USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 490 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 HIS : no HE2:sc= -1.43 K(o=-0.72,f=-2.6) USER MOD Set 1.2: A 69 THR OG1 : rot 171:sc= 0.712 USER MOD Set 2.1: A 63 THR OG1 : rot -90:sc= -0.743 USER MOD Set 2.2: A 64 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 41 SER OG : rot 163:sc= -2.3! USER MOD Set 3.2: A 43 MET CE :methyl -145:sc= -2.41 (180deg=-4.37!) USER MOD Set 4.1: A 8 ASN : amide:sc= -1.88! C(o=-3.8!,f=-4.8!) USER MOD Set 4.2: A 49 CYS SG : rot 47:sc= -1.92! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.533 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 93:sc= 1 USER MOD Single : A 29 ASN : amide:sc= -8.3! C(o=-8.3!,f=-21!) USER MOD Single : A 31 ASN : amide:sc= -0.202 X(o=-0.2,f=-0.2) USER MOD Single : A 33 HIS : no HD1:sc= -2.3! K(o=-2.3!,f=0.67) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 170:sc= 0.00545 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -0.955 K(o=-0.96,f=-18!) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 89 N GLY A 6 9.395 -4.495 -5.582 1.00 0.00 N ATOM 90 CA GLY A 6 8.096 -5.059 -5.907 1.00 0.00 C ATOM 91 C GLY A 6 7.585 -4.626 -7.267 1.00 0.00 C ATOM 92 O GLY A 6 8.133 -3.714 -7.886 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.161 -6.147 -5.879 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.376 -4.763 -5.144 1.00 0.00 H new ATOM 96 N LYS A 7 6.521 -5.282 -7.722 1.00 0.00 N ATOM 97 CA LYS A 7 5.913 -4.971 -9.008 1.00 0.00 C ATOM 98 C LYS A 7 5.312 -3.566 -8.982 1.00 0.00 C ATOM 99 O LYS A 7 4.928 -3.067 -7.921 1.00 0.00 O ATOM 100 CB LYS A 7 4.857 -6.025 -9.351 1.00 0.00 C ATOM 101 CG LYS A 7 4.259 -5.857 -10.736 1.00 0.00 C ATOM 102 CD LYS A 7 3.339 -7.015 -11.097 1.00 0.00 C ATOM 103 CE LYS A 7 4.048 -8.030 -11.975 1.00 0.00 C ATOM 104 NZ LYS A 7 4.050 -7.616 -13.406 1.00 0.00 N ATOM 0 H LYS A 7 6.061 -6.037 -7.213 1.00 0.00 H new ATOM 0 HA LYS A 7 6.677 -4.991 -9.785 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.306 -7.015 -9.276 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.058 -5.981 -8.611 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.701 -4.922 -10.780 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.060 -5.786 -11.472 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.988 -7.501 -10.187 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.459 -6.635 -11.615 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.075 -8.154 -11.631 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.560 -9.000 -11.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.543 -8.334 -13.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.070 -7.522 -13.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.538 -6.703 -13.503 1.00 0.00 H new ATOM 118 N ASN A 8 5.266 -2.915 -10.145 1.00 0.00 N ATOM 119 CA ASN A 8 4.749 -1.551 -10.239 1.00 0.00 C ATOM 120 C ASN A 8 3.418 -1.480 -10.988 1.00 0.00 C ATOM 121 O ASN A 8 2.724 -0.478 -10.924 1.00 0.00 O ATOM 122 CB ASN A 8 5.777 -0.653 -10.927 1.00 0.00 C ATOM 123 CG ASN A 8 6.689 0.036 -9.932 1.00 0.00 C ATOM 124 OD1 ASN A 8 6.557 1.233 -9.679 1.00 0.00 O ATOM 125 ND2 ASN A 8 7.613 -0.722 -9.353 1.00 0.00 N ATOM 0 H ASN A 8 5.580 -3.309 -11.032 1.00 0.00 H new ATOM 0 HA ASN A 8 4.568 -1.203 -9.222 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.376 -1.250 -11.615 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.260 0.098 -11.524 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.250 -0.316 -8.668 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.686 -1.711 -9.594 1.00 0.00 H new ATOM 132 N ALA A 9 3.064 -2.534 -11.695 1.00 0.00 N ATOM 133 CA ALA A 9 1.813 -2.558 -12.441 1.00 0.00 C ATOM 134 C ALA A 9 1.278 -3.977 -12.506 1.00 0.00 C ATOM 135 O ALA A 9 2.007 -4.911 -12.833 1.00 0.00 O ATOM 136 CB ALA A 9 2.017 -1.996 -13.841 1.00 0.00 C ATOM 0 H ALA A 9 3.620 -3.385 -11.771 1.00 0.00 H new ATOM 0 HA ALA A 9 1.083 -1.932 -11.928 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.072 -2.021 -14.384 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.368 -0.967 -13.772 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.756 -2.597 -14.370 1.00 0.00 H new ATOM 142 N TRP A 10 0.006 -4.137 -12.182 1.00 0.00 N ATOM 143 CA TRP A 10 -0.622 -5.449 -12.195 1.00 0.00 C ATOM 144 C TRP A 10 -1.740 -5.495 -13.233 1.00 0.00 C ATOM 145 O TRP A 10 -2.912 -5.599 -12.891 1.00 0.00 O ATOM 146 CB TRP A 10 -1.170 -5.784 -10.803 1.00 0.00 C ATOM 147 CG TRP A 10 -0.094 -6.022 -9.783 1.00 0.00 C ATOM 148 CD1 TRP A 10 0.433 -7.223 -9.406 1.00 0.00 C ATOM 149 CD2 TRP A 10 0.587 -5.029 -9.010 1.00 0.00 C ATOM 150 NE1 TRP A 10 1.404 -7.032 -8.451 1.00 0.00 N ATOM 151 CE2 TRP A 10 1.517 -5.691 -8.192 1.00 0.00 C ATOM 152 CE3 TRP A 10 0.497 -3.643 -8.937 1.00 0.00 C ATOM 153 CZ2 TRP A 10 2.355 -5.010 -7.311 1.00 0.00 C ATOM 154 CZ3 TRP A 10 1.325 -2.961 -8.064 1.00 0.00 C ATOM 155 CH2 TRP A 10 2.246 -3.646 -7.261 1.00 0.00 C ATOM 0 H TRP A 10 -0.613 -3.375 -11.906 1.00 0.00 H new ATOM 0 HA TRP A 10 0.128 -6.193 -12.465 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.807 -4.967 -10.465 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.799 -6.672 -10.872 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.132 -8.183 -9.800 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.952 -7.769 -8.007 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.209 -3.107 -9.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.064 -5.538 -6.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 1.261 -1.885 -8.000 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.882 -3.088 -6.590 1.00 0.00 H new ATOM 166 N PRO A 11 -1.388 -5.414 -14.527 1.00 0.00 N ATOM 167 CA PRO A 11 -2.375 -5.449 -15.608 1.00 0.00 C ATOM 168 C PRO A 11 -3.247 -6.696 -15.539 1.00 0.00 C ATOM 169 O PRO A 11 -4.434 -6.657 -15.865 1.00 0.00 O ATOM 170 CB PRO A 11 -1.525 -5.449 -16.888 1.00 0.00 C ATOM 171 CG PRO A 11 -0.138 -5.787 -16.447 1.00 0.00 C ATOM 172 CD PRO A 11 -0.015 -5.285 -15.037 1.00 0.00 C ATOM 0 HA PRO A 11 -3.067 -4.609 -15.556 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.897 -6.180 -17.606 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.555 -4.476 -17.379 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.035 -6.862 -16.494 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.602 -5.316 -17.094 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.690 -5.879 -14.456 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.334 -4.253 -15.004 1.00 0.00 H new ATOM 179 N GLU A 12 -2.650 -7.801 -15.102 1.00 0.00 N ATOM 180 CA GLU A 12 -3.368 -9.064 -14.980 1.00 0.00 C ATOM 181 C GLU A 12 -4.489 -8.977 -13.946 1.00 0.00 C ATOM 182 O GLU A 12 -5.323 -9.879 -13.852 1.00 0.00 O ATOM 183 CB GLU A 12 -2.403 -10.187 -14.614 1.00 0.00 C ATOM 184 CG GLU A 12 -1.725 -9.984 -13.277 1.00 0.00 C ATOM 185 CD GLU A 12 -0.276 -9.563 -13.419 1.00 0.00 C ATOM 186 OE1 GLU A 12 -0.030 -8.459 -13.952 1.00 0.00 O ATOM 187 OE2 GLU A 12 0.610 -10.337 -13.003 1.00 0.00 O ATOM 0 H GLU A 12 -1.669 -7.846 -14.826 1.00 0.00 H new ATOM 0 HA GLU A 12 -3.822 -9.281 -15.947 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.946 -11.132 -14.598 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.642 -10.270 -15.390 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.266 -9.226 -12.710 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.777 -10.909 -12.703 1.00 0.00 H new ATOM 194 N LEU A 13 -4.517 -7.891 -13.175 1.00 0.00 N ATOM 195 CA LEU A 13 -5.552 -7.706 -12.168 1.00 0.00 C ATOM 196 C LEU A 13 -6.827 -7.161 -12.804 1.00 0.00 C ATOM 197 O LEU A 13 -7.919 -7.322 -12.262 1.00 0.00 O ATOM 198 CB LEU A 13 -5.082 -6.758 -11.059 1.00 0.00 C ATOM 199 CG LEU A 13 -4.160 -7.381 -10.011 1.00 0.00 C ATOM 200 CD1 LEU A 13 -3.834 -6.374 -8.919 1.00 0.00 C ATOM 201 CD2 LEU A 13 -4.804 -8.621 -9.414 1.00 0.00 C ATOM 0 H LEU A 13 -3.838 -7.132 -13.230 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.761 -8.680 -11.726 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.565 -5.916 -11.519 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.959 -6.355 -10.553 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.229 -7.672 -10.498 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.177 -6.836 -8.182 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.336 -5.510 -9.358 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.755 -6.054 -8.433 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.137 -9.055 -8.669 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.748 -8.349 -8.941 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.990 -9.350 -10.203 1.00 0.00 H new ATOM 213 N VAL A 14 -6.682 -6.512 -13.959 1.00 0.00 N ATOM 214 CA VAL A 14 -7.826 -5.941 -14.663 1.00 0.00 C ATOM 215 C VAL A 14 -8.894 -7.001 -14.927 1.00 0.00 C ATOM 216 O VAL A 14 -8.642 -7.989 -15.617 1.00 0.00 O ATOM 217 CB VAL A 14 -7.399 -5.316 -16.005 1.00 0.00 C ATOM 218 CG1 VAL A 14 -8.581 -4.637 -16.684 1.00 0.00 C ATOM 219 CG2 VAL A 14 -6.255 -4.334 -15.799 1.00 0.00 C ATOM 0 H VAL A 14 -5.786 -6.370 -14.425 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.240 -5.164 -14.021 1.00 0.00 H new ATOM 0 HB VAL A 14 -7.048 -6.115 -16.658 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.257 -4.203 -17.630 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.364 -5.372 -16.872 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.969 -3.850 -16.037 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -5.968 -3.903 -16.758 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.575 -3.539 -15.126 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -5.402 -4.855 -15.365 1.00 0.00 H new ATOM 229 N GLY A 15 -10.083 -6.797 -14.371 1.00 0.00 N ATOM 230 CA GLY A 15 -11.160 -7.751 -14.558 1.00 0.00 C ATOM 231 C GLY A 15 -11.419 -8.589 -13.319 1.00 0.00 C ATOM 232 O GLY A 15 -12.404 -9.326 -13.255 1.00 0.00 O ATOM 0 H GLY A 15 -10.320 -5.989 -13.795 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -12.071 -7.217 -14.828 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.917 -8.409 -15.393 1.00 0.00 H new ATOM 236 N LYS A 16 -10.537 -8.474 -12.329 1.00 0.00 N ATOM 237 CA LYS A 16 -10.681 -9.222 -11.087 1.00 0.00 C ATOM 238 C LYS A 16 -11.353 -8.365 -10.021 1.00 0.00 C ATOM 239 O LYS A 16 -11.761 -7.240 -10.292 1.00 0.00 O ATOM 240 CB LYS A 16 -9.316 -9.701 -10.591 1.00 0.00 C ATOM 241 CG LYS A 16 -9.040 -11.164 -10.892 1.00 0.00 C ATOM 242 CD LYS A 16 -9.822 -12.077 -9.962 1.00 0.00 C ATOM 243 CE LYS A 16 -10.063 -13.442 -10.589 1.00 0.00 C ATOM 244 NZ LYS A 16 -9.707 -14.551 -9.662 1.00 0.00 N ATOM 0 H LYS A 16 -9.716 -7.870 -12.365 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.309 -10.091 -11.282 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.537 -9.091 -11.049 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.253 -9.542 -9.515 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.306 -11.381 -11.926 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.973 -11.364 -10.789 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.277 -12.197 -9.026 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.778 -11.615 -9.717 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.111 -13.530 -10.874 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.475 -13.530 -11.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.886 -15.464 -10.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.700 -14.483 -9.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.286 -14.483 -8.800 1.00 0.00 H new ATOM 258 N SER A 17 -11.460 -8.896 -8.809 1.00 0.00 N ATOM 259 CA SER A 17 -12.084 -8.161 -7.712 1.00 0.00 C ATOM 260 C SER A 17 -11.085 -7.223 -7.052 1.00 0.00 C ATOM 261 O SER A 17 -9.913 -7.563 -6.894 1.00 0.00 O ATOM 262 CB SER A 17 -12.640 -9.126 -6.664 1.00 0.00 C ATOM 263 OG SER A 17 -11.612 -9.593 -5.808 1.00 0.00 O ATOM 0 H SER A 17 -11.126 -9.827 -8.560 1.00 0.00 H new ATOM 0 HA SER A 17 -12.902 -7.574 -8.130 1.00 0.00 H new ATOM 0 HB2 SER A 17 -13.409 -8.626 -6.075 1.00 0.00 H new ATOM 0 HB3 SER A 17 -13.117 -9.971 -7.160 1.00 0.00 H new ATOM 0 HG SER A 17 -11.992 -10.207 -5.145 1.00 0.00 H new ATOM 269 N GLY A 18 -11.554 -6.046 -6.653 1.00 0.00 N ATOM 270 CA GLY A 18 -10.682 -5.086 -6.000 1.00 0.00 C ATOM 271 C GLY A 18 -9.950 -5.698 -4.823 1.00 0.00 C ATOM 272 O GLY A 18 -8.816 -5.323 -4.525 1.00 0.00 O ATOM 0 H GLY A 18 -12.520 -5.739 -6.769 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.958 -4.705 -6.720 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.270 -4.234 -5.659 1.00 0.00 H new ATOM 276 N ASN A 19 -10.597 -6.649 -4.154 1.00 0.00 N ATOM 277 CA ASN A 19 -9.994 -7.316 -3.006 1.00 0.00 C ATOM 278 C ASN A 19 -8.818 -8.172 -3.452 1.00 0.00 C ATOM 279 O ASN A 19 -7.735 -8.112 -2.869 1.00 0.00 O ATOM 280 CB ASN A 19 -11.029 -8.179 -2.281 1.00 0.00 C ATOM 281 CG ASN A 19 -10.931 -8.051 -0.772 1.00 0.00 C ATOM 282 OD1 ASN A 19 -10.316 -8.883 -0.105 1.00 0.00 O ATOM 283 ND2 ASN A 19 -11.540 -7.005 -0.226 1.00 0.00 N ATOM 0 H ASN A 19 -11.536 -6.973 -4.387 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.633 -6.554 -2.315 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.029 -7.890 -2.604 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -10.891 -9.222 -2.565 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.509 -6.867 0.784 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -12.039 -6.340 -0.817 1.00 0.00 H new ATOM 290 N MET A 20 -9.036 -8.964 -4.497 1.00 0.00 N ATOM 291 CA MET A 20 -7.987 -9.820 -5.029 1.00 0.00 C ATOM 292 C MET A 20 -6.855 -8.963 -5.573 1.00 0.00 C ATOM 293 O MET A 20 -5.683 -9.326 -5.484 1.00 0.00 O ATOM 294 CB MET A 20 -8.537 -10.726 -6.132 1.00 0.00 C ATOM 295 CG MET A 20 -7.709 -11.979 -6.356 1.00 0.00 C ATOM 296 SD MET A 20 -8.326 -13.393 -5.423 1.00 0.00 S ATOM 297 CE MET A 20 -7.051 -13.558 -4.176 1.00 0.00 C ATOM 0 H MET A 20 -9.927 -9.029 -4.989 1.00 0.00 H new ATOM 0 HA MET A 20 -7.608 -10.451 -4.225 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.557 -11.015 -5.879 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.587 -10.162 -7.063 1.00 0.00 H new ATOM 0 HG2 MET A 20 -7.706 -12.223 -7.418 1.00 0.00 H new ATOM 0 HG3 MET A 20 -6.675 -11.783 -6.071 1.00 0.00 H new ATOM 0 HE1 MET A 20 -7.291 -14.394 -3.519 1.00 0.00 H new ATOM 0 HE2 MET A 20 -6.091 -13.740 -4.659 1.00 0.00 H new ATOM 0 HE3 MET A 20 -6.994 -12.641 -3.590 1.00 0.00 H new ATOM 307 N ALA A 21 -7.221 -7.812 -6.127 1.00 0.00 N ATOM 308 CA ALA A 21 -6.248 -6.882 -6.675 1.00 0.00 C ATOM 309 C ALA A 21 -5.331 -6.365 -5.575 1.00 0.00 C ATOM 310 O ALA A 21 -4.122 -6.582 -5.610 1.00 0.00 O ATOM 311 CB ALA A 21 -6.956 -5.726 -7.366 1.00 0.00 C ATOM 0 H ALA A 21 -8.190 -7.502 -6.207 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.640 -7.407 -7.412 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.216 -5.037 -7.772 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.576 -6.111 -8.176 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.584 -5.201 -6.646 1.00 0.00 H new ATOM 317 N ALA A 22 -5.920 -5.695 -4.585 1.00 0.00 N ATOM 318 CA ALA A 22 -5.155 -5.156 -3.468 1.00 0.00 C ATOM 319 C ALA A 22 -4.316 -6.245 -2.813 1.00 0.00 C ATOM 320 O ALA A 22 -3.167 -6.018 -2.438 1.00 0.00 O ATOM 321 CB ALA A 22 -6.081 -4.515 -2.445 1.00 0.00 C ATOM 0 H ALA A 22 -6.923 -5.514 -4.536 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.483 -4.390 -3.856 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.491 -4.118 -1.619 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.637 -3.704 -2.915 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.779 -5.262 -2.067 1.00 0.00 H new ATOM 327 N ALA A 23 -4.897 -7.433 -2.684 1.00 0.00 N ATOM 328 CA ALA A 23 -4.196 -8.557 -2.084 1.00 0.00 C ATOM 329 C ALA A 23 -2.967 -8.919 -2.905 1.00 0.00 C ATOM 330 O ALA A 23 -1.889 -9.146 -2.360 1.00 0.00 O ATOM 331 CB ALA A 23 -5.123 -9.755 -1.957 1.00 0.00 C ATOM 0 H ALA A 23 -5.849 -7.640 -2.987 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.869 -8.266 -1.086 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.582 -10.587 -1.506 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.974 -9.492 -1.328 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.479 -10.046 -2.945 1.00 0.00 H new ATOM 337 N THR A 24 -3.138 -8.963 -4.222 1.00 0.00 N ATOM 338 CA THR A 24 -2.043 -9.294 -5.125 1.00 0.00 C ATOM 339 C THR A 24 -0.916 -8.274 -5.006 1.00 0.00 C ATOM 340 O THR A 24 0.258 -8.636 -4.983 1.00 0.00 O ATOM 341 CB THR A 24 -2.547 -9.357 -6.569 1.00 0.00 C ATOM 342 OG1 THR A 24 -3.583 -10.319 -6.691 1.00 0.00 O ATOM 343 CG2 THR A 24 -1.464 -9.711 -7.568 1.00 0.00 C ATOM 0 H THR A 24 -4.025 -8.773 -4.688 1.00 0.00 H new ATOM 0 HA THR A 24 -1.652 -10.272 -4.844 1.00 0.00 H new ATOM 0 HB THR A 24 -2.909 -8.354 -6.797 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.452 -9.880 -6.579 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.889 -9.739 -8.571 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.674 -8.961 -7.529 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.049 -10.689 -7.323 1.00 0.00 H new ATOM 351 N VAL A 25 -1.283 -6.999 -4.926 1.00 0.00 N ATOM 352 CA VAL A 25 -0.299 -5.929 -4.803 1.00 0.00 C ATOM 353 C VAL A 25 0.489 -6.055 -3.505 1.00 0.00 C ATOM 354 O VAL A 25 1.717 -5.986 -3.503 1.00 0.00 O ATOM 355 CB VAL A 25 -0.967 -4.537 -4.857 1.00 0.00 C ATOM 356 CG1 VAL A 25 0.072 -3.429 -4.816 1.00 0.00 C ATOM 357 CG2 VAL A 25 -1.842 -4.404 -6.094 1.00 0.00 C ATOM 0 H VAL A 25 -2.252 -6.682 -4.944 1.00 0.00 H new ATOM 0 HA VAL A 25 0.382 -6.027 -5.649 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.601 -4.438 -3.976 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.427 -2.461 -4.855 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.647 -3.504 -3.893 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.742 -3.527 -5.670 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.302 -3.416 -6.110 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.231 -4.535 -6.987 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.621 -5.166 -6.072 1.00 0.00 H new ATOM 367 N GLU A 26 -0.224 -6.230 -2.401 1.00 0.00 N ATOM 368 CA GLU A 26 0.414 -6.350 -1.096 1.00 0.00 C ATOM 369 C GLU A 26 1.194 -7.656 -0.973 1.00 0.00 C ATOM 370 O GLU A 26 2.204 -7.718 -0.273 1.00 0.00 O ATOM 371 CB GLU A 26 -0.633 -6.258 0.016 1.00 0.00 C ATOM 372 CG GLU A 26 -1.677 -5.177 -0.224 1.00 0.00 C ATOM 373 CD GLU A 26 -1.592 -4.037 0.772 1.00 0.00 C ATOM 374 OE1 GLU A 26 -0.839 -4.161 1.759 1.00 0.00 O ATOM 375 OE2 GLU A 26 -2.278 -3.016 0.559 1.00 0.00 O ATOM 0 H GLU A 26 -1.242 -6.292 -2.382 1.00 0.00 H new ATOM 0 HA GLU A 26 1.120 -5.526 -0.994 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.134 -7.221 0.114 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.130 -6.063 0.963 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.556 -4.781 -1.232 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.671 -5.622 -0.174 1.00 0.00 H new ATOM 382 N ARG A 27 0.721 -8.701 -1.647 1.00 0.00 N ATOM 383 CA ARG A 27 1.387 -10.000 -1.594 1.00 0.00 C ATOM 384 C ARG A 27 2.630 -10.023 -2.478 1.00 0.00 C ATOM 385 O ARG A 27 3.711 -10.407 -2.032 1.00 0.00 O ATOM 386 CB ARG A 27 0.424 -11.116 -2.004 1.00 0.00 C ATOM 387 CG ARG A 27 -0.124 -11.897 -0.822 1.00 0.00 C ATOM 388 CD ARG A 27 -1.481 -12.511 -1.130 1.00 0.00 C ATOM 389 NE ARG A 27 -1.407 -13.503 -2.200 1.00 0.00 N ATOM 390 CZ ARG A 27 -0.756 -14.659 -2.098 1.00 0.00 C ATOM 391 NH1 ARG A 27 -0.138 -14.986 -0.969 1.00 0.00 N ATOM 392 NH2 ARG A 27 -0.731 -15.498 -3.126 1.00 0.00 N ATOM 0 H ARG A 27 -0.114 -8.675 -2.232 1.00 0.00 H new ATOM 0 HA ARG A 27 1.702 -10.169 -0.564 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.406 -10.684 -2.562 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.938 -11.802 -2.677 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.578 -12.685 -0.550 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.211 -11.237 0.041 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.879 -12.979 -0.230 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.178 -11.723 -1.415 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.883 -13.297 -3.078 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.160 -14.349 -0.172 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.359 -15.874 -0.898 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.211 -15.256 -3.993 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.232 -16.384 -3.049 1.00 0.00 H new ATOM 406 N GLU A 28 2.476 -9.608 -3.733 1.00 0.00 N ATOM 407 CA GLU A 28 3.599 -9.583 -4.664 1.00 0.00 C ATOM 408 C GLU A 28 4.574 -8.474 -4.291 1.00 0.00 C ATOM 409 O GLU A 28 5.788 -8.639 -4.396 1.00 0.00 O ATOM 410 CB GLU A 28 3.110 -9.395 -6.104 1.00 0.00 C ATOM 411 CG GLU A 28 2.754 -10.701 -6.799 1.00 0.00 C ATOM 412 CD GLU A 28 2.391 -10.513 -8.260 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.601 -9.400 -8.788 1.00 0.00 O ATOM 414 OE2 GLU A 28 1.897 -11.479 -8.878 1.00 0.00 O ATOM 0 H GLU A 28 1.591 -9.287 -4.126 1.00 0.00 H new ATOM 0 HA GLU A 28 4.115 -10.541 -4.599 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.236 -8.744 -6.100 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.884 -8.886 -6.679 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.597 -11.388 -6.725 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.917 -11.167 -6.279 1.00 0.00 H new ATOM 421 N ASN A 29 4.031 -7.347 -3.844 1.00 0.00 N ATOM 422 CA ASN A 29 4.851 -6.210 -3.446 1.00 0.00 C ATOM 423 C ASN A 29 4.625 -5.861 -1.979 1.00 0.00 C ATOM 424 O ASN A 29 3.926 -4.898 -1.657 1.00 0.00 O ATOM 425 CB ASN A 29 4.539 -5.000 -4.324 1.00 0.00 C ATOM 426 CG ASN A 29 5.442 -3.822 -4.017 1.00 0.00 C ATOM 427 OD1 ASN A 29 5.862 -3.631 -2.871 1.00 0.00 O ATOM 428 ND2 ASN A 29 5.754 -3.031 -5.042 1.00 0.00 N ATOM 0 H ASN A 29 3.027 -7.197 -3.748 1.00 0.00 H new ATOM 0 HA ASN A 29 5.898 -6.486 -3.576 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.649 -5.276 -5.373 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.499 -4.706 -4.179 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.365 -2.227 -4.898 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.382 -3.229 -5.971 1.00 0.00 H new ATOM 435 N ARG A 30 5.238 -6.638 -1.095 1.00 0.00 N ATOM 436 CA ARG A 30 5.117 -6.413 0.341 1.00 0.00 C ATOM 437 C ARG A 30 5.745 -5.081 0.764 1.00 0.00 C ATOM 438 O ARG A 30 5.727 -4.735 1.945 1.00 0.00 O ATOM 439 CB ARG A 30 5.773 -7.562 1.108 1.00 0.00 C ATOM 440 CG ARG A 30 5.374 -7.624 2.575 1.00 0.00 C ATOM 441 CD ARG A 30 4.387 -8.749 2.842 1.00 0.00 C ATOM 442 NE ARG A 30 3.363 -8.360 3.812 1.00 0.00 N ATOM 443 CZ ARG A 30 2.104 -8.061 3.493 1.00 0.00 C ATOM 444 NH1 ARG A 30 1.698 -8.096 2.229 1.00 0.00 N ATOM 445 NH2 ARG A 30 1.244 -7.721 4.445 1.00 0.00 N ATOM 0 H ARG A 30 5.826 -7.432 -1.348 1.00 0.00 H new ATOM 0 HA ARG A 30 4.054 -6.371 0.580 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.509 -8.505 0.629 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.856 -7.462 1.039 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.264 -7.767 3.188 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.931 -6.673 2.872 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.909 -9.041 1.907 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.924 -9.622 3.212 1.00 0.00 H new ATOM 0 HE ARG A 30 3.630 -8.315 4.795 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.352 -8.354 1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.732 -7.865 1.997 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.547 -7.689 5.418 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.280 -7.492 4.203 1.00 0.00 H new ATOM 459 N ASN A 31 6.297 -4.335 -0.193 1.00 0.00 N ATOM 460 CA ASN A 31 6.920 -3.054 0.110 1.00 0.00 C ATOM 461 C ASN A 31 5.944 -1.899 -0.098 1.00 0.00 C ATOM 462 O ASN A 31 6.233 -0.760 0.268 1.00 0.00 O ATOM 463 CB ASN A 31 8.156 -2.856 -0.763 1.00 0.00 C ATOM 464 CG ASN A 31 8.895 -1.571 -0.443 1.00 0.00 C ATOM 465 OD1 ASN A 31 9.393 -1.388 0.668 1.00 0.00 O ATOM 466 ND2 ASN A 31 8.972 -0.675 -1.421 1.00 0.00 N ATOM 0 H ASN A 31 6.324 -4.597 -1.178 1.00 0.00 H new ATOM 0 HA ASN A 31 7.215 -3.062 1.159 1.00 0.00 H new ATOM 0 HB2 ASN A 31 8.830 -3.702 -0.629 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.858 -2.848 -1.812 1.00 0.00 H new ATOM 0 HD21 ASN A 31 9.459 0.208 -1.267 1.00 0.00 H new ATOM 0 HD22 ASN A 31 8.544 -0.870 -2.326 1.00 0.00 H new ATOM 473 N VAL A 32 4.792 -2.192 -0.696 1.00 0.00 N ATOM 474 CA VAL A 32 3.794 -1.166 -0.957 1.00 0.00 C ATOM 475 C VAL A 32 2.386 -1.681 -0.671 1.00 0.00 C ATOM 476 O VAL A 32 2.187 -2.879 -0.474 1.00 0.00 O ATOM 477 CB VAL A 32 3.900 -0.670 -2.413 1.00 0.00 C ATOM 478 CG1 VAL A 32 5.357 -0.376 -2.753 1.00 0.00 C ATOM 479 CG2 VAL A 32 3.322 -1.691 -3.383 1.00 0.00 C ATOM 0 H VAL A 32 4.530 -3.128 -1.007 1.00 0.00 H new ATOM 0 HA VAL A 32 3.989 -0.329 -0.286 1.00 0.00 H new ATOM 0 HB VAL A 32 3.318 0.247 -2.510 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.427 -0.026 -3.783 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.739 0.393 -2.082 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.948 -1.285 -2.638 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.410 -1.315 -4.402 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.870 -2.629 -3.294 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.271 -1.861 -3.149 1.00 0.00 H new ATOM 489 N HIS A 33 1.412 -0.773 -0.633 1.00 0.00 N ATOM 490 CA HIS A 33 0.030 -1.161 -0.353 1.00 0.00 C ATOM 491 C HIS A 33 -0.940 -0.621 -1.406 1.00 0.00 C ATOM 492 O HIS A 33 -0.765 0.481 -1.936 1.00 0.00 O ATOM 493 CB HIS A 33 -0.381 -0.710 1.060 1.00 0.00 C ATOM 494 CG HIS A 33 -0.874 0.705 1.159 1.00 0.00 C ATOM 495 ND1 HIS A 33 -2.145 1.031 1.581 1.00 0.00 N ATOM 496 CD2 HIS A 33 -0.251 1.882 0.912 1.00 0.00 C ATOM 497 CE1 HIS A 33 -2.282 2.345 1.591 1.00 0.00 C ATOM 498 NE2 HIS A 33 -1.147 2.883 1.189 1.00 0.00 N ATOM 0 H HIS A 33 1.551 0.225 -0.791 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.023 -2.249 -0.399 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.162 -1.377 1.424 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.474 -0.828 1.725 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.763 2.009 0.562 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -3.171 2.886 1.879 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.965 3.883 1.099 1.00 0.00 H new ATOM 507 N ALA A 34 -1.959 -1.422 -1.709 1.00 0.00 N ATOM 508 CA ALA A 34 -2.965 -1.053 -2.692 1.00 0.00 C ATOM 509 C ALA A 34 -4.301 -0.766 -2.020 1.00 0.00 C ATOM 510 O ALA A 34 -4.775 -1.551 -1.197 1.00 0.00 O ATOM 511 CB ALA A 34 -3.121 -2.160 -3.725 1.00 0.00 C ATOM 0 H ALA A 34 -2.107 -2.337 -1.282 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.635 -0.144 -3.195 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.877 -1.872 -4.456 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.170 -2.321 -4.232 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.428 -3.080 -3.228 1.00 0.00 H new ATOM 517 N ILE A 35 -4.902 0.363 -2.373 1.00 0.00 N ATOM 518 CA ILE A 35 -6.185 0.758 -1.803 1.00 0.00 C ATOM 519 C ILE A 35 -7.319 0.505 -2.791 1.00 0.00 C ATOM 520 O ILE A 35 -7.266 0.946 -3.937 1.00 0.00 O ATOM 521 CB ILE A 35 -6.182 2.243 -1.402 1.00 0.00 C ATOM 522 CG1 ILE A 35 -4.923 2.572 -0.595 1.00 0.00 C ATOM 523 CG2 ILE A 35 -7.435 2.582 -0.608 1.00 0.00 C ATOM 524 CD1 ILE A 35 -4.854 4.012 -0.135 1.00 0.00 C ATOM 0 H ILE A 35 -4.522 1.022 -3.052 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.343 0.152 -0.911 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.178 2.849 -2.308 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.880 1.919 0.277 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.045 2.351 -1.202 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.417 3.636 -0.332 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.317 2.381 -1.216 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.470 1.972 0.294 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.935 4.170 0.430 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.865 4.672 -1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.712 4.233 0.499 1.00 0.00 H new ATOM 536 N VAL A 36 -8.344 -0.212 -2.345 1.00 0.00 N ATOM 537 CA VAL A 36 -9.480 -0.521 -3.196 1.00 0.00 C ATOM 538 C VAL A 36 -10.489 0.619 -3.208 1.00 0.00 C ATOM 539 O VAL A 36 -11.013 1.016 -2.165 1.00 0.00 O ATOM 540 CB VAL A 36 -10.169 -1.815 -2.734 1.00 0.00 C ATOM 541 CG1 VAL A 36 -11.302 -2.193 -3.677 1.00 0.00 C ATOM 542 CG2 VAL A 36 -9.152 -2.940 -2.623 1.00 0.00 C ATOM 0 H VAL A 36 -8.409 -0.589 -1.399 1.00 0.00 H new ATOM 0 HA VAL A 36 -9.101 -0.659 -4.209 1.00 0.00 H new ATOM 0 HB VAL A 36 -10.602 -1.645 -1.748 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -11.774 -3.112 -3.329 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -12.040 -1.391 -3.698 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -10.904 -2.347 -4.680 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -9.652 -3.851 -2.295 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -8.690 -3.110 -3.595 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -8.384 -2.667 -1.899 1.00 0.00 H new ATOM 552 N LEU A 37 -10.745 1.146 -4.399 1.00 0.00 N ATOM 553 CA LEU A 37 -11.678 2.250 -4.570 1.00 0.00 C ATOM 554 C LEU A 37 -12.403 2.142 -5.907 1.00 0.00 C ATOM 555 O LEU A 37 -11.903 1.518 -6.838 1.00 0.00 O ATOM 556 CB LEU A 37 -10.936 3.584 -4.484 1.00 0.00 C ATOM 557 CG LEU A 37 -9.482 3.564 -4.980 1.00 0.00 C ATOM 558 CD1 LEU A 37 -9.362 4.256 -6.332 1.00 0.00 C ATOM 559 CD2 LEU A 37 -8.574 4.219 -3.961 1.00 0.00 C ATOM 0 H LEU A 37 -10.315 0.823 -5.266 1.00 0.00 H new ATOM 0 HA LEU A 37 -12.418 2.201 -3.771 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -11.489 4.325 -5.061 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.943 3.918 -3.446 1.00 0.00 H new ATOM 0 HG LEU A 37 -9.173 2.526 -5.105 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.324 4.230 -6.663 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -9.989 3.742 -7.061 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.687 5.292 -6.241 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -7.546 4.199 -4.323 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.885 5.253 -3.808 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.636 3.678 -3.017 1.00 0.00 H new ATOM 571 N LYS A 38 -13.586 2.742 -5.996 1.00 0.00 N ATOM 572 CA LYS A 38 -14.373 2.688 -7.225 1.00 0.00 C ATOM 573 C LYS A 38 -14.050 3.851 -8.166 1.00 0.00 C ATOM 574 O LYS A 38 -13.488 4.868 -7.756 1.00 0.00 O ATOM 575 CB LYS A 38 -15.867 2.690 -6.897 1.00 0.00 C ATOM 576 CG LYS A 38 -16.487 1.304 -6.860 1.00 0.00 C ATOM 577 CD LYS A 38 -17.560 1.204 -5.788 1.00 0.00 C ATOM 578 CE LYS A 38 -18.951 1.418 -6.364 1.00 0.00 C ATOM 579 NZ LYS A 38 -19.700 2.488 -5.648 1.00 0.00 N ATOM 0 H LYS A 38 -14.019 3.268 -5.237 1.00 0.00 H new ATOM 0 HA LYS A 38 -14.110 1.762 -7.737 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -16.017 3.171 -5.930 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -16.392 3.293 -7.638 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -16.920 1.072 -7.833 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -15.711 0.562 -6.671 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -17.510 0.224 -5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -17.369 1.945 -5.012 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -18.869 1.679 -7.419 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -19.512 0.485 -6.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -20.642 2.598 -6.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -19.803 2.229 -4.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -19.179 3.385 -5.722 1.00 0.00 H new ATOM 593 N GLU A 39 -14.431 3.687 -9.435 1.00 0.00 N ATOM 594 CA GLU A 39 -14.202 4.706 -10.458 1.00 0.00 C ATOM 595 C GLU A 39 -14.742 6.063 -10.016 1.00 0.00 C ATOM 596 O GLU A 39 -15.917 6.193 -9.676 1.00 0.00 O ATOM 597 CB GLU A 39 -14.868 4.297 -11.775 1.00 0.00 C ATOM 598 CG GLU A 39 -14.459 2.917 -12.266 1.00 0.00 C ATOM 599 CD GLU A 39 -13.736 2.966 -13.598 1.00 0.00 C ATOM 600 OE1 GLU A 39 -12.573 3.421 -13.624 1.00 0.00 O ATOM 601 OE2 GLU A 39 -14.332 2.549 -14.613 1.00 0.00 O ATOM 0 H GLU A 39 -14.903 2.851 -9.779 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.125 4.791 -10.605 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.950 4.321 -11.647 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -14.621 5.033 -12.540 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -13.814 2.447 -11.523 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -15.346 2.291 -12.360 1.00 0.00 H new ATOM 608 N GLY A 40 -13.879 7.071 -10.037 1.00 0.00 N ATOM 609 CA GLY A 40 -14.291 8.403 -9.643 1.00 0.00 C ATOM 610 C GLY A 40 -13.949 8.723 -8.202 1.00 0.00 C ATOM 611 O GLY A 40 -14.193 9.838 -7.737 1.00 0.00 O ATOM 0 H GLY A 40 -12.902 6.989 -10.320 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -13.813 9.134 -10.296 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.367 8.503 -9.787 1.00 0.00 H new ATOM 615 N SER A 41 -13.388 7.752 -7.486 1.00 0.00 N ATOM 616 CA SER A 41 -13.023 7.957 -6.090 1.00 0.00 C ATOM 617 C SER A 41 -12.061 9.130 -5.944 1.00 0.00 C ATOM 618 O SER A 41 -11.094 9.255 -6.695 1.00 0.00 O ATOM 619 CB SER A 41 -12.395 6.691 -5.509 1.00 0.00 C ATOM 620 OG SER A 41 -11.582 6.987 -4.388 1.00 0.00 O ATOM 0 H SER A 41 -13.178 6.822 -7.848 1.00 0.00 H new ATOM 0 HA SER A 41 -13.933 8.186 -5.536 1.00 0.00 H new ATOM 0 HB2 SER A 41 -13.181 5.994 -5.217 1.00 0.00 H new ATOM 0 HB3 SER A 41 -11.797 6.195 -6.274 1.00 0.00 H new ATOM 0 HG SER A 41 -11.417 6.167 -3.878 1.00 0.00 H new ATOM 626 N ALA A 42 -12.334 9.981 -4.964 1.00 0.00 N ATOM 627 CA ALA A 42 -11.497 11.150 -4.701 1.00 0.00 C ATOM 628 C ALA A 42 -10.084 10.733 -4.309 1.00 0.00 C ATOM 629 O ALA A 42 -9.753 10.683 -3.125 1.00 0.00 O ATOM 630 CB ALA A 42 -12.115 12.002 -3.604 1.00 0.00 C ATOM 0 H ALA A 42 -13.131 9.885 -4.335 1.00 0.00 H new ATOM 0 HA ALA A 42 -11.437 11.738 -5.617 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -11.482 12.870 -3.417 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -13.105 12.335 -3.916 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -12.202 11.413 -2.691 1.00 0.00 H new ATOM 636 N MET A 43 -9.260 10.419 -5.305 1.00 0.00 N ATOM 637 CA MET A 43 -7.902 9.995 -5.062 1.00 0.00 C ATOM 638 C MET A 43 -6.918 10.869 -5.823 1.00 0.00 C ATOM 639 O MET A 43 -7.078 11.100 -7.020 1.00 0.00 O ATOM 640 CB MET A 43 -7.759 8.551 -5.496 1.00 0.00 C ATOM 641 CG MET A 43 -8.697 7.612 -4.750 1.00 0.00 C ATOM 642 SD MET A 43 -8.314 7.500 -2.991 1.00 0.00 S ATOM 643 CE MET A 43 -9.894 7.927 -2.263 1.00 0.00 C ATOM 0 H MET A 43 -9.520 10.454 -6.291 1.00 0.00 H new ATOM 0 HA MET A 43 -7.680 10.089 -3.999 1.00 0.00 H new ATOM 0 HB2 MET A 43 -7.955 8.477 -6.566 1.00 0.00 H new ATOM 0 HB3 MET A 43 -6.730 8.230 -5.337 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.724 7.957 -4.873 1.00 0.00 H new ATOM 0 HG3 MET A 43 -8.639 6.618 -5.194 1.00 0.00 H new ATOM 0 HE1 MET A 43 -9.731 8.489 -1.344 1.00 0.00 H new ATOM 0 HE2 MET A 43 -10.465 8.535 -2.964 1.00 0.00 H new ATOM 0 HE3 MET A 43 -10.449 7.016 -2.038 1.00 0.00 H new ATOM 653 N THR A 44 -5.907 11.360 -5.122 1.00 0.00 N ATOM 654 CA THR A 44 -4.903 12.212 -5.740 1.00 0.00 C ATOM 655 C THR A 44 -4.246 11.511 -6.924 1.00 0.00 C ATOM 656 O THR A 44 -4.182 10.280 -6.976 1.00 0.00 O ATOM 657 CB THR A 44 -3.842 12.615 -4.714 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.024 11.509 -4.375 1.00 0.00 O ATOM 659 CG2 THR A 44 -4.428 13.162 -3.430 1.00 0.00 C ATOM 0 H THR A 44 -5.761 11.184 -4.128 1.00 0.00 H new ATOM 0 HA THR A 44 -5.401 13.110 -6.106 1.00 0.00 H new ATOM 0 HB THR A 44 -3.262 13.402 -5.195 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.258 11.818 -3.847 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.622 13.428 -2.747 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.024 14.048 -3.650 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.061 12.405 -2.967 1.00 0.00 H new ATOM 667 N LYS A 45 -3.763 12.304 -7.875 1.00 0.00 N ATOM 668 CA LYS A 45 -3.108 11.769 -9.061 1.00 0.00 C ATOM 669 C LYS A 45 -1.621 11.560 -8.810 1.00 0.00 C ATOM 670 O LYS A 45 -0.974 10.757 -9.482 1.00 0.00 O ATOM 671 CB LYS A 45 -3.302 12.704 -10.245 1.00 0.00 C ATOM 672 CG LYS A 45 -4.556 12.411 -11.053 1.00 0.00 C ATOM 673 CD LYS A 45 -5.734 13.238 -10.567 1.00 0.00 C ATOM 674 CE LYS A 45 -7.029 12.445 -10.613 1.00 0.00 C ATOM 675 NZ LYS A 45 -8.225 13.333 -10.652 1.00 0.00 N ATOM 0 H LYS A 45 -3.814 13.322 -7.846 1.00 0.00 H new ATOM 0 HA LYS A 45 -3.564 10.806 -9.290 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.345 13.731 -9.883 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.433 12.633 -10.900 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.370 12.623 -12.106 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.799 11.351 -10.980 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.548 13.573 -9.547 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.831 14.132 -11.184 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.028 11.799 -11.491 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.088 11.795 -9.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.087 12.753 -10.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.241 13.932 -9.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.183 13.935 -11.499 1.00 0.00 H new ATOM 689 N ASP A 46 -1.088 12.299 -7.837 1.00 0.00 N ATOM 690 CA ASP A 46 0.327 12.217 -7.476 1.00 0.00 C ATOM 691 C ASP A 46 0.842 10.783 -7.558 1.00 0.00 C ATOM 692 O ASP A 46 0.082 9.827 -7.403 1.00 0.00 O ATOM 693 CB ASP A 46 0.543 12.766 -6.063 1.00 0.00 C ATOM 694 CG ASP A 46 1.690 13.755 -5.989 1.00 0.00 C ATOM 695 OD1 ASP A 46 2.348 13.984 -7.026 1.00 0.00 O ATOM 696 OD2 ASP A 46 1.931 14.301 -4.892 1.00 0.00 O ATOM 0 H ASP A 46 -1.621 12.967 -7.280 1.00 0.00 H new ATOM 0 HA ASP A 46 0.888 12.820 -8.190 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -0.372 13.251 -5.722 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.738 11.938 -5.382 1.00 0.00 H new ATOM 701 N PHE A 47 2.137 10.646 -7.810 1.00 0.00 N ATOM 702 CA PHE A 47 2.757 9.334 -7.921 1.00 0.00 C ATOM 703 C PHE A 47 3.338 8.885 -6.582 1.00 0.00 C ATOM 704 O PHE A 47 4.025 9.646 -5.903 1.00 0.00 O ATOM 705 CB PHE A 47 3.849 9.359 -8.991 1.00 0.00 C ATOM 706 CG PHE A 47 4.609 8.072 -9.087 1.00 0.00 C ATOM 707 CD1 PHE A 47 5.719 7.847 -8.291 1.00 0.00 C ATOM 708 CD2 PHE A 47 4.193 7.077 -9.951 1.00 0.00 C ATOM 709 CE1 PHE A 47 6.400 6.648 -8.357 1.00 0.00 C ATOM 710 CE2 PHE A 47 4.872 5.881 -10.024 1.00 0.00 C ATOM 711 CZ PHE A 47 5.975 5.663 -9.225 1.00 0.00 C ATOM 0 H PHE A 47 2.778 11.428 -7.941 1.00 0.00 H new ATOM 0 HA PHE A 47 1.989 8.617 -8.212 1.00 0.00 H new ATOM 0 HB2 PHE A 47 3.397 9.580 -9.958 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.545 10.169 -8.772 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.055 8.617 -7.612 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.327 7.239 -10.575 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.264 6.481 -7.730 1.00 0.00 H new ATOM 0 HE2 PHE A 47 4.541 5.113 -10.707 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.505 4.723 -9.279 1.00 0.00 H new ATOM 721 N ARG A 48 3.051 7.640 -6.211 1.00 0.00 N ATOM 722 CA ARG A 48 3.537 7.076 -4.956 1.00 0.00 C ATOM 723 C ARG A 48 3.743 5.571 -5.099 1.00 0.00 C ATOM 724 O ARG A 48 2.782 4.813 -5.238 1.00 0.00 O ATOM 725 CB ARG A 48 2.552 7.368 -3.822 1.00 0.00 C ATOM 726 CG ARG A 48 2.759 8.723 -3.168 1.00 0.00 C ATOM 727 CD ARG A 48 1.463 9.261 -2.586 1.00 0.00 C ATOM 728 NE ARG A 48 1.186 8.701 -1.264 1.00 0.00 N ATOM 729 CZ ARG A 48 0.926 9.431 -0.178 1.00 0.00 C ATOM 730 NH1 ARG A 48 0.887 10.756 -0.244 1.00 0.00 N ATOM 731 NH2 ARG A 48 0.698 8.829 0.980 1.00 0.00 N ATOM 0 H ARG A 48 2.482 7.000 -6.765 1.00 0.00 H new ATOM 0 HA ARG A 48 4.493 7.541 -4.714 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.536 7.314 -4.212 1.00 0.00 H new ATOM 0 HB3 ARG A 48 2.644 6.590 -3.064 1.00 0.00 H new ATOM 0 HG2 ARG A 48 3.506 8.638 -2.379 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.150 9.427 -3.902 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.520 10.347 -2.516 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.638 9.028 -3.259 1.00 0.00 H new ATOM 0 HE ARG A 48 1.192 7.686 -1.166 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.057 11.228 -1.132 1.00 0.00 H new ATOM 0 HH12 ARG A 48 0.687 11.303 0.594 1.00 0.00 H new ATOM 0 HH21 ARG A 48 0.722 7.811 1.039 1.00 0.00 H new ATOM 0 HH22 ARG A 48 0.499 9.384 1.813 1.00 0.00 H new ATOM 745 N CYS A 49 5.002 5.150 -5.082 1.00 0.00 N ATOM 746 CA CYS A 49 5.340 3.737 -5.222 1.00 0.00 C ATOM 747 C CYS A 49 4.713 2.900 -4.115 1.00 0.00 C ATOM 748 O CYS A 49 4.309 1.762 -4.340 1.00 0.00 O ATOM 749 CB CYS A 49 6.859 3.549 -5.207 1.00 0.00 C ATOM 750 SG CYS A 49 7.627 3.526 -6.858 1.00 0.00 S ATOM 0 H CYS A 49 5.807 5.767 -4.973 1.00 0.00 H new ATOM 0 HA CYS A 49 4.939 3.398 -6.177 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.307 4.352 -4.622 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.093 2.614 -4.697 1.00 0.00 H new ATOM 0 HG CYS A 49 7.174 4.521 -7.561 1.00 0.00 H new ATOM 755 N ASP A 50 4.637 3.459 -2.916 1.00 0.00 N ATOM 756 CA ASP A 50 4.073 2.737 -1.786 1.00 0.00 C ATOM 757 C ASP A 50 2.549 2.732 -1.824 1.00 0.00 C ATOM 758 O ASP A 50 1.909 2.174 -0.939 1.00 0.00 O ATOM 759 CB ASP A 50 4.552 3.353 -0.472 1.00 0.00 C ATOM 760 CG ASP A 50 4.228 4.832 -0.374 1.00 0.00 C ATOM 761 OD1 ASP A 50 4.648 5.593 -1.270 1.00 0.00 O ATOM 762 OD2 ASP A 50 3.553 5.229 0.600 1.00 0.00 O ATOM 0 H ASP A 50 4.956 4.404 -2.702 1.00 0.00 H new ATOM 0 HA ASP A 50 4.417 1.705 -1.853 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.089 2.826 0.363 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.629 3.213 -0.380 1.00 0.00 H new ATOM 767 N ARG A 51 1.969 3.346 -2.850 1.00 0.00 N ATOM 768 CA ARG A 51 0.524 3.395 -2.972 1.00 0.00 C ATOM 769 C ARG A 51 0.068 2.950 -4.355 1.00 0.00 C ATOM 770 O ARG A 51 0.567 3.428 -5.373 1.00 0.00 O ATOM 771 CB ARG A 51 0.028 4.813 -2.693 1.00 0.00 C ATOM 772 CG ARG A 51 -1.459 4.890 -2.408 1.00 0.00 C ATOM 773 CD ARG A 51 -1.954 6.325 -2.462 1.00 0.00 C ATOM 774 NE ARG A 51 -1.810 6.914 -3.796 1.00 0.00 N ATOM 775 CZ ARG A 51 -1.675 8.222 -4.015 1.00 0.00 C ATOM 776 NH1 ARG A 51 -1.683 9.079 -3.001 1.00 0.00 N ATOM 777 NH2 ARG A 51 -1.535 8.678 -5.253 1.00 0.00 N ATOM 0 H ARG A 51 2.477 3.812 -3.602 1.00 0.00 H new ATOM 0 HA ARG A 51 0.100 2.708 -2.240 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.574 5.219 -1.842 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.258 5.445 -3.551 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -2.003 4.287 -3.135 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.666 4.468 -1.425 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -3.002 6.357 -2.165 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.400 6.925 -1.741 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.813 6.288 -4.602 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.793 8.738 -2.046 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.579 10.078 -3.177 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.531 8.028 -6.039 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.432 9.679 -5.419 1.00 0.00 H new ATOM 791 N VAL A 52 -0.890 2.031 -4.378 1.00 0.00 N ATOM 792 CA VAL A 52 -1.437 1.522 -5.630 1.00 0.00 C ATOM 793 C VAL A 52 -2.955 1.655 -5.627 1.00 0.00 C ATOM 794 O VAL A 52 -3.627 1.059 -4.787 1.00 0.00 O ATOM 795 CB VAL A 52 -1.061 0.043 -5.854 1.00 0.00 C ATOM 796 CG1 VAL A 52 -1.543 -0.438 -7.215 1.00 0.00 C ATOM 797 CG2 VAL A 52 0.442 -0.156 -5.710 1.00 0.00 C ATOM 0 H VAL A 52 -1.305 1.622 -3.541 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.010 2.113 -6.440 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.559 -0.555 -5.090 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.266 -1.484 -7.350 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.627 -0.339 -7.273 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.081 0.164 -7.998 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.687 -1.206 -5.872 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.962 0.456 -6.447 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.754 0.139 -4.708 1.00 0.00 H new ATOM 807 N TRP A 53 -3.498 2.438 -6.561 1.00 0.00 N ATOM 808 CA TRP A 53 -4.946 2.634 -6.626 1.00 0.00 C ATOM 809 C TRP A 53 -5.609 1.437 -7.286 1.00 0.00 C ATOM 810 O TRP A 53 -5.166 0.964 -8.334 1.00 0.00 O ATOM 811 CB TRP A 53 -5.318 3.902 -7.419 1.00 0.00 C ATOM 812 CG TRP A 53 -5.064 5.216 -6.726 1.00 0.00 C ATOM 813 CD1 TRP A 53 -4.640 6.375 -7.312 1.00 0.00 C ATOM 814 CD2 TRP A 53 -5.231 5.517 -5.338 1.00 0.00 C ATOM 815 NE1 TRP A 53 -4.546 7.372 -6.372 1.00 0.00 N ATOM 816 CE2 TRP A 53 -4.878 6.860 -5.151 1.00 0.00 C ATOM 817 CE3 TRP A 53 -5.636 4.776 -4.239 1.00 0.00 C ATOM 818 CZ2 TRP A 53 -4.914 7.474 -3.904 1.00 0.00 C ATOM 819 CZ3 TRP A 53 -5.675 5.382 -3.002 1.00 0.00 C ATOM 820 CH2 TRP A 53 -5.310 6.718 -2.841 1.00 0.00 C ATOM 0 H TRP A 53 -2.966 2.939 -7.272 1.00 0.00 H new ATOM 0 HA TRP A 53 -5.300 2.746 -5.601 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -4.762 3.896 -8.357 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.376 3.848 -7.675 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -4.412 6.490 -8.361 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -4.273 8.337 -6.556 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -5.917 3.739 -4.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -4.639 8.511 -3.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -5.994 4.812 -2.142 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -5.342 7.162 -1.857 1.00 0.00 H new ATOM 831 N VAL A 54 -6.672 0.953 -6.664 1.00 0.00 N ATOM 832 CA VAL A 54 -7.410 -0.179 -7.182 1.00 0.00 C ATOM 833 C VAL A 54 -8.811 0.276 -7.570 1.00 0.00 C ATOM 834 O VAL A 54 -9.752 0.157 -6.788 1.00 0.00 O ATOM 835 CB VAL A 54 -7.485 -1.305 -6.131 1.00 0.00 C ATOM 836 CG1 VAL A 54 -8.488 -2.380 -6.536 1.00 0.00 C ATOM 837 CG2 VAL A 54 -6.108 -1.908 -5.904 1.00 0.00 C ATOM 0 H VAL A 54 -7.042 1.333 -5.793 1.00 0.00 H new ATOM 0 HA VAL A 54 -6.897 -0.571 -8.060 1.00 0.00 H new ATOM 0 HB VAL A 54 -7.833 -0.869 -5.195 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.515 -3.158 -5.773 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -9.478 -1.935 -6.636 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -8.189 -2.817 -7.489 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.176 -2.701 -5.160 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.732 -2.320 -6.841 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.426 -1.135 -5.549 1.00 0.00 H new ATOM 847 N ILE A 55 -8.928 0.833 -8.771 1.00 0.00 N ATOM 848 CA ILE A 55 -10.203 1.342 -9.253 1.00 0.00 C ATOM 849 C ILE A 55 -11.088 0.222 -9.773 1.00 0.00 C ATOM 850 O ILE A 55 -10.712 -0.532 -10.674 1.00 0.00 O ATOM 851 CB ILE A 55 -10.010 2.409 -10.349 1.00 0.00 C ATOM 852 CG1 ILE A 55 -8.933 3.413 -9.926 1.00 0.00 C ATOM 853 CG2 ILE A 55 -11.323 3.127 -10.629 1.00 0.00 C ATOM 854 CD1 ILE A 55 -8.186 4.030 -11.088 1.00 0.00 C ATOM 0 H ILE A 55 -8.154 0.942 -9.427 1.00 0.00 H new ATOM 0 HA ILE A 55 -10.698 1.808 -8.401 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.686 1.913 -11.264 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.398 4.207 -9.342 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -8.219 2.913 -9.272 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.169 3.877 -11.405 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.068 2.405 -10.964 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.673 3.613 -9.719 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -7.440 4.730 -10.711 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -7.691 3.245 -11.660 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -8.888 4.560 -11.732 1.00 0.00 H new ATOM 866 N VAL A 56 -12.266 0.116 -9.175 1.00 0.00 N ATOM 867 CA VAL A 56 -13.220 -0.910 -9.544 1.00 0.00 C ATOM 868 C VAL A 56 -14.576 -0.306 -9.891 1.00 0.00 C ATOM 869 O VAL A 56 -14.852 0.853 -9.581 1.00 0.00 O ATOM 870 CB VAL A 56 -13.397 -1.933 -8.401 1.00 0.00 C ATOM 871 CG1 VAL A 56 -12.077 -2.620 -8.080 1.00 0.00 C ATOM 872 CG2 VAL A 56 -13.958 -1.254 -7.160 1.00 0.00 C ATOM 0 H VAL A 56 -12.582 0.734 -8.428 1.00 0.00 H new ATOM 0 HA VAL A 56 -12.824 -1.417 -10.424 1.00 0.00 H new ATOM 0 HB VAL A 56 -14.105 -2.693 -8.732 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -12.227 -3.336 -7.272 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -11.714 -3.142 -8.965 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -11.344 -1.874 -7.773 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -14.076 -1.990 -6.365 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -13.273 -0.472 -6.832 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -14.927 -0.813 -7.393 1.00 0.00 H new ATOM 882 N ASN A 57 -15.424 -1.106 -10.525 1.00 0.00 N ATOM 883 CA ASN A 57 -16.756 -0.657 -10.906 1.00 0.00 C ATOM 884 C ASN A 57 -17.729 -0.811 -9.742 1.00 0.00 C ATOM 885 O ASN A 57 -17.334 -1.179 -8.636 1.00 0.00 O ATOM 886 CB ASN A 57 -17.259 -1.438 -12.120 1.00 0.00 C ATOM 887 CG ASN A 57 -17.346 -2.928 -11.858 1.00 0.00 C ATOM 888 OD1 ASN A 57 -17.440 -3.366 -10.712 1.00 0.00 O ATOM 889 ND2 ASN A 57 -17.314 -3.717 -12.925 1.00 0.00 N ATOM 0 H ASN A 57 -15.213 -2.069 -10.786 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.696 0.399 -11.171 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -18.243 -1.065 -12.406 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -16.593 -1.259 -12.964 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -17.368 -4.729 -12.813 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -17.235 -3.311 -13.857 1.00 0.00 H new ATOM 896 N ASP A 58 -19.002 -0.519 -9.995 1.00 0.00 N ATOM 897 CA ASP A 58 -20.026 -0.617 -8.961 1.00 0.00 C ATOM 898 C ASP A 58 -20.125 -2.037 -8.406 1.00 0.00 C ATOM 899 O ASP A 58 -20.669 -2.252 -7.323 1.00 0.00 O ATOM 900 CB ASP A 58 -21.384 -0.177 -9.510 1.00 0.00 C ATOM 901 CG ASP A 58 -22.260 0.447 -8.440 1.00 0.00 C ATOM 902 OD1 ASP A 58 -22.586 -0.253 -7.459 1.00 0.00 O ATOM 903 OD2 ASP A 58 -22.616 1.635 -8.582 1.00 0.00 O ATOM 0 H ASP A 58 -19.348 -0.213 -10.905 1.00 0.00 H new ATOM 0 HA ASP A 58 -19.736 0.047 -8.147 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -21.233 0.540 -10.317 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -21.896 -1.038 -9.940 1.00 0.00 H new ATOM 908 N HIS A 59 -19.605 -3.003 -9.156 1.00 0.00 N ATOM 909 CA HIS A 59 -19.641 -4.400 -8.740 1.00 0.00 C ATOM 910 C HIS A 59 -18.409 -4.766 -7.915 1.00 0.00 C ATOM 911 O HIS A 59 -18.414 -5.758 -7.186 1.00 0.00 O ATOM 912 CB HIS A 59 -19.727 -5.307 -9.967 1.00 0.00 C ATOM 913 CG HIS A 59 -20.457 -6.588 -9.710 1.00 0.00 C ATOM 914 ND1 HIS A 59 -19.847 -7.714 -9.197 1.00 0.00 N ATOM 915 CD2 HIS A 59 -21.757 -6.917 -9.894 1.00 0.00 C ATOM 916 CE1 HIS A 59 -20.741 -8.679 -9.078 1.00 0.00 C ATOM 917 NE2 HIS A 59 -21.906 -8.221 -9.493 1.00 0.00 N ATOM 0 H HIS A 59 -19.153 -2.843 -10.056 1.00 0.00 H new ATOM 0 HA HIS A 59 -20.523 -4.542 -8.116 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -20.226 -4.769 -10.773 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -18.719 -5.535 -10.312 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -22.532 -6.274 -10.284 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -20.550 -9.674 -8.704 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -22.777 -8.751 -9.513 1.00 0.00 H new ATOM 926 N GLY A 60 -17.353 -3.969 -8.039 1.00 0.00 N ATOM 927 CA GLY A 60 -16.132 -4.241 -7.304 1.00 0.00 C ATOM 928 C GLY A 60 -15.074 -4.883 -8.180 1.00 0.00 C ATOM 929 O GLY A 60 -14.132 -5.498 -7.680 1.00 0.00 O ATOM 0 H GLY A 60 -17.321 -3.141 -8.634 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -15.744 -3.311 -6.889 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -16.354 -4.898 -6.463 1.00 0.00 H new ATOM 933 N VAL A 61 -15.224 -4.721 -9.493 1.00 0.00 N ATOM 934 CA VAL A 61 -14.280 -5.273 -10.453 1.00 0.00 C ATOM 935 C VAL A 61 -13.256 -4.221 -10.843 1.00 0.00 C ATOM 936 O VAL A 61 -13.613 -3.086 -11.138 1.00 0.00 O ATOM 937 CB VAL A 61 -14.998 -5.765 -11.724 1.00 0.00 C ATOM 938 CG1 VAL A 61 -14.028 -6.487 -12.648 1.00 0.00 C ATOM 939 CG2 VAL A 61 -16.173 -6.662 -11.364 1.00 0.00 C ATOM 0 H VAL A 61 -15.997 -4.207 -9.915 1.00 0.00 H new ATOM 0 HA VAL A 61 -13.784 -6.120 -9.978 1.00 0.00 H new ATOM 0 HB VAL A 61 -15.385 -4.895 -12.255 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -14.557 -6.825 -13.539 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -13.227 -5.807 -12.938 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -13.603 -7.347 -12.130 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -16.666 -6.999 -12.276 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -15.813 -7.526 -10.806 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -16.882 -6.105 -10.752 1.00 0.00 H new ATOM 949 N VAL A 62 -11.985 -4.595 -10.836 1.00 0.00 N ATOM 950 CA VAL A 62 -10.927 -3.665 -11.194 1.00 0.00 C ATOM 951 C VAL A 62 -10.988 -3.339 -12.680 1.00 0.00 C ATOM 952 O VAL A 62 -10.723 -4.193 -13.527 1.00 0.00 O ATOM 953 CB VAL A 62 -9.537 -4.231 -10.855 1.00 0.00 C ATOM 954 CG1 VAL A 62 -8.460 -3.196 -11.127 1.00 0.00 C ATOM 955 CG2 VAL A 62 -9.484 -4.686 -9.407 1.00 0.00 C ATOM 0 H VAL A 62 -11.664 -5.531 -10.588 1.00 0.00 H new ATOM 0 HA VAL A 62 -11.082 -2.757 -10.611 1.00 0.00 H new ATOM 0 HB VAL A 62 -9.354 -5.095 -11.493 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -7.484 -3.614 -10.882 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -8.481 -2.917 -12.181 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -8.641 -2.313 -10.514 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -8.493 -5.083 -9.186 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -9.690 -3.840 -8.752 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -10.231 -5.462 -9.242 1.00 0.00 H new ATOM 965 N THR A 63 -11.351 -2.101 -12.989 1.00 0.00 N ATOM 966 CA THR A 63 -11.457 -1.666 -14.374 1.00 0.00 C ATOM 967 C THR A 63 -10.141 -1.076 -14.867 1.00 0.00 C ATOM 968 O THR A 63 -9.824 -1.147 -16.054 1.00 0.00 O ATOM 969 CB THR A 63 -12.573 -0.637 -14.527 1.00 0.00 C ATOM 970 OG1 THR A 63 -12.261 0.550 -13.821 1.00 0.00 O ATOM 971 CG2 THR A 63 -13.915 -1.130 -14.029 1.00 0.00 C ATOM 0 H THR A 63 -11.576 -1.383 -12.301 1.00 0.00 H new ATOM 0 HA THR A 63 -11.692 -2.541 -14.980 1.00 0.00 H new ATOM 0 HB THR A 63 -12.649 -0.450 -15.598 1.00 0.00 H new ATOM 0 HG1 THR A 63 -12.606 0.486 -12.906 1.00 0.00 H new ATOM 0 HG21 THR A 63 -14.663 -0.350 -14.167 1.00 0.00 H new ATOM 0 HG22 THR A 63 -14.208 -2.017 -14.590 1.00 0.00 H new ATOM 0 HG23 THR A 63 -13.841 -1.379 -12.970 1.00 0.00 H new ATOM 979 N SER A 64 -9.379 -0.494 -13.951 1.00 0.00 N ATOM 980 CA SER A 64 -8.100 0.106 -14.301 1.00 0.00 C ATOM 981 C SER A 64 -6.944 -0.775 -13.842 1.00 0.00 C ATOM 982 O SER A 64 -7.041 -1.467 -12.830 1.00 0.00 O ATOM 983 CB SER A 64 -7.977 1.501 -13.684 1.00 0.00 C ATOM 984 OG SER A 64 -9.129 2.282 -13.954 1.00 0.00 O ATOM 0 H SER A 64 -9.624 -0.425 -12.963 1.00 0.00 H new ATOM 0 HA SER A 64 -8.054 0.196 -15.386 1.00 0.00 H new ATOM 0 HB2 SER A 64 -7.837 1.414 -12.607 1.00 0.00 H new ATOM 0 HB3 SER A 64 -7.094 2.001 -14.081 1.00 0.00 H new ATOM 0 HG SER A 64 -9.026 3.168 -13.548 1.00 0.00 H new ATOM 990 N VAL A 65 -5.849 -0.739 -14.594 1.00 0.00 N ATOM 991 CA VAL A 65 -4.664 -1.530 -14.278 1.00 0.00 C ATOM 992 C VAL A 65 -4.046 -1.110 -12.946 1.00 0.00 C ATOM 993 O VAL A 65 -3.411 -0.059 -12.862 1.00 0.00 O ATOM 994 CB VAL A 65 -3.600 -1.377 -15.374 1.00 0.00 C ATOM 995 CG1 VAL A 65 -2.401 -2.269 -15.098 1.00 0.00 C ATOM 996 CG2 VAL A 65 -4.194 -1.667 -16.745 1.00 0.00 C ATOM 0 H VAL A 65 -5.757 -0.166 -15.433 1.00 0.00 H new ATOM 0 HA VAL A 65 -4.988 -2.569 -14.212 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.253 -0.344 -15.368 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -1.663 -2.141 -15.889 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -1.957 -1.996 -14.140 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -2.722 -3.310 -15.066 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.423 -1.553 -17.507 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -4.578 -2.687 -16.767 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.007 -0.969 -16.944 1.00 0.00 H new ATOM 1006 N PRO A 66 -4.198 -1.925 -11.884 1.00 0.00 N ATOM 1007 CA PRO A 66 -3.620 -1.606 -10.582 1.00 0.00 C ATOM 1008 C PRO A 66 -2.117 -1.406 -10.673 1.00 0.00 C ATOM 1009 O PRO A 66 -1.353 -2.363 -10.687 1.00 0.00 O ATOM 1010 CB PRO A 66 -3.940 -2.827 -9.716 1.00 0.00 C ATOM 1011 CG PRO A 66 -5.066 -3.509 -10.405 1.00 0.00 C ATOM 1012 CD PRO A 66 -4.910 -3.213 -11.873 1.00 0.00 C ATOM 0 HA PRO A 66 -4.023 -0.678 -10.177 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -3.075 -3.485 -9.628 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.219 -2.530 -8.705 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -5.040 -4.583 -10.221 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -6.025 -3.145 -10.035 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -4.342 -3.991 -12.382 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -5.875 -3.143 -12.374 1.00 0.00 H new ATOM 1019 N HIS A 67 -1.704 -0.155 -10.746 1.00 0.00 N ATOM 1020 CA HIS A 67 -0.301 0.183 -10.834 1.00 0.00 C ATOM 1021 C HIS A 67 0.079 1.152 -9.728 1.00 0.00 C ATOM 1022 O HIS A 67 -0.781 1.734 -9.068 1.00 0.00 O ATOM 1023 CB HIS A 67 0.019 0.792 -12.198 1.00 0.00 C ATOM 1024 CG HIS A 67 -0.749 2.043 -12.490 1.00 0.00 C ATOM 1025 ND1 HIS A 67 -0.602 2.760 -13.659 1.00 0.00 N ATOM 1026 CD2 HIS A 67 -1.675 2.707 -11.758 1.00 0.00 C ATOM 1027 CE1 HIS A 67 -1.402 3.812 -13.630 1.00 0.00 C ATOM 1028 NE2 HIS A 67 -2.065 3.801 -12.490 1.00 0.00 N ATOM 0 H HIS A 67 -2.330 0.650 -10.746 1.00 0.00 H new ATOM 0 HA HIS A 67 0.281 -0.731 -10.716 1.00 0.00 H new ATOM 0 HB2 HIS A 67 1.086 1.010 -12.248 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -0.192 0.056 -12.974 1.00 0.00 H new ATOM 0 HD1 HIS A 67 0.025 2.517 -14.426 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -2.039 2.428 -10.780 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -1.497 4.555 -14.408 1.00 0.00 H new ATOM 1037 N ILE A 68 1.372 1.313 -9.537 1.00 0.00 N ATOM 1038 CA ILE A 68 1.898 2.198 -8.526 1.00 0.00 C ATOM 1039 C ILE A 68 1.517 3.645 -8.843 1.00 0.00 C ATOM 1040 O ILE A 68 2.031 4.248 -9.786 1.00 0.00 O ATOM 1041 CB ILE A 68 3.434 2.005 -8.419 1.00 0.00 C ATOM 1042 CG1 ILE A 68 3.781 1.284 -7.114 1.00 0.00 C ATOM 1043 CG2 ILE A 68 4.183 3.319 -8.526 1.00 0.00 C ATOM 1044 CD1 ILE A 68 5.261 1.006 -6.947 1.00 0.00 C ATOM 0 H ILE A 68 2.087 0.831 -10.082 1.00 0.00 H new ATOM 0 HA ILE A 68 1.463 1.957 -7.556 1.00 0.00 H new ATOM 0 HB ILE A 68 3.752 1.391 -9.261 1.00 0.00 H new ATOM 0 HG12 ILE A 68 3.436 1.887 -6.274 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.236 0.341 -7.074 1.00 0.00 H new ATOM 0 HG21 ILE A 68 5.254 3.135 -8.446 1.00 0.00 H new ATOM 0 HG22 ILE A 68 3.966 3.784 -9.487 1.00 0.00 H new ATOM 0 HG23 ILE A 68 3.868 3.984 -7.722 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.430 0.494 -6.000 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.608 0.377 -7.767 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.811 1.947 -6.954 1.00 0.00 H new ATOM 1056 N THR A 69 0.581 4.179 -8.063 1.00 0.00 N ATOM 1057 CA THR A 69 0.098 5.543 -8.258 1.00 0.00 C ATOM 1058 C THR A 69 -0.312 6.161 -6.924 1.00 0.00 C ATOM 1059 O THR A 69 0.577 6.687 -6.226 1.00 0.00 O ATOM 1060 CB THR A 69 -1.085 5.548 -9.234 1.00 0.00 C ATOM 1061 OG1 THR A 69 -0.667 5.164 -10.534 1.00 0.00 O ATOM 1062 CG2 THR A 69 -1.781 6.892 -9.342 1.00 0.00 C ATOM 1063 OXT THR A 69 -1.515 6.112 -6.584 1.00 0.00 O ATOM 0 H THR A 69 0.140 3.685 -7.287 1.00 0.00 H new ATOM 0 HA THR A 69 0.905 6.142 -8.680 1.00 0.00 H new ATOM 0 HB THR A 69 -1.796 4.832 -8.823 1.00 0.00 H new ATOM 0 HG1 THR A 69 -1.453 5.034 -11.105 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.607 6.818 -10.050 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.166 7.182 -8.364 1.00 0.00 H new ATOM 0 HG23 THR A 69 -1.071 7.643 -9.689 1.00 0.00 H new