USER MOD reduce.3.24.130724 H: found=0, std=0, add=579, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 568 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 67 CYS SG : rot 137:sc= 2 USER MOD Set 1.2: A 70 CYS SG : rot -41:sc= 1.36 USER MOD Set 1.3: A 83 HIS : no HE2:sc= 0.681 K(o=4.3,f=-2.8) USER MOD Set 1.4: A 88 HIS : no HD1:sc= 0.291 K(o=4.3,f=-2.9) USER MOD Set 2.1: A 74 CYS SG : rot 130:sc= -0.228 USER MOD Set 2.2: A 79 HIS : no HE2:sc= 0.284 K(o=0.056,f=-2.6!) USER MOD Set 3.1: A 45 TYR OH : rot 180:sc= 0.436 USER MOD Set 3.2: A 47 SER OG : rot 130:sc= 1.09 USER MOD Set 3.3: A 52 ASN : amide:sc= 1.24 K(o=2.8,f=1.3) USER MOD Set 4.1: A 40 CYS SG : rot 11:sc= 2.05 USER MOD Set 4.2: A 43 CYS SG : rot -41:sc= 1.08 USER MOD Set 4.3: A 56 HIS : no HE2:sc= 0.167 K(o=3.7,f=-2.4) USER MOD Set 4.4: A 60 HIS : no HD1:sc= 0.451 K(o=3.7,f=-1.9) USER MOD Set 5.1: A 12 CYS SG : rot 147:sc= 2.25 USER MOD Set 5.2: A 15 CYS SG : rot -41:sc= 2.18 USER MOD Set 5.3: A 17 LYS NZ :NH3+ 162:sc= 1.44 (180deg=-0.244) USER MOD Set 5.4: A 28 HIS : no HE2:sc= -0.0687 K(o=5.8,f=2.3) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.122 X(o=-0.12,f=-0.12) USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= 1.64 (180deg=1.54) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.03 X(o=-0.03,f=-0.4) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 44 SER OG : rot 180:sc= 0.00675 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= 0.931 K(o=0.93,f=-3.8!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 SER OG : rot 180:sc= 0.0526 USER MOD Single : A 77 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0138) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 109 N PHE A 10 -2.421 16.057 -12.272 1.00 0.00 N ATOM 110 CA PHE A 10 -1.167 15.294 -12.246 1.00 0.00 C ATOM 111 C PHE A 10 -1.309 13.994 -13.058 1.00 0.00 C ATOM 112 O PHE A 10 -2.330 13.315 -12.959 1.00 0.00 O ATOM 113 CB PHE A 10 -0.790 15.025 -10.779 1.00 0.00 C ATOM 114 CG PHE A 10 -0.658 16.279 -9.932 1.00 0.00 C ATOM 115 CD1 PHE A 10 -1.782 16.811 -9.270 1.00 0.00 C ATOM 116 CD2 PHE A 10 0.582 16.939 -9.835 1.00 0.00 C ATOM 117 CE1 PHE A 10 -1.668 17.988 -8.509 1.00 0.00 C ATOM 118 CE2 PHE A 10 0.696 18.119 -9.076 1.00 0.00 C ATOM 119 CZ PHE A 10 -0.426 18.636 -8.405 1.00 0.00 C ATOM 0 HA PHE A 10 -0.365 15.865 -12.713 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.545 14.377 -10.334 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.154 14.480 -10.752 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.737 16.312 -9.347 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.447 16.539 -10.344 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.533 18.393 -8.006 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.646 18.628 -9.009 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.333 19.532 -7.809 1.00 0.00 H new ATOM 129 N THR A 11 -0.298 13.628 -13.854 1.00 0.00 N ATOM 130 CA THR A 11 -0.393 12.533 -14.839 1.00 0.00 C ATOM 131 C THR A 11 0.822 11.599 -14.781 1.00 0.00 C ATOM 132 O THR A 11 1.964 12.063 -14.729 1.00 0.00 O ATOM 133 CB THR A 11 -0.560 13.114 -16.256 1.00 0.00 C ATOM 134 OG1 THR A 11 -1.634 14.032 -16.292 1.00 0.00 O ATOM 135 CG2 THR A 11 -0.871 12.047 -17.302 1.00 0.00 C ATOM 0 H THR A 11 0.615 14.082 -13.837 1.00 0.00 H new ATOM 0 HA THR A 11 -1.269 11.936 -14.588 1.00 0.00 H new ATOM 0 HB THR A 11 0.393 13.589 -16.489 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.725 14.393 -17.198 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.978 12.516 -18.280 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.058 11.321 -17.334 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.800 11.540 -17.040 1.00 0.00 H new ATOM 143 N CYS A 12 0.578 10.285 -14.823 1.00 0.00 N ATOM 144 CA CYS A 12 1.601 9.240 -14.860 1.00 0.00 C ATOM 145 C CYS A 12 2.342 9.210 -16.210 1.00 0.00 C ATOM 146 O CYS A 12 1.728 9.242 -17.279 1.00 0.00 O ATOM 147 CB CYS A 12 0.918 7.907 -14.527 1.00 0.00 C ATOM 148 SG CYS A 12 2.124 6.550 -14.541 1.00 0.00 S ATOM 0 H CYS A 12 -0.370 9.909 -14.832 1.00 0.00 H new ATOM 0 HA CYS A 12 2.375 9.443 -14.120 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.444 7.970 -13.547 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.128 7.706 -15.251 1.00 0.00 H new ATOM 0 HG CYS A 12 1.787 5.660 -13.655 1.00 0.00 H new ATOM 153 N GLU A 13 3.671 9.119 -16.164 1.00 0.00 N ATOM 154 CA GLU A 13 4.528 9.019 -17.354 1.00 0.00 C ATOM 155 C GLU A 13 4.695 7.579 -17.879 1.00 0.00 C ATOM 156 O GLU A 13 5.237 7.382 -18.970 1.00 0.00 O ATOM 157 CB GLU A 13 5.881 9.706 -17.088 1.00 0.00 C ATOM 158 CG GLU A 13 6.763 8.981 -16.061 1.00 0.00 C ATOM 159 CD GLU A 13 8.075 9.755 -15.830 1.00 0.00 C ATOM 160 OE1 GLU A 13 9.030 9.599 -16.630 1.00 0.00 O ATOM 161 OE2 GLU A 13 8.160 10.540 -14.852 1.00 0.00 O ATOM 0 H GLU A 13 4.194 9.112 -15.288 1.00 0.00 H new ATOM 0 HA GLU A 13 4.020 9.547 -18.161 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.427 9.785 -18.028 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.698 10.722 -16.740 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.224 8.879 -15.119 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.986 7.973 -16.412 1.00 0.00 H new ATOM 168 N TYR A 14 4.219 6.574 -17.129 1.00 0.00 N ATOM 169 CA TYR A 14 4.387 5.147 -17.446 1.00 0.00 C ATOM 170 C TYR A 14 3.103 4.469 -17.957 1.00 0.00 C ATOM 171 O TYR A 14 3.194 3.552 -18.778 1.00 0.00 O ATOM 172 CB TYR A 14 4.916 4.414 -16.208 1.00 0.00 C ATOM 173 CG TYR A 14 6.263 4.885 -15.690 1.00 0.00 C ATOM 174 CD1 TYR A 14 7.447 4.436 -16.305 1.00 0.00 C ATOM 175 CD2 TYR A 14 6.331 5.743 -14.574 1.00 0.00 C ATOM 176 CE1 TYR A 14 8.701 4.844 -15.808 1.00 0.00 C ATOM 177 CE2 TYR A 14 7.582 6.149 -14.072 1.00 0.00 C ATOM 178 CZ TYR A 14 8.771 5.701 -14.688 1.00 0.00 C ATOM 179 OH TYR A 14 9.978 6.096 -14.193 1.00 0.00 O ATOM 0 H TYR A 14 3.696 6.733 -16.268 1.00 0.00 H new ATOM 0 HA TYR A 14 5.103 5.086 -18.266 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.184 4.516 -15.407 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.988 3.352 -16.441 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.394 3.778 -17.159 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.423 6.089 -14.104 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.608 4.501 -16.284 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.632 6.804 -13.215 1.00 0.00 H new ATOM 0 HH TYR A 14 9.839 6.685 -13.422 1.00 0.00 H new ATOM 189 N CYS A 15 1.919 4.908 -17.498 1.00 0.00 N ATOM 190 CA CYS A 15 0.611 4.362 -17.903 1.00 0.00 C ATOM 191 C CYS A 15 -0.462 5.422 -18.262 1.00 0.00 C ATOM 192 O CYS A 15 -1.613 5.073 -18.538 1.00 0.00 O ATOM 193 CB CYS A 15 0.143 3.318 -16.877 1.00 0.00 C ATOM 194 SG CYS A 15 -0.292 4.046 -15.282 1.00 0.00 S ATOM 0 H CYS A 15 1.842 5.667 -16.822 1.00 0.00 H new ATOM 0 HA CYS A 15 0.758 3.858 -18.858 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.721 2.786 -17.276 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.932 2.580 -16.731 1.00 0.00 H new ATOM 0 HG CYS A 15 0.572 4.968 -14.975 1.00 0.00 H new ATOM 199 N ASN A 16 -0.084 6.707 -18.308 1.00 0.00 N ATOM 200 CA ASN A 16 -0.916 7.848 -18.729 1.00 0.00 C ATOM 201 C ASN A 16 -2.213 8.080 -17.910 1.00 0.00 C ATOM 202 O ASN A 16 -3.082 8.854 -18.317 1.00 0.00 O ATOM 203 CB ASN A 16 -1.097 7.794 -20.263 1.00 0.00 C ATOM 204 CG ASN A 16 -1.576 9.105 -20.872 1.00 0.00 C ATOM 205 OD1 ASN A 16 -2.664 9.208 -21.425 1.00 0.00 O ATOM 206 ND2 ASN A 16 -0.766 10.141 -20.830 1.00 0.00 N ATOM 0 H ASN A 16 0.857 6.996 -18.040 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.377 8.763 -18.481 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.148 7.516 -20.722 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.811 7.008 -20.508 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.045 11.024 -21.257 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.141 10.061 -20.371 1.00 0.00 H new ATOM 213 N LYS A 17 -2.338 7.455 -16.731 1.00 0.00 N ATOM 214 CA LYS A 17 -3.409 7.720 -15.756 1.00 0.00 C ATOM 215 C LYS A 17 -3.336 9.145 -15.208 1.00 0.00 C ATOM 216 O LYS A 17 -2.254 9.716 -15.070 1.00 0.00 O ATOM 217 CB LYS A 17 -3.334 6.722 -14.597 1.00 0.00 C ATOM 218 CG LYS A 17 -3.802 5.323 -15.003 1.00 0.00 C ATOM 219 CD LYS A 17 -3.585 4.378 -13.814 1.00 0.00 C ATOM 220 CE LYS A 17 -3.800 2.900 -14.141 1.00 0.00 C ATOM 221 NZ LYS A 17 -2.934 2.437 -15.261 1.00 0.00 N ATOM 0 H LYS A 17 -1.685 6.736 -16.421 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.359 7.604 -16.278 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.308 6.668 -14.233 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.947 7.082 -13.771 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.855 5.342 -15.286 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.245 4.974 -15.872 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.570 4.512 -13.438 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.263 4.663 -13.009 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.595 2.300 -13.254 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.846 2.736 -14.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.880 1.398 -15.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.337 2.755 -16.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.979 2.834 -15.149 1.00 0.00 H new ATOM 235 N VAL A 18 -4.501 9.683 -14.858 1.00 0.00 N ATOM 236 CA VAL A 18 -4.694 11.068 -14.393 1.00 0.00 C ATOM 237 C VAL A 18 -5.211 11.087 -12.951 1.00 0.00 C ATOM 238 O VAL A 18 -6.114 10.325 -12.593 1.00 0.00 O ATOM 239 CB VAL A 18 -5.630 11.837 -15.349 1.00 0.00 C ATOM 240 CG1 VAL A 18 -5.775 13.302 -14.930 1.00 0.00 C ATOM 241 CG2 VAL A 18 -5.097 11.836 -16.790 1.00 0.00 C ATOM 0 H VAL A 18 -5.372 9.154 -14.889 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.730 11.577 -14.400 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.591 11.324 -15.299 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.441 13.815 -15.624 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.191 13.353 -13.924 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.797 13.783 -14.943 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.784 12.387 -17.432 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.116 12.311 -16.815 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.012 10.809 -17.146 1.00 0.00 H new ATOM 251 N PHE A 19 -4.644 11.972 -12.130 1.00 0.00 N ATOM 252 CA PHE A 19 -4.878 12.102 -10.690 1.00 0.00 C ATOM 253 C PHE A 19 -5.116 13.573 -10.302 1.00 0.00 C ATOM 254 O PHE A 19 -4.512 14.491 -10.865 1.00 0.00 O ATOM 255 CB PHE A 19 -3.680 11.508 -9.920 1.00 0.00 C ATOM 256 CG PHE A 19 -3.381 10.056 -10.257 1.00 0.00 C ATOM 257 CD1 PHE A 19 -4.046 9.016 -9.576 1.00 0.00 C ATOM 258 CD2 PHE A 19 -2.478 9.741 -11.291 1.00 0.00 C ATOM 259 CE1 PHE A 19 -3.836 7.676 -9.952 1.00 0.00 C ATOM 260 CE2 PHE A 19 -2.266 8.401 -11.663 1.00 0.00 C ATOM 261 CZ PHE A 19 -2.958 7.366 -11.008 1.00 0.00 C ATOM 0 H PHE A 19 -3.970 12.657 -12.472 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.778 11.548 -10.423 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.794 12.108 -10.130 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.874 11.589 -8.850 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.719 9.248 -8.763 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.946 10.531 -11.800 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.350 6.883 -9.429 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.570 8.166 -12.454 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.817 6.340 -11.313 1.00 0.00 H new ATOM 271 N LYS A 20 -5.989 13.803 -9.313 1.00 0.00 N ATOM 272 CA LYS A 20 -6.377 15.153 -8.852 1.00 0.00 C ATOM 273 C LYS A 20 -5.338 15.816 -7.937 1.00 0.00 C ATOM 274 O LYS A 20 -5.359 17.037 -7.776 1.00 0.00 O ATOM 275 CB LYS A 20 -7.740 15.090 -8.140 1.00 0.00 C ATOM 276 CG LYS A 20 -8.875 14.582 -9.047 1.00 0.00 C ATOM 277 CD LYS A 20 -10.261 14.675 -8.385 1.00 0.00 C ATOM 278 CE LYS A 20 -10.320 13.895 -7.067 1.00 0.00 C ATOM 279 NZ LYS A 20 -11.680 13.890 -6.480 1.00 0.00 N ATOM 0 H LYS A 20 -6.454 13.053 -8.802 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.441 15.776 -9.744 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.659 14.437 -7.271 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.996 16.083 -7.770 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.880 15.160 -9.971 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.678 13.545 -9.320 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.505 15.721 -8.199 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.016 14.289 -9.069 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.997 12.868 -7.240 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.621 14.334 -6.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.643 13.486 -5.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.041 14.864 -6.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.312 13.316 -7.074 1.00 0.00 H new ATOM 293 N PHE A 21 -4.441 15.027 -7.339 1.00 0.00 N ATOM 294 CA PHE A 21 -3.498 15.467 -6.305 1.00 0.00 C ATOM 295 C PHE A 21 -2.091 14.889 -6.514 1.00 0.00 C ATOM 296 O PHE A 21 -1.933 13.766 -7.005 1.00 0.00 O ATOM 297 CB PHE A 21 -4.032 15.067 -4.917 1.00 0.00 C ATOM 298 CG PHE A 21 -5.501 15.366 -4.657 1.00 0.00 C ATOM 299 CD1 PHE A 21 -5.954 16.698 -4.579 1.00 0.00 C ATOM 300 CD2 PHE A 21 -6.422 14.309 -4.497 1.00 0.00 C ATOM 301 CE1 PHE A 21 -7.317 16.969 -4.356 1.00 0.00 C ATOM 302 CE2 PHE A 21 -7.782 14.581 -4.266 1.00 0.00 C ATOM 303 CZ PHE A 21 -8.231 15.912 -4.199 1.00 0.00 C ATOM 0 H PHE A 21 -4.348 14.037 -7.567 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.413 16.551 -6.375 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -3.870 13.998 -4.781 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.438 15.578 -4.160 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.254 17.513 -4.691 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.081 13.286 -4.552 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.662 17.991 -4.305 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.482 13.768 -4.140 1.00 0.00 H new ATOM 0 HZ PHE A 21 -9.276 16.122 -4.027 1.00 0.00 H new ATOM 313 N LYS A 22 -1.060 15.628 -6.082 1.00 0.00 N ATOM 314 CA LYS A 22 0.352 15.222 -6.202 1.00 0.00 C ATOM 315 C LYS A 22 0.657 13.955 -5.396 1.00 0.00 C ATOM 316 O LYS A 22 1.318 13.054 -5.906 1.00 0.00 O ATOM 317 CB LYS A 22 1.252 16.400 -5.785 1.00 0.00 C ATOM 318 CG LYS A 22 2.736 16.138 -6.096 1.00 0.00 C ATOM 319 CD LYS A 22 3.648 17.304 -5.685 1.00 0.00 C ATOM 320 CE LYS A 22 3.434 18.555 -6.548 1.00 0.00 C ATOM 321 NZ LYS A 22 4.365 19.648 -6.162 1.00 0.00 N ATOM 0 H LYS A 22 -1.182 16.536 -5.634 1.00 0.00 H new ATOM 0 HA LYS A 22 0.559 14.969 -7.242 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.928 17.303 -6.303 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.134 16.585 -4.717 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.056 15.233 -5.579 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.851 15.952 -7.164 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.464 17.553 -4.640 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.689 16.990 -5.760 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.582 18.304 -7.598 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.405 18.898 -6.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.194 20.478 -6.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.206 19.904 -5.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.347 19.327 -6.285 1.00 0.00 H new ATOM 335 N HIS A 23 0.131 13.849 -4.172 1.00 0.00 N ATOM 336 CA HIS A 23 0.322 12.672 -3.315 1.00 0.00 C ATOM 337 C HIS A 23 -0.312 11.402 -3.910 1.00 0.00 C ATOM 338 O HIS A 23 0.275 10.325 -3.816 1.00 0.00 O ATOM 339 CB HIS A 23 -0.191 12.954 -1.894 1.00 0.00 C ATOM 340 CG HIS A 23 -1.681 13.186 -1.785 1.00 0.00 C ATOM 341 ND1 HIS A 23 -2.655 12.223 -1.629 1.00 0.00 N ATOM 342 CD2 HIS A 23 -2.316 14.397 -1.801 1.00 0.00 C ATOM 343 CE1 HIS A 23 -3.849 12.839 -1.564 1.00 0.00 C ATOM 344 NE2 HIS A 23 -3.690 14.172 -1.654 1.00 0.00 N ATOM 0 H HIS A 23 -0.441 14.578 -3.745 1.00 0.00 H new ATOM 0 HA HIS A 23 1.393 12.477 -3.259 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.078 12.114 -1.254 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.327 13.830 -1.505 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.840 15.360 -1.908 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.799 12.336 -1.455 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.425 14.879 -1.622 1.00 0.00 H new ATOM 352 N SER A 24 -1.460 11.528 -4.587 1.00 0.00 N ATOM 353 CA SER A 24 -2.111 10.415 -5.297 1.00 0.00 C ATOM 354 C SER A 24 -1.244 9.880 -6.443 1.00 0.00 C ATOM 355 O SER A 24 -1.068 8.666 -6.556 1.00 0.00 O ATOM 356 CB SER A 24 -3.480 10.840 -5.836 1.00 0.00 C ATOM 357 OG SER A 24 -4.319 11.277 -4.783 1.00 0.00 O ATOM 0 H SER A 24 -1.968 12.410 -4.659 1.00 0.00 H new ATOM 0 HA SER A 24 -2.245 9.611 -4.573 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.357 11.641 -6.565 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.947 10.004 -6.356 1.00 0.00 H new ATOM 0 HG SER A 24 -5.188 11.546 -5.147 1.00 0.00 H new ATOM 363 N LEU A 25 -0.627 10.762 -7.243 1.00 0.00 N ATOM 364 CA LEU A 25 0.345 10.346 -8.262 1.00 0.00 C ATOM 365 C LEU A 25 1.617 9.751 -7.631 1.00 0.00 C ATOM 366 O LEU A 25 2.066 8.690 -8.055 1.00 0.00 O ATOM 367 CB LEU A 25 0.661 11.515 -9.215 1.00 0.00 C ATOM 368 CG LEU A 25 1.733 11.169 -10.271 1.00 0.00 C ATOM 369 CD1 LEU A 25 1.331 10.006 -11.182 1.00 0.00 C ATOM 370 CD2 LEU A 25 2.014 12.369 -11.169 1.00 0.00 C ATOM 0 H LEU A 25 -0.785 11.769 -7.203 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.105 9.548 -8.853 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.255 11.819 -9.723 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.000 12.370 -8.630 1.00 0.00 H new ATOM 0 HG LEU A 25 2.616 10.882 -9.700 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.128 9.814 -11.901 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.163 9.113 -10.580 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.415 10.261 -11.715 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.772 12.103 -11.905 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.098 12.663 -11.681 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.373 13.201 -10.563 1.00 0.00 H new ATOM 382 N GLN A 26 2.185 10.378 -6.597 1.00 0.00 N ATOM 383 CA GLN A 26 3.396 9.879 -5.926 1.00 0.00 C ATOM 384 C GLN A 26 3.211 8.474 -5.330 1.00 0.00 C ATOM 385 O GLN A 26 4.099 7.629 -5.452 1.00 0.00 O ATOM 386 CB GLN A 26 3.830 10.869 -4.831 1.00 0.00 C ATOM 387 CG GLN A 26 4.515 12.130 -5.390 1.00 0.00 C ATOM 388 CD GLN A 26 5.900 11.889 -5.999 1.00 0.00 C ATOM 389 OE1 GLN A 26 6.495 10.823 -5.915 1.00 0.00 O ATOM 390 NE2 GLN A 26 6.478 12.885 -6.640 1.00 0.00 N ATOM 0 H GLN A 26 1.822 11.244 -6.200 1.00 0.00 H new ATOM 0 HA GLN A 26 4.175 9.798 -6.684 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.956 11.165 -4.251 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.512 10.366 -4.145 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.870 12.570 -6.151 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.608 12.862 -4.588 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.001 13.783 -6.723 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.402 12.758 -7.053 1.00 0.00 H new ATOM 399 N ALA A 27 2.044 8.192 -4.744 1.00 0.00 N ATOM 400 CA ALA A 27 1.700 6.863 -4.244 1.00 0.00 C ATOM 401 C ALA A 27 1.413 5.857 -5.376 1.00 0.00 C ATOM 402 O ALA A 27 1.771 4.685 -5.255 1.00 0.00 O ATOM 403 CB ALA A 27 0.511 7.012 -3.296 1.00 0.00 C ATOM 0 H ALA A 27 1.309 8.885 -4.604 1.00 0.00 H new ATOM 0 HA ALA A 27 2.554 6.448 -3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.231 6.033 -2.906 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.785 7.667 -2.469 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.333 7.442 -3.835 1.00 0.00 H new ATOM 409 N HIS A 28 0.835 6.305 -6.498 1.00 0.00 N ATOM 410 CA HIS A 28 0.642 5.480 -7.694 1.00 0.00 C ATOM 411 C HIS A 28 1.976 5.059 -8.336 1.00 0.00 C ATOM 412 O HIS A 28 2.148 3.894 -8.689 1.00 0.00 O ATOM 413 CB HIS A 28 -0.244 6.231 -8.701 1.00 0.00 C ATOM 414 CG HIS A 28 -0.267 5.562 -10.049 1.00 0.00 C ATOM 415 ND1 HIS A 28 -0.924 4.397 -10.357 1.00 0.00 N ATOM 416 CD2 HIS A 28 0.478 5.913 -11.142 1.00 0.00 C ATOM 417 CE1 HIS A 28 -0.587 4.044 -11.603 1.00 0.00 C ATOM 418 NE2 HIS A 28 0.280 4.938 -12.140 1.00 0.00 N ATOM 0 H HIS A 28 0.486 7.258 -6.600 1.00 0.00 H new ATOM 0 HA HIS A 28 0.143 4.560 -7.391 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.260 6.294 -8.312 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.120 7.253 -8.811 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -1.559 3.888 -9.742 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.108 6.786 -11.225 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -0.956 3.166 -12.112 1.00 0.00 H new ATOM 426 N LEU A 29 2.944 5.979 -8.454 1.00 0.00 N ATOM 427 CA LEU A 29 4.242 5.736 -9.104 1.00 0.00 C ATOM 428 C LEU A 29 5.047 4.583 -8.472 1.00 0.00 C ATOM 429 O LEU A 29 5.879 3.982 -9.156 1.00 0.00 O ATOM 430 CB LEU A 29 5.061 7.043 -9.115 1.00 0.00 C ATOM 431 CG LEU A 29 4.586 8.097 -10.138 1.00 0.00 C ATOM 432 CD1 LEU A 29 5.300 9.424 -9.884 1.00 0.00 C ATOM 433 CD2 LEU A 29 4.868 7.685 -11.582 1.00 0.00 C ATOM 0 H LEU A 29 2.846 6.929 -8.095 1.00 0.00 H new ATOM 0 HA LEU A 29 4.035 5.416 -10.125 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.028 7.484 -8.119 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.103 6.800 -9.322 1.00 0.00 H new ATOM 0 HG LEU A 29 3.508 8.191 -10.007 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.961 10.164 -10.609 1.00 0.00 H new ATOM 0 HD12 LEU A 29 5.073 9.772 -8.876 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.376 9.283 -9.985 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.513 8.463 -12.258 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.941 7.547 -11.718 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.351 6.751 -11.801 1.00 0.00 H new ATOM 445 N ARG A 30 4.748 4.204 -7.219 1.00 0.00 N ATOM 446 CA ARG A 30 5.373 3.071 -6.507 1.00 0.00 C ATOM 447 C ARG A 30 5.239 1.724 -7.235 1.00 0.00 C ATOM 448 O ARG A 30 6.092 0.854 -7.049 1.00 0.00 O ATOM 449 CB ARG A 30 4.795 2.965 -5.085 1.00 0.00 C ATOM 450 CG ARG A 30 5.081 4.214 -4.230 1.00 0.00 C ATOM 451 CD ARG A 30 4.480 4.109 -2.821 1.00 0.00 C ATOM 452 NE ARG A 30 5.111 3.045 -2.011 1.00 0.00 N ATOM 453 CZ ARG A 30 6.235 3.121 -1.319 1.00 0.00 C ATOM 454 NH1 ARG A 30 6.962 4.202 -1.283 1.00 0.00 N ATOM 455 NH2 ARG A 30 6.659 2.094 -0.640 1.00 0.00 N ATOM 0 H ARG A 30 4.048 4.687 -6.657 1.00 0.00 H new ATOM 0 HA ARG A 30 6.441 3.286 -6.469 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.718 2.811 -5.146 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.215 2.088 -4.591 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.159 4.359 -4.153 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.676 5.094 -4.730 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.593 5.065 -2.310 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.410 3.914 -2.900 1.00 0.00 H new ATOM 0 HE ARG A 30 4.623 2.150 -1.983 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.670 5.031 -1.801 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.823 4.220 -0.737 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.123 1.226 -0.640 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.527 2.158 -0.108 1.00 0.00 H new ATOM 469 N ILE A 31 4.220 1.539 -8.085 1.00 0.00 N ATOM 470 CA ILE A 31 4.052 0.312 -8.888 1.00 0.00 C ATOM 471 C ILE A 31 5.056 0.225 -10.050 1.00 0.00 C ATOM 472 O ILE A 31 5.459 -0.870 -10.439 1.00 0.00 O ATOM 473 CB ILE A 31 2.599 0.142 -9.378 1.00 0.00 C ATOM 474 CG1 ILE A 31 2.258 1.042 -10.587 1.00 0.00 C ATOM 475 CG2 ILE A 31 1.610 0.286 -8.204 1.00 0.00 C ATOM 476 CD1 ILE A 31 0.809 0.917 -11.054 1.00 0.00 C ATOM 0 H ILE A 31 3.488 2.232 -8.238 1.00 0.00 H new ATOM 0 HA ILE A 31 4.272 -0.523 -8.223 1.00 0.00 H new ATOM 0 HB ILE A 31 2.496 -0.873 -9.761 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.458 2.081 -10.324 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.921 0.790 -11.415 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.591 0.163 -8.570 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.821 -0.477 -7.455 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.718 1.274 -7.756 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.643 1.577 -11.905 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.609 -0.113 -11.349 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.139 1.198 -10.241 1.00 0.00 H new ATOM 570 N PRO A 37 10.223 -9.600 -7.598 1.00 0.00 N ATOM 571 CA PRO A 37 10.221 -10.510 -8.750 1.00 0.00 C ATOM 572 C PRO A 37 8.873 -11.166 -9.085 1.00 0.00 C ATOM 573 O PRO A 37 8.551 -11.321 -10.265 1.00 0.00 O ATOM 574 CB PRO A 37 11.256 -11.585 -8.396 1.00 0.00 C ATOM 575 CG PRO A 37 11.211 -11.649 -6.871 1.00 0.00 C ATOM 576 CD PRO A 37 10.992 -10.185 -6.507 1.00 0.00 C ATOM 0 HA PRO A 37 10.448 -9.937 -9.649 1.00 0.00 H new ATOM 0 HB2 PRO A 37 11.003 -12.546 -8.844 1.00 0.00 H new ATOM 0 HB3 PRO A 37 12.249 -11.317 -8.756 1.00 0.00 H new ATOM 0 HG2 PRO A 37 10.402 -12.286 -6.512 1.00 0.00 H new ATOM 0 HG3 PRO A 37 12.137 -12.041 -6.450 1.00 0.00 H new ATOM 0 HD2 PRO A 37 10.456 -10.096 -5.562 1.00 0.00 H new ATOM 0 HD3 PRO A 37 11.944 -9.669 -6.383 1.00 0.00 H new ATOM 584 N TYR A 38 8.093 -11.580 -8.085 1.00 0.00 N ATOM 585 CA TYR A 38 6.901 -12.413 -8.290 1.00 0.00 C ATOM 586 C TYR A 38 5.670 -11.559 -8.617 1.00 0.00 C ATOM 587 O TYR A 38 4.891 -11.193 -7.734 1.00 0.00 O ATOM 588 CB TYR A 38 6.689 -13.355 -7.094 1.00 0.00 C ATOM 589 CG TYR A 38 7.902 -14.184 -6.707 1.00 0.00 C ATOM 590 CD1 TYR A 38 8.568 -14.974 -7.667 1.00 0.00 C ATOM 591 CD2 TYR A 38 8.348 -14.185 -5.373 1.00 0.00 C ATOM 592 CE1 TYR A 38 9.689 -15.742 -7.297 1.00 0.00 C ATOM 593 CE2 TYR A 38 9.453 -14.970 -4.995 1.00 0.00 C ATOM 594 CZ TYR A 38 10.139 -15.738 -5.959 1.00 0.00 C ATOM 595 OH TYR A 38 11.203 -16.500 -5.584 1.00 0.00 O ATOM 0 H TYR A 38 8.268 -11.348 -7.107 1.00 0.00 H new ATOM 0 HA TYR A 38 7.061 -13.046 -9.163 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.384 -12.761 -6.233 1.00 0.00 H new ATOM 0 HB3 TYR A 38 5.865 -14.030 -7.324 1.00 0.00 H new ATOM 0 HD1 TYR A 38 8.217 -14.990 -8.688 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.840 -13.581 -4.636 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.205 -16.335 -8.038 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.777 -14.984 -3.965 1.00 0.00 H new ATOM 0 HH TYR A 38 11.375 -16.374 -4.627 1.00 0.00 H new ATOM 605 N LYS A 39 5.516 -11.220 -9.900 1.00 0.00 N ATOM 606 CA LYS A 39 4.420 -10.396 -10.432 1.00 0.00 C ATOM 607 C LYS A 39 3.097 -11.167 -10.480 1.00 0.00 C ATOM 608 O LYS A 39 3.061 -12.346 -10.841 1.00 0.00 O ATOM 609 CB LYS A 39 4.798 -9.859 -11.822 1.00 0.00 C ATOM 610 CG LYS A 39 5.920 -8.813 -11.741 1.00 0.00 C ATOM 611 CD LYS A 39 6.450 -8.451 -13.133 1.00 0.00 C ATOM 612 CE LYS A 39 7.587 -7.430 -13.011 1.00 0.00 C ATOM 613 NZ LYS A 39 8.154 -7.082 -14.342 1.00 0.00 N ATOM 0 H LYS A 39 6.170 -11.520 -10.623 1.00 0.00 H new ATOM 0 HA LYS A 39 4.270 -9.554 -9.756 1.00 0.00 H new ATOM 0 HB2 LYS A 39 5.116 -10.686 -12.457 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.920 -9.415 -12.292 1.00 0.00 H new ATOM 0 HG2 LYS A 39 5.548 -7.915 -11.247 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.735 -9.199 -11.129 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.808 -9.347 -13.640 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.645 -8.040 -13.742 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.216 -6.527 -12.525 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.374 -7.834 -12.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.921 -6.389 -14.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.530 -7.940 -14.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.408 -6.673 -14.941 1.00 0.00 H new ATOM 627 N CYS A 40 2.009 -10.474 -10.155 1.00 0.00 N ATOM 628 CA CYS A 40 0.639 -10.962 -10.245 1.00 0.00 C ATOM 629 C CYS A 40 0.230 -11.170 -11.725 1.00 0.00 C ATOM 630 O CYS A 40 0.436 -10.272 -12.549 1.00 0.00 O ATOM 631 CB CYS A 40 -0.242 -9.939 -9.518 1.00 0.00 C ATOM 632 SG CYS A 40 -1.989 -10.439 -9.494 1.00 0.00 S ATOM 0 H CYS A 40 2.062 -9.517 -9.807 1.00 0.00 H new ATOM 0 HA CYS A 40 0.525 -11.938 -9.773 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.114 -9.816 -8.495 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.149 -8.969 -10.006 1.00 0.00 H new ATOM 0 HG CYS A 40 -2.094 -11.670 -9.897 1.00 0.00 H new ATOM 637 N PRO A 41 -0.374 -12.319 -12.089 1.00 0.00 N ATOM 638 CA PRO A 41 -0.978 -12.525 -13.404 1.00 0.00 C ATOM 639 C PRO A 41 -2.208 -11.638 -13.668 1.00 0.00 C ATOM 640 O PRO A 41 -2.650 -11.545 -14.816 1.00 0.00 O ATOM 641 CB PRO A 41 -1.371 -14.010 -13.450 1.00 0.00 C ATOM 642 CG PRO A 41 -0.507 -14.662 -12.376 1.00 0.00 C ATOM 643 CD PRO A 41 -0.405 -13.556 -11.331 1.00 0.00 C ATOM 0 HA PRO A 41 -0.265 -12.248 -14.180 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.433 -14.147 -13.244 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -1.178 -14.442 -14.432 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.970 -15.563 -11.972 1.00 0.00 H new ATOM 0 HG3 PRO A 41 0.471 -14.951 -12.760 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.255 -13.579 -10.649 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.494 -13.669 -10.724 1.00 0.00 H new ATOM 651 N GLN A 42 -2.787 -11.019 -12.627 1.00 0.00 N ATOM 652 CA GLN A 42 -4.082 -10.330 -12.692 1.00 0.00 C ATOM 653 C GLN A 42 -4.009 -8.802 -12.499 1.00 0.00 C ATOM 654 O GLN A 42 -4.891 -8.111 -13.019 1.00 0.00 O ATOM 655 CB GLN A 42 -5.058 -10.975 -11.691 1.00 0.00 C ATOM 656 CG GLN A 42 -5.303 -12.468 -11.973 1.00 0.00 C ATOM 657 CD GLN A 42 -6.357 -13.058 -11.041 1.00 0.00 C ATOM 658 OE1 GLN A 42 -6.060 -13.620 -9.996 1.00 0.00 O ATOM 659 NE2 GLN A 42 -7.628 -12.956 -11.375 1.00 0.00 N ATOM 0 H GLN A 42 -2.360 -10.984 -11.702 1.00 0.00 H new ATOM 0 HA GLN A 42 -4.449 -10.458 -13.710 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -4.664 -10.861 -10.681 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -6.009 -10.443 -11.724 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -5.622 -12.594 -13.008 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -4.369 -13.017 -11.858 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -7.891 -12.490 -12.243 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -8.348 -13.343 -10.765 1.00 0.00 H new ATOM 668 N CYS A 43 -2.999 -8.253 -11.803 1.00 0.00 N ATOM 669 CA CYS A 43 -2.819 -6.803 -11.654 1.00 0.00 C ATOM 670 C CYS A 43 -1.334 -6.369 -11.669 1.00 0.00 C ATOM 671 O CYS A 43 -0.430 -7.157 -11.955 1.00 0.00 O ATOM 672 CB CYS A 43 -3.589 -6.347 -10.401 1.00 0.00 C ATOM 673 SG CYS A 43 -2.847 -7.015 -8.898 1.00 0.00 S ATOM 0 H CYS A 43 -2.285 -8.805 -11.328 1.00 0.00 H new ATOM 0 HA CYS A 43 -3.236 -6.295 -12.523 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.597 -5.258 -10.352 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -4.627 -6.671 -10.472 1.00 0.00 H new ATOM 0 HG CYS A 43 -2.508 -8.254 -9.095 1.00 0.00 H new ATOM 678 N SER A 44 -1.084 -5.088 -11.387 1.00 0.00 N ATOM 679 CA SER A 44 0.248 -4.465 -11.327 1.00 0.00 C ATOM 680 C SER A 44 1.081 -4.860 -10.093 1.00 0.00 C ATOM 681 O SER A 44 2.239 -4.450 -9.969 1.00 0.00 O ATOM 682 CB SER A 44 0.081 -2.942 -11.387 1.00 0.00 C ATOM 683 OG SER A 44 -0.790 -2.501 -10.356 1.00 0.00 O ATOM 0 H SER A 44 -1.833 -4.426 -11.185 1.00 0.00 H new ATOM 0 HA SER A 44 0.810 -4.837 -12.184 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.052 -2.458 -11.283 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.318 -2.651 -12.359 1.00 0.00 H new ATOM 0 HG SER A 44 -0.887 -1.527 -10.404 1.00 0.00 H new ATOM 689 N TYR A 45 0.516 -5.656 -9.180 1.00 0.00 N ATOM 690 CA TYR A 45 1.155 -6.134 -7.958 1.00 0.00 C ATOM 691 C TYR A 45 2.368 -7.045 -8.219 1.00 0.00 C ATOM 692 O TYR A 45 2.410 -7.799 -9.193 1.00 0.00 O ATOM 693 CB TYR A 45 0.098 -6.877 -7.136 1.00 0.00 C ATOM 694 CG TYR A 45 0.576 -7.313 -5.761 1.00 0.00 C ATOM 695 CD1 TYR A 45 0.589 -6.373 -4.712 1.00 0.00 C ATOM 696 CD2 TYR A 45 1.017 -8.632 -5.526 1.00 0.00 C ATOM 697 CE1 TYR A 45 1.030 -6.749 -3.430 1.00 0.00 C ATOM 698 CE2 TYR A 45 1.452 -9.015 -4.241 1.00 0.00 C ATOM 699 CZ TYR A 45 1.460 -8.070 -3.187 1.00 0.00 C ATOM 700 OH TYR A 45 1.868 -8.410 -1.934 1.00 0.00 O ATOM 0 H TYR A 45 -0.440 -5.997 -9.280 1.00 0.00 H new ATOM 0 HA TYR A 45 1.546 -5.272 -7.417 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -0.774 -6.234 -7.019 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -0.227 -7.757 -7.692 1.00 0.00 H new ATOM 0 HD1 TYR A 45 0.259 -5.360 -4.892 1.00 0.00 H new ATOM 0 HD2 TYR A 45 1.021 -9.350 -6.333 1.00 0.00 H new ATOM 0 HE1 TYR A 45 1.039 -6.024 -2.630 1.00 0.00 H new ATOM 0 HE2 TYR A 45 1.779 -10.028 -4.061 1.00 0.00 H new ATOM 0 HH TYR A 45 2.134 -9.353 -1.921 1.00 0.00 H new ATOM 710 N ALA A 46 3.338 -7.003 -7.305 1.00 0.00 N ATOM 711 CA ALA A 46 4.460 -7.940 -7.242 1.00 0.00 C ATOM 712 C ALA A 46 4.919 -8.192 -5.795 1.00 0.00 C ATOM 713 O ALA A 46 4.954 -7.258 -4.989 1.00 0.00 O ATOM 714 CB ALA A 46 5.612 -7.406 -8.099 1.00 0.00 C ATOM 0 H ALA A 46 3.366 -6.298 -6.569 1.00 0.00 H new ATOM 0 HA ALA A 46 4.130 -8.901 -7.636 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.451 -8.101 -8.055 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.280 -7.303 -9.132 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.927 -6.433 -7.720 1.00 0.00 H new ATOM 720 N SER A 47 5.342 -9.422 -5.487 1.00 0.00 N ATOM 721 CA SER A 47 5.863 -9.827 -4.170 1.00 0.00 C ATOM 722 C SER A 47 7.309 -10.329 -4.217 1.00 0.00 C ATOM 723 O SER A 47 7.805 -10.779 -5.251 1.00 0.00 O ATOM 724 CB SER A 47 4.972 -10.897 -3.540 1.00 0.00 C ATOM 725 OG SER A 47 5.320 -11.032 -2.176 1.00 0.00 O ATOM 0 H SER A 47 5.333 -10.187 -6.162 1.00 0.00 H new ATOM 0 HA SER A 47 5.854 -8.926 -3.557 1.00 0.00 H new ATOM 0 HB2 SER A 47 3.922 -10.619 -3.636 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.099 -11.848 -4.058 1.00 0.00 H new ATOM 0 HG SER A 47 4.511 -10.983 -1.626 1.00 0.00 H new ATOM 731 N ALA A 48 7.982 -10.267 -3.068 1.00 0.00 N ATOM 732 CA ALA A 48 9.283 -10.890 -2.827 1.00 0.00 C ATOM 733 C ALA A 48 9.165 -12.350 -2.333 1.00 0.00 C ATOM 734 O ALA A 48 10.183 -13.032 -2.199 1.00 0.00 O ATOM 735 CB ALA A 48 10.050 -10.005 -1.837 1.00 0.00 C ATOM 0 H ALA A 48 7.625 -9.766 -2.254 1.00 0.00 H new ATOM 0 HA ALA A 48 9.830 -10.959 -3.767 1.00 0.00 H new ATOM 0 HB1 ALA A 48 11.027 -10.445 -1.637 1.00 0.00 H new ATOM 0 HB2 ALA A 48 10.180 -9.010 -2.263 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.489 -9.930 -0.906 1.00 0.00 H new ATOM 741 N ILE A 49 7.942 -12.837 -2.055 1.00 0.00 N ATOM 742 CA ILE A 49 7.670 -14.185 -1.523 1.00 0.00 C ATOM 743 C ILE A 49 6.532 -14.850 -2.313 1.00 0.00 C ATOM 744 O ILE A 49 5.438 -14.297 -2.438 1.00 0.00 O ATOM 745 CB ILE A 49 7.350 -14.133 -0.005 1.00 0.00 C ATOM 746 CG1 ILE A 49 8.370 -13.269 0.775 1.00 0.00 C ATOM 747 CG2 ILE A 49 7.284 -15.562 0.567 1.00 0.00 C ATOM 748 CD1 ILE A 49 8.142 -13.216 2.291 1.00 0.00 C ATOM 0 H ILE A 49 7.093 -12.290 -2.198 1.00 0.00 H new ATOM 0 HA ILE A 49 8.568 -14.791 -1.644 1.00 0.00 H new ATOM 0 HB ILE A 49 6.377 -13.657 0.116 1.00 0.00 H new ATOM 0 HG12 ILE A 49 9.372 -13.655 0.586 1.00 0.00 H new ATOM 0 HG13 ILE A 49 8.340 -12.253 0.382 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.059 -15.517 1.633 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.503 -16.123 0.054 1.00 0.00 H new ATOM 0 HG23 ILE A 49 8.243 -16.058 0.419 1.00 0.00 H new ATOM 0 HD11 ILE A 49 8.904 -12.588 2.752 1.00 0.00 H new ATOM 0 HD12 ILE A 49 7.156 -12.799 2.496 1.00 0.00 H new ATOM 0 HD13 ILE A 49 8.203 -14.223 2.704 1.00 0.00 H new ATOM 760 N LYS A 50 6.758 -16.075 -2.803 1.00 0.00 N ATOM 761 CA LYS A 50 5.765 -16.841 -3.588 1.00 0.00 C ATOM 762 C LYS A 50 4.513 -17.186 -2.771 1.00 0.00 C ATOM 763 O LYS A 50 3.394 -17.066 -3.268 1.00 0.00 O ATOM 764 CB LYS A 50 6.419 -18.113 -4.157 1.00 0.00 C ATOM 765 CG LYS A 50 7.497 -17.809 -5.206 1.00 0.00 C ATOM 766 CD LYS A 50 8.042 -19.060 -5.911 1.00 0.00 C ATOM 767 CE LYS A 50 7.012 -19.685 -6.863 1.00 0.00 C ATOM 768 NZ LYS A 50 7.570 -20.867 -7.570 1.00 0.00 N ATOM 0 H LYS A 50 7.639 -16.571 -2.669 1.00 0.00 H new ATOM 0 HA LYS A 50 5.433 -16.208 -4.411 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.863 -18.684 -3.341 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.650 -18.742 -4.605 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.083 -17.132 -5.954 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.323 -17.285 -4.724 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.939 -18.797 -6.471 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.337 -19.797 -5.164 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.127 -19.981 -6.300 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.691 -18.941 -7.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.848 -21.265 -8.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.400 -20.579 -8.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.853 -21.586 -6.874 1.00 0.00 H new ATOM 782 N ALA A 51 4.686 -17.534 -1.494 1.00 0.00 N ATOM 783 CA ALA A 51 3.589 -17.804 -0.559 1.00 0.00 C ATOM 784 C ALA A 51 2.769 -16.546 -0.192 1.00 0.00 C ATOM 785 O ALA A 51 1.587 -16.663 0.133 1.00 0.00 O ATOM 786 CB ALA A 51 4.182 -18.471 0.688 1.00 0.00 C ATOM 0 H ALA A 51 5.609 -17.638 -1.072 1.00 0.00 H new ATOM 0 HA ALA A 51 2.876 -18.469 -1.047 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.385 -18.683 1.401 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.672 -19.402 0.404 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.911 -17.803 1.146 1.00 0.00 H new ATOM 792 N ASN A 52 3.343 -15.341 -0.293 1.00 0.00 N ATOM 793 CA ASN A 52 2.589 -14.089 -0.159 1.00 0.00 C ATOM 794 C ASN A 52 1.760 -13.799 -1.424 1.00 0.00 C ATOM 795 O ASN A 52 0.585 -13.445 -1.312 1.00 0.00 O ATOM 796 CB ASN A 52 3.557 -12.948 0.184 1.00 0.00 C ATOM 797 CG ASN A 52 2.860 -11.599 0.209 1.00 0.00 C ATOM 798 OD1 ASN A 52 2.860 -10.869 -0.772 1.00 0.00 O ATOM 799 ND2 ASN A 52 2.230 -11.236 1.302 1.00 0.00 N ATOM 0 H ASN A 52 4.339 -15.207 -0.469 1.00 0.00 H new ATOM 0 HA ASN A 52 1.872 -14.182 0.657 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.013 -13.139 1.156 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.365 -12.925 -0.548 1.00 0.00 H new ATOM 0 HD21 ASN A 52 1.739 -10.343 1.335 1.00 0.00 H new ATOM 0 HD22 ASN A 52 2.232 -11.847 2.119 1.00 0.00 H new ATOM 806 N LEU A 53 2.312 -14.038 -2.621 1.00 0.00 N ATOM 807 CA LEU A 53 1.545 -13.942 -3.871 1.00 0.00 C ATOM 808 C LEU A 53 0.376 -14.952 -3.899 1.00 0.00 C ATOM 809 O LEU A 53 -0.724 -14.617 -4.337 1.00 0.00 O ATOM 810 CB LEU A 53 2.487 -14.108 -5.079 1.00 0.00 C ATOM 811 CG LEU A 53 1.805 -13.816 -6.433 1.00 0.00 C ATOM 812 CD1 LEU A 53 1.429 -12.339 -6.581 1.00 0.00 C ATOM 813 CD2 LEU A 53 2.739 -14.178 -7.585 1.00 0.00 C ATOM 0 H LEU A 53 3.289 -14.300 -2.750 1.00 0.00 H new ATOM 0 HA LEU A 53 1.094 -12.952 -3.929 1.00 0.00 H new ATOM 0 HB2 LEU A 53 3.341 -13.441 -4.959 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.877 -15.126 -5.089 1.00 0.00 H new ATOM 0 HG LEU A 53 0.898 -14.420 -6.462 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.952 -12.180 -7.548 1.00 0.00 H new ATOM 0 HD12 LEU A 53 0.739 -12.058 -5.786 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.328 -11.726 -6.515 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.245 -13.967 -8.534 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.652 -13.588 -7.512 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.987 -15.238 -7.533 1.00 0.00 H new ATOM 825 N ASN A 54 0.579 -16.149 -3.337 1.00 0.00 N ATOM 826 CA ASN A 54 -0.457 -17.174 -3.153 1.00 0.00 C ATOM 827 C ASN A 54 -1.646 -16.705 -2.280 1.00 0.00 C ATOM 828 O ASN A 54 -2.754 -17.220 -2.430 1.00 0.00 O ATOM 829 CB ASN A 54 0.219 -18.421 -2.555 1.00 0.00 C ATOM 830 CG ASN A 54 -0.675 -19.646 -2.601 1.00 0.00 C ATOM 831 OD1 ASN A 54 -1.476 -19.897 -1.712 1.00 0.00 O ATOM 832 ND2 ASN A 54 -0.573 -20.443 -3.637 1.00 0.00 N ATOM 0 H ASN A 54 1.492 -16.440 -2.988 1.00 0.00 H new ATOM 0 HA ASN A 54 -0.899 -17.398 -4.124 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.140 -18.627 -3.100 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.499 -18.218 -1.521 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.162 -21.273 -3.702 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.095 -20.233 -4.378 1.00 0.00 H new ATOM 839 N VAL A 55 -1.440 -15.716 -1.401 1.00 0.00 N ATOM 840 CA VAL A 55 -2.498 -15.053 -0.609 1.00 0.00 C ATOM 841 C VAL A 55 -3.066 -13.827 -1.336 1.00 0.00 C ATOM 842 O VAL A 55 -4.276 -13.608 -1.305 1.00 0.00 O ATOM 843 CB VAL A 55 -1.991 -14.704 0.806 1.00 0.00 C ATOM 844 CG1 VAL A 55 -3.035 -13.956 1.643 1.00 0.00 C ATOM 845 CG2 VAL A 55 -1.629 -15.982 1.575 1.00 0.00 C ATOM 0 H VAL A 55 -0.510 -15.341 -1.212 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.322 -15.758 -0.496 1.00 0.00 H new ATOM 0 HB VAL A 55 -1.122 -14.063 0.660 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.623 -13.737 2.628 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.300 -13.023 1.145 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.925 -14.575 1.752 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.273 -15.719 2.571 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -2.511 -16.617 1.661 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.846 -16.519 1.040 1.00 0.00 H new ATOM 855 N HIS A 56 -2.245 -13.062 -2.060 1.00 0.00 N ATOM 856 CA HIS A 56 -2.703 -11.932 -2.885 1.00 0.00 C ATOM 857 C HIS A 56 -3.706 -12.348 -3.975 1.00 0.00 C ATOM 858 O HIS A 56 -4.699 -11.656 -4.197 1.00 0.00 O ATOM 859 CB HIS A 56 -1.479 -11.236 -3.498 1.00 0.00 C ATOM 860 CG HIS A 56 -1.862 -10.189 -4.510 1.00 0.00 C ATOM 861 ND1 HIS A 56 -2.309 -8.921 -4.236 1.00 0.00 N ATOM 862 CD2 HIS A 56 -1.963 -10.374 -5.862 1.00 0.00 C ATOM 863 CE1 HIS A 56 -2.686 -8.350 -5.387 1.00 0.00 C ATOM 864 NE2 HIS A 56 -2.506 -9.203 -6.425 1.00 0.00 N ATOM 0 H HIS A 56 -1.236 -13.207 -2.093 1.00 0.00 H new ATOM 0 HA HIS A 56 -3.243 -11.240 -2.238 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -0.892 -10.773 -2.705 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -0.841 -11.981 -3.973 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -2.348 -8.488 -3.313 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -1.676 -11.263 -6.403 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -3.079 -7.348 -5.476 1.00 0.00 H new ATOM 872 N LEU A 57 -3.510 -13.500 -4.624 1.00 0.00 N ATOM 873 CA LEU A 57 -4.449 -14.033 -5.626 1.00 0.00 C ATOM 874 C LEU A 57 -5.860 -14.268 -5.055 1.00 0.00 C ATOM 875 O LEU A 57 -6.855 -14.095 -5.758 1.00 0.00 O ATOM 876 CB LEU A 57 -3.871 -15.336 -6.185 1.00 0.00 C ATOM 877 CG LEU A 57 -2.629 -15.130 -7.069 1.00 0.00 C ATOM 878 CD1 LEU A 57 -1.877 -16.450 -7.197 1.00 0.00 C ATOM 879 CD2 LEU A 57 -3.002 -14.644 -8.467 1.00 0.00 C ATOM 0 H LEU A 57 -2.695 -14.094 -4.471 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.563 -13.292 -6.418 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.611 -15.994 -5.355 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.640 -15.845 -6.766 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.007 -14.371 -6.595 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -0.996 -16.308 -7.823 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -1.569 -16.790 -6.209 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.528 -17.197 -7.651 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.097 -14.511 -9.059 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.646 -15.380 -8.948 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.530 -13.693 -8.393 1.00 0.00 H new ATOM 891 N ARG A 58 -5.957 -14.575 -3.755 1.00 0.00 N ATOM 892 CA ARG A 58 -7.222 -14.751 -3.008 1.00 0.00 C ATOM 893 C ARG A 58 -8.021 -13.448 -2.828 1.00 0.00 C ATOM 894 O ARG A 58 -9.183 -13.505 -2.427 1.00 0.00 O ATOM 895 CB ARG A 58 -6.965 -15.414 -1.638 1.00 0.00 C ATOM 896 CG ARG A 58 -6.029 -16.634 -1.699 1.00 0.00 C ATOM 897 CD ARG A 58 -5.752 -17.204 -0.304 1.00 0.00 C ATOM 898 NE ARG A 58 -4.630 -18.163 -0.335 1.00 0.00 N ATOM 899 CZ ARG A 58 -4.283 -19.003 0.623 1.00 0.00 C ATOM 900 NH1 ARG A 58 -4.945 -19.090 1.743 1.00 0.00 N ATOM 901 NH2 ARG A 58 -3.249 -19.778 0.483 1.00 0.00 N ATOM 0 H ARG A 58 -5.133 -14.714 -3.169 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.838 -15.409 -3.621 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -6.537 -14.674 -0.962 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -7.919 -15.722 -1.210 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.477 -17.406 -2.325 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -5.088 -16.348 -2.169 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.521 -16.392 0.385 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.647 -17.698 0.075 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.065 -18.178 -1.184 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.760 -18.497 1.901 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -4.648 -19.751 2.461 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.696 -19.741 -0.373 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -2.990 -20.423 1.230 1.00 0.00 H new ATOM 915 N LYS A 59 -7.430 -12.283 -3.138 1.00 0.00 N ATOM 916 CA LYS A 59 -8.108 -10.968 -3.180 1.00 0.00 C ATOM 917 C LYS A 59 -8.844 -10.718 -4.505 1.00 0.00 C ATOM 918 O LYS A 59 -9.778 -9.921 -4.547 1.00 0.00 O ATOM 919 CB LYS A 59 -7.103 -9.834 -2.904 1.00 0.00 C ATOM 920 CG LYS A 59 -6.333 -10.008 -1.584 1.00 0.00 C ATOM 921 CD LYS A 59 -5.410 -8.809 -1.317 1.00 0.00 C ATOM 922 CE LYS A 59 -4.580 -8.982 -0.036 1.00 0.00 C ATOM 923 NZ LYS A 59 -5.410 -8.911 1.197 1.00 0.00 N ATOM 0 H LYS A 59 -6.439 -12.223 -3.374 1.00 0.00 H new ATOM 0 HA LYS A 59 -8.865 -10.981 -2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -6.391 -9.782 -3.727 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -7.636 -8.883 -2.883 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -7.038 -10.118 -0.760 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -5.743 -10.923 -1.622 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -4.739 -8.674 -2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.010 -7.903 -1.238 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -4.065 -9.942 -0.068 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -3.812 -8.209 0.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -4.802 -9.033 2.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -5.882 -7.985 1.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -6.127 -9.664 1.177 1.00 0.00 H new ATOM 937 N HIS A 60 -8.454 -11.407 -5.582 1.00 0.00 N ATOM 938 CA HIS A 60 -9.064 -11.303 -6.919 1.00 0.00 C ATOM 939 C HIS A 60 -10.353 -12.146 -7.061 1.00 0.00 C ATOM 940 O HIS A 60 -10.482 -12.986 -7.956 1.00 0.00 O ATOM 941 CB HIS A 60 -8.010 -11.604 -7.998 1.00 0.00 C ATOM 942 CG HIS A 60 -6.930 -10.558 -8.101 1.00 0.00 C ATOM 943 ND1 HIS A 60 -7.126 -9.245 -8.457 1.00 0.00 N ATOM 944 CD2 HIS A 60 -5.584 -10.735 -7.926 1.00 0.00 C ATOM 945 CE1 HIS A 60 -5.937 -8.631 -8.489 1.00 0.00 C ATOM 946 NE2 HIS A 60 -4.944 -9.501 -8.181 1.00 0.00 N ATOM 0 H HIS A 60 -7.682 -12.073 -5.551 1.00 0.00 H new ATOM 0 HA HIS A 60 -9.401 -10.276 -7.063 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -7.550 -12.569 -7.784 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -8.508 -11.696 -8.963 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -5.097 -11.656 -7.643 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -5.789 -7.588 -8.727 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -3.944 -9.306 -8.142 1.00 0.00 H new ATOM 1012 N PHE A 65 -14.180 -1.111 -6.551 1.00 0.00 N ATOM 1013 CA PHE A 65 -14.640 0.278 -6.551 1.00 0.00 C ATOM 1014 C PHE A 65 -13.586 1.155 -5.848 1.00 0.00 C ATOM 1015 O PHE A 65 -12.868 0.662 -4.972 1.00 0.00 O ATOM 1016 CB PHE A 65 -15.998 0.354 -5.839 1.00 0.00 C ATOM 1017 CG PHE A 65 -17.012 -0.690 -6.272 1.00 0.00 C ATOM 1018 CD1 PHE A 65 -17.498 -0.711 -7.593 1.00 0.00 C ATOM 1019 CD2 PHE A 65 -17.454 -1.660 -5.352 1.00 0.00 C ATOM 1020 CE1 PHE A 65 -18.439 -1.682 -7.984 1.00 0.00 C ATOM 1021 CE2 PHE A 65 -18.394 -2.630 -5.742 1.00 0.00 C ATOM 1022 CZ PHE A 65 -18.894 -2.634 -7.054 1.00 0.00 C ATOM 0 HA PHE A 65 -14.766 0.644 -7.570 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -15.834 0.256 -4.766 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -16.424 1.343 -6.007 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -17.148 0.019 -8.308 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -17.069 -1.659 -4.343 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -18.811 -1.696 -8.998 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -18.731 -3.372 -5.033 1.00 0.00 H new ATOM 0 HZ PHE A 65 -19.629 -3.369 -7.349 1.00 0.00 H new ATOM 1032 N ALA A 66 -13.478 2.436 -6.212 1.00 0.00 N ATOM 1033 CA ALA A 66 -12.384 3.321 -5.784 1.00 0.00 C ATOM 1034 C ALA A 66 -12.854 4.604 -5.070 1.00 0.00 C ATOM 1035 O ALA A 66 -13.892 5.181 -5.411 1.00 0.00 O ATOM 1036 CB ALA A 66 -11.523 3.653 -7.010 1.00 0.00 C ATOM 0 H ALA A 66 -14.155 2.896 -6.820 1.00 0.00 H new ATOM 0 HA ALA A 66 -11.801 2.786 -5.034 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -10.705 4.309 -6.713 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -11.116 2.733 -7.429 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -12.136 4.153 -7.760 1.00 0.00 H new ATOM 1042 N CYS A 67 -12.047 5.069 -4.111 1.00 0.00 N ATOM 1043 CA CYS A 67 -12.222 6.330 -3.393 1.00 0.00 C ATOM 1044 C CYS A 67 -12.009 7.556 -4.309 1.00 0.00 C ATOM 1045 O CYS A 67 -11.234 7.521 -5.271 1.00 0.00 O ATOM 1046 CB CYS A 67 -11.273 6.292 -2.190 1.00 0.00 C ATOM 1047 SG CYS A 67 -11.506 7.719 -1.084 1.00 0.00 S ATOM 0 H CYS A 67 -11.222 4.555 -3.803 1.00 0.00 H new ATOM 0 HA CYS A 67 -13.248 6.440 -3.043 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -11.435 5.371 -1.631 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -10.242 6.273 -2.543 1.00 0.00 H new ATOM 0 HG CYS A 67 -11.491 7.317 0.152 1.00 0.00 H new ATOM 1052 N ASP A 68 -12.707 8.648 -3.996 1.00 0.00 N ATOM 1053 CA ASP A 68 -12.593 9.950 -4.672 1.00 0.00 C ATOM 1054 C ASP A 68 -11.638 10.920 -3.939 1.00 0.00 C ATOM 1055 O ASP A 68 -11.389 12.030 -4.415 1.00 0.00 O ATOM 1056 CB ASP A 68 -14.005 10.532 -4.861 1.00 0.00 C ATOM 1057 CG ASP A 68 -14.022 11.792 -5.747 1.00 0.00 C ATOM 1058 OD1 ASP A 68 -13.476 11.758 -6.878 1.00 0.00 O ATOM 1059 OD2 ASP A 68 -14.575 12.833 -5.324 1.00 0.00 O ATOM 0 H ASP A 68 -13.392 8.655 -3.240 1.00 0.00 H new ATOM 0 HA ASP A 68 -12.137 9.804 -5.651 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -14.649 9.773 -5.306 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -14.426 10.775 -3.885 1.00 0.00 H new ATOM 1064 N TYR A 69 -11.089 10.512 -2.790 1.00 0.00 N ATOM 1065 CA TYR A 69 -10.298 11.367 -1.893 1.00 0.00 C ATOM 1066 C TYR A 69 -8.903 10.799 -1.553 1.00 0.00 C ATOM 1067 O TYR A 69 -8.037 11.551 -1.097 1.00 0.00 O ATOM 1068 CB TYR A 69 -11.115 11.611 -0.617 1.00 0.00 C ATOM 1069 CG TYR A 69 -12.499 12.197 -0.832 1.00 0.00 C ATOM 1070 CD1 TYR A 69 -12.659 13.586 -1.002 1.00 0.00 C ATOM 1071 CD2 TYR A 69 -13.625 11.349 -0.861 1.00 0.00 C ATOM 1072 CE1 TYR A 69 -13.943 14.129 -1.200 1.00 0.00 C ATOM 1073 CE2 TYR A 69 -14.909 11.889 -1.063 1.00 0.00 C ATOM 1074 CZ TYR A 69 -15.073 13.281 -1.230 1.00 0.00 C ATOM 1075 OH TYR A 69 -16.321 13.796 -1.413 1.00 0.00 O ATOM 0 H TYR A 69 -11.184 9.556 -2.448 1.00 0.00 H new ATOM 0 HA TYR A 69 -10.100 12.303 -2.416 1.00 0.00 H new ATOM 0 HB2 TYR A 69 -11.218 10.665 -0.085 1.00 0.00 H new ATOM 0 HB3 TYR A 69 -10.552 12.282 0.032 1.00 0.00 H new ATOM 0 HD1 TYR A 69 -11.796 14.235 -0.980 1.00 0.00 H new ATOM 0 HD2 TYR A 69 -13.502 10.284 -0.728 1.00 0.00 H new ATOM 0 HE1 TYR A 69 -14.064 15.194 -1.329 1.00 0.00 H new ATOM 0 HE2 TYR A 69 -15.770 11.237 -1.090 1.00 0.00 H new ATOM 0 HH TYR A 69 -16.979 13.070 -1.408 1.00 0.00 H new ATOM 1085 N CYS A 70 -8.672 9.500 -1.781 1.00 0.00 N ATOM 1086 CA CYS A 70 -7.373 8.826 -1.653 1.00 0.00 C ATOM 1087 C CYS A 70 -7.234 7.636 -2.638 1.00 0.00 C ATOM 1088 O CYS A 70 -8.078 7.428 -3.515 1.00 0.00 O ATOM 1089 CB CYS A 70 -7.149 8.417 -0.186 1.00 0.00 C ATOM 1090 SG CYS A 70 -8.242 7.057 0.298 1.00 0.00 S ATOM 0 H CYS A 70 -9.415 8.864 -2.071 1.00 0.00 H new ATOM 0 HA CYS A 70 -6.584 9.524 -1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -6.110 8.118 -0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -7.325 9.275 0.463 1.00 0.00 H new ATOM 0 HG CYS A 70 -9.426 7.253 -0.201 1.00 0.00 H new ATOM 1095 N SER A 71 -6.158 6.856 -2.498 1.00 0.00 N ATOM 1096 CA SER A 71 -5.838 5.685 -3.336 1.00 0.00 C ATOM 1097 C SER A 71 -6.587 4.391 -2.948 1.00 0.00 C ATOM 1098 O SER A 71 -6.334 3.339 -3.541 1.00 0.00 O ATOM 1099 CB SER A 71 -4.321 5.438 -3.323 1.00 0.00 C ATOM 1100 OG SER A 71 -3.599 6.607 -3.691 1.00 0.00 O ATOM 0 H SER A 71 -5.459 7.024 -1.775 1.00 0.00 H new ATOM 0 HA SER A 71 -6.184 5.933 -4.340 1.00 0.00 H new ATOM 0 HB2 SER A 71 -4.012 5.117 -2.328 1.00 0.00 H new ATOM 0 HB3 SER A 71 -4.077 4.627 -4.010 1.00 0.00 H new ATOM 0 HG SER A 71 -2.638 6.418 -3.671 1.00 0.00 H new ATOM 1106 N PHE A 72 -7.486 4.429 -1.957 1.00 0.00 N ATOM 1107 CA PHE A 72 -8.217 3.257 -1.451 1.00 0.00 C ATOM 1108 C PHE A 72 -9.136 2.600 -2.501 1.00 0.00 C ATOM 1109 O PHE A 72 -9.800 3.281 -3.289 1.00 0.00 O ATOM 1110 CB PHE A 72 -9.026 3.676 -0.216 1.00 0.00 C ATOM 1111 CG PHE A 72 -9.909 2.604 0.400 1.00 0.00 C ATOM 1112 CD1 PHE A 72 -9.376 1.698 1.336 1.00 0.00 C ATOM 1113 CD2 PHE A 72 -11.276 2.533 0.062 1.00 0.00 C ATOM 1114 CE1 PHE A 72 -10.206 0.734 1.936 1.00 0.00 C ATOM 1115 CE2 PHE A 72 -12.106 1.571 0.665 1.00 0.00 C ATOM 1116 CZ PHE A 72 -11.570 0.673 1.606 1.00 0.00 C ATOM 0 H PHE A 72 -7.732 5.293 -1.473 1.00 0.00 H new ATOM 0 HA PHE A 72 -7.479 2.498 -1.192 1.00 0.00 H new ATOM 0 HB2 PHE A 72 -8.331 4.028 0.546 1.00 0.00 H new ATOM 0 HB3 PHE A 72 -9.655 4.523 -0.489 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -8.328 1.743 1.594 1.00 0.00 H new ATOM 0 HD2 PHE A 72 -11.687 3.220 -0.663 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -9.794 0.039 2.652 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -13.153 1.522 0.406 1.00 0.00 H new ATOM 0 HZ PHE A 72 -12.207 -0.063 2.074 1.00 0.00 H new ATOM 1126 N THR A 73 -9.222 1.265 -2.455 1.00 0.00 N ATOM 1127 CA THR A 73 -10.171 0.447 -3.230 1.00 0.00 C ATOM 1128 C THR A 73 -10.780 -0.677 -2.384 1.00 0.00 C ATOM 1129 O THR A 73 -10.127 -1.210 -1.481 1.00 0.00 O ATOM 1130 CB THR A 73 -9.538 -0.168 -4.491 1.00 0.00 C ATOM 1131 OG1 THR A 73 -8.381 -0.923 -4.182 1.00 0.00 O ATOM 1132 CG2 THR A 73 -9.125 0.864 -5.537 1.00 0.00 C ATOM 0 H THR A 73 -8.614 0.703 -1.859 1.00 0.00 H new ATOM 0 HA THR A 73 -10.957 1.136 -3.539 1.00 0.00 H new ATOM 0 HB THR A 73 -10.326 -0.800 -4.901 1.00 0.00 H new ATOM 0 HG1 THR A 73 -8.007 -1.300 -5.006 1.00 0.00 H new ATOM 0 HG21 THR A 73 -8.687 0.356 -6.396 1.00 0.00 H new ATOM 0 HG22 THR A 73 -10.001 1.429 -5.857 1.00 0.00 H new ATOM 0 HG23 THR A 73 -8.392 1.545 -5.106 1.00 0.00 H new ATOM 1140 N CYS A 74 -12.031 -1.055 -2.673 1.00 0.00 N ATOM 1141 CA CYS A 74 -12.739 -2.160 -2.008 1.00 0.00 C ATOM 1142 C CYS A 74 -13.688 -2.908 -2.965 1.00 0.00 C ATOM 1143 O CYS A 74 -14.061 -2.387 -4.016 1.00 0.00 O ATOM 1144 CB CYS A 74 -13.472 -1.596 -0.783 1.00 0.00 C ATOM 1145 SG CYS A 74 -13.947 -2.945 0.338 1.00 0.00 S ATOM 0 H CYS A 74 -12.592 -0.594 -3.389 1.00 0.00 H new ATOM 0 HA CYS A 74 -12.016 -2.908 -1.683 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -12.830 -0.887 -0.260 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -14.359 -1.048 -1.101 1.00 0.00 H new ATOM 0 HG CYS A 74 -13.564 -2.659 1.547 1.00 0.00 H new ATOM 1151 N LEU A 75 -14.110 -4.121 -2.589 1.00 0.00 N ATOM 1152 CA LEU A 75 -15.047 -4.973 -3.345 1.00 0.00 C ATOM 1153 C LEU A 75 -16.537 -4.691 -3.037 1.00 0.00 C ATOM 1154 O LEU A 75 -17.415 -5.400 -3.535 1.00 0.00 O ATOM 1155 CB LEU A 75 -14.692 -6.457 -3.102 1.00 0.00 C ATOM 1156 CG LEU A 75 -13.267 -6.883 -3.506 1.00 0.00 C ATOM 1157 CD1 LEU A 75 -13.070 -8.369 -3.205 1.00 0.00 C ATOM 1158 CD2 LEU A 75 -12.995 -6.664 -4.993 1.00 0.00 C ATOM 0 H LEU A 75 -13.800 -4.555 -1.720 1.00 0.00 H new ATOM 0 HA LEU A 75 -14.928 -4.729 -4.401 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -14.829 -6.675 -2.043 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -15.404 -7.075 -3.649 1.00 0.00 H new ATOM 0 HG LEU A 75 -12.577 -6.266 -2.931 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -12.062 -8.668 -3.492 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -13.212 -8.546 -2.139 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -13.796 -8.954 -3.770 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -11.978 -6.979 -5.227 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -13.701 -7.249 -5.582 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -13.111 -5.607 -5.232 1.00 0.00 H new ATOM 1170 N SER A 76 -16.841 -3.679 -2.212 1.00 0.00 N ATOM 1171 CA SER A 76 -18.203 -3.321 -1.781 1.00 0.00 C ATOM 1172 C SER A 76 -18.439 -1.809 -1.797 1.00 0.00 C ATOM 1173 O SER A 76 -17.653 -1.039 -1.239 1.00 0.00 O ATOM 1174 CB SER A 76 -18.467 -3.888 -0.381 1.00 0.00 C ATOM 1175 OG SER A 76 -19.684 -3.382 0.151 1.00 0.00 O ATOM 0 H SER A 76 -16.127 -3.069 -1.814 1.00 0.00 H new ATOM 0 HA SER A 76 -18.902 -3.759 -2.493 1.00 0.00 H new ATOM 0 HB2 SER A 76 -18.511 -4.976 -0.427 1.00 0.00 H new ATOM 0 HB3 SER A 76 -17.641 -3.630 0.282 1.00 0.00 H new ATOM 0 HG SER A 76 -19.832 -3.758 1.044 1.00 0.00 H new ATOM 1181 N LYS A 77 -19.570 -1.386 -2.381 1.00 0.00 N ATOM 1182 CA LYS A 77 -20.067 0.001 -2.329 1.00 0.00 C ATOM 1183 C LYS A 77 -20.433 0.430 -0.904 1.00 0.00 C ATOM 1184 O LYS A 77 -20.220 1.586 -0.546 1.00 0.00 O ATOM 1185 CB LYS A 77 -21.295 0.151 -3.249 1.00 0.00 C ATOM 1186 CG LYS A 77 -21.002 0.085 -4.757 1.00 0.00 C ATOM 1187 CD LYS A 77 -20.122 1.247 -5.250 1.00 0.00 C ATOM 1188 CE LYS A 77 -20.042 1.298 -6.782 1.00 0.00 C ATOM 1189 NZ LYS A 77 -21.303 1.780 -7.407 1.00 0.00 N ATOM 0 H LYS A 77 -20.178 -2.009 -2.913 1.00 0.00 H new ATOM 0 HA LYS A 77 -19.262 0.651 -2.672 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -22.011 -0.632 -3.001 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -21.777 1.104 -3.031 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -20.508 -0.860 -4.984 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -21.944 0.092 -5.305 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -20.523 2.189 -4.876 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -19.118 1.142 -4.838 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -19.222 1.952 -7.077 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -19.809 0.304 -7.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -21.167 1.876 -8.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -22.066 1.098 -7.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -21.559 2.704 -7.004 1.00 0.00 H new ATOM 1203 N GLY A 78 -20.923 -0.493 -0.074 1.00 0.00 N ATOM 1204 CA GLY A 78 -21.225 -0.242 1.340 1.00 0.00 C ATOM 1205 C GLY A 78 -19.961 0.032 2.157 1.00 0.00 C ATOM 1206 O GLY A 78 -19.887 1.028 2.876 1.00 0.00 O ATOM 0 H GLY A 78 -21.124 -1.449 -0.367 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -21.900 0.610 1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -21.747 -1.103 1.758 1.00 0.00 H new ATOM 1210 N HIS A 79 -18.920 -0.787 1.977 1.00 0.00 N ATOM 1211 CA HIS A 79 -17.623 -0.577 2.632 1.00 0.00 C ATOM 1212 C HIS A 79 -16.926 0.702 2.127 1.00 0.00 C ATOM 1213 O HIS A 79 -16.297 1.411 2.914 1.00 0.00 O ATOM 1214 CB HIS A 79 -16.754 -1.825 2.430 1.00 0.00 C ATOM 1215 CG HIS A 79 -15.528 -1.893 3.316 1.00 0.00 C ATOM 1216 ND1 HIS A 79 -14.742 -0.843 3.740 1.00 0.00 N ATOM 1217 CD2 HIS A 79 -14.986 -3.032 3.849 1.00 0.00 C ATOM 1218 CE1 HIS A 79 -13.756 -1.333 4.509 1.00 0.00 C ATOM 1219 NE2 HIS A 79 -13.861 -2.671 4.605 1.00 0.00 N ATOM 0 H HIS A 79 -18.951 -1.611 1.376 1.00 0.00 H new ATOM 0 HA HIS A 79 -17.782 -0.427 3.700 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -17.365 -2.709 2.610 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -16.435 -1.864 1.388 1.00 0.00 H new ATOM 0 HD1 HIS A 79 -14.885 0.140 3.509 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -15.360 -4.036 3.711 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -12.989 -0.738 4.982 1.00 0.00 H new ATOM 1227 N LEU A 80 -17.071 1.041 0.842 1.00 0.00 N ATOM 1228 CA LEU A 80 -16.555 2.291 0.273 1.00 0.00 C ATOM 1229 C LEU A 80 -17.295 3.524 0.821 1.00 0.00 C ATOM 1230 O LEU A 80 -16.658 4.530 1.138 1.00 0.00 O ATOM 1231 CB LEU A 80 -16.619 2.199 -1.262 1.00 0.00 C ATOM 1232 CG LEU A 80 -16.078 3.441 -1.994 1.00 0.00 C ATOM 1233 CD1 LEU A 80 -14.607 3.714 -1.676 1.00 0.00 C ATOM 1234 CD2 LEU A 80 -16.208 3.237 -3.502 1.00 0.00 C ATOM 0 H LEU A 80 -17.553 0.452 0.163 1.00 0.00 H new ATOM 0 HA LEU A 80 -15.516 2.422 0.574 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -16.053 1.326 -1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -17.654 2.037 -1.562 1.00 0.00 H new ATOM 0 HG LEU A 80 -16.666 4.293 -1.654 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -14.276 4.600 -2.218 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -14.491 3.879 -0.605 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -14.004 2.858 -1.979 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -15.826 4.115 -4.022 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -15.635 2.360 -3.801 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -17.257 3.090 -3.760 1.00 0.00 H new ATOM 1246 N LYS A 81 -18.618 3.442 1.014 1.00 0.00 N ATOM 1247 CA LYS A 81 -19.402 4.489 1.688 1.00 0.00 C ATOM 1248 C LYS A 81 -18.920 4.693 3.126 1.00 0.00 C ATOM 1249 O LYS A 81 -18.627 5.824 3.505 1.00 0.00 O ATOM 1250 CB LYS A 81 -20.902 4.157 1.600 1.00 0.00 C ATOM 1251 CG LYS A 81 -21.780 5.293 2.153 1.00 0.00 C ATOM 1252 CD LYS A 81 -23.284 4.981 2.089 1.00 0.00 C ATOM 1253 CE LYS A 81 -23.797 4.858 0.647 1.00 0.00 C ATOM 1254 NZ LYS A 81 -25.267 4.631 0.608 1.00 0.00 N ATOM 0 H LYS A 81 -19.177 2.646 0.707 1.00 0.00 H new ATOM 0 HA LYS A 81 -19.250 5.441 1.179 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -21.170 3.965 0.561 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -21.103 3.241 2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -21.500 5.489 3.188 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -21.580 6.205 1.590 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -23.482 4.051 2.622 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -23.837 5.767 2.602 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -23.553 5.765 0.094 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -23.287 4.034 0.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -25.580 4.553 -0.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -25.496 3.752 1.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -25.754 5.430 1.063 1.00 0.00 H new ATOM 1268 N VAL A 82 -18.735 3.618 3.898 1.00 0.00 N ATOM 1269 CA VAL A 82 -18.182 3.687 5.267 1.00 0.00 C ATOM 1270 C VAL A 82 -16.769 4.283 5.273 1.00 0.00 C ATOM 1271 O VAL A 82 -16.484 5.149 6.099 1.00 0.00 O ATOM 1272 CB VAL A 82 -18.218 2.306 5.957 1.00 0.00 C ATOM 1273 CG1 VAL A 82 -17.529 2.313 7.330 1.00 0.00 C ATOM 1274 CG2 VAL A 82 -19.666 1.859 6.189 1.00 0.00 C ATOM 0 H VAL A 82 -18.963 2.670 3.597 1.00 0.00 H new ATOM 0 HA VAL A 82 -18.818 4.358 5.844 1.00 0.00 H new ATOM 0 HB VAL A 82 -17.689 1.627 5.288 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -17.584 1.317 7.770 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -16.484 2.600 7.211 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -18.029 3.027 7.985 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -19.672 0.884 6.676 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -20.174 2.585 6.824 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -20.183 1.790 5.232 1.00 0.00 H new ATOM 1284 N HIS A 83 -15.903 3.911 4.325 1.00 0.00 N ATOM 1285 CA HIS A 83 -14.577 4.517 4.170 1.00 0.00 C ATOM 1286 C HIS A 83 -14.667 6.043 3.995 1.00 0.00 C ATOM 1287 O HIS A 83 -13.981 6.780 4.700 1.00 0.00 O ATOM 1288 CB HIS A 83 -13.828 3.849 3.004 1.00 0.00 C ATOM 1289 CG HIS A 83 -12.539 4.542 2.641 1.00 0.00 C ATOM 1290 ND1 HIS A 83 -11.311 4.337 3.220 1.00 0.00 N ATOM 1291 CD2 HIS A 83 -12.379 5.516 1.691 1.00 0.00 C ATOM 1292 CE1 HIS A 83 -10.428 5.168 2.647 1.00 0.00 C ATOM 1293 NE2 HIS A 83 -11.031 5.930 1.703 1.00 0.00 N ATOM 0 H HIS A 83 -16.102 3.180 3.642 1.00 0.00 H new ATOM 0 HA HIS A 83 -14.009 4.345 5.084 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -13.613 2.813 3.267 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -14.478 3.828 2.130 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -11.105 3.666 3.960 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -13.153 5.901 1.044 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -9.380 5.222 2.903 1.00 0.00 H new ATOM 1301 N ILE A 84 -15.545 6.545 3.121 1.00 0.00 N ATOM 1302 CA ILE A 84 -15.711 7.995 2.908 1.00 0.00 C ATOM 1303 C ILE A 84 -16.311 8.678 4.151 1.00 0.00 C ATOM 1304 O ILE A 84 -15.782 9.694 4.605 1.00 0.00 O ATOM 1305 CB ILE A 84 -16.498 8.263 1.603 1.00 0.00 C ATOM 1306 CG1 ILE A 84 -15.689 7.748 0.382 1.00 0.00 C ATOM 1307 CG2 ILE A 84 -16.786 9.768 1.437 1.00 0.00 C ATOM 1308 CD1 ILE A 84 -16.458 7.750 -0.944 1.00 0.00 C ATOM 0 H ILE A 84 -16.157 5.968 2.544 1.00 0.00 H new ATOM 0 HA ILE A 84 -14.731 8.452 2.773 1.00 0.00 H new ATOM 0 HB ILE A 84 -17.448 7.732 1.660 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -14.796 8.363 0.269 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -15.352 6.732 0.589 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -17.340 9.933 0.513 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -17.377 10.121 2.282 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -15.845 10.316 1.398 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -15.814 7.375 -1.739 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -17.336 7.110 -0.856 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -16.772 8.767 -1.181 1.00 0.00 H new ATOM 1320 N GLU A 85 -17.358 8.107 4.753 1.00 0.00 N ATOM 1321 CA GLU A 85 -18.057 8.666 5.923 1.00 0.00 C ATOM 1322 C GLU A 85 -17.215 8.689 7.217 1.00 0.00 C ATOM 1323 O GLU A 85 -17.532 9.457 8.129 1.00 0.00 O ATOM 1324 CB GLU A 85 -19.341 7.849 6.180 1.00 0.00 C ATOM 1325 CG GLU A 85 -20.441 7.969 5.108 1.00 0.00 C ATOM 1326 CD GLU A 85 -21.214 9.302 5.126 1.00 0.00 C ATOM 1327 OE1 GLU A 85 -21.550 9.820 6.217 1.00 0.00 O ATOM 1328 OE2 GLU A 85 -21.515 9.830 4.028 1.00 0.00 O ATOM 0 H GLU A 85 -17.756 7.223 4.436 1.00 0.00 H new ATOM 0 HA GLU A 85 -18.276 9.705 5.678 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -19.067 6.798 6.276 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -19.759 8.158 7.138 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -19.987 7.841 4.125 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -21.150 7.152 5.241 1.00 0.00 H new ATOM 1335 N ARG A 86 -16.163 7.861 7.335 1.00 0.00 N ATOM 1336 CA ARG A 86 -15.237 7.853 8.487 1.00 0.00 C ATOM 1337 C ARG A 86 -13.875 8.495 8.210 1.00 0.00 C ATOM 1338 O ARG A 86 -13.401 9.304 9.013 1.00 0.00 O ATOM 1339 CB ARG A 86 -15.087 6.421 9.029 1.00 0.00 C ATOM 1340 CG ARG A 86 -16.411 5.735 9.422 1.00 0.00 C ATOM 1341 CD ARG A 86 -17.334 6.542 10.347 1.00 0.00 C ATOM 1342 NE ARG A 86 -16.661 6.970 11.591 1.00 0.00 N ATOM 1343 CZ ARG A 86 -16.594 8.194 12.093 1.00 0.00 C ATOM 1344 NH1 ARG A 86 -17.090 9.237 11.487 1.00 0.00 N ATOM 1345 NH2 ARG A 86 -16.008 8.392 13.239 1.00 0.00 N ATOM 0 H ARG A 86 -15.926 7.168 6.625 1.00 0.00 H new ATOM 0 HA ARG A 86 -15.689 8.487 9.249 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -14.589 5.812 8.274 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -14.434 6.444 9.901 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -16.959 5.497 8.511 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -16.177 4.789 9.909 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -17.697 7.421 9.814 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -18.206 5.939 10.599 1.00 0.00 H new ATOM 0 HE ARG A 86 -16.194 6.238 12.125 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -17.555 9.130 10.585 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -17.013 10.160 11.915 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -15.602 7.606 13.747 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -15.955 9.333 13.629 1.00 0.00 H new ATOM 1359 N VAL A 87 -13.231 8.160 7.090 1.00 0.00 N ATOM 1360 CA VAL A 87 -11.852 8.596 6.792 1.00 0.00 C ATOM 1361 C VAL A 87 -11.815 10.033 6.270 1.00 0.00 C ATOM 1362 O VAL A 87 -10.923 10.783 6.663 1.00 0.00 O ATOM 1363 CB VAL A 87 -11.130 7.623 5.832 1.00 0.00 C ATOM 1364 CG1 VAL A 87 -9.661 8.007 5.613 1.00 0.00 C ATOM 1365 CG2 VAL A 87 -11.140 6.190 6.389 1.00 0.00 C ATOM 0 H VAL A 87 -13.644 7.579 6.360 1.00 0.00 H new ATOM 0 HA VAL A 87 -11.304 8.577 7.734 1.00 0.00 H new ATOM 0 HB VAL A 87 -11.673 7.682 4.889 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -9.196 7.294 4.932 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -9.607 9.008 5.184 1.00 0.00 H new ATOM 0 HG13 VAL A 87 -9.135 7.992 6.568 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -10.626 5.526 5.694 1.00 0.00 H new ATOM 0 HG22 VAL A 87 -10.632 6.171 7.353 1.00 0.00 H new ATOM 0 HG23 VAL A 87 -12.170 5.856 6.515 1.00 0.00 H new ATOM 1375 N HIS A 88 -12.796 10.444 5.455 1.00 0.00 N ATOM 1376 CA HIS A 88 -12.777 11.735 4.748 1.00 0.00 C ATOM 1377 C HIS A 88 -13.844 12.735 5.226 1.00 0.00 C ATOM 1378 O HIS A 88 -13.557 13.933 5.298 1.00 0.00 O ATOM 1379 CB HIS A 88 -12.861 11.470 3.239 1.00 0.00 C ATOM 1380 CG HIS A 88 -11.730 10.605 2.739 1.00 0.00 C ATOM 1381 ND1 HIS A 88 -10.392 10.930 2.735 1.00 0.00 N ATOM 1382 CD2 HIS A 88 -11.836 9.346 2.218 1.00 0.00 C ATOM 1383 CE1 HIS A 88 -9.705 9.904 2.212 1.00 0.00 C ATOM 1384 NE2 HIS A 88 -10.545 8.901 1.865 1.00 0.00 N ATOM 0 H HIS A 88 -13.630 9.888 5.266 1.00 0.00 H new ATOM 0 HA HIS A 88 -11.835 12.230 4.986 1.00 0.00 H new ATOM 0 HB2 HIS A 88 -13.811 10.987 3.011 1.00 0.00 H new ATOM 0 HB3 HIS A 88 -12.850 12.420 2.706 1.00 0.00 H new ATOM 0 HD2 HIS A 88 -12.752 8.787 2.097 1.00 0.00 H new ATOM 0 HE1 HIS A 88 -8.633 9.881 2.085 1.00 0.00 H new ATOM 0 HE2 HIS A 88 -10.296 8.009 1.437 1.00 0.00 H new