USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 9 GLN : amide:sc= -0.375 K(o=-5.8,f=-5.1) USER MOD Set 1.2: A 10 ASN : amide:sc= -5.49! C(o=-5.8!,f=-5.1!) USER MOD Set 1.3: A 24 GLN : amide:sc= 0 K(o=-5.8,f=-5.1) USER MOD Set 1.4: A 39 TYR OH : rot 67:sc= 0.0188 USER MOD Single : A 8 SER OG : rot 89:sc= 1.28 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 62:sc= 1.17 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot 170:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.0512 X(o=-0.051,f=-0.031) USER MOD Single : A 41 ASN : amide:sc= -0.488! X(o=-0.49!,f=-0.93) USER MOD Single : A 43 SER OG : rot -45:sc= 0.323 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 7 -0.316 -11.700 6.359 1.00 0.00 N ATOM 91 CA CYS A 7 -0.870 -10.845 5.316 1.00 0.00 C ATOM 92 C CYS A 7 -0.115 -11.020 4.012 1.00 0.00 C ATOM 93 O CYS A 7 1.107 -11.172 4.011 1.00 0.00 O ATOM 94 CB CYS A 7 -0.791 -9.378 5.744 1.00 0.00 C ATOM 95 SG CYS A 7 -1.636 -9.030 7.318 1.00 0.00 S ATOM 0 HA CYS A 7 -1.910 -11.133 5.164 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.257 -9.090 5.833 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.227 -8.756 4.962 1.00 0.00 H new ATOM 100 N SER A 8 -0.834 -10.971 2.893 1.00 0.00 N ATOM 101 CA SER A 8 -0.188 -11.093 1.598 1.00 0.00 C ATOM 102 C SER A 8 0.919 -10.060 1.508 1.00 0.00 C ATOM 103 O SER A 8 0.783 -8.950 2.014 1.00 0.00 O ATOM 104 CB SER A 8 -1.182 -10.894 0.456 1.00 0.00 C ATOM 105 OG SER A 8 -2.409 -11.550 0.722 1.00 0.00 O ATOM 0 H SER A 8 -1.846 -10.850 2.860 1.00 0.00 H new ATOM 0 HA SER A 8 0.223 -12.098 1.503 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.361 -9.829 0.308 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.756 -11.277 -0.471 1.00 0.00 H new ATOM 0 HG SER A 8 -3.008 -10.941 1.203 1.00 0.00 H new ATOM 111 N GLN A 9 2.021 -10.432 0.895 1.00 0.00 N ATOM 112 CA GLN A 9 3.160 -9.536 0.787 1.00 0.00 C ATOM 113 C GLN A 9 2.759 -8.129 0.388 1.00 0.00 C ATOM 114 O GLN A 9 1.989 -7.916 -0.549 1.00 0.00 O ATOM 115 CB GLN A 9 4.196 -10.093 -0.190 1.00 0.00 C ATOM 116 CG GLN A 9 5.632 -9.790 0.207 1.00 0.00 C ATOM 117 CD GLN A 9 6.612 -10.034 -0.923 1.00 0.00 C ATOM 118 OE1 GLN A 9 7.588 -10.768 -0.766 1.00 0.00 O ATOM 119 NE2 GLN A 9 6.358 -9.417 -2.072 1.00 0.00 N ATOM 0 H GLN A 9 2.156 -11.346 0.463 1.00 0.00 H new ATOM 0 HA GLN A 9 3.605 -9.472 1.780 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.069 -11.173 -0.265 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.007 -9.680 -1.181 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.705 -8.751 0.528 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.907 -10.408 1.062 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.537 -8.817 -2.158 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.984 -9.543 -2.868 1.00 0.00 H new ATOM 128 N ASN A 10 3.307 -7.176 1.128 1.00 0.00 N ATOM 129 CA ASN A 10 3.058 -5.767 0.903 1.00 0.00 C ATOM 130 C ASN A 10 1.618 -5.391 1.204 1.00 0.00 C ATOM 131 O ASN A 10 1.062 -4.492 0.569 1.00 0.00 O ATOM 132 CB ASN A 10 3.423 -5.372 -0.529 1.00 0.00 C ATOM 133 CG ASN A 10 4.912 -5.502 -0.803 1.00 0.00 C ATOM 134 OD1 ASN A 10 5.611 -4.501 -0.947 1.00 0.00 O ATOM 135 ND2 ASN A 10 5.410 -6.734 -0.873 1.00 0.00 N ATOM 0 H ASN A 10 3.940 -7.364 1.905 1.00 0.00 H new ATOM 0 HA ASN A 10 3.695 -5.214 1.593 1.00 0.00 H new ATOM 0 HB2 ASN A 10 2.871 -6.000 -1.228 1.00 0.00 H new ATOM 0 HB3 ASN A 10 3.111 -4.343 -0.710 1.00 0.00 H new ATOM 0 HD21 ASN A 10 6.405 -6.873 -1.052 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.797 -7.540 -0.748 1.00 0.00 H new ATOM 142 N GLU A 11 1.014 -6.058 2.179 1.00 0.00 N ATOM 143 CA GLU A 11 -0.360 -5.723 2.537 1.00 0.00 C ATOM 144 C GLU A 11 -0.394 -4.581 3.534 1.00 0.00 C ATOM 145 O GLU A 11 0.468 -4.486 4.407 1.00 0.00 O ATOM 146 CB GLU A 11 -1.134 -6.934 3.054 1.00 0.00 C ATOM 147 CG GLU A 11 -2.366 -7.242 2.214 1.00 0.00 C ATOM 148 CD GLU A 11 -2.809 -8.687 2.318 1.00 0.00 C ATOM 149 OE1 GLU A 11 -2.705 -9.262 3.421 1.00 0.00 O ATOM 150 OE2 GLU A 11 -3.263 -9.244 1.297 1.00 0.00 O ATOM 0 H GLU A 11 1.436 -6.811 2.722 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.861 -5.396 1.626 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.477 -7.804 3.062 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.437 -6.754 4.085 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.184 -6.594 2.528 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.155 -7.007 1.171 1.00 0.00 H new ATOM 157 N TYR A 12 -1.392 -3.698 3.397 1.00 0.00 N ATOM 158 CA TYR A 12 -1.490 -2.552 4.305 1.00 0.00 C ATOM 159 C TYR A 12 -2.667 -2.697 5.254 1.00 0.00 C ATOM 160 O TYR A 12 -3.816 -2.807 4.835 1.00 0.00 O ATOM 161 CB TYR A 12 -1.552 -1.224 3.539 1.00 0.00 C ATOM 162 CG TYR A 12 -2.915 -0.845 2.988 1.00 0.00 C ATOM 163 CD1 TYR A 12 -3.880 -0.269 3.802 1.00 0.00 C ATOM 164 CD2 TYR A 12 -3.222 -1.041 1.649 1.00 0.00 C ATOM 165 CE1 TYR A 12 -5.113 0.098 3.296 1.00 0.00 C ATOM 166 CE2 TYR A 12 -4.453 -0.681 1.136 1.00 0.00 C ATOM 167 CZ TYR A 12 -5.394 -0.112 1.964 1.00 0.00 C ATOM 168 OH TYR A 12 -6.621 0.251 1.458 1.00 0.00 O ATOM 0 H TYR A 12 -2.123 -3.752 2.687 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.580 -2.537 4.905 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.214 -0.427 4.202 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.846 -1.270 2.710 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.664 -0.105 4.847 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.485 -1.483 0.996 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.853 0.547 3.942 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.676 -0.845 0.092 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.657 0.036 0.502 1.00 0.00 H new ATOM 178 N PHE A 13 -2.348 -2.708 6.543 1.00 0.00 N ATOM 179 CA PHE A 13 -3.346 -2.859 7.597 1.00 0.00 C ATOM 180 C PHE A 13 -3.976 -1.524 7.970 1.00 0.00 C ATOM 181 O PHE A 13 -3.422 -0.761 8.761 1.00 0.00 O ATOM 182 CB PHE A 13 -2.696 -3.489 8.832 1.00 0.00 C ATOM 183 CG PHE A 13 -3.681 -3.919 9.881 1.00 0.00 C ATOM 184 CD1 PHE A 13 -4.345 -5.129 9.771 1.00 0.00 C ATOM 185 CD2 PHE A 13 -3.944 -3.109 10.974 1.00 0.00 C ATOM 186 CE1 PHE A 13 -5.255 -5.525 10.733 1.00 0.00 C ATOM 187 CE2 PHE A 13 -4.852 -3.500 11.939 1.00 0.00 C ATOM 188 CZ PHE A 13 -5.509 -4.709 11.818 1.00 0.00 C ATOM 0 H PHE A 13 -1.393 -2.613 6.887 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.138 -3.507 7.222 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.109 -4.353 8.521 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.001 -2.773 9.271 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.150 -5.770 8.924 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.434 -2.162 11.073 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.767 -6.471 10.636 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.048 -2.861 12.787 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.220 -5.016 12.571 1.00 0.00 H new ATOM 198 N ASP A 14 -5.151 -1.259 7.413 1.00 0.00 N ATOM 199 CA ASP A 14 -5.873 -0.025 7.703 1.00 0.00 C ATOM 200 C ASP A 14 -6.482 -0.088 9.093 1.00 0.00 C ATOM 201 O ASP A 14 -7.508 -0.725 9.295 1.00 0.00 O ATOM 202 CB ASP A 14 -6.972 0.215 6.664 1.00 0.00 C ATOM 203 CG ASP A 14 -6.834 1.560 5.978 1.00 0.00 C ATOM 204 OD1 ASP A 14 -5.690 1.950 5.662 1.00 0.00 O ATOM 205 OD2 ASP A 14 -7.869 2.223 5.760 1.00 0.00 O ATOM 0 H ASP A 14 -5.625 -1.881 6.758 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.166 0.803 7.660 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.940 -0.577 5.915 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.946 0.156 7.149 1.00 0.00 H new ATOM 210 N SER A 15 -5.846 0.577 10.051 1.00 0.00 N ATOM 211 CA SER A 15 -6.340 0.587 11.421 1.00 0.00 C ATOM 212 C SER A 15 -7.823 0.943 11.464 1.00 0.00 C ATOM 213 O SER A 15 -8.526 0.602 12.415 1.00 0.00 O ATOM 214 CB SER A 15 -5.539 1.575 12.271 1.00 0.00 C ATOM 215 OG SER A 15 -5.471 2.846 11.649 1.00 0.00 O ATOM 0 H SER A 15 -4.991 1.114 9.904 1.00 0.00 H new ATOM 0 HA SER A 15 -6.215 -0.415 11.831 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.001 1.672 13.253 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.532 1.190 12.429 1.00 0.00 H new ATOM 0 HG SER A 15 -4.955 3.459 12.213 1.00 0.00 H new ATOM 221 N LEU A 16 -8.296 1.621 10.422 1.00 0.00 N ATOM 222 CA LEU A 16 -9.700 2.006 10.343 1.00 0.00 C ATOM 223 C LEU A 16 -10.543 0.844 9.828 1.00 0.00 C ATOM 224 O LEU A 16 -11.722 0.724 10.158 1.00 0.00 O ATOM 225 CB LEU A 16 -9.867 3.223 9.428 1.00 0.00 C ATOM 226 CG LEU A 16 -11.316 3.639 9.160 1.00 0.00 C ATOM 227 CD1 LEU A 16 -11.413 5.145 8.978 1.00 0.00 C ATOM 228 CD2 LEU A 16 -11.860 2.915 7.938 1.00 0.00 C ATOM 0 H LEU A 16 -7.730 1.913 9.625 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.042 2.269 11.344 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.339 4.067 9.872 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.384 3.010 8.474 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.921 3.359 10.022 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -12.450 5.423 8.788 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.063 5.644 9.882 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.796 5.450 8.133 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -12.891 3.222 7.762 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -11.253 3.164 7.067 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -11.826 1.839 8.108 1.00 0.00 H new ATOM 240 N LEU A 17 -9.926 -0.005 9.012 1.00 0.00 N ATOM 241 CA LEU A 17 -10.606 -1.157 8.436 1.00 0.00 C ATOM 242 C LEU A 17 -10.258 -2.448 9.173 1.00 0.00 C ATOM 243 O LEU A 17 -10.985 -3.437 9.078 1.00 0.00 O ATOM 244 CB LEU A 17 -10.220 -1.289 6.964 1.00 0.00 C ATOM 245 CG LEU A 17 -10.511 -0.056 6.109 1.00 0.00 C ATOM 246 CD1 LEU A 17 -9.801 -0.158 4.767 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.009 0.112 5.911 1.00 0.00 C ATOM 0 H LEU A 17 -8.949 0.086 8.734 1.00 0.00 H new ATOM 0 HA LEU A 17 -11.680 -0.997 8.533 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.155 -1.513 6.901 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -10.751 -2.141 6.539 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.133 0.823 6.631 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.020 0.728 4.171 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.726 -0.230 4.929 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.149 -1.045 4.238 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.199 0.995 5.300 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.411 -0.769 5.410 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -12.493 0.231 6.880 1.00 0.00 H new ATOM 259 N HIS A 18 -9.140 -2.447 9.898 1.00 0.00 N ATOM 260 CA HIS A 18 -8.708 -3.634 10.628 1.00 0.00 C ATOM 261 C HIS A 18 -8.501 -4.795 9.665 1.00 0.00 C ATOM 262 O HIS A 18 -8.896 -5.929 9.938 1.00 0.00 O ATOM 263 CB HIS A 18 -9.745 -4.015 11.675 1.00 0.00 C ATOM 264 CG HIS A 18 -9.842 -3.042 12.809 1.00 0.00 C ATOM 265 ND1 HIS A 18 -10.860 -2.120 12.926 1.00 0.00 N ATOM 266 CD2 HIS A 18 -9.038 -2.850 13.883 1.00 0.00 C ATOM 267 CE1 HIS A 18 -10.679 -1.402 14.020 1.00 0.00 C ATOM 268 NE2 HIS A 18 -9.581 -1.826 14.619 1.00 0.00 N ATOM 0 H HIS A 18 -8.521 -1.642 9.994 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.765 -3.411 11.127 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -10.720 -4.098 11.195 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.501 -5.000 12.073 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.138 -3.400 14.116 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -11.320 -0.604 14.366 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.198 -1.453 15.488 1.00 0.00 H new ATOM 277 N ALA A 19 -7.884 -4.495 8.534 1.00 0.00 N ATOM 278 CA ALA A 19 -7.626 -5.490 7.512 1.00 0.00 C ATOM 279 C ALA A 19 -6.430 -5.118 6.662 1.00 0.00 C ATOM 280 O ALA A 19 -6.455 -4.123 5.936 1.00 0.00 O ATOM 281 CB ALA A 19 -8.832 -5.648 6.605 1.00 0.00 C ATOM 0 H ALA A 19 -7.550 -3.560 8.301 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.419 -6.428 8.027 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.619 -6.399 5.844 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.692 -5.963 7.195 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.052 -4.695 6.123 1.00 0.00 H new ATOM 287 N CYS A 20 -5.398 -5.932 6.727 1.00 0.00 N ATOM 288 CA CYS A 20 -4.222 -5.692 5.919 1.00 0.00 C ATOM 289 C CYS A 20 -4.559 -5.984 4.459 1.00 0.00 C ATOM 290 O CYS A 20 -4.772 -7.133 4.068 1.00 0.00 O ATOM 291 CB CYS A 20 -3.035 -6.527 6.397 1.00 0.00 C ATOM 292 SG CYS A 20 -3.423 -8.271 6.735 1.00 0.00 S ATOM 0 H CYS A 20 -5.349 -6.757 7.324 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.925 -4.648 6.017 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.249 -6.483 5.643 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.632 -6.076 7.304 1.00 0.00 H new ATOM 297 N ILE A 21 -4.660 -4.916 3.680 1.00 0.00 N ATOM 298 CA ILE A 21 -5.036 -4.996 2.272 1.00 0.00 C ATOM 299 C ILE A 21 -3.911 -4.568 1.341 1.00 0.00 C ATOM 300 O ILE A 21 -3.182 -3.629 1.639 1.00 0.00 O ATOM 301 CB ILE A 21 -6.219 -4.051 2.020 1.00 0.00 C ATOM 302 CG1 ILE A 21 -7.367 -4.359 2.984 1.00 0.00 C ATOM 303 CG2 ILE A 21 -6.700 -4.119 0.575 1.00 0.00 C ATOM 304 CD1 ILE A 21 -8.162 -3.137 3.385 1.00 0.00 C ATOM 0 H ILE A 21 -4.483 -3.966 4.006 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.283 -6.037 2.066 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.871 -3.034 2.202 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.037 -5.082 2.519 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.962 -4.830 3.880 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -7.538 -3.436 0.438 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.887 -3.835 -0.093 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.019 -5.136 0.345 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.959 -3.430 4.069 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.505 -2.421 3.879 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.596 -2.678 2.497 1.00 0.00 H new ATOM 316 N PRO A 22 -3.771 -5.221 0.175 1.00 0.00 N ATOM 317 CA PRO A 22 -2.747 -4.854 -0.803 1.00 0.00 C ATOM 318 C PRO A 22 -2.765 -3.354 -1.096 1.00 0.00 C ATOM 319 O PRO A 22 -3.701 -2.657 -0.708 1.00 0.00 O ATOM 320 CB PRO A 22 -3.122 -5.665 -2.058 1.00 0.00 C ATOM 321 CG PRO A 22 -4.496 -6.192 -1.795 1.00 0.00 C ATOM 322 CD PRO A 22 -4.597 -6.339 -0.302 1.00 0.00 C ATOM 0 HA PRO A 22 -1.740 -5.069 -0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.106 -5.039 -2.950 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.415 -6.478 -2.226 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.256 -5.509 -2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.650 -7.149 -2.294 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.627 -6.262 0.046 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.216 -7.302 0.039 1.00 0.00 H new ATOM 330 N CYS A 23 -1.730 -2.855 -1.770 1.00 0.00 N ATOM 331 CA CYS A 23 -1.656 -1.425 -2.087 1.00 0.00 C ATOM 332 C CYS A 23 -1.002 -1.161 -3.444 1.00 0.00 C ATOM 333 O CYS A 23 -1.207 -0.103 -4.036 1.00 0.00 O ATOM 334 CB CYS A 23 -0.889 -0.675 -0.993 1.00 0.00 C ATOM 335 SG CYS A 23 -1.714 0.843 -0.418 1.00 0.00 S ATOM 0 H CYS A 23 -0.941 -3.408 -2.104 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.682 -1.059 -2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.744 -1.342 -0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.101 -0.418 -1.369 1.00 0.00 H new ATOM 340 N GLN A 24 -0.217 -2.115 -3.936 1.00 0.00 N ATOM 341 CA GLN A 24 0.454 -1.953 -5.229 1.00 0.00 C ATOM 342 C GLN A 24 -0.538 -1.516 -6.295 1.00 0.00 C ATOM 343 O GLN A 24 -0.241 -0.669 -7.136 1.00 0.00 O ATOM 344 CB GLN A 24 1.141 -3.251 -5.674 1.00 0.00 C ATOM 345 CG GLN A 24 1.454 -4.219 -4.543 1.00 0.00 C ATOM 346 CD GLN A 24 2.371 -5.345 -4.976 1.00 0.00 C ATOM 347 OE1 GLN A 24 3.588 -5.271 -4.806 1.00 0.00 O ATOM 348 NE2 GLN A 24 1.789 -6.397 -5.539 1.00 0.00 N ATOM 0 H GLN A 24 -0.029 -3.001 -3.467 1.00 0.00 H new ATOM 0 HA GLN A 24 1.216 -1.184 -5.104 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.503 -3.755 -6.400 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.069 -2.999 -6.187 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.918 -3.674 -3.721 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.523 -4.640 -4.162 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.776 -6.416 -5.660 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.354 -7.187 -5.850 1.00 0.00 H new ATOM 357 N LEU A 25 -1.718 -2.106 -6.242 1.00 0.00 N ATOM 358 CA LEU A 25 -2.778 -1.797 -7.188 1.00 0.00 C ATOM 359 C LEU A 25 -3.337 -0.388 -6.971 1.00 0.00 C ATOM 360 O LEU A 25 -4.202 0.063 -7.722 1.00 0.00 O ATOM 361 CB LEU A 25 -3.905 -2.825 -7.074 1.00 0.00 C ATOM 362 CG LEU A 25 -5.085 -2.603 -8.024 1.00 0.00 C ATOM 363 CD1 LEU A 25 -5.577 -3.929 -8.584 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.213 -1.873 -7.311 1.00 0.00 C ATOM 0 H LEU A 25 -1.969 -2.809 -5.547 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.348 -1.838 -8.189 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.491 -3.816 -7.259 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.277 -2.821 -6.050 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.746 -1.984 -8.855 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.416 -3.751 -9.257 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.769 -4.415 -9.131 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.899 -4.573 -7.765 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.043 -1.724 -8.001 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.550 -2.466 -6.461 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.855 -0.905 -6.959 1.00 0.00 H new ATOM 376 N ARG A 26 -2.848 0.304 -5.942 1.00 0.00 N ATOM 377 CA ARG A 26 -3.317 1.653 -5.646 1.00 0.00 C ATOM 378 C ARG A 26 -2.248 2.702 -5.918 1.00 0.00 C ATOM 379 O ARG A 26 -2.509 3.903 -5.854 1.00 0.00 O ATOM 380 CB ARG A 26 -3.786 1.753 -4.195 1.00 0.00 C ATOM 381 CG ARG A 26 -4.586 0.548 -3.725 1.00 0.00 C ATOM 382 CD ARG A 26 -5.882 0.400 -4.505 1.00 0.00 C ATOM 383 NE ARG A 26 -6.829 1.466 -4.188 1.00 0.00 N ATOM 384 CZ ARG A 26 -7.592 1.481 -3.097 1.00 0.00 C ATOM 385 NH1 ARG A 26 -7.523 0.489 -2.217 1.00 0.00 N ATOM 386 NH2 ARG A 26 -8.426 2.490 -2.886 1.00 0.00 N ATOM 0 H ARG A 26 -2.132 -0.046 -5.305 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.157 1.853 -6.311 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.916 1.875 -3.549 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.396 2.649 -4.081 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.986 -0.355 -3.839 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.809 0.650 -2.663 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.667 0.411 -5.573 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.333 -0.566 -4.280 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.911 2.245 -4.841 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.883 -0.289 -2.375 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.110 0.506 -1.383 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.483 3.254 -3.559 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.011 2.502 -2.050 1.00 0.00 H new ATOM 400 N CYS A 27 -1.054 2.242 -6.232 1.00 0.00 N ATOM 401 CA CYS A 27 0.059 3.144 -6.531 1.00 0.00 C ATOM 402 C CYS A 27 -0.164 3.808 -7.893 1.00 0.00 C ATOM 403 O CYS A 27 -1.069 3.423 -8.633 1.00 0.00 O ATOM 404 CB CYS A 27 1.401 2.390 -6.513 1.00 0.00 C ATOM 405 SG CYS A 27 2.883 3.456 -6.428 1.00 0.00 S ATOM 0 H CYS A 27 -0.821 1.251 -6.289 1.00 0.00 H new ATOM 0 HA CYS A 27 0.098 3.914 -5.760 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.409 1.713 -5.659 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.466 1.773 -7.409 1.00 0.00 H new ATOM 410 N SER A 28 0.663 4.798 -8.228 1.00 0.00 N ATOM 411 CA SER A 28 0.551 5.495 -9.496 1.00 0.00 C ATOM 412 C SER A 28 -0.882 5.949 -9.760 1.00 0.00 C ATOM 413 O SER A 28 -1.392 5.835 -10.874 1.00 0.00 O ATOM 414 CB SER A 28 1.057 4.582 -10.600 1.00 0.00 C ATOM 415 OG SER A 28 0.003 3.831 -11.180 1.00 0.00 O ATOM 0 H SER A 28 1.420 5.132 -7.631 1.00 0.00 H new ATOM 0 HA SER A 28 1.160 6.398 -9.466 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.547 5.178 -11.370 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.809 3.904 -10.196 1.00 0.00 H new ATOM 0 HG SER A 28 -0.642 4.440 -11.597 1.00 0.00 H new ATOM 421 N SER A 29 -1.515 6.473 -8.717 1.00 0.00 N ATOM 422 CA SER A 29 -2.878 6.958 -8.800 1.00 0.00 C ATOM 423 C SER A 29 -3.150 7.909 -7.648 1.00 0.00 C ATOM 424 O SER A 29 -2.293 8.129 -6.791 1.00 0.00 O ATOM 425 CB SER A 29 -3.865 5.789 -8.766 1.00 0.00 C ATOM 426 OG SER A 29 -4.870 5.941 -9.753 1.00 0.00 O ATOM 0 H SER A 29 -1.094 6.571 -7.793 1.00 0.00 H new ATOM 0 HA SER A 29 -3.009 7.489 -9.743 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.331 4.853 -8.928 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.326 5.727 -7.780 1.00 0.00 H new ATOM 0 HG SER A 29 -5.487 5.181 -9.712 1.00 0.00 H new ATOM 432 N ASN A 30 -4.344 8.465 -7.631 1.00 0.00 N ATOM 433 CA ASN A 30 -4.741 9.383 -6.593 1.00 0.00 C ATOM 434 C ASN A 30 -4.739 8.675 -5.250 1.00 0.00 C ATOM 435 O ASN A 30 -3.961 9.014 -4.359 1.00 0.00 O ATOM 436 CB ASN A 30 -6.129 9.958 -6.885 1.00 0.00 C ATOM 437 CG ASN A 30 -6.067 11.226 -7.714 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.033 11.177 -8.943 1.00 0.00 O ATOM 439 ND2 ASN A 30 -6.052 12.372 -7.043 1.00 0.00 N ATOM 0 H ASN A 30 -5.061 8.292 -8.335 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.028 10.207 -6.563 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.725 9.212 -7.411 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.638 10.167 -5.944 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.011 13.258 -7.547 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -6.082 12.366 -6.023 1.00 0.00 H new ATOM 446 N THR A 31 -5.619 7.678 -5.139 1.00 0.00 N ATOM 447 CA THR A 31 -5.768 6.855 -3.933 1.00 0.00 C ATOM 448 C THR A 31 -4.807 7.281 -2.829 1.00 0.00 C ATOM 449 O THR A 31 -3.800 6.618 -2.575 1.00 0.00 O ATOM 450 CB THR A 31 -5.550 5.384 -4.274 1.00 0.00 C ATOM 451 OG1 THR A 31 -6.458 4.962 -5.276 1.00 0.00 O ATOM 452 CG2 THR A 31 -5.718 4.462 -3.085 1.00 0.00 C ATOM 0 H THR A 31 -6.256 7.415 -5.891 1.00 0.00 H new ATOM 0 HA THR A 31 -6.782 6.999 -3.561 1.00 0.00 H new ATOM 0 HB THR A 31 -4.519 5.318 -4.621 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.202 4.072 -5.596 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.549 3.431 -3.397 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.997 4.730 -2.312 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.728 4.560 -2.688 1.00 0.00 H new ATOM 460 N PRO A 32 -5.110 8.408 -2.170 1.00 0.00 N ATOM 461 CA PRO A 32 -4.285 8.956 -1.090 1.00 0.00 C ATOM 462 C PRO A 32 -3.700 7.871 -0.187 1.00 0.00 C ATOM 463 O PRO A 32 -4.350 7.409 0.750 1.00 0.00 O ATOM 464 CB PRO A 32 -5.278 9.837 -0.339 1.00 0.00 C ATOM 465 CG PRO A 32 -6.152 10.379 -1.419 1.00 0.00 C ATOM 466 CD PRO A 32 -6.295 9.247 -2.435 1.00 0.00 C ATOM 0 HA PRO A 32 -3.408 9.490 -1.455 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -5.850 9.264 0.390 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.774 10.634 0.207 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -7.123 10.678 -1.025 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.708 11.263 -1.876 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -7.222 8.692 -2.292 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -6.303 9.622 -3.458 1.00 0.00 H new ATOM 474 N PRO A 33 -2.455 7.448 -0.476 1.00 0.00 N ATOM 475 CA PRO A 33 -1.764 6.414 0.281 1.00 0.00 C ATOM 476 C PRO A 33 -0.923 6.973 1.413 1.00 0.00 C ATOM 477 O PRO A 33 0.285 7.156 1.270 1.00 0.00 O ATOM 478 CB PRO A 33 -0.874 5.770 -0.782 1.00 0.00 C ATOM 479 CG PRO A 33 -0.606 6.841 -1.795 1.00 0.00 C ATOM 480 CD PRO A 33 -1.618 7.944 -1.578 1.00 0.00 C ATOM 0 HA PRO A 33 -2.455 5.728 0.771 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.055 5.404 -0.345 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -1.369 4.914 -1.240 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.408 7.226 -1.686 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -0.688 6.441 -2.805 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.133 8.885 -1.318 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.208 8.127 -2.476 1.00 0.00 H new ATOM 488 N LEU A 34 -1.559 7.234 2.546 1.00 0.00 N ATOM 489 CA LEU A 34 -0.830 7.758 3.696 1.00 0.00 C ATOM 490 C LEU A 34 0.085 6.683 4.271 1.00 0.00 C ATOM 491 O LEU A 34 1.273 6.925 4.484 1.00 0.00 O ATOM 492 CB LEU A 34 -1.770 8.320 4.777 1.00 0.00 C ATOM 493 CG LEU A 34 -2.973 9.107 4.251 1.00 0.00 C ATOM 494 CD1 LEU A 34 -4.258 8.625 4.908 1.00 0.00 C ATOM 495 CD2 LEU A 34 -2.780 10.598 4.485 1.00 0.00 C ATOM 0 H LEU A 34 -2.559 7.096 2.695 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.221 8.592 3.348 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.135 7.492 5.384 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.193 8.968 5.436 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.052 8.935 3.178 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.101 9.197 4.521 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -4.405 7.568 4.688 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.190 8.765 5.987 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.645 11.141 4.105 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.673 10.788 5.553 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.883 10.935 3.965 1.00 0.00 H new ATOM 507 N THR A 35 -0.453 5.486 4.490 1.00 0.00 N ATOM 508 CA THR A 35 0.345 4.390 5.000 1.00 0.00 C ATOM 509 C THR A 35 1.007 3.641 3.845 1.00 0.00 C ATOM 510 O THR A 35 1.706 2.650 4.060 1.00 0.00 O ATOM 511 CB THR A 35 -0.524 3.432 5.817 1.00 0.00 C ATOM 512 OG1 THR A 35 -1.264 4.137 6.797 1.00 0.00 O ATOM 513 CG2 THR A 35 0.273 2.359 6.528 1.00 0.00 C ATOM 0 H THR A 35 -1.433 5.257 4.322 1.00 0.00 H new ATOM 0 HA THR A 35 1.120 4.797 5.649 1.00 0.00 H new ATOM 0 HB THR A 35 -1.183 2.953 5.093 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.814 3.507 7.307 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.404 1.714 7.089 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.817 1.764 5.795 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.981 2.825 7.214 1.00 0.00 H new ATOM 521 N CYS A 36 0.781 4.111 2.612 1.00 0.00 N ATOM 522 CA CYS A 36 1.360 3.462 1.442 1.00 0.00 C ATOM 523 C CYS A 36 2.281 4.398 0.660 1.00 0.00 C ATOM 524 O CYS A 36 3.021 3.954 -0.217 1.00 0.00 O ATOM 525 CB CYS A 36 0.257 2.936 0.527 1.00 0.00 C ATOM 526 SG CYS A 36 -0.572 1.439 1.149 1.00 0.00 S ATOM 0 H CYS A 36 0.208 4.929 2.405 1.00 0.00 H new ATOM 0 HA CYS A 36 1.964 2.629 1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.488 3.719 0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.684 2.722 -0.453 1.00 0.00 H new ATOM 531 N GLN A 37 2.239 5.689 0.974 1.00 0.00 N ATOM 532 CA GLN A 37 3.076 6.664 0.287 1.00 0.00 C ATOM 533 C GLN A 37 4.544 6.269 0.368 1.00 0.00 C ATOM 534 O GLN A 37 5.349 6.657 -0.474 1.00 0.00 O ATOM 535 CB GLN A 37 2.874 8.059 0.887 1.00 0.00 C ATOM 536 CG GLN A 37 2.050 8.986 0.009 1.00 0.00 C ATOM 537 CD GLN A 37 1.605 10.238 0.742 1.00 0.00 C ATOM 538 OE1 GLN A 37 0.432 10.609 0.704 1.00 0.00 O ATOM 539 NE2 GLN A 37 2.544 10.896 1.412 1.00 0.00 N ATOM 0 H GLN A 37 1.637 6.082 1.697 1.00 0.00 H new ATOM 0 HA GLN A 37 2.781 6.685 -0.762 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.385 7.961 1.856 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.849 8.513 1.066 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.636 9.270 -0.865 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.173 8.451 -0.356 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.504 10.551 1.416 1.00 0.00 H new ATOM 0 HE22 GLN A 37 2.305 11.746 1.923 1.00 0.00 H new ATOM 548 N ARG A 38 4.881 5.484 1.382 1.00 0.00 N ATOM 549 CA ARG A 38 6.246 5.026 1.567 1.00 0.00 C ATOM 550 C ARG A 38 6.609 4.017 0.480 1.00 0.00 C ATOM 551 O ARG A 38 7.623 4.159 -0.201 1.00 0.00 O ATOM 552 CB ARG A 38 6.404 4.413 2.968 1.00 0.00 C ATOM 553 CG ARG A 38 7.228 3.133 3.013 1.00 0.00 C ATOM 554 CD ARG A 38 8.667 3.377 2.587 1.00 0.00 C ATOM 555 NE ARG A 38 9.552 3.531 3.740 1.00 0.00 N ATOM 556 CZ ARG A 38 9.813 4.696 4.329 1.00 0.00 C ATOM 557 NH1 ARG A 38 9.267 5.819 3.877 1.00 0.00 N ATOM 558 NH2 ARG A 38 10.625 4.739 5.378 1.00 0.00 N ATOM 0 H ARG A 38 4.225 5.152 2.089 1.00 0.00 H new ATOM 0 HA ARG A 38 6.928 5.872 1.485 1.00 0.00 H new ATOM 0 HB2 ARG A 38 6.868 5.151 3.622 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.413 4.206 3.373 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.212 2.725 4.023 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.777 2.386 2.360 1.00 0.00 H new ATOM 0 HD2 ARG A 38 9.011 2.545 1.972 1.00 0.00 H new ATOM 0 HD3 ARG A 38 8.717 4.273 1.968 1.00 0.00 H new ATOM 0 HE ARG A 38 9.997 2.694 4.117 1.00 0.00 H new ATOM 0 HH11 ARG A 38 8.641 5.794 3.072 1.00 0.00 H new ATOM 0 HH12 ARG A 38 9.473 6.707 4.335 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.048 3.881 5.731 1.00 0.00 H new ATOM 0 HH22 ARG A 38 10.826 5.631 5.831 1.00 0.00 H new ATOM 572 N TYR A 39 5.768 2.999 0.323 1.00 0.00 N ATOM 573 CA TYR A 39 6.001 1.961 -0.668 1.00 0.00 C ATOM 574 C TYR A 39 5.707 2.440 -2.081 1.00 0.00 C ATOM 575 O TYR A 39 6.462 2.148 -3.009 1.00 0.00 O ATOM 576 CB TYR A 39 5.160 0.720 -0.359 1.00 0.00 C ATOM 577 CG TYR A 39 5.536 -0.468 -1.213 1.00 0.00 C ATOM 578 CD1 TYR A 39 6.646 -1.244 -0.902 1.00 0.00 C ATOM 579 CD2 TYR A 39 4.798 -0.800 -2.341 1.00 0.00 C ATOM 580 CE1 TYR A 39 7.010 -2.315 -1.694 1.00 0.00 C ATOM 581 CE2 TYR A 39 5.153 -1.874 -3.135 1.00 0.00 C ATOM 582 CZ TYR A 39 6.260 -2.627 -2.807 1.00 0.00 C ATOM 583 OH TYR A 39 6.619 -3.695 -3.598 1.00 0.00 O ATOM 0 H TYR A 39 4.918 2.873 0.872 1.00 0.00 H new ATOM 0 HA TYR A 39 7.059 1.705 -0.614 1.00 0.00 H new ATOM 0 HB2 TYR A 39 5.279 0.458 0.692 1.00 0.00 H new ATOM 0 HB3 TYR A 39 4.106 0.953 -0.512 1.00 0.00 H new ATOM 0 HD1 TYR A 39 7.233 -1.006 -0.027 1.00 0.00 H new ATOM 0 HD2 TYR A 39 3.932 -0.209 -2.602 1.00 0.00 H new ATOM 0 HE1 TYR A 39 7.879 -2.905 -1.442 1.00 0.00 H new ATOM 0 HE2 TYR A 39 4.567 -2.122 -4.007 1.00 0.00 H new ATOM 0 HH TYR A 39 6.495 -4.529 -3.098 1.00 0.00 H new ATOM 593 N CYS A 40 4.614 3.171 -2.255 1.00 0.00 N ATOM 594 CA CYS A 40 4.258 3.667 -3.582 1.00 0.00 C ATOM 595 C CYS A 40 5.385 4.513 -4.156 1.00 0.00 C ATOM 596 O CYS A 40 5.674 4.440 -5.351 1.00 0.00 O ATOM 597 CB CYS A 40 2.947 4.459 -3.551 1.00 0.00 C ATOM 598 SG CYS A 40 2.354 4.983 -5.193 1.00 0.00 S ATOM 0 H CYS A 40 3.967 3.431 -1.510 1.00 0.00 H new ATOM 0 HA CYS A 40 4.107 2.804 -4.231 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.178 3.849 -3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.083 5.342 -2.927 1.00 0.00 H new ATOM 603 N ASN A 41 6.040 5.294 -3.304 1.00 0.00 N ATOM 604 CA ASN A 41 7.151 6.114 -3.756 1.00 0.00 C ATOM 605 C ASN A 41 8.347 5.230 -4.086 1.00 0.00 C ATOM 606 O ASN A 41 9.284 5.655 -4.761 1.00 0.00 O ATOM 607 CB ASN A 41 7.505 7.190 -2.715 1.00 0.00 C ATOM 608 CG ASN A 41 8.873 7.004 -2.078 1.00 0.00 C ATOM 609 OD1 ASN A 41 9.731 7.883 -2.157 1.00 0.00 O ATOM 610 ND2 ASN A 41 9.080 5.858 -1.442 1.00 0.00 N ATOM 0 H ASN A 41 5.823 5.375 -2.311 1.00 0.00 H new ATOM 0 HA ASN A 41 6.856 6.639 -4.665 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.467 8.169 -3.192 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.747 7.187 -1.932 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.979 5.678 -0.994 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.341 5.157 -1.401 1.00 0.00 H new ATOM 617 N ALA A 42 8.285 3.988 -3.626 1.00 0.00 N ATOM 618 CA ALA A 42 9.339 3.023 -3.893 1.00 0.00 C ATOM 619 C ALA A 42 8.942 2.117 -5.048 1.00 0.00 C ATOM 620 O ALA A 42 9.519 1.049 -5.254 1.00 0.00 O ATOM 621 CB ALA A 42 9.661 2.212 -2.648 1.00 0.00 C ATOM 0 H ALA A 42 7.514 3.626 -3.065 1.00 0.00 H new ATOM 0 HA ALA A 42 10.241 3.565 -4.176 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.452 1.497 -2.874 1.00 0.00 H new ATOM 0 HB2 ALA A 42 9.992 2.881 -1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.770 1.676 -2.323 1.00 0.00 H new ATOM 627 N SER A 43 7.958 2.576 -5.803 1.00 0.00 N ATOM 628 CA SER A 43 7.458 1.856 -6.962 1.00 0.00 C ATOM 629 C SER A 43 7.262 2.811 -8.140 1.00 0.00 C ATOM 630 O SER A 43 6.612 2.468 -9.127 1.00 0.00 O ATOM 631 CB SER A 43 6.139 1.155 -6.629 1.00 0.00 C ATOM 632 OG SER A 43 5.805 0.200 -7.621 1.00 0.00 O ATOM 0 H SER A 43 7.482 3.461 -5.629 1.00 0.00 H new ATOM 0 HA SER A 43 8.194 1.102 -7.241 1.00 0.00 H new ATOM 0 HB2 SER A 43 6.219 0.664 -5.659 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.341 1.893 -6.547 1.00 0.00 H new ATOM 0 HG SER A 43 5.944 0.589 -8.510 1.00 0.00 H new ATOM 638 N VAL A 44 7.834 4.011 -8.027 1.00 0.00 N ATOM 639 CA VAL A 44 7.734 5.014 -9.072 1.00 0.00 C ATOM 640 C VAL A 44 9.050 5.770 -9.218 1.00 0.00 C ATOM 641 O VAL A 44 9.098 6.991 -9.080 1.00 0.00 O ATOM 642 CB VAL A 44 6.598 6.018 -8.789 1.00 0.00 C ATOM 643 CG1 VAL A 44 6.406 6.958 -9.970 1.00 0.00 C ATOM 644 CG2 VAL A 44 5.304 5.284 -8.466 1.00 0.00 C ATOM 0 H VAL A 44 8.374 4.307 -7.214 1.00 0.00 H new ATOM 0 HA VAL A 44 7.509 4.490 -10.001 1.00 0.00 H new ATOM 0 HB VAL A 44 6.876 6.616 -7.921 1.00 0.00 H new ATOM 0 HG11 VAL A 44 5.600 7.658 -9.750 1.00 0.00 H new ATOM 0 HG12 VAL A 44 7.328 7.511 -10.149 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.152 6.379 -10.858 1.00 0.00 H new ATOM 0 HG21 VAL A 44 4.514 6.009 -8.269 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.020 4.658 -9.312 1.00 0.00 H new ATOM 0 HG23 VAL A 44 5.450 4.659 -7.585 1.00 0.00 H new