USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 493 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 30 HIS : no HE2:sc= 1.06 K(o=1.3,f=-3!) USER MOD Set 1.2: A 63 THR OG1 : rot -40:sc= 0.202 USER MOD Single : A 12 THR OG1 : rot 82:sc= 0.687 USER MOD Single : A 16 THR OG1 : rot 36:sc= 0.364 USER MOD Single : A 19 ASN : amide:sc= -0.205 K(o=-0.21,f=-3.4!) USER MOD Single : A 21 MET CE :methyl 140:sc= -1.96! (180deg=-2.66!) USER MOD Single : A 23 LYS NZ :NH3+ -179:sc= -0.477! (180deg=-0.553!) USER MOD Single : A 28 ASN : amide:sc= -0.194 X(o=-0.19,f=-0.018) USER MOD Single : A 35 HIS : no HD1:sc= -1.33 K(o=-1.3,f=-2.2!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 175:sc= 1.33 (180deg=1.21) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 52 LYS NZ :NH3+ -165:sc= 0.807 (180deg=0.558) USER MOD Single : A 54 THR OG1 : rot -170:sc=-0.00767 USER MOD Single : A 57 MET CE :methyl 158:sc= -1.06 (180deg=-2.32) USER MOD Single : A 58 SER OG : rot 148:sc= 1.43 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot 160:sc= 1.23 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 6 8.990 -8.465 6.708 1.00 0.00 N ATOM 82 CA VAL A 6 7.781 -7.723 6.650 1.00 0.00 C ATOM 83 C VAL A 6 7.319 -7.923 5.221 1.00 0.00 C ATOM 84 O VAL A 6 8.155 -7.926 4.303 1.00 0.00 O ATOM 85 CB VAL A 6 7.991 -6.212 6.951 1.00 0.00 C ATOM 86 CG1 VAL A 6 6.659 -5.533 7.214 1.00 0.00 C ATOM 87 CG2 VAL A 6 8.928 -6.002 8.130 1.00 0.00 C ATOM 0 HA VAL A 6 7.062 -8.058 7.398 1.00 0.00 H new ATOM 0 HB VAL A 6 8.452 -5.762 6.072 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.824 -4.476 7.423 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.020 -5.634 6.337 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.175 -6.001 8.071 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.051 -4.934 8.311 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.507 -6.474 9.018 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.898 -6.447 7.908 1.00 0.00 H new ATOM 97 N ILE A 7 6.050 -8.039 4.997 1.00 0.00 N ATOM 98 CA ILE A 7 5.588 -8.477 3.712 1.00 0.00 C ATOM 99 C ILE A 7 5.084 -7.317 2.898 1.00 0.00 C ATOM 100 O ILE A 7 4.338 -6.468 3.386 1.00 0.00 O ATOM 101 CB ILE A 7 4.455 -9.564 3.843 1.00 0.00 C ATOM 102 CG1 ILE A 7 4.911 -10.751 4.710 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.994 -10.069 2.481 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.748 -10.558 6.200 1.00 0.00 C ATOM 0 H ILE A 7 5.317 -7.840 5.678 1.00 0.00 H new ATOM 0 HA ILE A 7 6.440 -8.927 3.202 1.00 0.00 H new ATOM 0 HB ILE A 7 3.612 -9.076 4.332 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.350 -11.636 4.411 1.00 0.00 H new ATOM 0 HG13 ILE A 7 5.961 -10.953 4.498 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.213 -10.817 2.616 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.602 -9.236 1.898 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.837 -10.516 1.954 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.097 -11.449 6.723 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.333 -9.696 6.521 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.696 -10.390 6.432 1.00 0.00 H new ATOM 116 N GLU A 8 5.538 -7.268 1.677 1.00 0.00 N ATOM 117 CA GLU A 8 5.143 -6.260 0.756 1.00 0.00 C ATOM 118 C GLU A 8 4.134 -6.818 -0.230 1.00 0.00 C ATOM 119 O GLU A 8 4.338 -7.885 -0.818 1.00 0.00 O ATOM 120 CB GLU A 8 6.345 -5.696 0.007 1.00 0.00 C ATOM 121 CG GLU A 8 7.351 -4.949 0.871 1.00 0.00 C ATOM 122 CD GLU A 8 8.521 -4.461 0.058 1.00 0.00 C ATOM 123 OE1 GLU A 8 8.343 -3.564 -0.784 1.00 0.00 O ATOM 124 OE2 GLU A 8 9.619 -5.018 0.168 1.00 0.00 O ATOM 0 H GLU A 8 6.203 -7.941 1.296 1.00 0.00 H new ATOM 0 HA GLU A 8 4.683 -5.450 1.321 1.00 0.00 H new ATOM 0 HB2 GLU A 8 6.858 -6.516 -0.495 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.986 -5.022 -0.770 1.00 0.00 H new ATOM 0 HG2 GLU A 8 6.862 -4.102 1.351 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.707 -5.604 1.666 1.00 0.00 H new ATOM 131 N LEU A 9 3.074 -6.097 -0.382 1.00 0.00 N ATOM 132 CA LEU A 9 1.996 -6.389 -1.299 1.00 0.00 C ATOM 133 C LEU A 9 1.896 -5.207 -2.200 1.00 0.00 C ATOM 134 O LEU A 9 2.492 -4.180 -1.918 1.00 0.00 O ATOM 135 CB LEU A 9 0.644 -6.612 -0.589 1.00 0.00 C ATOM 136 CG LEU A 9 0.565 -7.760 0.429 1.00 0.00 C ATOM 137 CD1 LEU A 9 -0.851 -7.881 0.963 1.00 0.00 C ATOM 138 CD2 LEU A 9 1.004 -9.077 -0.204 1.00 0.00 C ATOM 0 H LEU A 9 2.917 -5.242 0.152 1.00 0.00 H new ATOM 0 HA LEU A 9 2.211 -7.315 -1.832 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.375 -5.688 -0.077 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.114 -6.786 -1.353 1.00 0.00 H new ATOM 0 HG LEU A 9 1.241 -7.537 1.255 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.899 -8.697 1.684 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.137 -6.949 1.450 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.535 -8.084 0.139 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.940 -9.875 0.535 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.354 -9.310 -1.047 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.033 -8.988 -0.553 1.00 0.00 H new ATOM 150 N GLU A 10 1.251 -5.335 -3.278 1.00 0.00 N ATOM 151 CA GLU A 10 1.137 -4.240 -4.181 1.00 0.00 C ATOM 152 C GLU A 10 -0.268 -3.703 -4.163 1.00 0.00 C ATOM 153 O GLU A 10 -1.137 -4.261 -3.529 1.00 0.00 O ATOM 154 CB GLU A 10 1.493 -4.642 -5.577 1.00 0.00 C ATOM 155 CG GLU A 10 2.890 -5.141 -5.786 1.00 0.00 C ATOM 156 CD GLU A 10 3.153 -5.395 -7.246 1.00 0.00 C ATOM 157 OE1 GLU A 10 2.259 -5.058 -8.095 1.00 0.00 O ATOM 158 OE2 GLU A 10 4.252 -5.865 -7.569 1.00 0.00 O ATOM 0 H GLU A 10 0.782 -6.191 -3.575 1.00 0.00 H new ATOM 0 HA GLU A 10 1.835 -3.469 -3.856 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.800 -5.420 -5.897 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.334 -3.785 -6.231 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.603 -4.410 -5.405 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.042 -6.060 -5.219 1.00 0.00 H new ATOM 165 N GLY A 11 -0.465 -2.567 -4.750 1.00 0.00 N ATOM 166 CA GLY A 11 -1.792 -2.088 -4.878 1.00 0.00 C ATOM 167 C GLY A 11 -1.880 -0.830 -5.646 1.00 0.00 C ATOM 168 O GLY A 11 -0.872 -0.153 -5.861 1.00 0.00 O ATOM 0 H GLY A 11 0.263 -1.968 -5.139 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.401 -2.849 -5.366 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.213 -1.931 -3.885 1.00 0.00 H new ATOM 172 N THR A 12 -3.053 -0.508 -6.046 1.00 0.00 N ATOM 173 CA THR A 12 -3.311 0.655 -6.831 1.00 0.00 C ATOM 174 C THR A 12 -3.858 1.743 -5.931 1.00 0.00 C ATOM 175 O THR A 12 -4.780 1.522 -5.161 1.00 0.00 O ATOM 176 CB THR A 12 -4.343 0.333 -7.900 1.00 0.00 C ATOM 177 OG1 THR A 12 -4.091 -0.998 -8.399 1.00 0.00 O ATOM 178 CG2 THR A 12 -4.259 1.333 -9.044 1.00 0.00 C ATOM 0 H THR A 12 -3.887 -1.056 -5.835 1.00 0.00 H new ATOM 0 HA THR A 12 -2.387 0.987 -7.306 1.00 0.00 H new ATOM 0 HB THR A 12 -5.341 0.391 -7.467 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.491 -1.656 -7.793 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.005 1.086 -9.799 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.446 2.337 -8.664 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.265 1.293 -9.490 1.00 0.00 H new ATOM 186 N VAL A 13 -3.291 2.900 -5.989 1.00 0.00 N ATOM 187 CA VAL A 13 -3.776 3.950 -5.155 1.00 0.00 C ATOM 188 C VAL A 13 -4.903 4.693 -5.817 1.00 0.00 C ATOM 189 O VAL A 13 -4.783 5.172 -6.944 1.00 0.00 O ATOM 190 CB VAL A 13 -2.674 4.875 -4.597 1.00 0.00 C ATOM 191 CG1 VAL A 13 -1.800 5.382 -5.688 1.00 0.00 C ATOM 192 CG2 VAL A 13 -3.262 6.029 -3.788 1.00 0.00 C ATOM 0 H VAL A 13 -2.505 3.142 -6.593 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.184 3.471 -4.265 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.062 4.280 -3.920 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.032 6.031 -5.267 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.326 4.541 -6.195 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.400 5.946 -6.403 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.455 6.658 -3.412 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.918 6.623 -4.425 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.833 5.631 -2.949 1.00 0.00 H new ATOM 202 N LEU A 14 -5.998 4.753 -5.122 1.00 0.00 N ATOM 203 CA LEU A 14 -7.200 5.338 -5.640 1.00 0.00 C ATOM 204 C LEU A 14 -7.429 6.717 -5.064 1.00 0.00 C ATOM 205 O LEU A 14 -7.924 7.596 -5.748 1.00 0.00 O ATOM 206 CB LEU A 14 -8.402 4.436 -5.334 1.00 0.00 C ATOM 207 CG LEU A 14 -8.332 2.999 -5.876 1.00 0.00 C ATOM 208 CD1 LEU A 14 -9.570 2.217 -5.470 1.00 0.00 C ATOM 209 CD2 LEU A 14 -8.172 2.990 -7.394 1.00 0.00 C ATOM 0 H LEU A 14 -6.085 4.395 -4.171 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.089 5.434 -6.720 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.527 4.388 -4.252 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.297 4.910 -5.737 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.456 2.518 -5.441 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.504 1.202 -5.862 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.638 2.182 -4.383 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.457 2.705 -5.874 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.125 1.960 -7.749 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.023 3.494 -7.853 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.253 3.510 -7.666 1.00 0.00 H new ATOM 221 N ASP A 15 -7.055 6.906 -3.813 1.00 0.00 N ATOM 222 CA ASP A 15 -7.380 8.142 -3.116 1.00 0.00 C ATOM 223 C ASP A 15 -6.208 8.685 -2.315 1.00 0.00 C ATOM 224 O ASP A 15 -5.279 7.947 -1.939 1.00 0.00 O ATOM 225 CB ASP A 15 -8.614 7.918 -2.249 1.00 0.00 C ATOM 226 CG ASP A 15 -8.990 9.063 -1.346 1.00 0.00 C ATOM 227 OD1 ASP A 15 -9.022 10.203 -1.823 1.00 0.00 O ATOM 228 OD2 ASP A 15 -9.279 8.797 -0.164 1.00 0.00 O ATOM 0 H ASP A 15 -6.531 6.228 -3.260 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.602 8.910 -3.857 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.460 7.700 -2.901 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.449 7.033 -1.635 1.00 0.00 H new ATOM 233 N THR A 16 -6.271 9.945 -2.063 1.00 0.00 N ATOM 234 CA THR A 16 -5.227 10.701 -1.416 1.00 0.00 C ATOM 235 C THR A 16 -5.687 11.232 -0.068 1.00 0.00 C ATOM 236 O THR A 16 -6.699 11.918 0.022 1.00 0.00 O ATOM 237 CB THR A 16 -4.815 11.888 -2.306 1.00 0.00 C ATOM 238 OG1 THR A 16 -5.982 12.655 -2.658 1.00 0.00 O ATOM 239 CG2 THR A 16 -4.173 11.387 -3.565 1.00 0.00 C ATOM 0 H THR A 16 -7.082 10.513 -2.308 1.00 0.00 H new ATOM 0 HA THR A 16 -4.379 10.035 -1.260 1.00 0.00 H new ATOM 0 HB THR A 16 -4.109 12.510 -1.756 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.605 12.668 -1.902 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.885 12.234 -4.188 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.287 10.803 -3.314 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.879 10.760 -4.109 1.00 0.00 H new ATOM 247 N LEU A 17 -4.934 10.952 0.960 1.00 0.00 N ATOM 248 CA LEU A 17 -5.282 11.408 2.270 1.00 0.00 C ATOM 249 C LEU A 17 -4.331 12.559 2.651 1.00 0.00 C ATOM 250 O LEU A 17 -3.201 12.631 2.158 1.00 0.00 O ATOM 251 CB LEU A 17 -5.183 10.260 3.296 1.00 0.00 C ATOM 252 CG LEU A 17 -5.968 8.956 3.006 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.854 8.001 4.178 1.00 0.00 C ATOM 254 CD2 LEU A 17 -7.429 9.245 2.687 1.00 0.00 C ATOM 0 H LEU A 17 -4.073 10.408 0.911 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.313 11.760 2.274 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.130 9.999 3.405 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.517 10.644 4.260 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.526 8.486 2.127 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.410 7.089 3.960 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.806 7.755 4.346 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.264 8.471 5.072 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.950 8.308 2.489 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.894 9.747 3.535 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.489 9.887 1.808 1.00 0.00 H new ATOM 266 N PRO A 18 -4.772 13.506 3.470 1.00 0.00 N ATOM 267 CA PRO A 18 -3.923 14.620 3.885 1.00 0.00 C ATOM 268 C PRO A 18 -2.715 14.179 4.742 1.00 0.00 C ATOM 269 O PRO A 18 -2.749 13.138 5.398 1.00 0.00 O ATOM 270 CB PRO A 18 -4.868 15.509 4.709 1.00 0.00 C ATOM 271 CG PRO A 18 -5.971 14.603 5.141 1.00 0.00 C ATOM 272 CD PRO A 18 -6.130 13.594 4.043 1.00 0.00 C ATOM 0 HA PRO A 18 -3.481 15.121 3.024 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.354 15.942 5.567 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.249 16.339 4.113 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.729 14.117 6.086 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.895 15.160 5.296 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.469 12.631 4.426 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.860 13.917 3.301 1.00 0.00 H new ATOM 280 N ASN A 19 -1.637 14.972 4.667 1.00 0.00 N ATOM 281 CA ASN A 19 -0.408 14.817 5.499 1.00 0.00 C ATOM 282 C ASN A 19 0.449 13.585 5.087 1.00 0.00 C ATOM 283 O ASN A 19 1.208 13.031 5.900 1.00 0.00 O ATOM 284 CB ASN A 19 -0.763 14.810 7.016 1.00 0.00 C ATOM 285 CG ASN A 19 0.448 14.992 7.939 1.00 0.00 C ATOM 286 OD1 ASN A 19 1.437 15.642 7.581 1.00 0.00 O ATOM 287 ND2 ASN A 19 0.375 14.441 9.129 1.00 0.00 N ATOM 0 H ASN A 19 -1.581 15.757 4.018 1.00 0.00 H new ATOM 0 HA ASN A 19 0.221 15.687 5.309 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.481 15.605 7.215 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.255 13.868 7.260 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.148 14.544 9.787 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.454 13.911 9.395 1.00 0.00 H new ATOM 294 N ALA A 20 0.357 13.223 3.795 1.00 0.00 N ATOM 295 CA ALA A 20 1.160 12.139 3.148 1.00 0.00 C ATOM 296 C ALA A 20 0.627 10.741 3.430 1.00 0.00 C ATOM 297 O ALA A 20 1.342 9.732 3.275 1.00 0.00 O ATOM 298 CB ALA A 20 2.651 12.245 3.454 1.00 0.00 C ATOM 0 H ALA A 20 -0.287 13.678 3.148 1.00 0.00 H new ATOM 0 HA ALA A 20 1.042 12.302 2.077 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.183 11.433 2.958 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.030 13.201 3.092 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.807 12.177 4.531 1.00 0.00 H new ATOM 304 N MET A 21 -0.613 10.679 3.820 1.00 0.00 N ATOM 305 CA MET A 21 -1.302 9.421 3.930 1.00 0.00 C ATOM 306 C MET A 21 -1.946 9.143 2.591 1.00 0.00 C ATOM 307 O MET A 21 -2.316 10.062 1.888 1.00 0.00 O ATOM 308 CB MET A 21 -2.385 9.454 5.019 1.00 0.00 C ATOM 309 CG MET A 21 -2.000 8.863 6.358 1.00 0.00 C ATOM 310 SD MET A 21 -0.683 9.731 7.234 1.00 0.00 S ATOM 311 CE MET A 21 -1.500 11.271 7.627 1.00 0.00 C ATOM 0 H MET A 21 -1.175 11.493 4.070 1.00 0.00 H new ATOM 0 HA MET A 21 -0.590 8.643 4.207 1.00 0.00 H new ATOM 0 HB2 MET A 21 -2.684 10.491 5.175 1.00 0.00 H new ATOM 0 HB3 MET A 21 -3.261 8.922 4.648 1.00 0.00 H new ATOM 0 HG2 MET A 21 -2.884 8.841 6.995 1.00 0.00 H new ATOM 0 HG3 MET A 21 -1.692 7.829 6.205 1.00 0.00 H new ATOM 0 HE1 MET A 21 -1.223 11.583 8.634 1.00 0.00 H new ATOM 0 HE2 MET A 21 -1.196 12.037 6.913 1.00 0.00 H new ATOM 0 HE3 MET A 21 -2.580 11.134 7.574 1.00 0.00 H new ATOM 321 N PHE A 22 -2.043 7.922 2.210 1.00 0.00 N ATOM 322 CA PHE A 22 -2.687 7.596 0.962 1.00 0.00 C ATOM 323 C PHE A 22 -3.602 6.441 1.152 1.00 0.00 C ATOM 324 O PHE A 22 -3.361 5.584 2.016 1.00 0.00 O ATOM 325 CB PHE A 22 -1.671 7.329 -0.166 1.00 0.00 C ATOM 326 CG PHE A 22 -0.937 8.568 -0.607 1.00 0.00 C ATOM 327 CD1 PHE A 22 -1.475 9.394 -1.576 1.00 0.00 C ATOM 328 CD2 PHE A 22 0.271 8.919 -0.037 1.00 0.00 C ATOM 329 CE1 PHE A 22 -0.819 10.542 -1.968 1.00 0.00 C ATOM 330 CE2 PHE A 22 0.931 10.069 -0.423 1.00 0.00 C ATOM 331 CZ PHE A 22 0.386 10.881 -1.390 1.00 0.00 C ATOM 0 H PHE A 22 -1.689 7.122 2.734 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.272 8.461 0.650 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.948 6.587 0.173 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.192 6.899 -1.021 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.420 9.137 -2.031 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.706 8.285 0.722 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.250 11.176 -2.729 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.874 10.330 0.034 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.900 11.781 -1.695 1.00 0.00 H new ATOM 341 N LYS A 23 -4.654 6.408 0.388 1.00 0.00 N ATOM 342 CA LYS A 23 -5.584 5.348 0.499 1.00 0.00 C ATOM 343 C LYS A 23 -5.470 4.523 -0.746 1.00 0.00 C ATOM 344 O LYS A 23 -5.903 4.909 -1.852 1.00 0.00 O ATOM 345 CB LYS A 23 -6.997 5.858 0.786 1.00 0.00 C ATOM 346 CG LYS A 23 -7.954 4.773 1.261 1.00 0.00 C ATOM 347 CD LYS A 23 -9.174 5.367 1.970 1.00 0.00 C ATOM 348 CE LYS A 23 -10.115 6.099 1.030 1.00 0.00 C ATOM 349 NZ LYS A 23 -10.771 5.173 0.090 1.00 0.00 N ATOM 0 H LYS A 23 -4.881 7.109 -0.317 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.358 4.715 1.357 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.945 6.641 1.543 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.400 6.315 -0.118 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.282 4.178 0.409 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.432 4.098 1.939 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.720 4.567 2.470 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.836 6.056 2.745 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.872 6.626 1.610 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.559 6.852 0.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.393 5.709 -0.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.048 4.676 -0.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.335 4.480 0.622 1.00 0.00 H new ATOM 363 N VAL A 24 -4.850 3.425 -0.564 1.00 0.00 N ATOM 364 CA VAL A 24 -4.443 2.552 -1.649 1.00 0.00 C ATOM 365 C VAL A 24 -5.276 1.294 -1.598 1.00 0.00 C ATOM 366 O VAL A 24 -5.790 0.954 -0.569 1.00 0.00 O ATOM 367 CB VAL A 24 -2.912 2.201 -1.518 1.00 0.00 C ATOM 368 CG1 VAL A 24 -2.376 1.435 -2.712 1.00 0.00 C ATOM 369 CG2 VAL A 24 -2.066 3.441 -1.236 1.00 0.00 C ATOM 0 H VAL A 24 -4.593 3.077 0.360 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.597 3.054 -2.604 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.832 1.537 -0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.317 1.223 -2.563 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.922 0.498 -2.818 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.502 2.033 -3.614 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.017 3.155 -1.153 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.184 4.155 -2.051 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.392 3.899 -0.302 1.00 0.00 H new ATOM 379 N GLU A 25 -5.498 0.704 -2.707 1.00 0.00 N ATOM 380 CA GLU A 25 -6.200 -0.529 -2.802 1.00 0.00 C ATOM 381 C GLU A 25 -5.217 -1.646 -3.045 1.00 0.00 C ATOM 382 O GLU A 25 -4.269 -1.445 -3.717 1.00 0.00 O ATOM 383 CB GLU A 25 -7.316 -0.433 -3.883 1.00 0.00 C ATOM 384 CG GLU A 25 -7.473 -1.631 -4.831 1.00 0.00 C ATOM 385 CD GLU A 25 -6.624 -1.504 -6.110 1.00 0.00 C ATOM 386 OE1 GLU A 25 -7.074 -0.825 -7.043 1.00 0.00 O ATOM 387 OE2 GLU A 25 -5.501 -2.079 -6.190 1.00 0.00 O ATOM 0 H GLU A 25 -5.189 1.071 -3.607 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.710 -0.752 -1.865 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.267 -0.276 -3.375 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.127 0.455 -4.487 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.192 -2.543 -4.304 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.522 -1.733 -5.107 1.00 0.00 H new ATOM 394 N LEU A 26 -5.360 -2.740 -2.344 1.00 0.00 N ATOM 395 CA LEU A 26 -4.595 -3.947 -2.661 1.00 0.00 C ATOM 396 C LEU A 26 -5.313 -4.662 -3.788 1.00 0.00 C ATOM 397 O LEU A 26 -6.537 -4.527 -3.902 1.00 0.00 O ATOM 398 CB LEU A 26 -4.559 -4.914 -1.467 1.00 0.00 C ATOM 399 CG LEU A 26 -3.791 -4.492 -0.227 1.00 0.00 C ATOM 400 CD1 LEU A 26 -3.979 -5.530 0.867 1.00 0.00 C ATOM 401 CD2 LEU A 26 -2.318 -4.348 -0.548 1.00 0.00 C ATOM 0 H LEU A 26 -5.993 -2.834 -1.550 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.577 -3.658 -2.922 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.588 -5.115 -1.169 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.138 -5.857 -1.815 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.172 -3.530 0.116 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.427 -5.225 1.756 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.038 -5.616 1.109 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.607 -6.494 0.521 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.778 -4.045 0.349 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.928 -5.302 -0.902 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.187 -3.593 -1.323 1.00 0.00 H new ATOM 413 N GLU A 27 -4.607 -5.506 -4.553 1.00 0.00 N ATOM 414 CA GLU A 27 -5.254 -6.282 -5.640 1.00 0.00 C ATOM 415 C GLU A 27 -6.295 -7.285 -5.106 1.00 0.00 C ATOM 416 O GLU A 27 -7.008 -7.939 -5.861 1.00 0.00 O ATOM 417 CB GLU A 27 -4.262 -6.954 -6.632 1.00 0.00 C ATOM 418 CG GLU A 27 -3.099 -7.735 -6.019 1.00 0.00 C ATOM 419 CD GLU A 27 -2.024 -6.838 -5.520 1.00 0.00 C ATOM 420 OE1 GLU A 27 -1.356 -6.164 -6.361 1.00 0.00 O ATOM 421 OE2 GLU A 27 -1.850 -6.780 -4.310 1.00 0.00 O ATOM 0 H GLU A 27 -3.606 -5.673 -4.449 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.786 -5.535 -6.229 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.827 -7.632 -7.271 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.848 -6.179 -7.277 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.468 -8.349 -5.198 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.686 -8.415 -6.765 1.00 0.00 H new ATOM 428 N ASN A 28 -6.362 -7.385 -3.790 1.00 0.00 N ATOM 429 CA ASN A 28 -7.358 -8.185 -3.091 1.00 0.00 C ATOM 430 C ASN A 28 -8.724 -7.441 -3.097 1.00 0.00 C ATOM 431 O ASN A 28 -9.743 -7.988 -2.709 1.00 0.00 O ATOM 432 CB ASN A 28 -6.884 -8.389 -1.631 1.00 0.00 C ATOM 433 CG ASN A 28 -7.822 -9.223 -0.743 1.00 0.00 C ATOM 434 OD1 ASN A 28 -7.940 -8.959 0.450 1.00 0.00 O ATOM 435 ND2 ASN A 28 -8.449 -10.244 -1.290 1.00 0.00 N ATOM 0 H ASN A 28 -5.715 -6.905 -3.164 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.478 -9.149 -3.585 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.906 -8.869 -1.648 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.750 -7.410 -1.170 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.051 -10.838 -0.719 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.333 -10.441 -2.284 1.00 0.00 H new ATOM 442 N GLY A 29 -8.722 -6.190 -3.556 1.00 0.00 N ATOM 443 CA GLY A 29 -9.949 -5.403 -3.617 1.00 0.00 C ATOM 444 C GLY A 29 -10.216 -4.666 -2.318 1.00 0.00 C ATOM 445 O GLY A 29 -11.224 -3.992 -2.161 1.00 0.00 O ATOM 0 H GLY A 29 -7.889 -5.704 -3.889 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.879 -4.685 -4.434 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.790 -6.059 -3.841 1.00 0.00 H new ATOM 449 N HIS A 30 -9.318 -4.820 -1.381 1.00 0.00 N ATOM 450 CA HIS A 30 -9.433 -4.180 -0.092 1.00 0.00 C ATOM 451 C HIS A 30 -8.644 -2.899 -0.150 1.00 0.00 C ATOM 452 O HIS A 30 -7.545 -2.891 -0.687 1.00 0.00 O ATOM 453 CB HIS A 30 -8.771 -5.050 0.954 1.00 0.00 C ATOM 454 CG HIS A 30 -9.195 -4.815 2.390 1.00 0.00 C ATOM 455 ND1 HIS A 30 -8.823 -3.711 3.139 1.00 0.00 N ATOM 456 CD2 HIS A 30 -9.944 -5.577 3.220 1.00 0.00 C ATOM 457 CE1 HIS A 30 -9.314 -3.812 4.351 1.00 0.00 C ATOM 458 NE2 HIS A 30 -10.000 -4.931 4.434 1.00 0.00 N ATOM 0 H HIS A 30 -8.482 -5.395 -1.488 1.00 0.00 H new ATOM 0 HA HIS A 30 -10.482 -4.011 0.150 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.968 -6.093 0.706 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.693 -4.904 0.888 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -8.253 -2.936 2.799 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -10.412 -6.519 2.975 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -9.178 -3.096 5.148 1.00 0.00 H new ATOM 467 N GLU A 31 -9.135 -1.867 0.443 1.00 0.00 N ATOM 468 CA GLU A 31 -8.388 -0.661 0.495 1.00 0.00 C ATOM 469 C GLU A 31 -7.666 -0.594 1.800 1.00 0.00 C ATOM 470 O GLU A 31 -8.109 -1.155 2.811 1.00 0.00 O ATOM 471 CB GLU A 31 -9.205 0.598 0.192 1.00 0.00 C ATOM 472 CG GLU A 31 -10.386 0.882 1.099 1.00 0.00 C ATOM 473 CD GLU A 31 -11.011 2.224 0.753 1.00 0.00 C ATOM 474 OE1 GLU A 31 -11.164 2.538 -0.442 1.00 0.00 O ATOM 475 OE2 GLU A 31 -11.307 3.018 1.658 1.00 0.00 O ATOM 0 H GLU A 31 -10.048 -1.834 0.897 1.00 0.00 H new ATOM 0 HA GLU A 31 -7.659 -0.683 -0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.534 1.456 0.230 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -9.573 0.526 -0.832 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.129 0.091 0.997 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.061 0.883 2.140 1.00 0.00 H new ATOM 482 N ILE A 32 -6.542 -0.021 1.751 1.00 0.00 N ATOM 483 CA ILE A 32 -5.631 0.026 2.832 1.00 0.00 C ATOM 484 C ILE A 32 -5.186 1.449 3.055 1.00 0.00 C ATOM 485 O ILE A 32 -5.190 2.272 2.122 1.00 0.00 O ATOM 486 CB ILE A 32 -4.389 -0.858 2.511 1.00 0.00 C ATOM 487 CG1 ILE A 32 -3.827 -0.471 1.149 1.00 0.00 C ATOM 488 CG2 ILE A 32 -4.783 -2.319 2.496 1.00 0.00 C ATOM 489 CD1 ILE A 32 -2.483 -1.063 0.828 1.00 0.00 C ATOM 0 H ILE A 32 -6.203 0.457 0.916 1.00 0.00 H new ATOM 0 HA ILE A 32 -6.121 -0.349 3.731 1.00 0.00 H new ATOM 0 HB ILE A 32 -3.632 -0.700 3.279 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.536 -0.777 0.379 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.751 0.615 1.099 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.908 -2.929 2.271 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -5.179 -2.599 3.472 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.545 -2.482 1.734 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -2.166 -0.731 -0.161 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.755 -0.737 1.571 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.552 -2.151 0.840 1.00 0.00 H new ATOM 501 N LEU A 33 -4.804 1.756 4.257 1.00 0.00 N ATOM 502 CA LEU A 33 -4.338 3.069 4.540 1.00 0.00 C ATOM 503 C LEU A 33 -2.843 2.994 4.600 1.00 0.00 C ATOM 504 O LEU A 33 -2.276 2.218 5.376 1.00 0.00 O ATOM 505 CB LEU A 33 -4.934 3.518 5.866 1.00 0.00 C ATOM 506 CG LEU A 33 -6.465 3.519 5.892 1.00 0.00 C ATOM 507 CD1 LEU A 33 -6.992 3.680 7.302 1.00 0.00 C ATOM 508 CD2 LEU A 33 -7.012 4.626 5.013 1.00 0.00 C ATOM 0 H LEU A 33 -4.807 1.115 5.051 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.635 3.792 3.781 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.568 2.864 6.657 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.576 4.523 6.092 1.00 0.00 H new ATOM 0 HG LEU A 33 -6.800 2.556 5.507 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.082 3.677 7.286 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.636 2.856 7.920 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.638 4.624 7.717 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.101 4.611 5.044 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.652 5.589 5.375 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.676 4.475 3.987 1.00 0.00 H new ATOM 520 N ALA A 34 -2.199 3.779 3.815 1.00 0.00 N ATOM 521 CA ALA A 34 -0.786 3.672 3.700 1.00 0.00 C ATOM 522 C ALA A 34 -0.078 4.990 3.905 1.00 0.00 C ATOM 523 O ALA A 34 -0.680 6.058 3.834 1.00 0.00 O ATOM 524 CB ALA A 34 -0.424 3.046 2.369 1.00 0.00 C ATOM 0 H ALA A 34 -2.627 4.505 3.240 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.439 3.023 4.504 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.660 2.967 2.287 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.867 2.052 2.302 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.805 3.668 1.559 1.00 0.00 H new ATOM 530 N HIS A 35 1.181 4.889 4.233 1.00 0.00 N ATOM 531 CA HIS A 35 2.062 6.005 4.420 1.00 0.00 C ATOM 532 C HIS A 35 3.166 5.902 3.418 1.00 0.00 C ATOM 533 O HIS A 35 3.625 4.809 3.143 1.00 0.00 O ATOM 534 CB HIS A 35 2.691 5.930 5.801 1.00 0.00 C ATOM 535 CG HIS A 35 1.800 6.302 6.920 1.00 0.00 C ATOM 536 ND1 HIS A 35 0.909 5.429 7.508 1.00 0.00 N ATOM 537 CD2 HIS A 35 1.668 7.469 7.571 1.00 0.00 C ATOM 538 CE1 HIS A 35 0.264 6.057 8.471 1.00 0.00 C ATOM 539 NE2 HIS A 35 0.706 7.298 8.531 1.00 0.00 N ATOM 0 H HIS A 35 1.638 3.989 4.383 1.00 0.00 H new ATOM 0 HA HIS A 35 1.504 6.934 4.308 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.049 4.913 5.965 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.564 6.582 5.821 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.219 8.376 7.374 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.498 5.627 9.104 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.385 8.012 9.184 1.00 0.00 H new ATOM 548 N VAL A 36 3.589 6.986 2.869 1.00 0.00 N ATOM 549 CA VAL A 36 4.718 6.938 1.971 1.00 0.00 C ATOM 550 C VAL A 36 6.027 6.982 2.736 1.00 0.00 C ATOM 551 O VAL A 36 6.112 7.582 3.813 1.00 0.00 O ATOM 552 CB VAL A 36 4.694 8.029 0.878 1.00 0.00 C ATOM 553 CG1 VAL A 36 3.587 7.752 -0.108 1.00 0.00 C ATOM 554 CG2 VAL A 36 4.538 9.421 1.476 1.00 0.00 C ATOM 0 H VAL A 36 3.186 7.911 3.015 1.00 0.00 H new ATOM 0 HA VAL A 36 4.637 5.984 1.451 1.00 0.00 H new ATOM 0 HB VAL A 36 5.651 8.001 0.357 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.580 8.527 -0.874 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.751 6.781 -0.576 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.629 7.747 0.412 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.525 10.161 0.676 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.604 9.474 2.035 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.373 9.625 2.146 1.00 0.00 H new ATOM 564 N SER A 37 7.016 6.285 2.217 1.00 0.00 N ATOM 565 CA SER A 37 8.338 6.275 2.795 1.00 0.00 C ATOM 566 C SER A 37 8.964 7.648 2.656 1.00 0.00 C ATOM 567 O SER A 37 8.521 8.460 1.819 1.00 0.00 O ATOM 568 CB SER A 37 9.234 5.245 2.103 1.00 0.00 C ATOM 569 OG SER A 37 9.448 5.584 0.739 1.00 0.00 O ATOM 0 H SER A 37 6.923 5.709 1.380 1.00 0.00 H new ATOM 0 HA SER A 37 8.246 6.007 3.848 1.00 0.00 H new ATOM 0 HB2 SER A 37 10.192 5.186 2.620 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.775 4.258 2.168 1.00 0.00 H new ATOM 0 HG SER A 37 10.025 4.911 0.321 1.00 0.00 H new ATOM 575 N GLY A 38 9.989 7.906 3.453 1.00 0.00 N ATOM 576 CA GLY A 38 10.710 9.163 3.401 1.00 0.00 C ATOM 577 C GLY A 38 11.214 9.527 2.001 1.00 0.00 C ATOM 578 O GLY A 38 11.448 10.697 1.734 1.00 0.00 O ATOM 0 H GLY A 38 10.342 7.251 4.151 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.060 9.960 3.762 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.560 9.113 4.082 1.00 0.00 H new ATOM 582 N LYS A 39 11.304 8.526 1.087 1.00 0.00 N ATOM 583 CA LYS A 39 11.780 8.772 -0.277 1.00 0.00 C ATOM 584 C LYS A 39 10.798 9.708 -0.971 1.00 0.00 C ATOM 585 O LYS A 39 11.163 10.719 -1.553 1.00 0.00 O ATOM 586 CB LYS A 39 11.773 7.464 -1.091 1.00 0.00 C ATOM 587 CG LYS A 39 12.519 6.278 -0.502 1.00 0.00 C ATOM 588 CD LYS A 39 12.294 5.049 -1.386 1.00 0.00 C ATOM 589 CE LYS A 39 12.918 3.789 -0.812 1.00 0.00 C ATOM 590 NZ LYS A 39 12.648 2.601 -1.677 1.00 0.00 N ATOM 0 H LYS A 39 11.054 7.556 1.278 1.00 0.00 H new ATOM 0 HA LYS A 39 12.786 9.188 -0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.736 7.168 -1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.195 7.675 -2.074 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.584 6.501 -0.434 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.169 6.080 0.511 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.223 4.892 -1.516 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.711 5.237 -2.375 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.994 3.929 -0.710 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.523 3.609 0.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.158 1.776 -1.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.627 2.403 -1.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.971 2.797 -2.646 1.00 0.00 H new ATOM 604 N ILE A 40 9.549 9.353 -0.845 1.00 0.00 N ATOM 605 CA ILE A 40 8.461 10.018 -1.511 1.00 0.00 C ATOM 606 C ILE A 40 7.897 11.141 -0.636 1.00 0.00 C ATOM 607 O ILE A 40 7.311 12.102 -1.127 1.00 0.00 O ATOM 608 CB ILE A 40 7.366 8.966 -1.844 1.00 0.00 C ATOM 609 CG1 ILE A 40 7.965 7.849 -2.721 1.00 0.00 C ATOM 610 CG2 ILE A 40 6.174 9.597 -2.533 1.00 0.00 C ATOM 611 CD1 ILE A 40 7.011 6.724 -3.047 1.00 0.00 C ATOM 0 H ILE A 40 9.251 8.572 -0.261 1.00 0.00 H new ATOM 0 HA ILE A 40 8.817 10.475 -2.434 1.00 0.00 H new ATOM 0 HB ILE A 40 7.012 8.539 -0.906 1.00 0.00 H new ATOM 0 HG12 ILE A 40 8.320 8.288 -3.653 1.00 0.00 H new ATOM 0 HG13 ILE A 40 8.835 7.434 -2.213 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.431 8.830 -2.749 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.736 10.353 -1.882 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.496 10.063 -3.464 1.00 0.00 H new ATOM 0 HD11 ILE A 40 7.518 5.985 -3.667 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.674 6.253 -2.123 1.00 0.00 H new ATOM 0 HD13 ILE A 40 6.151 7.121 -3.586 1.00 0.00 H new ATOM 623 N ARG A 41 8.089 11.011 0.655 1.00 0.00 N ATOM 624 CA ARG A 41 7.579 11.975 1.605 1.00 0.00 C ATOM 625 C ARG A 41 8.379 13.278 1.494 1.00 0.00 C ATOM 626 O ARG A 41 7.804 14.367 1.456 1.00 0.00 O ATOM 627 CB ARG A 41 7.710 11.396 3.025 1.00 0.00 C ATOM 628 CG ARG A 41 6.553 11.708 3.973 1.00 0.00 C ATOM 629 CD ARG A 41 6.385 13.188 4.287 1.00 0.00 C ATOM 630 NE ARG A 41 5.187 13.396 5.116 1.00 0.00 N ATOM 631 CZ ARG A 41 4.797 14.538 5.693 1.00 0.00 C ATOM 632 NH1 ARG A 41 5.563 15.633 5.619 1.00 0.00 N ATOM 633 NH2 ARG A 41 3.629 14.577 6.339 1.00 0.00 N ATOM 0 H ARG A 41 8.602 10.237 1.077 1.00 0.00 H new ATOM 0 HA ARG A 41 6.531 12.186 1.394 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.812 10.313 2.949 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.632 11.773 3.468 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.628 11.334 3.535 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.706 11.165 4.906 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.267 13.559 4.809 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.299 13.757 3.361 1.00 0.00 H new ATOM 0 HE ARG A 41 4.590 12.583 5.267 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.452 15.601 5.120 1.00 0.00 H new ATOM 0 HH12 ARG A 41 5.258 16.500 6.062 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.045 13.742 6.388 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.320 15.442 6.783 1.00 0.00 H new ATOM 647 N MET A 42 9.704 13.160 1.478 1.00 0.00 N ATOM 648 CA MET A 42 10.567 14.332 1.387 1.00 0.00 C ATOM 649 C MET A 42 10.619 14.892 -0.027 1.00 0.00 C ATOM 650 O MET A 42 10.412 16.092 -0.243 1.00 0.00 O ATOM 651 CB MET A 42 11.986 14.015 1.870 1.00 0.00 C ATOM 652 CG MET A 42 12.084 13.630 3.337 1.00 0.00 C ATOM 653 SD MET A 42 13.768 13.229 3.833 1.00 0.00 S ATOM 654 CE MET A 42 13.533 12.837 5.564 1.00 0.00 C ATOM 0 H MET A 42 10.200 12.270 1.527 1.00 0.00 H new ATOM 0 HA MET A 42 10.132 15.090 2.038 1.00 0.00 H new ATOM 0 HB2 MET A 42 12.388 13.201 1.267 1.00 0.00 H new ATOM 0 HB3 MET A 42 12.619 14.885 1.693 1.00 0.00 H new ATOM 0 HG2 MET A 42 11.714 14.451 3.950 1.00 0.00 H new ATOM 0 HG3 MET A 42 11.438 12.773 3.528 1.00 0.00 H new ATOM 0 HE1 MET A 42 14.491 12.568 6.009 1.00 0.00 H new ATOM 0 HE2 MET A 42 13.123 13.704 6.081 1.00 0.00 H new ATOM 0 HE3 MET A 42 12.842 11.999 5.657 1.00 0.00 H new ATOM 664 N ASN A 43 10.806 14.010 -0.993 1.00 0.00 N ATOM 665 CA ASN A 43 11.012 14.425 -2.378 1.00 0.00 C ATOM 666 C ASN A 43 9.646 14.661 -3.037 1.00 0.00 C ATOM 667 O ASN A 43 8.613 14.409 -2.430 1.00 0.00 O ATOM 668 CB ASN A 43 11.835 13.341 -3.128 1.00 0.00 C ATOM 669 CG ASN A 43 12.536 13.807 -4.418 1.00 0.00 C ATOM 670 OD1 ASN A 43 12.089 14.706 -5.114 1.00 0.00 O ATOM 671 ND2 ASN A 43 13.643 13.184 -4.738 1.00 0.00 N ATOM 0 H ASN A 43 10.820 13.000 -0.848 1.00 0.00 H new ATOM 0 HA ASN A 43 11.576 15.357 -2.419 1.00 0.00 H new ATOM 0 HB2 ASN A 43 12.591 12.949 -2.447 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.170 12.514 -3.376 1.00 0.00 H new ATOM 0 HD21 ASN A 43 14.150 13.447 -5.583 1.00 0.00 H new ATOM 0 HD22 ASN A 43 13.998 12.436 -4.142 1.00 0.00 H new ATOM 761 N LEU A 48 0.218 9.888 -6.792 1.00 0.00 N ATOM 762 CA LEU A 48 -0.976 10.368 -7.424 1.00 0.00 C ATOM 763 C LEU A 48 -1.832 9.134 -7.727 1.00 0.00 C ATOM 764 O LEU A 48 -1.266 8.089 -8.083 1.00 0.00 O ATOM 765 CB LEU A 48 -0.598 11.079 -8.739 1.00 0.00 C ATOM 766 CG LEU A 48 -1.730 11.781 -9.497 1.00 0.00 C ATOM 767 CD1 LEU A 48 -2.227 13.000 -8.729 1.00 0.00 C ATOM 768 CD2 LEU A 48 -1.277 12.169 -10.895 1.00 0.00 C ATOM 0 HA LEU A 48 -1.515 11.073 -6.791 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.171 11.819 -8.516 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.148 10.343 -9.406 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.562 11.082 -9.589 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.030 13.480 -9.288 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.600 12.688 -7.754 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.407 13.705 -8.595 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.094 12.666 -11.417 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.425 12.846 -10.827 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.986 11.274 -11.445 1.00 0.00 H new ATOM 780 N PRO A 49 -3.171 9.190 -7.500 1.00 0.00 N ATOM 781 CA PRO A 49 -4.084 8.077 -7.812 1.00 0.00 C ATOM 782 C PRO A 49 -3.898 7.537 -9.230 1.00 0.00 C ATOM 783 O PRO A 49 -3.674 8.297 -10.177 1.00 0.00 O ATOM 784 CB PRO A 49 -5.466 8.706 -7.674 1.00 0.00 C ATOM 785 CG PRO A 49 -5.281 9.760 -6.655 1.00 0.00 C ATOM 786 CD PRO A 49 -3.903 10.322 -6.901 1.00 0.00 C ATOM 0 HA PRO A 49 -3.911 7.223 -7.157 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.811 9.122 -8.620 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.208 7.973 -7.359 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -6.043 10.534 -6.748 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -5.364 9.351 -5.648 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -3.934 11.180 -7.572 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.435 10.658 -5.975 1.00 0.00 H new ATOM 794 N GLY A 50 -3.997 6.237 -9.358 1.00 0.00 N ATOM 795 CA GLY A 50 -3.813 5.587 -10.631 1.00 0.00 C ATOM 796 C GLY A 50 -2.495 4.853 -10.693 1.00 0.00 C ATOM 797 O GLY A 50 -2.297 3.989 -11.542 1.00 0.00 O ATOM 0 H GLY A 50 -4.206 5.603 -8.587 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.629 4.886 -10.804 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.855 6.329 -11.429 1.00 0.00 H new ATOM 801 N ASP A 51 -1.599 5.193 -9.789 1.00 0.00 N ATOM 802 CA ASP A 51 -0.291 4.547 -9.725 1.00 0.00 C ATOM 803 C ASP A 51 -0.417 3.259 -8.944 1.00 0.00 C ATOM 804 O ASP A 51 -1.294 3.134 -8.068 1.00 0.00 O ATOM 805 CB ASP A 51 0.712 5.436 -8.996 1.00 0.00 C ATOM 806 CG ASP A 51 2.020 5.636 -9.733 1.00 0.00 C ATOM 807 OD1 ASP A 51 2.066 6.447 -10.686 1.00 0.00 O ATOM 808 OD2 ASP A 51 3.051 5.091 -9.335 1.00 0.00 O ATOM 0 H ASP A 51 -1.747 5.915 -9.084 1.00 0.00 H new ATOM 0 HA ASP A 51 0.053 4.362 -10.742 1.00 0.00 H new ATOM 0 HB2 ASP A 51 0.255 6.410 -8.820 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.922 5.001 -8.019 1.00 0.00 H new ATOM 813 N LYS A 52 0.439 2.323 -9.223 1.00 0.00 N ATOM 814 CA LYS A 52 0.426 1.073 -8.509 1.00 0.00 C ATOM 815 C LYS A 52 1.694 1.039 -7.699 1.00 0.00 C ATOM 816 O LYS A 52 2.783 1.228 -8.237 1.00 0.00 O ATOM 817 CB LYS A 52 0.321 -0.144 -9.463 1.00 0.00 C ATOM 818 CG LYS A 52 -0.115 -1.452 -8.770 1.00 0.00 C ATOM 819 CD LYS A 52 -0.277 -2.606 -9.766 1.00 0.00 C ATOM 820 CE LYS A 52 -0.993 -3.829 -9.145 1.00 0.00 C ATOM 821 NZ LYS A 52 -0.280 -4.402 -7.988 1.00 0.00 N ATOM 0 H LYS A 52 1.159 2.397 -9.942 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.452 1.005 -7.867 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.390 0.089 -10.255 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.288 -0.303 -9.940 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.623 -1.726 -8.016 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.058 -1.289 -8.249 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.842 -2.259 -10.631 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.705 -2.909 -10.128 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.995 -3.534 -8.835 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.109 -4.599 -9.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.660 -5.347 -7.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.734 -4.477 -8.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.410 -3.786 -7.160 1.00 0.00 H new ATOM 835 N VAL A 53 1.566 0.833 -6.435 1.00 0.00 N ATOM 836 CA VAL A 53 2.685 0.926 -5.543 1.00 0.00 C ATOM 837 C VAL A 53 2.936 -0.378 -4.827 1.00 0.00 C ATOM 838 O VAL A 53 2.070 -1.260 -4.794 1.00 0.00 O ATOM 839 CB VAL A 53 2.479 2.059 -4.491 1.00 0.00 C ATOM 840 CG1 VAL A 53 2.360 3.416 -5.166 1.00 0.00 C ATOM 841 CG2 VAL A 53 1.244 1.790 -3.631 1.00 0.00 C ATOM 0 H VAL A 53 0.684 0.594 -5.982 1.00 0.00 H new ATOM 0 HA VAL A 53 3.554 1.162 -6.157 1.00 0.00 H new ATOM 0 HB VAL A 53 3.356 2.070 -3.844 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.217 4.187 -4.409 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.270 3.624 -5.728 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.507 3.411 -5.845 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.123 2.595 -2.906 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.361 1.740 -4.268 1.00 0.00 H new ATOM 0 HG23 VAL A 53 1.366 0.843 -3.105 1.00 0.00 H new ATOM 851 N THR A 54 4.112 -0.495 -4.294 1.00 0.00 N ATOM 852 CA THR A 54 4.489 -1.595 -3.479 1.00 0.00 C ATOM 853 C THR A 54 4.313 -1.124 -2.030 1.00 0.00 C ATOM 854 O THR A 54 4.825 -0.050 -1.651 1.00 0.00 O ATOM 855 CB THR A 54 5.969 -1.951 -3.722 1.00 0.00 C ATOM 856 OG1 THR A 54 6.262 -1.854 -5.133 1.00 0.00 O ATOM 857 CG2 THR A 54 6.248 -3.374 -3.266 1.00 0.00 C ATOM 0 H THR A 54 4.853 0.194 -4.421 1.00 0.00 H new ATOM 0 HA THR A 54 3.888 -2.477 -3.700 1.00 0.00 H new ATOM 0 HB THR A 54 6.593 -1.258 -3.158 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.150 -2.229 -5.309 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.297 -3.614 -3.443 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.029 -3.465 -2.202 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.618 -4.066 -3.826 1.00 0.00 H new ATOM 865 N VAL A 55 3.571 -1.859 -1.258 1.00 0.00 N ATOM 866 CA VAL A 55 3.283 -1.484 0.092 1.00 0.00 C ATOM 867 C VAL A 55 3.812 -2.533 1.076 1.00 0.00 C ATOM 868 O VAL A 55 3.527 -3.717 0.954 1.00 0.00 O ATOM 869 CB VAL A 55 1.738 -1.224 0.300 1.00 0.00 C ATOM 870 CG1 VAL A 55 0.883 -2.472 0.087 1.00 0.00 C ATOM 871 CG2 VAL A 55 1.457 -0.615 1.650 1.00 0.00 C ATOM 0 H VAL A 55 3.147 -2.740 -1.549 1.00 0.00 H new ATOM 0 HA VAL A 55 3.800 -0.546 0.296 1.00 0.00 H new ATOM 0 HB VAL A 55 1.452 -0.510 -0.472 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.167 -2.225 0.245 1.00 0.00 H new ATOM 0 HG12 VAL A 55 1.021 -2.838 -0.930 1.00 0.00 H new ATOM 0 HG13 VAL A 55 1.184 -3.245 0.794 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.385 -0.450 1.759 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.801 -1.291 2.433 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.981 0.337 1.736 1.00 0.00 H new ATOM 881 N GLU A 56 4.573 -2.089 2.033 1.00 0.00 N ATOM 882 CA GLU A 56 5.091 -2.952 3.049 1.00 0.00 C ATOM 883 C GLU A 56 4.152 -2.883 4.212 1.00 0.00 C ATOM 884 O GLU A 56 3.775 -1.786 4.652 1.00 0.00 O ATOM 885 CB GLU A 56 6.510 -2.543 3.480 1.00 0.00 C ATOM 886 CG GLU A 56 7.072 -3.443 4.565 1.00 0.00 C ATOM 887 CD GLU A 56 8.515 -3.196 4.915 1.00 0.00 C ATOM 888 OE1 GLU A 56 9.387 -3.624 4.174 1.00 0.00 O ATOM 889 OE2 GLU A 56 8.785 -2.572 5.962 1.00 0.00 O ATOM 0 H GLU A 56 4.852 -1.113 2.130 1.00 0.00 H new ATOM 0 HA GLU A 56 5.166 -3.969 2.664 1.00 0.00 H new ATOM 0 HB2 GLU A 56 7.171 -2.569 2.613 1.00 0.00 H new ATOM 0 HB3 GLU A 56 6.494 -1.514 3.839 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.470 -3.321 5.465 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.964 -4.480 4.248 1.00 0.00 H new ATOM 896 N MET A 57 3.739 -4.019 4.676 1.00 0.00 N ATOM 897 CA MET A 57 2.771 -4.099 5.720 1.00 0.00 C ATOM 898 C MET A 57 3.043 -5.230 6.658 1.00 0.00 C ATOM 899 O MET A 57 3.631 -6.256 6.288 1.00 0.00 O ATOM 900 CB MET A 57 1.353 -4.195 5.150 1.00 0.00 C ATOM 901 CG MET A 57 1.191 -5.163 4.000 1.00 0.00 C ATOM 902 SD MET A 57 -0.522 -5.316 3.460 1.00 0.00 S ATOM 903 CE MET A 57 -0.934 -3.619 3.084 1.00 0.00 C ATOM 0 H MET A 57 4.067 -4.924 4.338 1.00 0.00 H new ATOM 0 HA MET A 57 2.850 -3.177 6.296 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.675 -4.489 5.951 1.00 0.00 H new ATOM 0 HB3 MET A 57 1.043 -3.204 4.818 1.00 0.00 H new ATOM 0 HG2 MET A 57 1.804 -4.832 3.162 1.00 0.00 H new ATOM 0 HG3 MET A 57 1.563 -6.143 4.299 1.00 0.00 H new ATOM 0 HE1 MET A 57 -1.778 -3.594 2.395 1.00 0.00 H new ATOM 0 HE2 MET A 57 -1.200 -3.097 4.003 1.00 0.00 H new ATOM 0 HE3 MET A 57 -0.075 -3.129 2.624 1.00 0.00 H new ATOM 913 N SER A 58 2.633 -5.032 7.864 1.00 0.00 N ATOM 914 CA SER A 58 2.764 -5.962 8.908 1.00 0.00 C ATOM 915 C SER A 58 1.782 -7.130 8.705 1.00 0.00 C ATOM 916 O SER A 58 0.671 -6.922 8.213 1.00 0.00 O ATOM 917 CB SER A 58 2.492 -5.177 10.171 1.00 0.00 C ATOM 918 OG SER A 58 1.591 -4.118 9.867 1.00 0.00 O ATOM 0 H SER A 58 2.174 -4.168 8.153 1.00 0.00 H new ATOM 0 HA SER A 58 3.752 -6.420 8.951 1.00 0.00 H new ATOM 0 HB2 SER A 58 2.066 -5.827 10.935 1.00 0.00 H new ATOM 0 HB3 SER A 58 3.422 -4.777 10.575 1.00 0.00 H new ATOM 0 HG SER A 58 1.025 -3.936 10.646 1.00 0.00 H new ATOM 924 N PRO A 59 2.167 -8.374 9.094 1.00 0.00 N ATOM 925 CA PRO A 59 1.328 -9.574 8.883 1.00 0.00 C ATOM 926 C PRO A 59 0.045 -9.550 9.716 1.00 0.00 C ATOM 927 O PRO A 59 -0.861 -10.333 9.497 1.00 0.00 O ATOM 928 CB PRO A 59 2.221 -10.747 9.321 1.00 0.00 C ATOM 929 CG PRO A 59 3.595 -10.182 9.490 1.00 0.00 C ATOM 930 CD PRO A 59 3.437 -8.717 9.765 1.00 0.00 C ATOM 0 HA PRO A 59 0.998 -9.642 7.846 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.862 -11.183 10.253 1.00 0.00 H new ATOM 0 HB3 PRO A 59 2.215 -11.541 8.574 1.00 0.00 H new ATOM 0 HG2 PRO A 59 4.116 -10.674 10.311 1.00 0.00 H new ATOM 0 HG3 PRO A 59 4.191 -10.343 8.592 1.00 0.00 H new ATOM 0 HD2 PRO A 59 3.394 -8.512 10.835 1.00 0.00 H new ATOM 0 HD3 PRO A 59 4.271 -8.141 9.364 1.00 0.00 H new ATOM 938 N TYR A 60 0.003 -8.651 10.669 1.00 0.00 N ATOM 939 CA TYR A 60 -1.135 -8.505 11.551 1.00 0.00 C ATOM 940 C TYR A 60 -2.127 -7.488 10.965 1.00 0.00 C ATOM 941 O TYR A 60 -3.266 -7.386 11.408 1.00 0.00 O ATOM 942 CB TYR A 60 -0.635 -8.059 12.945 1.00 0.00 C ATOM 943 CG TYR A 60 -1.713 -7.891 13.999 1.00 0.00 C ATOM 944 CD1 TYR A 60 -2.284 -8.994 14.620 1.00 0.00 C ATOM 945 CD2 TYR A 60 -2.161 -6.626 14.369 1.00 0.00 C ATOM 946 CE1 TYR A 60 -3.268 -8.844 15.576 1.00 0.00 C ATOM 947 CE2 TYR A 60 -3.144 -6.468 15.322 1.00 0.00 C ATOM 948 CZ TYR A 60 -3.695 -7.579 15.924 1.00 0.00 C ATOM 949 OH TYR A 60 -4.677 -7.423 16.876 1.00 0.00 O ATOM 0 H TYR A 60 0.761 -7.995 10.858 1.00 0.00 H new ATOM 0 HA TYR A 60 -1.656 -9.457 11.651 1.00 0.00 H new ATOM 0 HB2 TYR A 60 0.089 -8.790 13.304 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -0.106 -7.112 12.837 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -1.953 -9.986 14.350 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -1.731 -5.753 13.901 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -3.702 -9.712 16.049 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -3.481 -5.479 15.596 1.00 0.00 H new ATOM 0 HH TYR A 60 -4.860 -6.469 17.004 1.00 0.00 H new ATOM 959 N ASP A 61 -1.690 -6.770 9.949 1.00 0.00 N ATOM 960 CA ASP A 61 -2.504 -5.720 9.372 1.00 0.00 C ATOM 961 C ASP A 61 -3.142 -6.116 8.066 1.00 0.00 C ATOM 962 O ASP A 61 -4.289 -6.544 8.026 1.00 0.00 O ATOM 963 CB ASP A 61 -1.718 -4.409 9.163 1.00 0.00 C ATOM 964 CG ASP A 61 -1.494 -3.606 10.417 1.00 0.00 C ATOM 965 OD1 ASP A 61 -0.626 -3.968 11.231 1.00 0.00 O ATOM 966 OD2 ASP A 61 -2.149 -2.559 10.569 1.00 0.00 O ATOM 0 H ASP A 61 -0.779 -6.894 9.508 1.00 0.00 H new ATOM 0 HA ASP A 61 -3.292 -5.552 10.106 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -0.750 -4.647 8.722 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -2.253 -3.791 8.442 1.00 0.00 H new ATOM 971 N LEU A 62 -2.382 -5.937 6.977 1.00 0.00 N ATOM 972 CA LEU A 62 -2.870 -6.101 5.588 1.00 0.00 C ATOM 973 C LEU A 62 -4.039 -5.164 5.257 1.00 0.00 C ATOM 974 O LEU A 62 -4.672 -5.265 4.210 1.00 0.00 O ATOM 975 CB LEU A 62 -3.158 -7.564 5.183 1.00 0.00 C ATOM 976 CG LEU A 62 -1.929 -8.418 4.792 1.00 0.00 C ATOM 977 CD1 LEU A 62 -1.000 -8.661 5.972 1.00 0.00 C ATOM 978 CD2 LEU A 62 -2.364 -9.736 4.173 1.00 0.00 C ATOM 0 H LEU A 62 -1.399 -5.671 7.029 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.030 -5.795 4.964 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.667 -8.055 6.012 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.852 -7.557 4.342 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.367 -7.851 4.050 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.152 -9.265 5.649 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.641 -7.706 6.355 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.541 -9.187 6.759 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -1.484 -10.320 3.906 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.966 -10.294 4.890 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.955 -9.540 3.278 1.00 0.00 H new ATOM 990 N THR A 63 -4.287 -4.233 6.142 1.00 0.00 N ATOM 991 CA THR A 63 -5.292 -3.252 5.945 1.00 0.00 C ATOM 992 C THR A 63 -4.651 -1.855 6.029 1.00 0.00 C ATOM 993 O THR A 63 -5.317 -0.823 5.865 1.00 0.00 O ATOM 994 CB THR A 63 -6.442 -3.404 6.993 1.00 0.00 C ATOM 995 OG1 THR A 63 -7.528 -2.515 6.671 1.00 0.00 O ATOM 996 CG2 THR A 63 -5.951 -3.122 8.416 1.00 0.00 C ATOM 0 H THR A 63 -3.785 -4.144 7.025 1.00 0.00 H new ATOM 0 HA THR A 63 -5.737 -3.387 4.959 1.00 0.00 H new ATOM 0 HB THR A 63 -6.789 -4.437 6.953 1.00 0.00 H new ATOM 0 HG1 THR A 63 -7.168 -1.655 6.368 1.00 0.00 H new ATOM 0 HG21 THR A 63 -6.778 -3.238 9.116 1.00 0.00 H new ATOM 0 HG22 THR A 63 -5.158 -3.824 8.673 1.00 0.00 H new ATOM 0 HG23 THR A 63 -5.567 -2.103 8.473 1.00 0.00 H new ATOM 1004 N ARG A 64 -3.351 -1.839 6.268 1.00 0.00 N ATOM 1005 CA ARG A 64 -2.604 -0.648 6.450 1.00 0.00 C ATOM 1006 C ARG A 64 -1.159 -0.952 6.080 1.00 0.00 C ATOM 1007 O ARG A 64 -0.748 -2.096 6.208 1.00 0.00 O ATOM 1008 CB ARG A 64 -2.755 -0.317 7.907 1.00 0.00 C ATOM 1009 CG ARG A 64 -2.101 0.924 8.399 1.00 0.00 C ATOM 1010 CD ARG A 64 -2.647 1.203 9.766 1.00 0.00 C ATOM 1011 NE ARG A 64 -2.383 0.096 10.714 1.00 0.00 N ATOM 1012 CZ ARG A 64 -2.359 0.150 12.049 1.00 0.00 C ATOM 1013 NH1 ARG A 64 -2.596 1.299 12.701 1.00 0.00 N ATOM 1014 NH2 ARG A 64 -2.114 -0.968 12.723 1.00 0.00 N ATOM 0 H ARG A 64 -2.789 -2.687 6.339 1.00 0.00 H new ATOM 0 HA ARG A 64 -2.933 0.191 5.837 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -3.820 -0.246 8.127 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -2.365 -1.155 8.485 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -1.019 0.800 8.435 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -2.304 1.758 7.727 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -2.204 2.121 10.151 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -3.722 1.372 9.698 1.00 0.00 H new ATOM 0 HE ARG A 64 -2.197 -0.817 10.298 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -2.799 2.150 12.177 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -2.573 1.321 13.721 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -1.950 -1.841 12.221 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -2.090 -0.954 13.743 1.00 0.00 H new ATOM 1028 N GLY A 65 -0.414 0.032 5.588 1.00 0.00 N ATOM 1029 CA GLY A 65 0.965 -0.232 5.201 1.00 0.00 C ATOM 1030 C GLY A 65 1.790 1.034 4.926 1.00 0.00 C ATOM 1031 O GLY A 65 1.409 2.155 5.332 1.00 0.00 O ATOM 0 H GLY A 65 -0.730 0.992 5.451 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.450 -0.805 5.991 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.968 -0.856 4.307 1.00 0.00 H new ATOM 1035 N ARG A 66 2.911 0.847 4.237 1.00 0.00 N ATOM 1036 CA ARG A 66 3.841 1.910 3.864 1.00 0.00 C ATOM 1037 C ARG A 66 4.333 1.680 2.420 1.00 0.00 C ATOM 1038 O ARG A 66 4.676 0.574 2.078 1.00 0.00 O ATOM 1039 CB ARG A 66 5.055 1.838 4.781 1.00 0.00 C ATOM 1040 CG ARG A 66 6.085 2.936 4.556 1.00 0.00 C ATOM 1041 CD ARG A 66 7.488 2.380 4.681 1.00 0.00 C ATOM 1042 NE ARG A 66 7.701 1.663 5.937 1.00 0.00 N ATOM 1043 CZ ARG A 66 8.230 0.433 6.001 1.00 0.00 C ATOM 1044 NH1 ARG A 66 8.754 -0.124 4.920 1.00 0.00 N ATOM 1045 NH2 ARG A 66 8.264 -0.237 7.140 1.00 0.00 N ATOM 0 H ARG A 66 3.207 -0.074 3.913 1.00 0.00 H new ATOM 0 HA ARG A 66 3.341 2.875 3.946 1.00 0.00 H new ATOM 0 HB2 ARG A 66 4.715 1.883 5.816 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.539 0.871 4.646 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.948 3.375 3.568 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.938 3.735 5.282 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.684 1.707 3.846 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.206 3.197 4.607 1.00 0.00 H new ATOM 0 HE ARG A 66 7.434 2.122 6.808 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.756 0.383 4.035 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.156 -1.060 4.972 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.884 0.181 7.989 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.670 -1.172 7.170 1.00 0.00 H new ATOM 1059 N ILE A 67 4.390 2.720 1.607 1.00 0.00 N ATOM 1060 CA ILE A 67 4.867 2.597 0.225 1.00 0.00 C ATOM 1061 C ILE A 67 6.384 2.522 0.182 1.00 0.00 C ATOM 1062 O ILE A 67 7.088 3.411 0.710 1.00 0.00 O ATOM 1063 CB ILE A 67 4.371 3.755 -0.718 1.00 0.00 C ATOM 1064 CG1 ILE A 67 2.877 3.666 -0.972 1.00 0.00 C ATOM 1065 CG2 ILE A 67 5.113 3.768 -2.052 1.00 0.00 C ATOM 1066 CD1 ILE A 67 2.009 4.108 0.172 1.00 0.00 C ATOM 0 H ILE A 67 4.113 3.665 1.873 1.00 0.00 H new ATOM 0 HA ILE A 67 4.436 1.670 -0.153 1.00 0.00 H new ATOM 0 HB ILE A 67 4.588 4.686 -0.194 1.00 0.00 H new ATOM 0 HG12 ILE A 67 2.636 4.271 -1.846 1.00 0.00 H new ATOM 0 HG13 ILE A 67 2.627 2.634 -1.220 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.737 4.584 -2.669 1.00 0.00 H new ATOM 0 HG22 ILE A 67 6.179 3.909 -1.874 1.00 0.00 H new ATOM 0 HG23 ILE A 67 4.953 2.820 -2.566 1.00 0.00 H new ATOM 0 HD11 ILE A 67 0.960 4.007 -0.107 1.00 0.00 H new ATOM 0 HD12 ILE A 67 2.214 3.488 1.045 1.00 0.00 H new ATOM 0 HD13 ILE A 67 2.223 5.150 0.409 1.00 0.00 H new ATOM 1078 N THR A 68 6.877 1.485 -0.427 1.00 0.00 N ATOM 1079 CA THR A 68 8.296 1.267 -0.544 1.00 0.00 C ATOM 1080 C THR A 68 8.813 1.594 -1.957 1.00 0.00 C ATOM 1081 O THR A 68 10.007 1.973 -2.132 1.00 0.00 O ATOM 1082 CB THR A 68 8.609 -0.201 -0.217 1.00 0.00 C ATOM 1083 OG1 THR A 68 7.690 -1.032 -0.934 1.00 0.00 O ATOM 1084 CG2 THR A 68 8.487 -0.464 1.275 1.00 0.00 C ATOM 0 H THR A 68 6.306 0.760 -0.861 1.00 0.00 H new ATOM 0 HA THR A 68 8.798 1.933 0.158 1.00 0.00 H new ATOM 0 HB THR A 68 9.634 -0.425 -0.513 1.00 0.00 H new ATOM 0 HG1 THR A 68 8.056 -1.938 -1.006 1.00 0.00 H new ATOM 0 HG21 THR A 68 8.714 -1.510 1.480 1.00 0.00 H new ATOM 0 HG22 THR A 68 9.189 0.172 1.815 1.00 0.00 H new ATOM 0 HG23 THR A 68 7.471 -0.242 1.602 1.00 0.00 H new ATOM 1092 N TYR A 69 7.920 1.516 -2.939 1.00 0.00 N ATOM 1093 CA TYR A 69 8.240 1.739 -4.332 1.00 0.00 C ATOM 1094 C TYR A 69 6.941 1.975 -5.111 1.00 0.00 C ATOM 1095 O TYR A 69 5.867 1.629 -4.626 1.00 0.00 O ATOM 1096 CB TYR A 69 8.962 0.486 -4.860 1.00 0.00 C ATOM 1097 CG TYR A 69 9.436 0.559 -6.302 1.00 0.00 C ATOM 1098 CD1 TYR A 69 10.498 1.378 -6.668 1.00 0.00 C ATOM 1099 CD2 TYR A 69 8.819 -0.195 -7.293 1.00 0.00 C ATOM 1100 CE1 TYR A 69 10.927 1.443 -7.980 1.00 0.00 C ATOM 1101 CE2 TYR A 69 9.244 -0.136 -8.604 1.00 0.00 C ATOM 1102 CZ TYR A 69 10.295 0.684 -8.944 1.00 0.00 C ATOM 1103 OH TYR A 69 10.715 0.751 -10.253 1.00 0.00 O ATOM 0 H TYR A 69 6.938 1.292 -2.779 1.00 0.00 H new ATOM 0 HA TYR A 69 8.882 2.611 -4.452 1.00 0.00 H new ATOM 0 HB2 TYR A 69 9.824 0.290 -4.223 1.00 0.00 H new ATOM 0 HB3 TYR A 69 8.291 -0.367 -4.760 1.00 0.00 H new ATOM 0 HD1 TYR A 69 10.995 1.972 -5.916 1.00 0.00 H new ATOM 0 HD2 TYR A 69 7.992 -0.839 -7.032 1.00 0.00 H new ATOM 0 HE1 TYR A 69 11.753 2.085 -8.250 1.00 0.00 H new ATOM 0 HE2 TYR A 69 8.754 -0.731 -9.360 1.00 0.00 H new ATOM 0 HH TYR A 69 10.166 0.155 -10.804 1.00 0.00 H new ATOM 1113 N ARG A 70 7.038 2.590 -6.278 1.00 0.00 N ATOM 1114 CA ARG A 70 5.892 2.812 -7.139 1.00 0.00 C ATOM 1115 C ARG A 70 6.244 2.352 -8.545 1.00 0.00 C ATOM 1116 O ARG A 70 7.370 2.567 -9.006 1.00 0.00 O ATOM 1117 CB ARG A 70 5.443 4.288 -7.138 1.00 0.00 C ATOM 1118 CG ARG A 70 6.460 5.270 -7.701 1.00 0.00 C ATOM 1119 CD ARG A 70 5.989 6.712 -7.577 1.00 0.00 C ATOM 1120 NE ARG A 70 4.738 7.004 -8.319 1.00 0.00 N ATOM 1121 CZ ARG A 70 4.198 8.233 -8.424 1.00 0.00 C ATOM 1122 NH1 ARG A 70 4.722 9.244 -7.740 1.00 0.00 N ATOM 1123 NH2 ARG A 70 3.121 8.444 -9.190 1.00 0.00 N ATOM 0 H ARG A 70 7.915 2.949 -6.654 1.00 0.00 H new ATOM 0 HA ARG A 70 5.050 2.234 -6.758 1.00 0.00 H new ATOM 0 HB2 ARG A 70 4.522 4.372 -7.714 1.00 0.00 H new ATOM 0 HB3 ARG A 70 5.207 4.580 -6.115 1.00 0.00 H new ATOM 0 HG2 ARG A 70 7.408 5.152 -7.176 1.00 0.00 H new ATOM 0 HG3 ARG A 70 6.646 5.038 -8.750 1.00 0.00 H new ATOM 0 HD2 ARG A 70 5.837 6.944 -6.523 1.00 0.00 H new ATOM 0 HD3 ARG A 70 6.777 7.373 -7.939 1.00 0.00 H new ATOM 0 HE ARG A 70 4.259 6.228 -8.776 1.00 0.00 H new ATOM 0 HH11 ARG A 70 5.530 9.088 -7.138 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.316 10.177 -7.817 1.00 0.00 H new ATOM 0 HH21 ARG A 70 2.700 7.669 -9.702 1.00 0.00 H new ATOM 0 HH22 ARG A 70 2.721 9.380 -9.261 1.00 0.00 H new