USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 509 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 33 ASN :FLIP amide:sc= 0.611 F(o=-1.8,f=1.8) USER MOD Set 1.2: A 34 CYS SG : rot 63:sc= 1.17 USER MOD Set 2.1: A 31 THR OG1 : rot 32:sc= -1.81! USER MOD Set 2.2: A 37 GLN : amide:sc= -0.207 K(o=-2,f=-4.2!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 22 ASN : amide:sc= -1.51 X(o=-1.5,f=-1.7) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 0.963 (180deg=0.905) USER MOD Single : A 30 ASN : amide:sc= -0.0539 X(o=-0.054,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 173:sc= 1.11 (180deg=1.07) USER MOD Single : A 44 ASN : amide:sc=-0.00657 K(o=-0.0066,f=-0.88) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.248 F(o=-0.82,f=-0.25) USER MOD Single : A 46 ASN : amide:sc= -0.106 X(o=-0.11,f=-0.14) USER MOD Single : A 48 GLN : amide:sc=-0.00457 K(o=-0.0046,f=-0.87) USER MOD Single : A 54 LYS NZ :NH3+ 167:sc= -0.0305 (180deg=-0.283) USER MOD Single : A 56 LYS NZ :NH3+ -153:sc= 1.13 (180deg=1.03) USER MOD Single : A 59 GLN :FLIP amide:sc= -0.0849 F(o=-2.1!,f=-0.085) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 LYS NZ :NH3+ -169:sc= -0.0231 (180deg=-0.188) USER MOD ----------------------------------------------------------------- ATOM 165 N CYS A 11 -5.466 -6.340 1.346 1.00 23.32 N ATOM 166 CA CYS A 11 -6.008 -5.344 0.480 1.00 41.12 C ATOM 167 C CYS A 11 -6.378 -5.976 -0.824 1.00 1.01 C ATOM 168 O CYS A 11 -5.511 -6.452 -1.552 1.00 43.12 O ATOM 169 CB CYS A 11 -5.021 -4.202 0.241 1.00 23.35 C ATOM 170 SG CYS A 11 -4.618 -3.217 1.719 1.00 35.35 S ATOM 0 HA CYS A 11 -6.891 -4.920 0.958 1.00 41.12 H new ATOM 0 HB2 CYS A 11 -4.098 -4.617 -0.164 1.00 23.35 H new ATOM 0 HB3 CYS A 11 -5.433 -3.538 -0.519 1.00 23.35 H new ATOM 175 N ARG A 12 -7.651 -6.044 -1.092 1.00 53.43 N ATOM 176 CA ARG A 12 -8.125 -6.552 -2.361 1.00 13.34 C ATOM 177 C ARG A 12 -8.203 -5.394 -3.337 1.00 23.35 C ATOM 178 O ARG A 12 -8.120 -5.567 -4.551 1.00 1.44 O ATOM 179 CB ARG A 12 -9.498 -7.202 -2.199 1.00 14.42 C ATOM 180 CG ARG A 12 -10.044 -7.830 -3.473 1.00 75.50 C ATOM 181 CD ARG A 12 -11.414 -8.407 -3.234 1.00 70.35 C ATOM 182 NE ARG A 12 -11.967 -9.056 -4.421 1.00 11.05 N ATOM 183 CZ ARG A 12 -13.129 -9.699 -4.448 1.00 34.31 C ATOM 184 NH1 ARG A 12 -13.873 -9.756 -3.359 1.00 41.13 N ATOM 185 NH2 ARG A 12 -13.544 -10.266 -5.570 1.00 51.13 N ATOM 0 H ARG A 12 -8.388 -5.754 -0.449 1.00 53.43 H new ATOM 0 HA ARG A 12 -7.439 -7.312 -2.735 1.00 13.34 H new ATOM 0 HB2 ARG A 12 -9.436 -7.969 -1.427 1.00 14.42 H new ATOM 0 HB3 ARG A 12 -10.204 -6.450 -1.846 1.00 14.42 H new ATOM 0 HG2 ARG A 12 -10.092 -7.080 -4.263 1.00 75.50 H new ATOM 0 HG3 ARG A 12 -9.369 -8.613 -3.817 1.00 75.50 H new ATOM 0 HD2 ARG A 12 -11.362 -9.130 -2.420 1.00 70.35 H new ATOM 0 HD3 ARG A 12 -12.087 -7.613 -2.912 1.00 70.35 H new ATOM 0 HE ARG A 12 -11.426 -9.012 -5.284 1.00 11.05 H new ATOM 0 HH11 ARG A 12 -13.555 -9.307 -2.500 1.00 41.13 H new ATOM 0 HH12 ARG A 12 -14.766 -10.249 -3.377 1.00 41.13 H new ATOM 0 HH21 ARG A 12 -12.972 -10.209 -6.412 1.00 51.13 H new ATOM 0 HH22 ARG A 12 -14.436 -10.760 -5.592 1.00 51.13 H new ATOM 199 N PHE A 13 -8.350 -4.214 -2.790 1.00 25.33 N ATOM 200 CA PHE A 13 -8.421 -3.014 -3.571 1.00 23.11 C ATOM 201 C PHE A 13 -7.108 -2.278 -3.452 1.00 52.43 C ATOM 202 O PHE A 13 -6.460 -2.326 -2.405 1.00 12.12 O ATOM 203 CB PHE A 13 -9.580 -2.132 -3.101 1.00 63.14 C ATOM 204 CG PHE A 13 -10.919 -2.813 -3.178 1.00 11.24 C ATOM 205 CD1 PHE A 13 -11.617 -2.863 -4.371 1.00 44.01 C ATOM 206 CD2 PHE A 13 -11.475 -3.407 -2.057 1.00 20.54 C ATOM 207 CE1 PHE A 13 -12.843 -3.491 -4.443 1.00 21.32 C ATOM 208 CE2 PHE A 13 -12.699 -4.035 -2.126 1.00 54.03 C ATOM 209 CZ PHE A 13 -13.385 -4.079 -3.320 1.00 23.13 C ATOM 0 H PHE A 13 -8.424 -4.062 -1.784 1.00 25.33 H new ATOM 0 HA PHE A 13 -8.603 -3.268 -4.615 1.00 23.11 H new ATOM 0 HB2 PHE A 13 -9.397 -1.822 -2.072 1.00 63.14 H new ATOM 0 HB3 PHE A 13 -9.606 -1.226 -3.707 1.00 63.14 H new ATOM 0 HD1 PHE A 13 -11.198 -2.406 -5.255 1.00 44.01 H new ATOM 0 HD2 PHE A 13 -10.943 -3.377 -1.118 1.00 20.54 H new ATOM 0 HE1 PHE A 13 -13.379 -3.522 -5.380 1.00 21.32 H new ATOM 0 HE2 PHE A 13 -13.121 -4.493 -1.244 1.00 54.03 H new ATOM 0 HZ PHE A 13 -14.344 -4.572 -3.376 1.00 23.13 H new ATOM 219 N PHE A 14 -6.712 -1.638 -4.514 1.00 24.24 N ATOM 220 CA PHE A 14 -5.467 -0.923 -4.573 1.00 62.51 C ATOM 221 C PHE A 14 -5.618 0.393 -5.289 1.00 70.31 C ATOM 222 O PHE A 14 -6.278 0.478 -6.331 1.00 33.33 O ATOM 223 CB PHE A 14 -4.402 -1.736 -5.286 1.00 20.12 C ATOM 224 CG PHE A 14 -3.960 -2.954 -4.566 1.00 61.45 C ATOM 225 CD1 PHE A 14 -3.185 -2.828 -3.446 1.00 22.54 C ATOM 226 CD2 PHE A 14 -4.300 -4.217 -5.009 1.00 52.44 C ATOM 227 CE1 PHE A 14 -2.742 -3.922 -2.770 1.00 24.52 C ATOM 228 CE2 PHE A 14 -3.858 -5.333 -4.335 1.00 4.34 C ATOM 229 CZ PHE A 14 -3.072 -5.186 -3.210 1.00 13.02 C ATOM 0 H PHE A 14 -7.253 -1.597 -5.378 1.00 24.24 H new ATOM 0 HA PHE A 14 -5.165 -0.741 -3.542 1.00 62.51 H new ATOM 0 HB2 PHE A 14 -4.783 -2.028 -6.264 1.00 20.12 H new ATOM 0 HB3 PHE A 14 -3.535 -1.099 -5.459 1.00 20.12 H new ATOM 0 HD1 PHE A 14 -2.920 -1.843 -3.092 1.00 22.54 H new ATOM 0 HD2 PHE A 14 -4.916 -4.330 -5.889 1.00 52.44 H new ATOM 0 HE1 PHE A 14 -2.131 -3.800 -1.888 1.00 24.52 H new ATOM 0 HE2 PHE A 14 -4.125 -6.319 -4.685 1.00 4.34 H new ATOM 0 HZ PHE A 14 -2.718 -6.056 -2.678 1.00 13.02 H new ATOM 239 N GLU A 15 -5.001 1.397 -4.746 1.00 53.33 N ATOM 240 CA GLU A 15 -4.985 2.703 -5.307 1.00 12.34 C ATOM 241 C GLU A 15 -3.651 2.934 -6.016 1.00 11.15 C ATOM 242 O GLU A 15 -2.584 2.678 -5.458 1.00 10.12 O ATOM 243 CB GLU A 15 -5.194 3.742 -4.200 1.00 42.13 C ATOM 244 CG GLU A 15 -5.209 5.170 -4.690 1.00 52.10 C ATOM 245 CD GLU A 15 -6.247 5.387 -5.729 1.00 64.40 C ATOM 246 OE1 GLU A 15 -5.950 5.171 -6.920 1.00 50.33 O ATOM 247 OE2 GLU A 15 -7.376 5.771 -5.378 1.00 64.01 O ATOM 0 H GLU A 15 -4.480 1.322 -3.872 1.00 53.33 H new ATOM 0 HA GLU A 15 -5.792 2.803 -6.033 1.00 12.34 H new ATOM 0 HB2 GLU A 15 -6.136 3.533 -3.694 1.00 42.13 H new ATOM 0 HB3 GLU A 15 -4.402 3.632 -3.459 1.00 42.13 H new ATOM 0 HG2 GLU A 15 -5.390 5.840 -3.850 1.00 52.10 H new ATOM 0 HG3 GLU A 15 -4.230 5.425 -5.096 1.00 52.10 H new ATOM 254 N SER A 16 -3.721 3.406 -7.234 1.00 31.03 N ATOM 255 CA SER A 16 -2.535 3.656 -8.020 1.00 14.00 C ATOM 256 C SER A 16 -2.319 5.164 -8.158 1.00 31.20 C ATOM 257 O SER A 16 -1.325 5.615 -8.718 1.00 3.00 O ATOM 258 CB SER A 16 -2.688 3.019 -9.407 1.00 44.33 C ATOM 259 OG SER A 16 -3.039 1.636 -9.297 1.00 40.44 O ATOM 0 H SER A 16 -4.596 3.628 -7.709 1.00 31.03 H new ATOM 0 HA SER A 16 -1.672 3.216 -7.521 1.00 14.00 H new ATOM 0 HB2 SER A 16 -3.454 3.549 -9.973 1.00 44.33 H new ATOM 0 HB3 SER A 16 -1.755 3.119 -9.962 1.00 44.33 H new ATOM 0 HG SER A 16 -3.133 1.250 -10.193 1.00 40.44 H new ATOM 265 N HIS A 17 -3.262 5.944 -7.626 1.00 22.15 N ATOM 266 CA HIS A 17 -3.200 7.410 -7.722 1.00 44.34 C ATOM 267 C HIS A 17 -2.468 8.003 -6.523 1.00 62.23 C ATOM 268 O HIS A 17 -2.452 9.230 -6.334 1.00 41.41 O ATOM 269 CB HIS A 17 -4.618 8.024 -7.807 1.00 75.23 C ATOM 270 CG HIS A 17 -5.466 7.493 -8.926 1.00 31.40 C ATOM 271 ND1 HIS A 17 -6.831 7.372 -8.842 1.00 42.11 N ATOM 272 CD2 HIS A 17 -5.132 7.041 -10.151 1.00 20.11 C ATOM 273 CE1 HIS A 17 -7.301 6.871 -9.956 1.00 73.24 C ATOM 274 NE2 HIS A 17 -6.290 6.659 -10.774 1.00 63.41 N ATOM 0 H HIS A 17 -4.077 5.590 -7.125 1.00 22.15 H new ATOM 0 HA HIS A 17 -2.653 7.652 -8.633 1.00 44.34 H new ATOM 0 HB2 HIS A 17 -5.133 7.846 -6.863 1.00 75.23 H new ATOM 0 HB3 HIS A 17 -4.525 9.104 -7.921 1.00 75.23 H new ATOM 0 HD2 HIS A 17 -4.136 6.990 -10.565 1.00 20.11 H new ATOM 0 HE1 HIS A 17 -8.340 6.666 -10.168 1.00 73.24 H new ATOM 0 HE2 HIS A 17 -6.359 6.274 -11.716 1.00 63.41 H new ATOM 283 N VAL A 18 -1.861 7.142 -5.728 1.00 62.33 N ATOM 284 CA VAL A 18 -1.140 7.546 -4.542 1.00 35.00 C ATOM 285 C VAL A 18 0.139 8.301 -4.905 1.00 53.04 C ATOM 286 O VAL A 18 0.928 7.848 -5.746 1.00 11.32 O ATOM 287 CB VAL A 18 -0.770 6.323 -3.673 1.00 31.44 C ATOM 288 CG1 VAL A 18 -0.069 6.755 -2.409 1.00 2.10 C ATOM 289 CG2 VAL A 18 -1.998 5.507 -3.342 1.00 32.02 C ATOM 0 H VAL A 18 -1.856 6.135 -5.891 1.00 62.33 H new ATOM 0 HA VAL A 18 -1.799 8.205 -3.976 1.00 35.00 H new ATOM 0 HB VAL A 18 -0.087 5.698 -4.248 1.00 31.44 H new ATOM 0 HG11 VAL A 18 0.182 5.877 -1.814 1.00 2.10 H new ATOM 0 HG12 VAL A 18 0.844 7.293 -2.665 1.00 2.10 H new ATOM 0 HG13 VAL A 18 -0.725 7.408 -1.834 1.00 2.10 H new ATOM 0 HG21 VAL A 18 -1.712 4.652 -2.730 1.00 32.02 H new ATOM 0 HG22 VAL A 18 -2.708 6.125 -2.793 1.00 32.02 H new ATOM 0 HG23 VAL A 18 -2.460 5.155 -4.264 1.00 32.02 H new ATOM 299 N ALA A 19 0.319 9.443 -4.296 1.00 32.22 N ATOM 300 CA ALA A 19 1.507 10.244 -4.483 1.00 23.23 C ATOM 301 C ALA A 19 2.291 10.250 -3.191 1.00 52.44 C ATOM 302 O ALA A 19 1.709 10.491 -2.129 1.00 11.20 O ATOM 303 CB ALA A 19 1.127 11.664 -4.852 1.00 33.21 C ATOM 0 H ALA A 19 -0.358 9.850 -3.650 1.00 32.22 H new ATOM 0 HA ALA A 19 2.109 9.824 -5.288 1.00 23.23 H new ATOM 0 HB1 ALA A 19 2.030 12.258 -4.990 1.00 33.21 H new ATOM 0 HB2 ALA A 19 0.551 11.658 -5.778 1.00 33.21 H new ATOM 0 HB3 ALA A 19 0.526 12.099 -4.054 1.00 33.21 H new ATOM 309 N ARG A 20 3.595 10.009 -3.271 1.00 43.10 N ATOM 310 CA ARG A 20 4.452 9.942 -2.069 1.00 54.43 C ATOM 311 C ARG A 20 4.391 11.242 -1.273 1.00 71.53 C ATOM 312 O ARG A 20 4.440 11.229 -0.045 1.00 31.02 O ATOM 313 CB ARG A 20 5.901 9.610 -2.443 1.00 41.42 C ATOM 314 CG ARG A 20 6.861 9.541 -1.261 1.00 0.24 C ATOM 315 CD ARG A 20 8.268 9.273 -1.732 1.00 30.42 C ATOM 316 NE ARG A 20 9.230 9.250 -0.633 1.00 2.14 N ATOM 317 CZ ARG A 20 10.526 8.948 -0.766 1.00 44.12 C ATOM 318 NH1 ARG A 20 11.032 8.674 -1.972 1.00 70.11 N ATOM 319 NH2 ARG A 20 11.309 8.928 0.307 1.00 11.02 N ATOM 0 H ARG A 20 4.091 9.856 -4.149 1.00 43.10 H new ATOM 0 HA ARG A 20 4.069 9.140 -1.438 1.00 54.43 H new ATOM 0 HB2 ARG A 20 5.918 8.653 -2.964 1.00 41.42 H new ATOM 0 HB3 ARG A 20 6.263 10.362 -3.145 1.00 41.42 H new ATOM 0 HG2 ARG A 20 6.830 10.479 -0.706 1.00 0.24 H new ATOM 0 HG3 ARG A 20 6.546 8.754 -0.575 1.00 0.24 H new ATOM 0 HD2 ARG A 20 8.297 8.318 -2.256 1.00 30.42 H new ATOM 0 HD3 ARG A 20 8.560 10.039 -2.450 1.00 30.42 H new ATOM 0 HE ARG A 20 8.890 9.480 0.301 1.00 2.14 H new ATOM 0 HH11 ARG A 20 10.429 8.695 -2.795 1.00 70.11 H new ATOM 0 HH12 ARG A 20 12.021 8.444 -2.070 1.00 70.11 H new ATOM 0 HH21 ARG A 20 10.921 9.142 1.226 1.00 11.02 H new ATOM 0 HH22 ARG A 20 12.298 8.698 0.212 1.00 11.02 H new ATOM 333 N ALA A 21 4.239 12.346 -1.985 1.00 22.22 N ATOM 334 CA ALA A 21 4.142 13.672 -1.389 1.00 32.21 C ATOM 335 C ALA A 21 2.966 13.786 -0.415 1.00 21.01 C ATOM 336 O ALA A 21 3.005 14.579 0.527 1.00 21.30 O ATOM 337 CB ALA A 21 4.015 14.725 -2.480 1.00 64.30 C ATOM 0 H ALA A 21 4.179 12.349 -3.003 1.00 22.22 H new ATOM 0 HA ALA A 21 5.056 13.839 -0.819 1.00 32.21 H new ATOM 0 HB1 ALA A 21 3.943 15.713 -2.025 1.00 64.30 H new ATOM 0 HB2 ALA A 21 4.891 14.686 -3.127 1.00 64.30 H new ATOM 0 HB3 ALA A 21 3.119 14.531 -3.070 1.00 64.30 H new ATOM 343 N ASN A 22 1.926 12.987 -0.628 1.00 42.23 N ATOM 344 CA ASN A 22 0.745 13.073 0.219 1.00 73.23 C ATOM 345 C ASN A 22 0.783 11.943 1.254 1.00 53.40 C ATOM 346 O ASN A 22 0.012 11.932 2.221 1.00 70.30 O ATOM 347 CB ASN A 22 -0.539 12.962 -0.630 1.00 52.41 C ATOM 348 CG ASN A 22 -1.782 13.578 0.024 1.00 11.20 C ATOM 349 OD1 ASN A 22 -2.667 14.068 -0.666 1.00 4.12 O ATOM 350 ND2 ASN A 22 -1.869 13.559 1.329 1.00 72.13 N ATOM 0 H ASN A 22 1.877 12.285 -1.366 1.00 42.23 H new ATOM 0 HA ASN A 22 0.741 14.038 0.726 1.00 73.23 H new ATOM 0 HB2 ASN A 22 -0.369 13.449 -1.590 1.00 52.41 H new ATOM 0 HB3 ASN A 22 -0.735 11.910 -0.836 1.00 52.41 H new ATOM 0 HD21 ASN A 22 -2.686 13.958 1.792 1.00 72.13 H new ATOM 0 HD22 ASN A 22 -1.120 13.146 1.884 1.00 72.13 H new ATOM 357 N VAL A 23 1.670 11.005 1.052 1.00 31.50 N ATOM 358 CA VAL A 23 1.799 9.877 1.957 1.00 32.12 C ATOM 359 C VAL A 23 2.546 10.305 3.200 1.00 44.23 C ATOM 360 O VAL A 23 3.650 10.832 3.115 1.00 70.02 O ATOM 361 CB VAL A 23 2.541 8.686 1.298 1.00 11.21 C ATOM 362 CG1 VAL A 23 2.648 7.515 2.257 1.00 10.32 C ATOM 363 CG2 VAL A 23 1.839 8.258 0.041 1.00 24.52 C ATOM 0 H VAL A 23 2.320 10.994 0.266 1.00 31.50 H new ATOM 0 HA VAL A 23 0.793 9.545 2.215 1.00 32.12 H new ATOM 0 HB VAL A 23 3.548 9.018 1.045 1.00 11.21 H new ATOM 0 HG11 VAL A 23 3.173 6.693 1.770 1.00 10.32 H new ATOM 0 HG12 VAL A 23 3.200 7.822 3.146 1.00 10.32 H new ATOM 0 HG13 VAL A 23 1.649 7.188 2.545 1.00 10.32 H new ATOM 0 HG21 VAL A 23 2.374 7.421 -0.408 1.00 24.52 H new ATOM 0 HG22 VAL A 23 0.820 7.952 0.279 1.00 24.52 H new ATOM 0 HG23 VAL A 23 1.812 9.090 -0.662 1.00 24.52 H new ATOM 373 N LYS A 24 1.931 10.113 4.340 1.00 4.23 N ATOM 374 CA LYS A 24 2.552 10.457 5.593 1.00 34.23 C ATOM 375 C LYS A 24 3.469 9.320 6.002 1.00 2.01 C ATOM 376 O LYS A 24 4.660 9.510 6.259 1.00 42.54 O ATOM 377 CB LYS A 24 1.463 10.656 6.640 1.00 62.31 C ATOM 378 CG LYS A 24 1.894 11.222 7.900 1.00 5.23 C ATOM 379 CD LYS A 24 0.676 11.553 8.704 1.00 44.05 C ATOM 380 CE LYS A 24 1.076 12.256 9.906 1.00 42.04 C ATOM 381 NZ LYS A 24 -0.071 12.573 10.783 1.00 54.51 N ATOM 0 H LYS A 24 0.995 9.718 4.425 1.00 4.23 H new ATOM 0 HA LYS A 24 3.132 11.375 5.500 1.00 34.23 H new ATOM 0 HB2 LYS A 24 0.694 11.302 6.218 1.00 62.31 H new ATOM 0 HB3 LYS A 24 0.996 9.691 6.838 1.00 62.31 H new ATOM 0 HG2 LYS A 24 2.525 10.515 8.439 1.00 5.23 H new ATOM 0 HG3 LYS A 24 2.492 12.117 7.730 1.00 5.23 H new ATOM 0 HD2 LYS A 24 -0.005 12.169 8.117 1.00 44.05 H new ATOM 0 HD3 LYS A 24 0.138 10.641 8.963 1.00 44.05 H new ATOM 0 HE2 LYS A 24 1.794 11.648 10.457 1.00 42.04 H new ATOM 0 HE3 LYS A 24 1.585 13.180 9.631 1.00 42.04 H new ATOM 0 HZ1 LYS A 24 0.267 13.075 11.629 1.00 54.51 H new ATOM 0 HZ2 LYS A 24 -0.745 13.175 10.269 1.00 54.51 H new ATOM 0 HZ3 LYS A 24 -0.543 11.692 11.069 1.00 54.51 H new ATOM 395 N ARG A 25 2.898 8.153 6.034 1.00 12.24 N ATOM 396 CA ARG A 25 3.602 6.941 6.376 1.00 72.34 C ATOM 397 C ARG A 25 3.016 5.822 5.558 1.00 25.04 C ATOM 398 O ARG A 25 1.807 5.855 5.249 1.00 53.41 O ATOM 399 CB ARG A 25 3.411 6.638 7.865 1.00 13.34 C ATOM 400 CG ARG A 25 4.191 5.435 8.384 1.00 22.33 C ATOM 401 CD ARG A 25 3.956 5.236 9.871 1.00 31.55 C ATOM 402 NE ARG A 25 4.320 6.433 10.648 1.00 70.31 N ATOM 403 CZ ARG A 25 4.208 6.559 11.976 1.00 51.34 C ATOM 404 NH1 ARG A 25 3.813 5.525 12.713 1.00 1.23 N ATOM 405 NH2 ARG A 25 4.517 7.722 12.562 1.00 33.23 N ATOM 0 H ARG A 25 1.911 8.008 5.820 1.00 12.24 H new ATOM 0 HA ARG A 25 4.667 7.049 6.172 1.00 72.34 H new ATOM 0 HB2 ARG A 25 3.704 7.517 8.439 1.00 13.34 H new ATOM 0 HB3 ARG A 25 2.350 6.473 8.053 1.00 13.34 H new ATOM 0 HG2 ARG A 25 3.889 4.539 7.841 1.00 22.33 H new ATOM 0 HG3 ARG A 25 5.255 5.578 8.196 1.00 22.33 H new ATOM 0 HD2 ARG A 25 2.907 4.996 10.044 1.00 31.55 H new ATOM 0 HD3 ARG A 25 4.540 4.385 10.220 1.00 31.55 H new ATOM 0 HE ARG A 25 4.688 7.232 10.132 1.00 70.31 H new ATOM 0 HH11 ARG A 25 3.595 4.634 12.267 1.00 1.23 H new ATOM 0 HH12 ARG A 25 3.728 5.623 13.725 1.00 1.23 H new ATOM 0 HH21 ARG A 25 4.837 8.509 11.997 1.00 33.23 H new ATOM 0 HH22 ARG A 25 4.433 7.822 13.574 1.00 33.23 H new ATOM 419 N LEU A 26 3.826 4.855 5.183 1.00 41.34 N ATOM 420 CA LEU A 26 3.323 3.738 4.454 1.00 42.44 C ATOM 421 C LEU A 26 4.049 2.486 4.851 1.00 2.14 C ATOM 422 O LEU A 26 5.141 2.547 5.425 1.00 51.12 O ATOM 423 CB LEU A 26 3.358 3.924 2.927 1.00 41.33 C ATOM 424 CG LEU A 26 4.684 3.870 2.177 1.00 53.44 C ATOM 425 CD1 LEU A 26 4.362 3.845 0.723 1.00 3.41 C ATOM 426 CD2 LEU A 26 5.572 5.066 2.459 1.00 10.13 C ATOM 0 H LEU A 26 4.827 4.830 5.375 1.00 41.34 H new ATOM 0 HA LEU A 26 2.269 3.652 4.719 1.00 42.44 H new ATOM 0 HB2 LEU A 26 2.711 3.161 2.494 1.00 41.33 H new ATOM 0 HB3 LEU A 26 2.903 4.890 2.709 1.00 41.33 H new ATOM 0 HG LEU A 26 5.232 2.986 2.503 1.00 53.44 H new ATOM 0 HD11 LEU A 26 5.286 3.806 0.146 1.00 3.41 H new ATOM 0 HD12 LEU A 26 3.757 2.966 0.499 1.00 3.41 H new ATOM 0 HD13 LEU A 26 3.806 4.745 0.458 1.00 3.41 H new ATOM 0 HD21 LEU A 26 6.501 4.970 1.897 1.00 10.13 H new ATOM 0 HD22 LEU A 26 5.059 5.979 2.159 1.00 10.13 H new ATOM 0 HD23 LEU A 26 5.796 5.110 3.525 1.00 10.13 H new ATOM 438 N LYS A 27 3.452 1.366 4.571 1.00 5.04 N ATOM 439 CA LYS A 27 4.016 0.089 4.921 1.00 72.21 C ATOM 440 C LYS A 27 3.692 -0.897 3.828 1.00 13.13 C ATOM 441 O LYS A 27 2.553 -0.962 3.368 1.00 34.32 O ATOM 442 CB LYS A 27 3.372 -0.409 6.219 1.00 23.05 C ATOM 443 CG LYS A 27 3.887 -1.735 6.849 1.00 54.31 C ATOM 444 CD LYS A 27 5.238 -1.601 7.572 1.00 32.23 C ATOM 445 CE LYS A 27 6.453 -1.581 6.656 1.00 51.23 C ATOM 446 NZ LYS A 27 6.681 -2.896 5.975 1.00 1.02 N ATOM 0 H LYS A 27 2.554 1.308 4.090 1.00 5.04 H new ATOM 0 HA LYS A 27 5.094 0.185 5.048 1.00 72.21 H new ATOM 0 HB2 LYS A 27 3.484 0.377 6.966 1.00 23.05 H new ATOM 0 HB3 LYS A 27 2.304 -0.524 6.035 1.00 23.05 H new ATOM 0 HG2 LYS A 27 3.143 -2.102 7.556 1.00 54.31 H new ATOM 0 HG3 LYS A 27 3.979 -2.486 6.065 1.00 54.31 H new ATOM 0 HD2 LYS A 27 5.229 -0.684 8.161 1.00 32.23 H new ATOM 0 HD3 LYS A 27 5.343 -2.429 8.273 1.00 32.23 H new ATOM 0 HE2 LYS A 27 6.323 -0.803 5.903 1.00 51.23 H new ATOM 0 HE3 LYS A 27 7.337 -1.318 7.237 1.00 51.23 H new ATOM 0 HZ1 LYS A 27 7.583 -2.867 5.458 1.00 1.02 H new ATOM 0 HZ2 LYS A 27 6.714 -3.654 6.686 1.00 1.02 H new ATOM 0 HZ3 LYS A 27 5.905 -3.081 5.308 1.00 1.02 H new ATOM 460 N ILE A 28 4.680 -1.615 3.398 1.00 23.31 N ATOM 461 CA ILE A 28 4.484 -2.713 2.486 1.00 71.10 C ATOM 462 C ILE A 28 4.313 -3.972 3.316 1.00 32.24 C ATOM 463 O ILE A 28 5.182 -4.313 4.123 1.00 45.14 O ATOM 464 CB ILE A 28 5.670 -2.880 1.472 1.00 45.14 C ATOM 465 CG1 ILE A 28 5.757 -1.673 0.529 1.00 15.41 C ATOM 466 CG2 ILE A 28 5.583 -4.178 0.681 1.00 42.23 C ATOM 467 CD1 ILE A 28 6.761 -1.839 -0.600 1.00 74.35 C ATOM 0 H ILE A 28 5.652 -1.461 3.666 1.00 23.31 H new ATOM 0 HA ILE A 28 3.600 -2.516 1.880 1.00 71.10 H new ATOM 0 HB ILE A 28 6.585 -2.929 2.062 1.00 45.14 H new ATOM 0 HG12 ILE A 28 4.772 -1.488 0.101 1.00 15.41 H new ATOM 0 HG13 ILE A 28 6.022 -0.790 1.110 1.00 15.41 H new ATOM 0 HG21 ILE A 28 6.427 -4.243 -0.005 1.00 42.23 H new ATOM 0 HG22 ILE A 28 5.607 -5.025 1.367 1.00 42.23 H new ATOM 0 HG23 ILE A 28 4.652 -4.197 0.114 1.00 42.23 H new ATOM 0 HD11 ILE A 28 6.762 -0.943 -1.221 1.00 74.35 H new ATOM 0 HD12 ILE A 28 7.756 -1.992 -0.182 1.00 74.35 H new ATOM 0 HD13 ILE A 28 6.486 -2.701 -1.208 1.00 74.35 H new ATOM 479 N LEU A 29 3.195 -4.606 3.172 1.00 13.33 N ATOM 480 CA LEU A 29 2.903 -5.804 3.897 1.00 23.10 C ATOM 481 C LEU A 29 3.146 -6.975 2.951 1.00 4.33 C ATOM 482 O LEU A 29 2.421 -7.153 1.947 1.00 14.53 O ATOM 483 CB LEU A 29 1.436 -5.756 4.397 1.00 33.52 C ATOM 484 CG LEU A 29 0.997 -6.743 5.510 1.00 0.40 C ATOM 485 CD1 LEU A 29 -0.409 -6.409 5.966 1.00 22.42 C ATOM 486 CD2 LEU A 29 1.036 -8.181 5.045 1.00 33.44 C ATOM 0 H LEU A 29 2.451 -4.306 2.543 1.00 13.33 H new ATOM 0 HA LEU A 29 3.539 -5.914 4.775 1.00 23.10 H new ATOM 0 HB2 LEU A 29 1.242 -4.745 4.756 1.00 33.52 H new ATOM 0 HB3 LEU A 29 0.788 -5.919 3.536 1.00 33.52 H new ATOM 0 HG LEU A 29 1.702 -6.636 6.335 1.00 0.40 H new ATOM 0 HD11 LEU A 29 -0.713 -7.105 6.748 1.00 22.42 H new ATOM 0 HD12 LEU A 29 -0.433 -5.392 6.357 1.00 22.42 H new ATOM 0 HD13 LEU A 29 -1.094 -6.490 5.122 1.00 22.42 H new ATOM 0 HD21 LEU A 29 0.721 -8.835 5.858 1.00 33.44 H new ATOM 0 HD22 LEU A 29 0.364 -8.307 4.196 1.00 33.44 H new ATOM 0 HD23 LEU A 29 2.052 -8.439 4.745 1.00 33.44 H new ATOM 498 N ASN A 30 4.163 -7.735 3.250 1.00 5.12 N ATOM 499 CA ASN A 30 4.583 -8.855 2.423 1.00 25.14 C ATOM 500 C ASN A 30 3.902 -10.119 2.865 1.00 60.41 C ATOM 501 O ASN A 30 4.208 -10.672 3.927 1.00 72.22 O ATOM 502 CB ASN A 30 6.103 -9.059 2.516 1.00 35.04 C ATOM 503 CG ASN A 30 6.928 -7.887 2.026 1.00 62.33 C ATOM 504 OD1 ASN A 30 7.249 -6.975 2.787 1.00 45.03 O ATOM 505 ND2 ASN A 30 7.314 -7.913 0.785 1.00 42.44 N ATOM 0 H ASN A 30 4.737 -7.600 4.083 1.00 5.12 H new ATOM 0 HA ASN A 30 4.307 -8.628 1.393 1.00 25.14 H new ATOM 0 HB2 ASN A 30 6.366 -9.263 3.554 1.00 35.04 H new ATOM 0 HB3 ASN A 30 6.374 -9.943 1.939 1.00 35.04 H new ATOM 0 HD21 ASN A 30 7.900 -7.163 0.417 1.00 42.44 H new ATOM 0 HD22 ASN A 30 7.031 -8.683 0.179 1.00 42.44 H new ATOM 512 N THR A 31 2.965 -10.552 2.090 1.00 12.34 N ATOM 513 CA THR A 31 2.288 -11.795 2.335 1.00 42.13 C ATOM 514 C THR A 31 2.893 -12.898 1.472 1.00 44.11 C ATOM 515 O THR A 31 3.341 -12.617 0.367 1.00 11.13 O ATOM 516 CB THR A 31 0.840 -11.637 1.956 1.00 0.30 C ATOM 517 OG1 THR A 31 0.799 -10.937 0.706 1.00 4.34 O ATOM 518 CG2 THR A 31 0.075 -10.874 3.007 1.00 13.31 C ATOM 0 H THR A 31 2.640 -10.055 1.261 1.00 12.34 H new ATOM 0 HA THR A 31 2.388 -12.059 3.388 1.00 42.13 H new ATOM 0 HB THR A 31 0.371 -12.617 1.871 1.00 0.30 H new ATOM 0 HG1 THR A 31 1.591 -11.167 0.176 1.00 4.34 H new ATOM 0 HG21 THR A 31 -0.967 -10.778 2.701 1.00 13.31 H new ATOM 0 HG22 THR A 31 0.127 -11.409 3.955 1.00 13.31 H new ATOM 0 HG23 THR A 31 0.511 -9.882 3.126 1.00 13.31 H new ATOM 526 N PRO A 32 2.941 -14.149 1.963 1.00 1.11 N ATOM 527 CA PRO A 32 3.427 -15.281 1.171 1.00 31.04 C ATOM 528 C PRO A 32 2.357 -15.789 0.182 1.00 23.52 C ATOM 529 O PRO A 32 2.650 -16.092 -0.979 1.00 62.13 O ATOM 530 CB PRO A 32 3.754 -16.359 2.224 1.00 51.12 C ATOM 531 CG PRO A 32 3.492 -15.730 3.563 1.00 43.31 C ATOM 532 CD PRO A 32 2.587 -14.557 3.325 1.00 42.15 C ATOM 0 HA PRO A 32 4.285 -15.011 0.556 1.00 31.04 H new ATOM 0 HB2 PRO A 32 3.133 -17.244 2.081 1.00 51.12 H new ATOM 0 HB3 PRO A 32 4.792 -16.681 2.142 1.00 51.12 H new ATOM 0 HG2 PRO A 32 3.026 -16.445 4.241 1.00 43.31 H new ATOM 0 HG3 PRO A 32 4.424 -15.410 4.028 1.00 43.31 H new ATOM 0 HD2 PRO A 32 1.536 -14.834 3.405 1.00 42.15 H new ATOM 0 HD3 PRO A 32 2.762 -13.758 4.045 1.00 42.15 H new ATOM 540 N ASN A 33 1.121 -15.861 0.662 1.00 0.32 N ATOM 541 CA ASN A 33 -0.040 -16.321 -0.139 1.00 34.33 C ATOM 542 C ASN A 33 -0.414 -15.291 -1.208 1.00 2.24 C ATOM 543 O ASN A 33 -0.925 -15.630 -2.275 1.00 73.14 O ATOM 544 CB ASN A 33 -1.243 -16.621 0.780 1.00 3.40 C ATOM 545 CG ASN A 33 -1.667 -15.413 1.592 1.00 11.21 C ATOM 546 OD1 ASN A 33 -2.585 -14.656 1.081 1.00 31.12 O flip ATOM 547 ND2 ASN A 33 -1.156 -15.177 2.685 1.00 52.41 N flip ATOM 0 H ASN A 33 0.880 -15.604 1.619 1.00 0.32 H new ATOM 0 HA ASN A 33 0.242 -17.242 -0.649 1.00 34.33 H new ATOM 0 HB2 ASN A 33 -2.083 -16.961 0.174 1.00 3.40 H new ATOM 0 HB3 ASN A 33 -0.986 -17.437 1.455 1.00 3.40 H new ATOM 0 HD21 ASN A 33 -0.435 -15.796 3.055 1.00 52.41 H new ATOM 0 HD22 ASN A 33 -1.453 -14.362 3.221 1.00 52.41 H new ATOM 554 N CYS A 34 -0.173 -14.050 -0.901 1.00 40.33 N ATOM 555 CA CYS A 34 -0.321 -12.969 -1.842 1.00 61.33 C ATOM 556 C CYS A 34 1.082 -12.435 -2.113 1.00 31.31 C ATOM 557 O CYS A 34 2.036 -13.211 -2.104 1.00 4.13 O ATOM 558 CB CYS A 34 -1.226 -11.889 -1.237 1.00 4.31 C ATOM 559 SG CYS A 34 -2.953 -12.402 -0.975 1.00 40.14 S ATOM 0 H CYS A 34 0.137 -13.752 0.024 1.00 40.33 H new ATOM 0 HA CYS A 34 -0.784 -13.295 -2.774 1.00 61.33 H new ATOM 0 HB2 CYS A 34 -0.806 -11.575 -0.281 1.00 4.31 H new ATOM 0 HB3 CYS A 34 -1.216 -11.017 -1.891 1.00 4.31 H new ATOM 0 HG CYS A 34 -2.991 -13.375 -0.113 1.00 40.14 H new ATOM 564 N ALA A 35 1.235 -11.161 -2.348 1.00 14.24 N ATOM 565 CA ALA A 35 2.531 -10.628 -2.640 1.00 44.51 C ATOM 566 C ALA A 35 2.765 -9.367 -1.854 1.00 12.42 C ATOM 567 O ALA A 35 3.414 -9.394 -0.800 1.00 32.54 O ATOM 568 CB ALA A 35 2.714 -10.394 -4.138 1.00 1.11 C ATOM 0 H ALA A 35 0.479 -10.476 -2.342 1.00 14.24 H new ATOM 0 HA ALA A 35 3.278 -11.362 -2.338 1.00 44.51 H new ATOM 0 HB1 ALA A 35 3.709 -9.989 -4.324 1.00 1.11 H new ATOM 0 HB2 ALA A 35 2.601 -11.339 -4.670 1.00 1.11 H new ATOM 0 HB3 ALA A 35 1.963 -9.687 -4.490 1.00 1.11 H new ATOM 574 N LEU A 36 2.185 -8.281 -2.309 1.00 65.23 N ATOM 575 CA LEU A 36 2.389 -7.004 -1.679 1.00 44.31 C ATOM 576 C LEU A 36 1.086 -6.285 -1.472 1.00 62.54 C ATOM 577 O LEU A 36 0.295 -6.124 -2.408 1.00 74.52 O ATOM 578 CB LEU A 36 3.290 -6.106 -2.538 1.00 75.44 C ATOM 579 CG LEU A 36 4.695 -6.603 -2.857 1.00 70.42 C ATOM 580 CD1 LEU A 36 5.427 -5.573 -3.684 1.00 11.14 C ATOM 581 CD2 LEU A 36 5.461 -6.897 -1.595 1.00 13.54 C ATOM 0 H LEU A 36 1.565 -8.260 -3.119 1.00 65.23 H new ATOM 0 HA LEU A 36 2.861 -7.201 -0.717 1.00 44.31 H new ATOM 0 HB2 LEU A 36 2.777 -5.923 -3.482 1.00 75.44 H new ATOM 0 HB3 LEU A 36 3.382 -5.144 -2.034 1.00 75.44 H new ATOM 0 HG LEU A 36 4.613 -7.529 -3.427 1.00 70.42 H new ATOM 0 HD11 LEU A 36 6.431 -5.934 -3.909 1.00 11.14 H new ATOM 0 HD12 LEU A 36 4.886 -5.402 -4.615 1.00 11.14 H new ATOM 0 HD13 LEU A 36 5.494 -4.639 -3.126 1.00 11.14 H new ATOM 0 HD21 LEU A 36 6.460 -7.250 -1.850 1.00 13.54 H new ATOM 0 HD22 LEU A 36 5.538 -5.989 -0.997 1.00 13.54 H new ATOM 0 HD23 LEU A 36 4.940 -7.665 -1.023 1.00 13.54 H new ATOM 593 N GLN A 37 0.848 -5.891 -0.260 1.00 60.33 N ATOM 594 CA GLN A 37 -0.241 -5.015 0.055 1.00 72.11 C ATOM 595 C GLN A 37 0.360 -3.835 0.733 1.00 11.52 C ATOM 596 O GLN A 37 1.104 -3.989 1.676 1.00 41.55 O ATOM 597 CB GLN A 37 -1.312 -5.660 0.968 1.00 64.32 C ATOM 598 CG GLN A 37 -2.105 -6.813 0.350 1.00 0.33 C ATOM 599 CD GLN A 37 -1.310 -8.083 0.104 1.00 41.43 C ATOM 600 OE1 GLN A 37 -1.592 -8.820 -0.821 1.00 72.21 O ATOM 601 NE2 GLN A 37 -0.338 -8.359 0.935 1.00 51.23 N ATOM 0 H GLN A 37 1.407 -6.169 0.546 1.00 60.33 H new ATOM 0 HA GLN A 37 -0.766 -4.754 -0.864 1.00 72.11 H new ATOM 0 HB2 GLN A 37 -0.822 -6.024 1.871 1.00 64.32 H new ATOM 0 HB3 GLN A 37 -2.014 -4.885 1.277 1.00 64.32 H new ATOM 0 HG2 GLN A 37 -2.943 -7.049 1.005 1.00 0.33 H new ATOM 0 HG3 GLN A 37 -2.526 -6.477 -0.598 1.00 0.33 H new ATOM 0 HE21 GLN A 37 -0.126 -7.720 1.702 1.00 51.23 H new ATOM 0 HE22 GLN A 37 0.207 -9.213 0.816 1.00 51.23 H new ATOM 610 N ILE A 38 0.076 -2.684 0.260 1.00 13.14 N ATOM 611 CA ILE A 38 0.688 -1.500 0.799 1.00 20.12 C ATOM 612 C ILE A 38 -0.404 -0.569 1.287 1.00 55.32 C ATOM 613 O ILE A 38 -1.522 -0.656 0.816 1.00 15.04 O ATOM 614 CB ILE A 38 1.490 -0.803 -0.314 1.00 30.30 C ATOM 615 CG1 ILE A 38 2.334 -1.829 -1.073 1.00 51.42 C ATOM 616 CG2 ILE A 38 2.401 0.278 0.277 1.00 51.44 C ATOM 617 CD1 ILE A 38 3.070 -1.256 -2.243 1.00 72.33 C ATOM 0 H ILE A 38 -0.579 -2.519 -0.504 1.00 13.14 H new ATOM 0 HA ILE A 38 1.352 -1.759 1.624 1.00 20.12 H new ATOM 0 HB ILE A 38 0.788 -0.333 -1.003 1.00 30.30 H new ATOM 0 HG12 ILE A 38 3.053 -2.274 -0.386 1.00 51.42 H new ATOM 0 HG13 ILE A 38 1.686 -2.633 -1.421 1.00 51.42 H new ATOM 0 HG21 ILE A 38 2.961 0.760 -0.524 1.00 51.44 H new ATOM 0 HG22 ILE A 38 1.795 1.021 0.795 1.00 51.44 H new ATOM 0 HG23 ILE A 38 3.097 -0.178 0.982 1.00 51.44 H new ATOM 0 HD11 ILE A 38 3.646 -2.042 -2.731 1.00 72.33 H new ATOM 0 HD12 ILE A 38 2.356 -0.836 -2.952 1.00 72.33 H new ATOM 0 HD13 ILE A 38 3.745 -0.472 -1.900 1.00 72.33 H new ATOM 629 N VAL A 39 -0.095 0.294 2.223 1.00 4.44 N ATOM 630 CA VAL A 39 -1.066 1.255 2.738 1.00 12.33 C ATOM 631 C VAL A 39 -0.479 2.662 2.701 1.00 14.11 C ATOM 632 O VAL A 39 0.670 2.843 3.034 1.00 64.12 O ATOM 633 CB VAL A 39 -1.555 0.902 4.188 1.00 75.12 C ATOM 634 CG1 VAL A 39 -2.296 -0.430 4.200 1.00 20.53 C ATOM 635 CG2 VAL A 39 -0.392 0.862 5.180 1.00 35.01 C ATOM 0 H VAL A 39 0.827 0.358 2.653 1.00 4.44 H new ATOM 0 HA VAL A 39 -1.942 1.208 2.090 1.00 12.33 H new ATOM 0 HB VAL A 39 -2.239 1.691 4.500 1.00 75.12 H new ATOM 0 HG11 VAL A 39 -2.625 -0.654 5.215 1.00 20.53 H new ATOM 0 HG12 VAL A 39 -3.163 -0.370 3.542 1.00 20.53 H new ATOM 0 HG13 VAL A 39 -1.630 -1.220 3.852 1.00 20.53 H new ATOM 0 HG21 VAL A 39 -0.769 0.615 6.173 1.00 35.01 H new ATOM 0 HG22 VAL A 39 0.328 0.106 4.866 1.00 35.01 H new ATOM 0 HG23 VAL A 39 0.095 1.837 5.209 1.00 35.01 H new ATOM 645 N ALA A 40 -1.259 3.632 2.269 1.00 44.33 N ATOM 646 CA ALA A 40 -0.817 5.026 2.187 1.00 62.03 C ATOM 647 C ALA A 40 -1.683 5.878 3.039 1.00 50.31 C ATOM 648 O ALA A 40 -2.863 6.024 2.746 1.00 61.45 O ATOM 649 CB ALA A 40 -0.956 5.543 0.765 1.00 70.23 C ATOM 0 H ALA A 40 -2.221 3.485 1.962 1.00 44.33 H new ATOM 0 HA ALA A 40 0.223 5.066 2.512 1.00 62.03 H new ATOM 0 HB1 ALA A 40 -0.624 6.580 0.721 1.00 70.23 H new ATOM 0 HB2 ALA A 40 -0.345 4.937 0.096 1.00 70.23 H new ATOM 0 HB3 ALA A 40 -2.000 5.483 0.456 1.00 70.23 H new ATOM 655 N ARG A 41 -1.144 6.455 4.079 1.00 73.23 N ATOM 656 CA ARG A 41 -1.956 7.302 4.885 1.00 75.03 C ATOM 657 C ARG A 41 -1.770 8.744 4.512 1.00 2.22 C ATOM 658 O ARG A 41 -0.665 9.287 4.559 1.00 72.42 O ATOM 659 CB ARG A 41 -1.795 7.051 6.381 1.00 3.13 C ATOM 660 CG ARG A 41 -2.709 7.905 7.225 1.00 65.35 C ATOM 661 CD ARG A 41 -2.836 7.376 8.646 1.00 2.13 C ATOM 662 NE ARG A 41 -1.559 7.329 9.371 1.00 0.10 N ATOM 663 CZ ARG A 41 -1.314 6.527 10.422 1.00 13.11 C ATOM 664 NH1 ARG A 41 -2.271 5.715 10.889 1.00 0.33 N ATOM 665 NH2 ARG A 41 -0.124 6.561 11.018 1.00 32.34 N ATOM 0 H ARG A 41 -0.173 6.354 4.376 1.00 73.23 H new ATOM 0 HA ARG A 41 -2.992 7.041 4.670 1.00 75.03 H new ATOM 0 HB2 ARG A 41 -1.993 6.000 6.591 1.00 3.13 H new ATOM 0 HB3 ARG A 41 -0.761 7.244 6.667 1.00 3.13 H new ATOM 0 HG2 ARG A 41 -2.328 8.926 7.251 1.00 65.35 H new ATOM 0 HG3 ARG A 41 -3.696 7.945 6.764 1.00 65.35 H new ATOM 0 HD2 ARG A 41 -3.535 8.004 9.198 1.00 2.13 H new ATOM 0 HD3 ARG A 41 -3.264 6.374 8.615 1.00 2.13 H new ATOM 0 HE ARG A 41 -0.809 7.945 9.056 1.00 0.10 H new ATOM 0 HH11 ARG A 41 -3.190 5.703 10.447 1.00 0.33 H new ATOM 0 HH12 ARG A 41 -2.081 5.108 11.687 1.00 0.33 H new ATOM 0 HH21 ARG A 41 0.599 7.194 10.677 1.00 32.34 H new ATOM 0 HH22 ARG A 41 0.064 5.954 11.816 1.00 32.34 H new ATOM 679 N LEU A 42 -2.858 9.328 4.118 1.00 64.23 N ATOM 680 CA LEU A 42 -2.952 10.705 3.667 1.00 45.53 C ATOM 681 C LEU A 42 -2.631 11.673 4.792 1.00 54.22 C ATOM 682 O LEU A 42 -3.239 11.621 5.850 1.00 73.14 O ATOM 683 CB LEU A 42 -4.374 10.956 3.127 1.00 72.42 C ATOM 684 CG LEU A 42 -4.728 10.488 1.673 1.00 50.34 C ATOM 685 CD1 LEU A 42 -4.347 11.539 0.675 1.00 12.23 C ATOM 686 CD2 LEU A 42 -4.000 9.213 1.292 1.00 0.41 C ATOM 0 H LEU A 42 -3.756 8.844 4.096 1.00 64.23 H new ATOM 0 HA LEU A 42 -2.222 10.872 2.875 1.00 45.53 H new ATOM 0 HB2 LEU A 42 -5.075 10.473 3.808 1.00 72.42 H new ATOM 0 HB3 LEU A 42 -4.563 12.028 3.183 1.00 72.42 H new ATOM 0 HG LEU A 42 -5.803 10.310 1.662 1.00 50.34 H new ATOM 0 HD11 LEU A 42 -4.600 11.197 -0.328 1.00 12.23 H new ATOM 0 HD12 LEU A 42 -4.889 12.460 0.892 1.00 12.23 H new ATOM 0 HD13 LEU A 42 -3.275 11.726 0.735 1.00 12.23 H new ATOM 0 HD21 LEU A 42 -4.275 8.926 0.277 1.00 0.41 H new ATOM 0 HD22 LEU A 42 -2.924 9.379 1.343 1.00 0.41 H new ATOM 0 HD23 LEU A 42 -4.277 8.416 1.982 1.00 0.41 H new ATOM 698 N LYS A 43 -1.672 12.540 4.540 1.00 64.14 N ATOM 699 CA LYS A 43 -1.216 13.556 5.505 1.00 13.14 C ATOM 700 C LYS A 43 -2.355 14.414 6.069 1.00 2.34 C ATOM 701 O LYS A 43 -2.373 14.717 7.260 1.00 21.11 O ATOM 702 CB LYS A 43 -0.160 14.456 4.858 1.00 14.30 C ATOM 703 CG LYS A 43 1.106 13.757 4.505 1.00 31.21 C ATOM 704 CD LYS A 43 2.039 14.696 3.797 1.00 11.52 C ATOM 705 CE LYS A 43 3.398 14.100 3.714 1.00 22.42 C ATOM 706 NZ LYS A 43 4.335 14.953 2.954 1.00 22.01 N ATOM 0 H LYS A 43 -1.172 12.571 3.651 1.00 64.14 H new ATOM 0 HA LYS A 43 -0.786 13.013 6.347 1.00 13.14 H new ATOM 0 HB2 LYS A 43 -0.581 14.899 3.955 1.00 14.30 H new ATOM 0 HB3 LYS A 43 0.069 15.276 5.539 1.00 14.30 H new ATOM 0 HG2 LYS A 43 1.581 13.373 5.408 1.00 31.21 H new ATOM 0 HG3 LYS A 43 0.890 12.899 3.868 1.00 31.21 H new ATOM 0 HD2 LYS A 43 1.664 14.907 2.795 1.00 11.52 H new ATOM 0 HD3 LYS A 43 2.082 15.647 4.328 1.00 11.52 H new ATOM 0 HE2 LYS A 43 3.786 13.943 4.720 1.00 22.42 H new ATOM 0 HE3 LYS A 43 3.335 13.120 3.240 1.00 22.42 H new ATOM 0 HZ1 LYS A 43 5.295 14.560 3.021 1.00 22.01 H new ATOM 0 HZ2 LYS A 43 4.043 14.986 1.956 1.00 22.01 H new ATOM 0 HZ3 LYS A 43 4.327 15.915 3.349 1.00 22.01 H new ATOM 720 N ASN A 44 -3.299 14.788 5.234 1.00 34.45 N ATOM 721 CA ASN A 44 -4.381 15.660 5.680 1.00 12.14 C ATOM 722 C ASN A 44 -5.687 14.917 5.840 1.00 53.11 C ATOM 723 O ASN A 44 -6.435 15.157 6.793 1.00 74.10 O ATOM 724 CB ASN A 44 -4.549 16.867 4.746 1.00 2.04 C ATOM 725 CG ASN A 44 -3.344 17.784 4.749 1.00 73.12 C ATOM 726 OD1 ASN A 44 -2.644 17.909 5.761 1.00 75.12 O ATOM 727 ND2 ASN A 44 -3.085 18.422 3.638 1.00 73.22 N ATOM 0 H ASN A 44 -3.347 14.510 4.254 1.00 34.45 H new ATOM 0 HA ASN A 44 -4.098 16.030 6.665 1.00 12.14 H new ATOM 0 HB2 ASN A 44 -4.728 16.513 3.731 1.00 2.04 H new ATOM 0 HB3 ASN A 44 -5.431 17.433 5.046 1.00 2.04 H new ATOM 0 HD21 ASN A 44 -2.282 19.049 3.585 1.00 73.22 H new ATOM 0 HD22 ASN A 44 -3.686 18.293 2.824 1.00 73.22 H new ATOM 734 N ASN A 45 -5.969 14.016 4.920 1.00 44.22 N ATOM 735 CA ASN A 45 -7.216 13.236 4.951 1.00 50.12 C ATOM 736 C ASN A 45 -7.190 12.220 6.106 1.00 15.03 C ATOM 737 O ASN A 45 -8.231 11.836 6.628 1.00 23.24 O ATOM 738 CB ASN A 45 -7.431 12.536 3.586 1.00 64.34 C ATOM 739 CG ASN A 45 -8.729 11.740 3.474 1.00 3.35 C ATOM 740 OD1 ASN A 45 -8.708 10.706 2.666 1.00 73.35 O flip ATOM 741 ND2 ASN A 45 -9.741 12.060 4.095 1.00 23.10 N flip ATOM 0 H ASN A 45 -5.357 13.797 4.134 1.00 44.22 H new ATOM 0 HA ASN A 45 -8.055 13.909 5.126 1.00 50.12 H new ATOM 0 HB2 ASN A 45 -7.415 13.291 2.800 1.00 64.34 H new ATOM 0 HB3 ASN A 45 -6.592 11.865 3.401 1.00 64.34 H new ATOM 0 HD21 ASN A 45 -9.724 12.870 4.715 1.00 23.10 H new ATOM 0 HD22 ASN A 45 -10.597 11.516 3.990 1.00 23.10 H new ATOM 748 N ASN A 46 -5.972 11.788 6.482 1.00 55.10 N ATOM 749 CA ASN A 46 -5.706 10.848 7.616 1.00 52.41 C ATOM 750 C ASN A 46 -6.187 9.416 7.324 1.00 64.11 C ATOM 751 O ASN A 46 -5.882 8.467 8.050 1.00 73.43 O ATOM 752 CB ASN A 46 -6.250 11.403 8.964 1.00 63.05 C ATOM 753 CG ASN A 46 -5.920 10.527 10.174 1.00 3.14 C ATOM 754 OD1 ASN A 46 -6.692 9.656 10.558 1.00 60.11 O ATOM 755 ND2 ASN A 46 -4.765 10.746 10.766 1.00 55.22 N ATOM 0 H ASN A 46 -5.120 12.081 6.004 1.00 55.10 H new ATOM 0 HA ASN A 46 -4.623 10.778 7.721 1.00 52.41 H new ATOM 0 HB2 ASN A 46 -5.840 12.400 9.127 1.00 63.05 H new ATOM 0 HB3 ASN A 46 -7.332 11.511 8.891 1.00 63.05 H new ATOM 0 HD21 ASN A 46 -4.489 10.182 11.570 1.00 55.22 H new ATOM 0 HD22 ASN A 46 -4.146 11.479 10.421 1.00 55.22 H new ATOM 762 N ARG A 47 -6.896 9.260 6.243 1.00 65.10 N ATOM 763 CA ARG A 47 -7.354 7.964 5.832 1.00 12.31 C ATOM 764 C ARG A 47 -6.263 7.321 5.042 1.00 74.24 C ATOM 765 O ARG A 47 -5.454 8.020 4.404 1.00 73.25 O ATOM 766 CB ARG A 47 -8.611 8.055 4.982 1.00 34.04 C ATOM 767 CG ARG A 47 -9.776 8.768 5.637 1.00 71.41 C ATOM 768 CD ARG A 47 -10.963 8.791 4.702 1.00 30.52 C ATOM 769 NE ARG A 47 -12.058 9.629 5.201 1.00 33.31 N ATOM 770 CZ ARG A 47 -13.139 9.971 4.483 1.00 72.53 C ATOM 771 NH1 ARG A 47 -13.298 9.501 3.246 1.00 61.22 N ATOM 772 NH2 ARG A 47 -14.062 10.774 5.002 1.00 63.21 N ATOM 0 H ARG A 47 -7.172 10.023 5.625 1.00 65.10 H new ATOM 0 HA ARG A 47 -7.600 7.377 6.717 1.00 12.31 H new ATOM 0 HB2 ARG A 47 -8.366 8.569 4.052 1.00 34.04 H new ATOM 0 HB3 ARG A 47 -8.925 7.046 4.716 1.00 34.04 H new ATOM 0 HG2 ARG A 47 -10.045 8.265 6.566 1.00 71.41 H new ATOM 0 HG3 ARG A 47 -9.489 9.787 5.898 1.00 71.41 H new ATOM 0 HD2 ARG A 47 -10.645 9.158 3.726 1.00 30.52 H new ATOM 0 HD3 ARG A 47 -11.326 7.774 4.557 1.00 30.52 H new ATOM 0 HE ARG A 47 -11.994 9.975 6.158 1.00 33.31 H new ATOM 0 HH11 ARG A 47 -12.597 8.880 2.843 1.00 61.22 H new ATOM 0 HH12 ARG A 47 -14.121 9.763 2.703 1.00 61.22 H new ATOM 0 HH21 ARG A 47 -13.951 11.133 5.950 1.00 63.21 H new ATOM 0 HH22 ARG A 47 -14.882 11.031 4.452 1.00 63.21 H new ATOM 786 N GLN A 48 -6.199 6.038 5.082 1.00 32.41 N ATOM 787 CA GLN A 48 -5.200 5.361 4.351 1.00 33.11 C ATOM 788 C GLN A 48 -5.856 4.578 3.257 1.00 22.11 C ATOM 789 O GLN A 48 -6.980 4.102 3.412 1.00 42.14 O ATOM 790 CB GLN A 48 -4.363 4.436 5.247 1.00 25.42 C ATOM 791 CG GLN A 48 -5.022 3.119 5.613 1.00 1.44 C ATOM 792 CD GLN A 48 -4.227 2.327 6.636 1.00 33.15 C ATOM 793 OE1 GLN A 48 -3.510 2.890 7.472 1.00 61.42 O ATOM 794 NE2 GLN A 48 -4.352 1.026 6.589 1.00 14.21 N ATOM 0 H GLN A 48 -6.829 5.439 5.615 1.00 32.41 H new ATOM 0 HA GLN A 48 -4.515 6.096 3.929 1.00 33.11 H new ATOM 0 HB2 GLN A 48 -3.420 4.224 4.743 1.00 25.42 H new ATOM 0 HB3 GLN A 48 -4.120 4.970 6.166 1.00 25.42 H new ATOM 0 HG2 GLN A 48 -6.019 3.314 6.007 1.00 1.44 H new ATOM 0 HG3 GLN A 48 -5.147 2.518 4.712 1.00 1.44 H new ATOM 0 HE21 GLN A 48 -4.953 0.596 5.885 1.00 14.21 H new ATOM 0 HE22 GLN A 48 -3.849 0.441 7.256 1.00 14.21 H new ATOM 803 N VAL A 49 -5.202 4.484 2.163 1.00 22.11 N ATOM 804 CA VAL A 49 -5.673 3.684 1.083 1.00 4.22 C ATOM 805 C VAL A 49 -4.606 2.684 0.720 1.00 24.42 C ATOM 806 O VAL A 49 -3.418 2.987 0.800 1.00 73.52 O ATOM 807 CB VAL A 49 -6.077 4.538 -0.169 1.00 31.13 C ATOM 808 CG1 VAL A 49 -7.277 5.425 0.143 1.00 52.24 C ATOM 809 CG2 VAL A 49 -4.911 5.395 -0.655 1.00 61.44 C ATOM 0 H VAL A 49 -4.318 4.960 1.983 1.00 22.11 H new ATOM 0 HA VAL A 49 -6.578 3.171 1.408 1.00 4.22 H new ATOM 0 HB VAL A 49 -6.349 3.843 -0.963 1.00 31.13 H new ATOM 0 HG11 VAL A 49 -7.538 6.008 -0.740 1.00 52.24 H new ATOM 0 HG12 VAL A 49 -8.124 4.803 0.431 1.00 52.24 H new ATOM 0 HG13 VAL A 49 -7.028 6.100 0.962 1.00 52.24 H new ATOM 0 HG21 VAL A 49 -5.223 5.975 -1.524 1.00 61.44 H new ATOM 0 HG22 VAL A 49 -4.601 6.072 0.141 1.00 61.44 H new ATOM 0 HG23 VAL A 49 -4.076 4.751 -0.930 1.00 61.44 H new ATOM 819 N CYS A 50 -5.014 1.504 0.400 1.00 20.43 N ATOM 820 CA CYS A 50 -4.096 0.465 -0.052 1.00 2.13 C ATOM 821 C CYS A 50 -3.432 0.876 -1.362 1.00 2.40 C ATOM 822 O CYS A 50 -4.103 1.266 -2.288 1.00 2.44 O ATOM 823 CB CYS A 50 -4.842 -0.855 -0.213 1.00 33.34 C ATOM 824 SG CYS A 50 -5.581 -1.463 1.358 1.00 1.24 S ATOM 0 H CYS A 50 -5.991 1.212 0.438 1.00 20.43 H new ATOM 0 HA CYS A 50 -3.315 0.332 0.696 1.00 2.13 H new ATOM 0 HB2 CYS A 50 -5.631 -0.731 -0.955 1.00 33.34 H new ATOM 0 HB3 CYS A 50 -4.156 -1.608 -0.600 1.00 33.34 H new ATOM 829 N ILE A 51 -2.124 0.802 -1.426 1.00 54.30 N ATOM 830 CA ILE A 51 -1.407 1.241 -2.613 1.00 63.12 C ATOM 831 C ILE A 51 -1.133 0.062 -3.509 1.00 70.03 C ATOM 832 O ILE A 51 -0.780 -1.023 -3.033 1.00 73.53 O ATOM 833 CB ILE A 51 -0.033 1.869 -2.290 1.00 2.23 C ATOM 834 CG1 ILE A 51 -0.118 2.820 -1.117 1.00 73.31 C ATOM 835 CG2 ILE A 51 0.501 2.604 -3.516 1.00 4.31 C ATOM 836 CD1 ILE A 51 1.214 3.441 -0.761 1.00 30.10 C ATOM 0 H ILE A 51 -1.531 0.445 -0.677 1.00 54.30 H new ATOM 0 HA ILE A 51 -2.044 1.988 -3.087 1.00 63.12 H new ATOM 0 HB ILE A 51 0.649 1.063 -2.019 1.00 2.23 H new ATOM 0 HG12 ILE A 51 -0.831 3.611 -1.349 1.00 73.31 H new ATOM 0 HG13 ILE A 51 -0.506 2.285 -0.250 1.00 73.31 H new ATOM 0 HG21 ILE A 51 1.470 3.045 -3.282 1.00 4.31 H new ATOM 0 HG22 ILE A 51 0.612 1.901 -4.342 1.00 4.31 H new ATOM 0 HG23 ILE A 51 -0.197 3.392 -3.801 1.00 4.31 H new ATOM 0 HD11 ILE A 51 1.087 4.113 0.088 1.00 30.10 H new ATOM 0 HD12 ILE A 51 1.923 2.656 -0.499 1.00 30.10 H new ATOM 0 HD13 ILE A 51 1.593 4.002 -1.615 1.00 30.10 H new ATOM 848 N ASP A 52 -1.299 0.276 -4.785 1.00 54.30 N ATOM 849 CA ASP A 52 -0.982 -0.712 -5.791 1.00 23.35 C ATOM 850 C ASP A 52 0.546 -0.818 -5.897 1.00 73.30 C ATOM 851 O ASP A 52 1.229 0.179 -6.161 1.00 12.33 O ATOM 852 CB ASP A 52 -1.600 -0.291 -7.133 1.00 60.30 C ATOM 853 CG ASP A 52 -1.267 -1.207 -8.284 1.00 24.41 C ATOM 854 OD1 ASP A 52 -1.880 -2.291 -8.399 1.00 13.12 O ATOM 855 OD2 ASP A 52 -0.429 -0.831 -9.111 1.00 2.23 O ATOM 0 H ASP A 52 -1.662 1.150 -5.165 1.00 54.30 H new ATOM 0 HA ASP A 52 -1.391 -1.685 -5.521 1.00 23.35 H new ATOM 0 HB2 ASP A 52 -2.683 -0.245 -7.022 1.00 60.30 H new ATOM 0 HB3 ASP A 52 -1.261 0.716 -7.376 1.00 60.30 H new ATOM 860 N PRO A 53 1.098 -2.025 -5.692 1.00 31.32 N ATOM 861 CA PRO A 53 2.556 -2.253 -5.630 1.00 62.30 C ATOM 862 C PRO A 53 3.293 -2.067 -6.953 1.00 22.00 C ATOM 863 O PRO A 53 4.509 -2.289 -7.031 1.00 33.14 O ATOM 864 CB PRO A 53 2.667 -3.704 -5.174 1.00 31.45 C ATOM 865 CG PRO A 53 1.397 -4.338 -5.622 1.00 4.11 C ATOM 866 CD PRO A 53 0.345 -3.280 -5.495 1.00 24.31 C ATOM 0 HA PRO A 53 3.023 -1.522 -4.970 1.00 62.30 H new ATOM 0 HB2 PRO A 53 3.533 -4.194 -5.619 1.00 31.45 H new ATOM 0 HB3 PRO A 53 2.784 -3.772 -4.092 1.00 31.45 H new ATOM 0 HG2 PRO A 53 1.477 -4.688 -6.651 1.00 4.11 H new ATOM 0 HG3 PRO A 53 1.155 -5.205 -5.008 1.00 4.11 H new ATOM 0 HD2 PRO A 53 -0.439 -3.400 -6.243 1.00 24.31 H new ATOM 0 HD3 PRO A 53 -0.139 -3.309 -4.519 1.00 24.31 H new ATOM 874 N LYS A 54 2.590 -1.666 -7.980 1.00 43.02 N ATOM 875 CA LYS A 54 3.213 -1.467 -9.258 1.00 43.01 C ATOM 876 C LYS A 54 3.828 -0.094 -9.340 1.00 1.23 C ATOM 877 O LYS A 54 4.661 0.155 -10.205 1.00 62.34 O ATOM 878 CB LYS A 54 2.229 -1.691 -10.400 1.00 24.12 C ATOM 879 CG LYS A 54 1.604 -3.060 -10.410 1.00 22.12 C ATOM 880 CD LYS A 54 2.628 -4.146 -10.632 1.00 23.02 C ATOM 881 CE LYS A 54 1.985 -5.504 -10.532 1.00 73.52 C ATOM 882 NZ LYS A 54 0.906 -5.693 -11.522 1.00 64.33 N ATOM 0 H LYS A 54 1.589 -1.472 -7.955 1.00 43.02 H new ATOM 0 HA LYS A 54 4.007 -2.207 -9.360 1.00 43.01 H new ATOM 0 HB2 LYS A 54 1.439 -0.943 -10.337 1.00 24.12 H new ATOM 0 HB3 LYS A 54 2.745 -1.531 -11.347 1.00 24.12 H new ATOM 0 HG2 LYS A 54 1.092 -3.232 -9.463 1.00 22.12 H new ATOM 0 HG3 LYS A 54 0.848 -3.108 -11.194 1.00 22.12 H new ATOM 0 HD2 LYS A 54 3.088 -4.026 -11.613 1.00 23.02 H new ATOM 0 HD3 LYS A 54 3.425 -4.059 -9.894 1.00 23.02 H new ATOM 0 HE2 LYS A 54 2.744 -6.273 -10.675 1.00 73.52 H new ATOM 0 HE3 LYS A 54 1.581 -5.638 -9.529 1.00 73.52 H new ATOM 0 HZ1 LYS A 54 0.647 -6.699 -11.565 1.00 64.33 H new ATOM 0 HZ2 LYS A 54 0.076 -5.133 -11.242 1.00 64.33 H new ATOM 0 HZ3 LYS A 54 1.235 -5.380 -12.458 1.00 64.33 H new ATOM 896 N LEU A 55 3.420 0.810 -8.438 1.00 32.02 N ATOM 897 CA LEU A 55 3.978 2.155 -8.423 1.00 70.45 C ATOM 898 C LEU A 55 5.494 2.122 -8.262 1.00 22.52 C ATOM 899 O LEU A 55 6.038 1.614 -7.272 1.00 61.24 O ATOM 900 CB LEU A 55 3.313 3.056 -7.382 1.00 4.15 C ATOM 901 CG LEU A 55 1.814 3.308 -7.575 1.00 21.41 C ATOM 902 CD1 LEU A 55 1.290 4.270 -6.528 1.00 53.22 C ATOM 903 CD2 LEU A 55 1.533 3.831 -8.968 1.00 24.35 C ATOM 0 H LEU A 55 2.716 0.631 -7.722 1.00 32.02 H new ATOM 0 HA LEU A 55 3.758 2.600 -9.393 1.00 70.45 H new ATOM 0 HB2 LEU A 55 3.464 2.613 -6.397 1.00 4.15 H new ATOM 0 HB3 LEU A 55 3.826 4.018 -7.381 1.00 4.15 H new ATOM 0 HG LEU A 55 1.293 2.358 -7.455 1.00 21.41 H new ATOM 0 HD11 LEU A 55 0.224 4.434 -6.685 1.00 53.22 H new ATOM 0 HD12 LEU A 55 1.450 3.850 -5.535 1.00 53.22 H new ATOM 0 HD13 LEU A 55 1.819 5.220 -6.609 1.00 53.22 H new ATOM 0 HD21 LEU A 55 0.463 4.003 -9.083 1.00 24.35 H new ATOM 0 HD22 LEU A 55 2.069 4.768 -9.120 1.00 24.35 H new ATOM 0 HD23 LEU A 55 1.864 3.099 -9.705 1.00 24.35 H new ATOM 915 N LYS A 56 6.146 2.675 -9.242 1.00 52.40 N ATOM 916 CA LYS A 56 7.583 2.635 -9.400 1.00 74.35 C ATOM 917 C LYS A 56 8.294 3.396 -8.277 1.00 53.04 C ATOM 918 O LYS A 56 9.411 3.039 -7.900 1.00 52.42 O ATOM 919 CB LYS A 56 7.913 3.143 -10.832 1.00 51.33 C ATOM 920 CG LYS A 56 9.345 2.986 -11.364 1.00 11.44 C ATOM 921 CD LYS A 56 10.329 4.030 -10.867 1.00 5.23 C ATOM 922 CE LYS A 56 11.664 3.844 -11.584 1.00 61.25 C ATOM 923 NZ LYS A 56 12.638 4.916 -11.290 1.00 23.30 N ATOM 0 H LYS A 56 5.678 3.189 -9.988 1.00 52.40 H new ATOM 0 HA LYS A 56 7.962 1.617 -9.306 1.00 74.35 H new ATOM 0 HB2 LYS A 56 7.246 2.631 -11.525 1.00 51.33 H new ATOM 0 HB3 LYS A 56 7.661 4.203 -10.872 1.00 51.33 H new ATOM 0 HG2 LYS A 56 9.714 1.999 -11.086 1.00 11.44 H new ATOM 0 HG3 LYS A 56 9.319 3.022 -12.453 1.00 11.44 H new ATOM 0 HD2 LYS A 56 9.940 5.031 -11.052 1.00 5.23 H new ATOM 0 HD3 LYS A 56 10.465 3.935 -9.790 1.00 5.23 H new ATOM 0 HE2 LYS A 56 12.093 2.884 -11.296 1.00 61.25 H new ATOM 0 HE3 LYS A 56 11.489 3.806 -12.659 1.00 61.25 H new ATOM 0 HZ1 LYS A 56 13.298 5.014 -12.088 1.00 23.30 H new ATOM 0 HZ2 LYS A 56 12.133 5.814 -11.146 1.00 23.30 H new ATOM 0 HZ3 LYS A 56 13.170 4.675 -10.429 1.00 23.30 H new ATOM 937 N TRP A 57 7.640 4.410 -7.717 1.00 63.34 N ATOM 938 CA TRP A 57 8.245 5.146 -6.610 1.00 64.23 C ATOM 939 C TRP A 57 8.221 4.317 -5.323 1.00 62.33 C ATOM 940 O TRP A 57 9.127 4.419 -4.497 1.00 42.34 O ATOM 941 CB TRP A 57 7.595 6.544 -6.378 1.00 73.20 C ATOM 942 CG TRP A 57 6.155 6.540 -5.915 1.00 4.13 C ATOM 943 CD1 TRP A 57 5.043 6.676 -6.680 1.00 44.24 C ATOM 944 CD2 TRP A 57 5.696 6.414 -4.569 1.00 42.33 C ATOM 945 NE1 TRP A 57 3.917 6.635 -5.892 1.00 5.32 N ATOM 946 CE2 TRP A 57 4.296 6.468 -4.592 1.00 25.52 C ATOM 947 CE3 TRP A 57 6.341 6.248 -3.348 1.00 71.11 C ATOM 948 CZ2 TRP A 57 3.533 6.363 -3.433 1.00 51.12 C ATOM 949 CZ3 TRP A 57 5.588 6.145 -2.214 1.00 50.04 C ATOM 950 CH2 TRP A 57 4.197 6.203 -2.262 1.00 12.11 C ATOM 0 H TRP A 57 6.716 4.735 -8.001 1.00 63.34 H new ATOM 0 HA TRP A 57 9.282 5.328 -6.893 1.00 64.23 H new ATOM 0 HB2 TRP A 57 8.191 7.081 -5.640 1.00 73.20 H new ATOM 0 HB3 TRP A 57 7.655 7.109 -7.308 1.00 73.20 H new ATOM 0 HD1 TRP A 57 5.042 6.799 -7.753 1.00 44.24 H new ATOM 0 HE1 TRP A 57 2.956 6.716 -6.225 1.00 5.32 H new ATOM 0 HE3 TRP A 57 7.419 6.201 -3.298 1.00 71.11 H new ATOM 0 HZ2 TRP A 57 2.454 6.407 -3.465 1.00 51.12 H new ATOM 0 HZ3 TRP A 57 6.080 6.016 -1.261 1.00 50.04 H new ATOM 0 HH2 TRP A 57 3.634 6.118 -1.344 1.00 12.11 H new ATOM 961 N ILE A 58 7.189 3.476 -5.187 1.00 44.03 N ATOM 962 CA ILE A 58 6.975 2.636 -3.999 1.00 30.00 C ATOM 963 C ILE A 58 8.135 1.698 -3.768 1.00 60.23 C ATOM 964 O ILE A 58 8.739 1.680 -2.705 1.00 61.44 O ATOM 965 CB ILE A 58 5.671 1.786 -4.197 1.00 34.14 C ATOM 966 CG1 ILE A 58 4.422 2.615 -3.949 1.00 60.30 C ATOM 967 CG2 ILE A 58 5.667 0.516 -3.358 1.00 11.23 C ATOM 968 CD1 ILE A 58 4.239 2.970 -2.515 1.00 73.43 C ATOM 0 H ILE A 58 6.472 3.357 -5.903 1.00 44.03 H new ATOM 0 HA ILE A 58 6.883 3.292 -3.133 1.00 30.00 H new ATOM 0 HB ILE A 58 5.663 1.472 -5.241 1.00 34.14 H new ATOM 0 HG12 ILE A 58 4.475 3.529 -4.541 1.00 60.30 H new ATOM 0 HG13 ILE A 58 3.549 2.061 -4.295 1.00 60.30 H new ATOM 0 HG21 ILE A 58 4.742 -0.033 -3.534 1.00 11.23 H new ATOM 0 HG22 ILE A 58 6.517 -0.107 -3.636 1.00 11.23 H new ATOM 0 HG23 ILE A 58 5.739 0.777 -2.302 1.00 11.23 H new ATOM 0 HD11 ILE A 58 3.331 3.562 -2.400 1.00 73.43 H new ATOM 0 HD12 ILE A 58 4.156 2.059 -1.922 1.00 73.43 H new ATOM 0 HD13 ILE A 58 5.096 3.550 -2.171 1.00 73.43 H new ATOM 980 N GLN A 59 8.469 0.983 -4.781 1.00 5.10 N ATOM 981 CA GLN A 59 9.500 -0.016 -4.710 1.00 30.13 C ATOM 982 C GLN A 59 10.871 0.631 -4.608 1.00 14.51 C ATOM 983 O GLN A 59 11.771 0.122 -3.968 1.00 73.42 O ATOM 984 CB GLN A 59 9.365 -0.919 -5.922 1.00 74.13 C ATOM 985 CG GLN A 59 9.364 -0.182 -7.254 1.00 42.41 C ATOM 986 CD GLN A 59 8.951 -1.063 -8.401 1.00 44.24 C ATOM 987 OE1 GLN A 59 8.121 -2.030 -8.119 1.00 40.21 O flip ATOM 988 NE2 GLN A 59 9.377 -0.869 -9.539 1.00 44.21 N flip ATOM 0 H GLN A 59 8.034 1.068 -5.700 1.00 5.10 H new ATOM 0 HA GLN A 59 9.389 -0.622 -3.810 1.00 30.13 H new ATOM 0 HB2 GLN A 59 10.184 -1.638 -5.918 1.00 74.13 H new ATOM 0 HB3 GLN A 59 8.440 -1.489 -5.835 1.00 74.13 H new ATOM 0 HG2 GLN A 59 8.687 0.670 -7.193 1.00 42.41 H new ATOM 0 HG3 GLN A 59 10.361 0.215 -7.446 1.00 42.41 H new ATOM 0 HE21 GLN A 59 10.025 -0.101 -9.717 1.00 44.21 H new ATOM 0 HE22 GLN A 59 9.082 -1.476 -10.304 1.00 44.21 H new ATOM 997 N GLU A 60 10.988 1.791 -5.186 1.00 13.54 N ATOM 998 CA GLU A 60 12.232 2.537 -5.217 1.00 10.52 C ATOM 999 C GLU A 60 12.516 3.193 -3.857 1.00 54.13 C ATOM 1000 O GLU A 60 13.629 3.641 -3.567 1.00 43.42 O ATOM 1001 CB GLU A 60 12.137 3.551 -6.340 1.00 14.55 C ATOM 1002 CG GLU A 60 13.314 4.468 -6.540 1.00 24.25 C ATOM 1003 CD GLU A 60 13.037 5.427 -7.655 1.00 20.52 C ATOM 1004 OE1 GLU A 60 12.397 6.479 -7.410 1.00 23.03 O ATOM 1005 OE2 GLU A 60 13.420 5.136 -8.801 1.00 34.30 O ATOM 0 H GLU A 60 10.216 2.260 -5.659 1.00 13.54 H new ATOM 0 HA GLU A 60 13.074 1.871 -5.407 1.00 10.52 H new ATOM 0 HB2 GLU A 60 11.969 3.009 -7.271 1.00 14.55 H new ATOM 0 HB3 GLU A 60 11.255 4.167 -6.165 1.00 14.55 H new ATOM 0 HG2 GLU A 60 13.517 5.017 -5.620 1.00 24.25 H new ATOM 0 HG3 GLU A 60 14.206 3.883 -6.766 1.00 24.25 H new ATOM 1012 N TYR A 61 11.533 3.200 -3.039 1.00 45.11 N ATOM 1013 CA TYR A 61 11.621 3.772 -1.743 1.00 30.02 C ATOM 1014 C TYR A 61 11.603 2.652 -0.731 1.00 30.11 C ATOM 1015 O TYR A 61 12.610 2.335 -0.111 1.00 71.13 O ATOM 1016 CB TYR A 61 10.444 4.770 -1.571 1.00 2.12 C ATOM 1017 CG TYR A 61 10.193 5.348 -0.185 1.00 52.44 C ATOM 1018 CD1 TYR A 61 11.167 5.377 0.806 1.00 10.30 C ATOM 1019 CD2 TYR A 61 8.944 5.870 0.116 1.00 11.50 C ATOM 1020 CE1 TYR A 61 10.893 5.904 2.055 1.00 12.22 C ATOM 1021 CE2 TYR A 61 8.663 6.396 1.349 1.00 44.03 C ATOM 1022 CZ TYR A 61 9.633 6.411 2.319 1.00 32.20 C ATOM 1023 OH TYR A 61 9.344 6.935 3.560 1.00 11.22 O ATOM 0 H TYR A 61 10.620 2.799 -3.254 1.00 45.11 H new ATOM 0 HA TYR A 61 12.546 4.330 -1.596 1.00 30.02 H new ATOM 0 HB2 TYR A 61 10.610 5.602 -2.255 1.00 2.12 H new ATOM 0 HB3 TYR A 61 9.532 4.269 -1.894 1.00 2.12 H new ATOM 0 HD1 TYR A 61 12.151 4.983 0.598 1.00 10.30 H new ATOM 0 HD2 TYR A 61 8.174 5.862 -0.641 1.00 11.50 H new ATOM 0 HE1 TYR A 61 11.657 5.920 2.818 1.00 12.22 H new ATOM 0 HE2 TYR A 61 7.682 6.797 1.557 1.00 44.03 H new ATOM 0 HH TYR A 61 8.415 7.248 3.575 1.00 11.22 H new ATOM 1033 N LEU A 62 10.501 2.004 -0.650 1.00 55.13 N ATOM 1034 CA LEU A 62 10.281 0.961 0.318 1.00 61.23 C ATOM 1035 C LEU A 62 11.101 -0.279 0.073 1.00 13.31 C ATOM 1036 O LEU A 62 11.421 -1.002 1.010 1.00 43.41 O ATOM 1037 CB LEU A 62 8.809 0.586 0.405 1.00 3.22 C ATOM 1038 CG LEU A 62 7.842 1.596 1.030 1.00 73.04 C ATOM 1039 CD1 LEU A 62 8.300 2.039 2.412 1.00 14.13 C ATOM 1040 CD2 LEU A 62 7.614 2.772 0.122 1.00 14.11 C ATOM 0 H LEU A 62 9.702 2.176 -1.260 1.00 55.13 H new ATOM 0 HA LEU A 62 10.611 1.382 1.268 1.00 61.23 H new ATOM 0 HB2 LEU A 62 8.460 0.371 -0.605 1.00 3.22 H new ATOM 0 HB3 LEU A 62 8.734 -0.342 0.972 1.00 3.22 H new ATOM 0 HG LEU A 62 6.886 1.089 1.157 1.00 73.04 H new ATOM 0 HD11 LEU A 62 7.586 2.755 2.820 1.00 14.13 H new ATOM 0 HD12 LEU A 62 8.361 1.172 3.070 1.00 14.13 H new ATOM 0 HD13 LEU A 62 9.281 2.507 2.337 1.00 14.13 H new ATOM 0 HD21 LEU A 62 6.923 3.469 0.596 1.00 14.11 H new ATOM 0 HD22 LEU A 62 8.563 3.274 -0.068 1.00 14.11 H new ATOM 0 HD23 LEU A 62 7.191 2.427 -0.821 1.00 14.11 H new ATOM 1052 N GLU A 63 11.479 -0.533 -1.136 1.00 14.43 N ATOM 1053 CA GLU A 63 12.162 -1.769 -1.379 1.00 63.40 C ATOM 1054 C GLU A 63 13.607 -1.550 -1.684 1.00 1.20 C ATOM 1055 O GLU A 63 14.452 -2.404 -1.427 1.00 54.21 O ATOM 1056 CB GLU A 63 11.472 -2.630 -2.417 1.00 41.21 C ATOM 1057 CG GLU A 63 10.070 -3.040 -2.003 1.00 34.34 C ATOM 1058 CD GLU A 63 9.446 -3.990 -2.968 1.00 41.51 C ATOM 1059 OE1 GLU A 63 9.019 -3.556 -4.038 1.00 41.31 O ATOM 1060 OE2 GLU A 63 9.418 -5.204 -2.682 1.00 15.52 O ATOM 0 H GLU A 63 11.336 0.070 -1.946 1.00 14.43 H new ATOM 0 HA GLU A 63 12.116 -2.338 -0.450 1.00 63.40 H new ATOM 0 HB2 GLU A 63 11.423 -2.085 -3.360 1.00 41.21 H new ATOM 0 HB3 GLU A 63 12.069 -3.524 -2.596 1.00 41.21 H new ATOM 0 HG2 GLU A 63 10.106 -3.501 -1.016 1.00 34.34 H new ATOM 0 HG3 GLU A 63 9.445 -2.151 -1.917 1.00 34.34 H new ATOM 1067 N LYS A 64 13.908 -0.409 -2.189 1.00 4.53 N ATOM 1068 CA LYS A 64 15.256 -0.116 -2.511 1.00 71.50 C ATOM 1069 C LYS A 64 15.948 0.413 -1.269 1.00 13.15 C ATOM 1070 O LYS A 64 17.058 0.001 -0.944 1.00 45.12 O ATOM 1071 CB LYS A 64 15.327 0.853 -3.735 1.00 13.44 C ATOM 1072 CG LYS A 64 16.731 1.183 -4.304 1.00 12.55 C ATOM 1073 CD LYS A 64 17.574 2.039 -3.370 1.00 52.13 C ATOM 1074 CE LYS A 64 18.954 2.306 -3.942 1.00 70.33 C ATOM 1075 NZ LYS A 64 19.797 3.073 -3.001 1.00 73.05 N ATOM 0 H LYS A 64 13.240 0.336 -2.388 1.00 4.53 H new ATOM 0 HA LYS A 64 15.787 -1.016 -2.821 1.00 71.50 H new ATOM 0 HB2 LYS A 64 14.730 0.423 -4.540 1.00 13.44 H new ATOM 0 HB3 LYS A 64 14.850 1.791 -3.450 1.00 13.44 H new ATOM 0 HG2 LYS A 64 17.260 0.252 -4.509 1.00 12.55 H new ATOM 0 HG3 LYS A 64 16.617 1.701 -5.256 1.00 12.55 H new ATOM 0 HD2 LYS A 64 17.066 2.986 -3.188 1.00 52.13 H new ATOM 0 HD3 LYS A 64 17.670 1.539 -2.406 1.00 52.13 H new ATOM 0 HE2 LYS A 64 19.440 1.359 -4.177 1.00 70.33 H new ATOM 0 HE3 LYS A 64 18.860 2.857 -4.878 1.00 70.33 H new ATOM 0 HZ1 LYS A 64 20.732 3.236 -3.426 1.00 73.05 H new ATOM 0 HZ2 LYS A 64 19.345 3.987 -2.796 1.00 73.05 H new ATOM 0 HZ3 LYS A 64 19.908 2.536 -2.117 1.00 73.05 H new ATOM 1089 N ALA A 65 15.271 1.272 -0.542 1.00 74.33 N ATOM 1090 CA ALA A 65 15.889 1.884 0.618 1.00 43.43 C ATOM 1091 C ALA A 65 15.623 1.081 1.876 1.00 23.44 C ATOM 1092 O ALA A 65 16.526 0.865 2.693 1.00 12.34 O ATOM 1093 CB ALA A 65 15.424 3.319 0.783 1.00 24.01 C ATOM 0 H ALA A 65 14.310 1.561 -0.726 1.00 74.33 H new ATOM 0 HA ALA A 65 16.967 1.891 0.454 1.00 43.43 H new ATOM 0 HB1 ALA A 65 15.901 3.757 1.660 1.00 24.01 H new ATOM 0 HB2 ALA A 65 15.695 3.893 -0.103 1.00 24.01 H new ATOM 0 HB3 ALA A 65 14.342 3.338 0.911 1.00 24.01 H new ATOM 1099 N LEU A 66 14.398 0.617 2.026 1.00 22.42 N ATOM 1100 CA LEU A 66 14.024 -0.110 3.234 1.00 53.20 C ATOM 1101 C LEU A 66 14.270 -1.605 3.143 1.00 35.10 C ATOM 1102 O LEU A 66 14.670 -2.220 4.128 1.00 25.50 O ATOM 1103 CB LEU A 66 12.569 0.171 3.685 1.00 73.44 C ATOM 1104 CG LEU A 66 12.248 1.572 4.271 1.00 52.14 C ATOM 1105 CD1 LEU A 66 13.102 1.861 5.490 1.00 65.14 C ATOM 1106 CD2 LEU A 66 12.394 2.684 3.242 1.00 3.42 C ATOM 0 H LEU A 66 13.651 0.725 1.340 1.00 22.42 H new ATOM 0 HA LEU A 66 14.693 0.282 4.000 1.00 53.20 H new ATOM 0 HB2 LEU A 66 11.916 0.010 2.827 1.00 73.44 H new ATOM 0 HB3 LEU A 66 12.301 -0.574 4.434 1.00 73.44 H new ATOM 0 HG LEU A 66 11.201 1.550 4.573 1.00 52.14 H new ATOM 0 HD11 LEU A 66 12.857 2.849 5.880 1.00 65.14 H new ATOM 0 HD12 LEU A 66 12.909 1.110 6.256 1.00 65.14 H new ATOM 0 HD13 LEU A 66 14.155 1.832 5.211 1.00 65.14 H new ATOM 0 HD21 LEU A 66 12.158 3.642 3.705 1.00 3.42 H new ATOM 0 HD22 LEU A 66 13.419 2.704 2.870 1.00 3.42 H new ATOM 0 HD23 LEU A 66 11.710 2.504 2.412 1.00 3.42 H new ATOM 1118 N ASN A 67 14.047 -2.194 1.983 1.00 12.35 N ATOM 1119 CA ASN A 67 14.183 -3.653 1.866 1.00 55.44 C ATOM 1120 C ASN A 67 15.631 -4.028 1.601 1.00 31.52 C ATOM 1121 O ASN A 67 16.107 -5.060 2.066 1.00 70.33 O ATOM 1122 CB ASN A 67 13.290 -4.191 0.759 1.00 12.42 C ATOM 1123 CG ASN A 67 13.121 -5.689 0.809 1.00 62.34 C ATOM 1124 OD1 ASN A 67 13.896 -6.445 0.225 1.00 34.54 O ATOM 1125 ND2 ASN A 67 12.108 -6.127 1.510 1.00 2.44 N ATOM 0 H ASN A 67 13.778 -1.711 1.126 1.00 12.35 H new ATOM 0 HA ASN A 67 13.870 -4.102 2.809 1.00 55.44 H new ATOM 0 HB2 ASN A 67 12.310 -3.719 0.829 1.00 12.42 H new ATOM 0 HB3 ASN A 67 13.710 -3.911 -0.207 1.00 12.42 H new ATOM 0 HD21 ASN A 67 11.937 -7.130 1.588 1.00 2.44 H new ATOM 0 HD22 ASN A 67 11.489 -5.466 1.979 1.00 2.44 H new ATOM 1132 N LYS A 68 16.310 -3.152 0.849 1.00 71.44 N ATOM 1133 CA LYS A 68 17.741 -3.242 0.511 1.00 60.33 C ATOM 1134 C LYS A 68 18.189 -4.630 0.012 1.00 53.31 C ATOM 1135 O LYS A 68 18.792 -5.411 0.781 1.00 37.25 O ATOM 1136 CB LYS A 68 18.648 -2.660 1.641 1.00 50.22 C ATOM 1137 CG LYS A 68 18.513 -3.306 3.014 1.00 2.40 C ATOM 1138 CD LYS A 68 19.433 -2.648 4.025 1.00 41.22 C ATOM 1139 CE LYS A 68 20.906 -2.828 3.682 1.00 74.03 C ATOM 1140 NZ LYS A 68 21.301 -4.253 3.617 1.00 21.31 N ATOM 1141 OXT LYS A 68 17.924 -4.941 -1.179 1.00 37.25 O ATOM 0 H LYS A 68 15.863 -2.330 0.443 1.00 71.44 H new ATOM 0 HA LYS A 68 17.879 -2.598 -0.358 1.00 60.33 H new ATOM 0 HB2 LYS A 68 19.687 -2.745 1.323 1.00 50.22 H new ATOM 0 HB3 LYS A 68 18.431 -1.596 1.740 1.00 50.22 H new ATOM 0 HG2 LYS A 68 17.480 -3.229 3.355 1.00 2.40 H new ATOM 0 HG3 LYS A 68 18.747 -4.368 2.943 1.00 2.40 H new ATOM 0 HD2 LYS A 68 19.204 -1.584 4.080 1.00 41.22 H new ATOM 0 HD3 LYS A 68 19.240 -3.067 5.013 1.00 41.22 H new ATOM 0 HE2 LYS A 68 21.114 -2.352 2.724 1.00 74.03 H new ATOM 0 HE3 LYS A 68 21.515 -2.319 4.429 1.00 74.03 H new ATOM 0 HZ1 LYS A 68 22.337 -4.324 3.567 1.00 21.31 H new ATOM 0 HZ2 LYS A 68 20.961 -4.747 4.467 1.00 21.31 H new ATOM 0 HZ3 LYS A 68 20.883 -4.691 2.772 1.00 21.31 H new