.00 1.59 C ATOM 552 OH TYR A 39 1.185 -3.238 -7.574 1.00 1.87 O ATOM 0 H TYR A 39 -4.884 -5.777 -3.052 1.00 0.92 H new ATOM 0 HA TYR A 39 -3.859 -5.869 -5.746 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -3.002 -4.770 -3.392 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.077 -6.259 -3.384 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -0.669 -6.793 -5.501 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -2.270 -2.928 -4.688 1.00 1.53 H new ATOM 0 HE1 TYR A 39 0.969 -5.792 -7.031 1.00 1.87 H new ATOM 0 HE2 TYR A 39 -0.639 -1.927 -6.222 1.00 1.72 H new ATOM 0 HH TYR A 39 1.055 -2.267 -7.604 1.00 1.87 H new ATOM 562 N GLY A 40 -3.892 -8.559 -3.899 1.00 1.18 N ATOM 563 CA GLY A 40 -3.647 -9.994 -3.928 1.00 1.43 C ATOM 564 C GLY A 40 -2.696 -10.461 -2.832 1.00 1.35 C ATOM 565 O GLY A 40 -2.088 -11.526 -2.946 1.00 1.68 O ATOM 0 H GLY A 40 -4.430 -8.234 -3.095 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.596 -10.521 -3.826 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.234 -10.266 -4.899 1.00 1.43 H new ATOM 569 N VAL A 41 -2.575 -9.669 -1.766 1.00 1.19 N ATOM 570 CA VAL A 41 -1.704 -10.007 -0.645 1.00 1.17 C ATOM 571 C VAL A 41 -2.439 -10.906 0.350 1.00 1.34 C ATOM 572 O VAL A 41 -3.608 -10.670 0.658 1.00 1.45 O ATOM 573 CB VAL A 41 -1.213 -8.736 0.084 1.00 1.07 C ATOM 574 CG1 VAL A 41 -0.202 -9.088 1.165 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.619 -7.743 -0.909 1.00 1.28 C ATOM 0 H VAL A 41 -3.073 -8.785 -1.657 1.00 1.19 H new ATOM 0 HA VAL A 41 -0.841 -10.537 -1.048 1.00 1.17 H new ATOM 0 HB VAL A 41 -2.071 -8.267 0.565 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.129 -8.177 1.664 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.665 -9.753 1.894 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.656 -9.586 0.713 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.279 -6.855 -0.376 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.225 -8.203 -1.423 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.378 -7.460 -1.639 1.00 1.28 H new ATOM 585 N PRO A 42 -1.765 -11.955 0.869 1.00 1.57 N ATOM 586 CA PRO A 42 -2.368 -12.891 1.830 1.00 1.85 C ATOM 587 C PRO A 42 -2.957 -12.180 3.050 1.00 1.54 C ATOM 588 O PRO A 42 -4.144 -12.326 3.345 1.00 1.66 O ATOM 589 CB PRO A 42 -1.201 -13.804 2.242 1.00 2.31 C ATOM 590 CG PRO A 42 0.034 -13.113 1.771 1.00 2.31 C ATOM 591 CD PRO A 42 -0.372 -12.320 0.563 1.00 1.78 C ATOM 0 HA PRO A 42 -3.205 -13.433 1.390 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -1.180 -13.951 3.322 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -1.296 -14.790 1.788 1.00 2.31 H new ATOM 0 HG2 PRO A 42 0.438 -12.463 2.547 1.00 2.31 H new ATOM 0 HG3 PRO A 42 0.813 -13.833 1.521 1.00 2.31 H new ATOM 0 HD2 PRO A 42 0.257 -11.440 0.426 1.00 1.78 H new ATOM 0 HD3 PRO A 42 -0.299 -12.909 -0.351 1.00 1.78 H new ATOM 599 N TYR A 43 -2.123 -11.412 3.754 1.00 1.33 N ATOM 600 CA TYR A 43 -2.567 -10.679 4.938 1.00 1.25 C ATOM 601 C TYR A 43 -1.581 -9.566 5.290 1.00 1.39 C ATOM 602 O TYR A 43 -0.640 -9.300 4.539 1.00 1.72 O ATOM 603 CB TYR A 43 -2.733 -11.637 6.125 1.00 1.44 C ATOM 604 CG TYR A 43 -4.171 -11.820 6.567 1.00 1.93 C ATOM 605 CD1 TYR A 43 -5.007 -10.726 6.771 1.00 2.76 C ATOM 606 CD2 TYR A 43 -4.691 -13.090 6.781 1.00 2.52 C ATOM 607 CE1 TYR A 43 -6.317 -10.895 7.175 1.00 3.65 C ATOM 608 CE2 TYR A 43 -6.002 -13.266 7.184 1.00 3.43 C ATOM 609 CZ TYR A 43 -6.810 -12.166 7.380 1.00 3.86 C ATOM 610 OH TYR A 43 -8.115 -12.338 7.781 1.00 4.92 O ATOM 0 H TYR A 43 -1.138 -11.283 3.524 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.532 -10.223 4.716 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -2.319 -12.609 5.856 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -2.149 -11.263 6.966 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -4.625 -9.729 6.611 1.00 2.76 H new ATOM 0 HD2 TYR A 43 -4.061 -13.954 6.630 1.00 2.52 H new ATOM 0 HE1 TYR A 43 -6.952 -10.035 7.330 1.00 3.65 H new ATOM 0 HE2 TYR A 43 -6.391 -14.261 7.345 1.00 3.43 H new ATOM 0 HH TYR A 43 -8.304 -13.295 7.879 1.00 4.92 H new ATOM 620 N ILE A 44 -1.801 -8.917 6.434 1.00 1.56 N ATOM 621 CA ILE A 44 -0.926 -7.833 6.884 1.00 1.89 C ATOM 622 C ILE A 44 0.366 -8.389 7.493 1.00 2.05 C ATOM 623 O ILE A 44 0.338 -9.016 8.555 1.00 2.28 O ATOM 624 CB ILE A 44 -1.625 -6.929 7.927 1.00 2.26 C ATOM 625 CG1 ILE A 44 -3.021 -6.521 7.440 1.00 2.82 C ATOM 626 CG2 ILE A 44 -0.782 -5.693 8.212 1.00 2.63 C ATOM 627 CD1 ILE A 44 -3.916 -5.991 8.539 1.00 3.46 C ATOM 0 H ILE A 44 -2.576 -9.122 7.065 1.00 1.56 H new ATOM 0 HA ILE A 44 -0.688 -7.235 6.004 1.00 1.89 H new ATOM 0 HB ILE A 44 -1.734 -7.496 8.852 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -2.919 -5.759 6.667 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -3.501 -7.383 6.976 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -1.289 -5.069 8.948 1.00 2.63 H new ATOM 0 HG22 ILE A 44 0.189 -5.997 8.602 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -0.642 -5.127 7.291 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -4.886 -5.723 8.121 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -4.049 -6.758 9.301 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -3.458 -5.110 8.988 1.00 3.46 H new ATOM 639 N PRO A 45 1.519 -8.170 6.825 1.00 2.07 N ATOM 640 CA PRO A 45 2.823 -8.656 7.309 1.00 2.37 C ATOM 641 C PRO A 45 3.328 -7.887 8.534 1.00 2.75 C ATOM 642 O PRO A 45 2.763 -6.857 8.908 1.00 2.88 O ATOM 643 CB PRO A 45 3.750 -8.428 6.111 1.00 2.32 C ATOM 644 CG PRO A 45 3.129 -7.301 5.361 1.00 2.13 C ATOM 645 CD PRO A 45 1.642 -7.439 5.547 1.00 1.97 C ATOM 0 HA PRO A 45 2.770 -9.694 7.638 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.761 -8.179 6.434 1.00 2.32 H new ATOM 0 HB3 PRO A 45 3.824 -9.322 5.492 1.00 2.32 H new ATOM 0 HG2 PRO A 45 3.481 -6.341 5.740 1.00 2.13 H new ATOM 0 HG3 PRO A 45 3.394 -7.344 4.305 1.00 2.13 H new ATOM 0 HD2 PRO A 45 1.152 -6.467 5.592 1.00 1.97 H new ATOM 0 HD3 PRO A 45 1.184 -7.989 4.725 1.00 1.97 H new ATOM 653 N GLU A 46 4.393 -8.401 9.155 1.00 3.10 N ATOM 654 CA GLU A 46 4.980 -7.773 10.341 1.00 3.50 C ATOM 655 C GLU A 46 5.455 -6.351 10.044 1.00 3.03 C ATOM 656 O GLU A 46 5.085 -5.408 10.746 1.00 3.32 O ATOM 657 CB GLU A 46 6.148 -8.612 10.867 1.00 3.94 C ATOM 658 CG GLU A 46 5.718 -9.789 11.729 1.00 4.72 C ATOM 659 CD GLU A 46 5.712 -9.455 13.210 1.00 5.19 C ATOM 660 OE1 GLU A 46 6.809 -9.294 13.786 1.00 5.58 O ATOM 661 OE2 GLU A 46 4.611 -9.354 13.790 1.00 5.53 O ATOM 0 H GLU A 46 4.867 -9.253 8.855 1.00 3.10 H new ATOM 0 HA GLU A 46 4.203 -7.720 11.104 1.00 3.50 H new ATOM 0 HB2 GLU A 46 6.726 -8.985 10.021 1.00 3.94 H new ATOM 0 HB3 GLU A 46 6.811 -7.971 11.448 1.00 3.94 H new ATOM 0 HG2 GLU A 46 4.721 -10.110 11.428 1.00 4.72 H new ATOM 0 HG3 GLU A 46 6.390 -10.629 11.552 1.00 4.72 H new ATOM 668 N GLY A 47 6.277 -6.203 9.003 1.00 2.57 N ATOM 669 CA GLY A 47 6.783 -4.890 8.635 1.00 2.25 C ATOM 670 C GLY A 47 5.732 -4.040 7.946 1.00 1.99 C ATOM 671 O GLY A 47 4.638 -3.844 8.479 1.00 2.73 O ATOM 0 H GLY A 47 6.600 -6.968 8.410 1.00 2.57 H new ATOM 0 HA2 GLY A 47 7.135 -4.375 9.529 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.643 -5.006 7.975 1.00 2.25 H new ATOM 675 N GLN A 48 6.059 -3.540 6.756 1.00 1.64 N ATOM 676 CA GLN A 48 5.127 -2.714 5.993 1.00 2.18 C ATOM 677 C GLN A 48 4.833 -3.351 4.630 1.00 1.91 C ATOM 678 O GLN A 48 4.969 -4.567 4.467 1.00 1.93 O ATOM 679 CB GLN A 48 5.701 -1.302 5.818 1.00 2.91 C ATOM 680 CG GLN A 48 4.685 -0.196 6.061 1.00 3.68 C ATOM 681 CD GLN A 48 4.351 -0.021 7.530 1.00 4.64 C ATOM 682 OE1 GLN A 48 3.202 -0.185 7.940 1.00 5.09 O ATOM 683 NE2 GLN A 48 5.355 0.312 8.333 1.00 5.34 N ATOM 0 H GLN A 48 6.959 -3.692 6.301 1.00 1.64 H new ATOM 0 HA GLN A 48 4.188 -2.644 6.543 1.00 2.18 H new ATOM 0 HB2 GLN A 48 6.538 -1.172 6.504 1.00 2.91 H new ATOM 0 HB3 GLN A 48 6.098 -1.203 4.808 1.00 2.91 H new ATOM 0 HG2 GLN A 48 5.074 0.743 5.667 1.00 3.68 H new ATOM 0 HG3 GLN A 48 3.772 -0.419 5.509 1.00 3.68 H new ATOM 0 HE21 GLN A 48 6.293 0.438 7.952 1.00 5.34 H new ATOM 0 HE22 GLN A 48 5.188 0.442 9.331 1.00 5.34 H new ATOM 692 N TRP A 49 4.427 -2.534 3.657 1.00 2.10 N ATOM 693 CA TRP A 49 4.115 -3.027 2.321 1.00 1.86 C ATOM 694 C TRP A 49 4.998 -2.368 1.264 1.00 1.50 C ATOM 695 O TRP A 49 5.343 -1.193 1.375 1.00 1.57 O ATOM 696 CB TRP A 49 2.643 -2.771 1.998 1.00 2.07 C ATOM 697 CG TRP A 49 2.195 -3.461 0.751 1.00 1.66 C ATOM 698 CD1 TRP A 49 2.199 -4.803 0.525 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.694 -2.851 -0.442 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.727 -5.071 -0.737 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.409 -3.887 -1.350 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.456 -1.529 -0.830 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.900 -3.643 -2.623 1.00 0.99 C ATOM 704 CZ3 TRP A 49 0.950 -1.289 -2.093 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.678 -2.341 -2.976 1.00 1.26 C ATOM 0 H TRP A 49 4.307 -1.528 3.772 1.00 2.10 H new ATOM 0 HA TRP A 49 4.310 -4.099 2.306 1.00 1.86 H new ATOM 0 HB2 TRP A 49 2.029 -3.106 2.834 1.00 2.07 H new ATOM 0 HB3 TRP A 49 2.480 -1.698 1.893 1.00 2.07 H new ATOM 0 HD1 TRP A 49 2.526 -5.549 1.235 1.00 1.75 H new ATOM 0 HE1 TRP A 49 1.629 -5.999 -1.150 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.664 -0.711 -0.156 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.688 -4.452 -3.306 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 0.761 -0.272 -2.405 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.284 -2.119 -3.957 1.00 1.26 H new ATOM 716 N LEU A 50 5.343 -3.129 0.227 1.00 1.29 N ATOM 717 CA LEU A 50 6.162 -2.618 -0.868 1.00 1.10 C ATOM 718 C LEU A 50 5.552 -3.021 -2.207 1.00 1.01 C ATOM 719 O LEU A 50 5.663 -4.176 -2.623 1.00 1.05 O ATOM 720 CB LEU A 50 7.603 -3.141 -0.779 1.00 1.13 C ATOM 721 CG LEU A 50 8.474 -2.519 0.321 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.465 -0.997 0.230 1.00 1.45 C ATOM 723 CD2 LEU A 50 8.015 -2.983 1.698 1.00 2.25 C ATOM 0 H LEU A 50 5.066 -4.105 0.123 1.00 1.29 H new ATOM 0 HA LEU A 50 6.188 -1.531 -0.789 1.00 1.10 H new ATOM 0 HB2 LEU A 50 7.569 -4.219 -0.623 1.00 1.13 H new ATOM 0 HB3 LEU A 50 8.090 -2.974 -1.740 1.00 1.13 H new ATOM 0 HG LEU A 50 9.499 -2.857 0.172 1.00 1.37 H new ATOM 0 HD11 LEU A 50 9.090 -0.582 1.021 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.854 -0.688 -0.740 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.444 -0.632 0.344 1.00 1.45 H new ATOM 0 HD21 LEU A 50 8.646 -2.531 2.463 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.979 -2.682 1.857 1.00 2.25 H new ATOM 0 HD23 LEU A 50 8.091 -4.069 1.760 1.00 2.25 H new ATOM 735 N CYS A 51 4.908 -2.066 -2.876 1.00 1.04 N ATOM 736 CA CYS A 51 4.278 -2.319 -4.170 1.00 1.10 C ATOM 737 C CYS A 51 5.302 -2.864 -5.176 1.00 1.15 C ATOM 738 O CYS A 51 6.505 -2.863 -4.909 1.00 1.15 O ATOM 739 CB CYS A 51 3.620 -1.039 -4.701 1.00 1.28 C ATOM 740 SG CYS A 51 4.773 0.343 -4.995 1.00 2.02 S ATOM 0 H CYS A 51 4.809 -1.107 -2.542 1.00 1.04 H new ATOM 0 HA CYS A 51 3.504 -3.074 -4.036 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.106 -1.271 -5.634 1.00 1.28 H new ATOM 0 HB3 CYS A 51 2.860 -0.715 -3.990 1.00 1.28 H new ATOM 0 HG CYS A 51 4.393 1.379 -4.307 1.00 2.02 H new ATOM 745 N ARG A 52 4.820 -3.338 -6.325 1.00 1.26 N ATOM 746 CA ARG A 52 5.701 -3.899 -7.357 1.00 1.42 C ATOM 747 C ARG A 52 6.785 -2.903 -7.788 1.00 1.50 C ATOM 748 O ARG A 52 7.866 -3.307 -8.218 1.00 1.61 O ATOM 749 CB ARG A 52 4.890 -4.341 -8.579 1.00 1.61 C ATOM 750 CG ARG A 52 5.426 -5.603 -9.240 1.00 1.88 C ATOM 751 CD ARG A 52 4.689 -6.844 -8.760 1.00 2.15 C ATOM 752 NE ARG A 52 4.954 -8.007 -9.607 1.00 2.66 N ATOM 753 CZ ARG A 52 4.181 -9.097 -9.650 1.00 3.21 C ATOM 754 NH1 ARG A 52 3.091 -9.185 -8.891 1.00 3.46 N ATOM 755 NH2 ARG A 52 4.500 -10.103 -10.456 1.00 4.03 N ATOM 0 H ARG A 52 3.829 -3.346 -6.567 1.00 1.26 H new ATOM 0 HA ARG A 52 6.195 -4.766 -6.918 1.00 1.42 H new ATOM 0 HB2 ARG A 52 3.856 -4.510 -8.277 1.00 1.61 H new ATOM 0 HB3 ARG A 52 4.881 -3.533 -9.311 1.00 1.61 H new ATOM 0 HG2 ARG A 52 5.328 -5.517 -10.322 1.00 1.88 H new ATOM 0 HG3 ARG A 52 6.489 -5.704 -9.023 1.00 1.88 H new ATOM 0 HD2 ARG A 52 4.987 -7.068 -7.736 1.00 2.15 H new ATOM 0 HD3 ARG A 52 3.617 -6.645 -8.744 1.00 2.15 H new ATOM 0 HE ARG A 52 5.782 -7.985 -10.203 1.00 2.66 H new ATOM 0 HH11 ARG A 52 2.839 -8.417 -8.269 1.00 3.46 H new ATOM 0 HH12 ARG A 52 2.508 -10.021 -8.931 1.00 3.46 H new ATOM 0 HH21 ARG A 52 5.334 -10.043 -11.041 1.00 4.03 H new ATOM 0 HH22 ARG A 52 3.912 -10.935 -10.490 1.00 4.03 H new ATOM 769 N HIS A 53 6.503 -1.607 -7.645 1.00 1.54 N ATOM 770 CA HIS A 53 7.465 -0.563 -7.995 1.00 1.68 C ATOM 771 C HIS A 53 8.383 -0.297 -6.812 1.00 1.52 C ATOM 772 O HIS A 53 9.540 0.092 -6.971 1.00 1.58 O ATOM 773 CB HIS A 53 6.738 0.725 -8.392 1.00 1.89 C ATOM 774 CG HIS A 53 7.174 1.279 -9.713 1.00 2.25 C ATOM 775 ND1 HIS A 53 8.206 2.184 -9.847 1.00 2.70 N ATOM 776 CD2 HIS A 53 6.709 1.055 -10.964 1.00 2.82 C ATOM 777 CE1 HIS A 53 8.356 2.494 -11.123 1.00 3.10 C ATOM 778 NE2 HIS A 53 7.460 1.822 -11.821 1.00 3.17 N ATOM 0 H HIS A 53 5.614 -1.256 -7.288 1.00 1.54 H new ATOM 0 HA HIS A 53 8.058 -0.901 -8.845 1.00 1.68 H new ATOM 0 HB2 HIS A 53 5.666 0.531 -8.425 1.00 1.89 H new ATOM 0 HB3 HIS A 53 6.902 1.477 -7.620 1.00 1.89 H new ATOM 0 HD2 HIS A 53 5.898 0.396 -11.238 1.00 2.82 H new ATOM 0 HE1 HIS A 53 9.087 3.180 -11.526 1.00 3.10 H new ATOM 0 HE2 HIS A 53 7.344 1.865 -12.833 1.00 3.17 H new ATOM 787 N CYS A 54 7.831 -0.514 -5.627 1.00 1.39 N ATOM 788 CA CYS A 54 8.531 -0.318 -4.378 1.00 1.32 C ATOM 789 C CYS A 54 9.596 -1.393 -4.181 1.00 1.19 C ATOM 790 O CYS A 54 10.785 -1.089 -4.042 1.00 1.24 O ATOM 791 CB CYS A 54 7.506 -0.373 -3.251 1.00 1.39 C ATOM 792 SG CYS A 54 7.247 1.201 -2.378 1.00 1.89 S ATOM 0 H CYS A 54 6.870 -0.836 -5.511 1.00 1.39 H new ATOM 0 HA CYS A 54 9.037 0.648 -4.383 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.553 -0.706 -3.662 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.822 -1.125 -2.528 1.00 1.39 H new ATOM 0 HG CYS A 54 6.027 1.254 -1.931 1.00 1.89 H new