USER MOD reduce.3.24.130724 H: found=0, std=0, add=607, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 610 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 24 ASN : amide:sc= -5.29! C(o=-4.4!,f=-8.6!) USER MOD Set 1.2: A 26 HIS : no HD1:sc= -0.467 X(o=-4.4,f=-4.2) USER MOD Set 1.3: A 36 THR OG1 : rot 24:sc= -1.26! USER MOD Set 1.4: A 88 THR OG1 : rot 9:sc= 1.45 USER MOD Set 1.5: A 95 THR OG1 : rot -150:sc= 1.21 USER MOD Set 2.1: A 23 CYS SG : rot 180:sc= -0.131 USER MOD Set 2.2: A 25 HIS : no HE2:sc= -0.335 K(o=-0.47,f=-2.4!) USER MOD Set 2.3: A 87 SER OG : rot 170:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -3.36! C(o=-3.4!,f=-2.4!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.149 K(o=-0.15,f=-3.4!) USER MOD Single : A 33 HIS : no HE2:sc= -1.52 K(o=-1.5,f=-4.7!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= -0.981 K(o=-0.98,f=-0.42) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 ASN : amide:sc= 0.479 K(o=0.48,f=-9.2!) USER MOD Single : A 66 SER OG : rot 180:sc= 0.4 USER MOD Single : A 69 HIS : no HD1:sc= -0.132 X(o=-0.13,f=-0.48) USER MOD Single : A 70 CYS SG : rot 37:sc= 0.0979 USER MOD Single : A 71 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= -0.0916 K(o=-0.092,f=-0.79) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot 180:sc= -0.0957 USER MOD Single : A 92 SER OG : rot -160:sc= -0.994 USER MOD Single : A 93 SER OG : rot 180:sc= 0 USER MOD Single : A 98 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 19 19.906 -0.843 -3.332 1.00 0.00 N ATOM 2 CA SER A 19 19.672 0.282 -2.407 1.00 0.00 C ATOM 3 C SER A 19 18.217 0.738 -2.505 1.00 0.00 C ATOM 4 O SER A 19 17.453 0.624 -1.546 1.00 0.00 O ATOM 5 CB SER A 19 20.621 1.439 -2.741 1.00 0.00 C ATOM 6 OG SER A 19 20.566 2.456 -1.758 1.00 0.00 O ATOM 0 HA SER A 19 19.868 -0.044 -1.386 1.00 0.00 H new ATOM 0 HB2 SER A 19 21.641 1.063 -2.820 1.00 0.00 H new ATOM 0 HB3 SER A 19 20.359 1.857 -3.713 1.00 0.00 H new ATOM 0 HG SER A 19 21.183 3.178 -1.999 1.00 0.00 H new ATOM 14 N PHE A 20 17.839 1.251 -3.668 1.00 0.00 N ATOM 15 CA PHE A 20 16.455 1.619 -3.928 1.00 0.00 C ATOM 16 C PHE A 20 15.636 0.369 -4.192 1.00 0.00 C ATOM 17 O PHE A 20 16.044 -0.509 -4.958 1.00 0.00 O ATOM 18 CB PHE A 20 16.345 2.570 -5.121 1.00 0.00 C ATOM 19 CG PHE A 20 17.080 3.869 -4.944 1.00 0.00 C ATOM 20 CD1 PHE A 20 18.441 3.954 -5.189 1.00 0.00 C ATOM 21 CD2 PHE A 20 16.406 5.006 -4.531 1.00 0.00 C ATOM 22 CE1 PHE A 20 19.114 5.149 -5.026 1.00 0.00 C ATOM 23 CE2 PHE A 20 17.075 6.203 -4.366 1.00 0.00 C ATOM 24 CZ PHE A 20 18.430 6.274 -4.612 1.00 0.00 C ATOM 0 H PHE A 20 18.474 1.422 -4.448 1.00 0.00 H new ATOM 0 HA PHE A 20 16.070 2.135 -3.048 1.00 0.00 H new ATOM 0 HB2 PHE A 20 16.728 2.067 -6.009 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.292 2.784 -5.305 1.00 0.00 H new ATOM 0 HD1 PHE A 20 18.982 3.076 -5.511 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.345 4.956 -4.336 1.00 0.00 H new ATOM 0 HE1 PHE A 20 20.175 5.203 -5.222 1.00 0.00 H new ATOM 0 HE2 PHE A 20 16.537 7.083 -4.045 1.00 0.00 H new ATOM 0 HZ PHE A 20 18.955 7.209 -4.481 1.00 0.00 H new ATOM 34 N VAL A 21 14.483 0.301 -3.569 1.00 0.00 N ATOM 35 CA VAL A 21 13.664 -0.894 -3.608 1.00 0.00 C ATOM 36 C VAL A 21 12.196 -0.555 -3.853 1.00 0.00 C ATOM 37 O VAL A 21 11.661 0.409 -3.297 1.00 0.00 O ATOM 38 CB VAL A 21 13.831 -1.702 -2.297 1.00 0.00 C ATOM 39 CG1 VAL A 21 13.710 -0.783 -1.100 1.00 0.00 C ATOM 40 CG2 VAL A 21 12.820 -2.836 -2.200 1.00 0.00 C ATOM 0 H VAL A 21 14.086 1.066 -3.023 1.00 0.00 H new ATOM 0 HA VAL A 21 14.002 -1.509 -4.442 1.00 0.00 H new ATOM 0 HB VAL A 21 14.825 -2.150 -2.306 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.829 -1.361 -0.184 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.485 -0.018 -1.149 1.00 0.00 H new ATOM 0 HG13 VAL A 21 12.729 -0.307 -1.104 1.00 0.00 H new ATOM 0 HG21 VAL A 21 12.970 -3.378 -1.267 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.810 -2.426 -2.223 1.00 0.00 H new ATOM 0 HG23 VAL A 21 12.955 -3.516 -3.041 1.00 0.00 H new ATOM 50 N GLN A 22 11.562 -1.330 -4.721 1.00 0.00 N ATOM 51 CA GLN A 22 10.138 -1.198 -4.966 1.00 0.00 C ATOM 52 C GLN A 22 9.411 -2.312 -4.221 1.00 0.00 C ATOM 53 O GLN A 22 9.908 -3.435 -4.142 1.00 0.00 O ATOM 54 CB GLN A 22 9.843 -1.214 -6.479 1.00 0.00 C ATOM 55 CG GLN A 22 10.385 -2.426 -7.227 1.00 0.00 C ATOM 56 CD GLN A 22 9.431 -3.608 -7.242 1.00 0.00 C ATOM 57 OE1 GLN A 22 9.855 -4.761 -7.255 1.00 0.00 O ATOM 58 NE2 GLN A 22 8.135 -3.334 -7.267 1.00 0.00 N ATOM 0 H GLN A 22 12.017 -2.060 -5.269 1.00 0.00 H new ATOM 0 HA GLN A 22 9.777 -0.240 -4.593 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.764 -1.169 -6.624 1.00 0.00 H new ATOM 0 HB3 GLN A 22 10.263 -0.313 -6.925 1.00 0.00 H new ATOM 0 HG2 GLN A 22 10.610 -2.138 -8.254 1.00 0.00 H new ATOM 0 HG3 GLN A 22 11.325 -2.734 -6.770 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.818 -2.364 -7.255 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.454 -4.093 -7.298 1.00 0.00 H new ATOM 67 N CYS A 23 8.257 -2.006 -3.655 1.00 0.00 N ATOM 68 CA CYS A 23 7.597 -2.946 -2.765 1.00 0.00 C ATOM 69 C CYS A 23 6.080 -2.899 -2.904 1.00 0.00 C ATOM 70 O CYS A 23 5.496 -1.861 -3.216 1.00 0.00 O ATOM 71 CB CYS A 23 8.004 -2.643 -1.322 1.00 0.00 C ATOM 72 SG CYS A 23 7.849 -0.902 -0.864 1.00 0.00 S ATOM 0 H CYS A 23 7.762 -1.125 -3.793 1.00 0.00 H new ATOM 0 HA CYS A 23 7.913 -3.952 -3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 23 7.390 -3.241 -0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 23 9.037 -2.956 -1.173 1.00 0.00 H new ATOM 0 HG CYS A 23 8.213 -0.745 0.374 1.00 0.00 H new ATOM 78 N ASN A 24 5.447 -4.043 -2.681 1.00 0.00 N ATOM 79 CA ASN A 24 3.993 -4.125 -2.682 1.00 0.00 C ATOM 80 C ASN A 24 3.435 -3.518 -1.412 1.00 0.00 C ATOM 81 O ASN A 24 3.537 -4.099 -0.331 1.00 0.00 O ATOM 82 CB ASN A 24 3.509 -5.576 -2.828 1.00 0.00 C ATOM 83 CG ASN A 24 4.397 -6.569 -2.106 1.00 0.00 C ATOM 84 OD1 ASN A 24 4.172 -6.904 -0.939 1.00 0.00 O ATOM 85 ND2 ASN A 24 5.416 -7.051 -2.801 1.00 0.00 N ATOM 0 H ASN A 24 5.919 -4.928 -2.497 1.00 0.00 H new ATOM 0 HA ASN A 24 3.629 -3.562 -3.542 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.493 -5.656 -2.440 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.468 -5.835 -3.886 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.051 -7.726 -2.374 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.566 -6.748 -3.763 1.00 0.00 H new ATOM 92 N HIS A 25 2.851 -2.341 -1.548 1.00 0.00 N ATOM 93 CA HIS A 25 2.259 -1.653 -0.416 1.00 0.00 C ATOM 94 C HIS A 25 0.966 -2.358 -0.042 1.00 0.00 C ATOM 95 O HIS A 25 0.071 -2.511 -0.876 1.00 0.00 O ATOM 96 CB HIS A 25 1.985 -0.186 -0.757 1.00 0.00 C ATOM 97 CG HIS A 25 3.217 0.643 -1.014 1.00 0.00 C ATOM 98 ND1 HIS A 25 4.357 0.154 -1.616 1.00 0.00 N ATOM 99 CD2 HIS A 25 3.469 1.949 -0.757 1.00 0.00 C ATOM 100 CE1 HIS A 25 5.250 1.119 -1.717 1.00 0.00 C ATOM 101 NE2 HIS A 25 4.740 2.222 -1.206 1.00 0.00 N ATOM 0 H HIS A 25 2.774 -1.841 -2.434 1.00 0.00 H new ATOM 0 HA HIS A 25 2.951 -1.675 0.426 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.346 -0.146 -1.639 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.425 0.265 0.063 1.00 0.00 H new ATOM 0 HD1 HIS A 25 4.489 -0.806 -1.934 1.00 0.00 H new ATOM 0 HD2 HIS A 25 2.795 2.648 -0.285 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.236 1.022 -2.147 1.00 0.00 H new ATOM 110 N HIS A 26 0.883 -2.820 1.190 1.00 0.00 N ATOM 111 CA HIS A 26 -0.260 -3.606 1.628 1.00 0.00 C ATOM 112 C HIS A 26 -1.329 -2.727 2.241 1.00 0.00 C ATOM 113 O HIS A 26 -1.039 -1.894 3.086 1.00 0.00 O ATOM 114 CB HIS A 26 0.164 -4.666 2.651 1.00 0.00 C ATOM 115 CG HIS A 26 0.761 -5.898 2.041 1.00 0.00 C ATOM 116 ND1 HIS A 26 0.715 -7.141 2.643 1.00 0.00 N ATOM 117 CD2 HIS A 26 1.399 -6.080 0.863 1.00 0.00 C ATOM 118 CE1 HIS A 26 1.294 -8.028 1.857 1.00 0.00 C ATOM 119 NE2 HIS A 26 1.714 -7.410 0.771 1.00 0.00 N ATOM 0 H HIS A 26 1.592 -2.666 1.907 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.668 -4.098 0.745 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.888 -4.225 3.337 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.705 -4.951 3.244 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.619 -5.318 0.130 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.405 -9.081 2.067 1.00 0.00 H new ATOM 0 HE2 HIS A 26 2.196 -7.851 -0.012 1.00 0.00 H new ATOM 128 N LEU A 27 -2.559 -2.910 1.800 1.00 0.00 N ATOM 129 CA LEU A 27 -3.694 -2.298 2.462 1.00 0.00 C ATOM 130 C LEU A 27 -4.342 -3.362 3.340 1.00 0.00 C ATOM 131 O LEU A 27 -4.691 -4.449 2.860 1.00 0.00 O ATOM 132 CB LEU A 27 -4.698 -1.747 1.434 1.00 0.00 C ATOM 133 CG LEU A 27 -5.640 -0.640 1.933 1.00 0.00 C ATOM 134 CD1 LEU A 27 -6.555 -1.142 3.036 1.00 0.00 C ATOM 135 CD2 LEU A 27 -4.843 0.558 2.422 1.00 0.00 C ATOM 0 H LEU A 27 -2.797 -3.477 0.986 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.368 -1.454 3.070 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.139 -1.363 0.581 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.305 -2.576 1.070 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.262 -0.335 1.092 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.207 -0.333 3.364 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.161 -1.966 2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -5.955 -1.488 3.877 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.527 1.332 2.771 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -4.192 0.252 3.241 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.238 0.951 1.605 1.00 0.00 H new ATOM 147 N LEU A 28 -4.469 -3.066 4.619 1.00 0.00 N ATOM 148 CA LEU A 28 -5.005 -4.013 5.579 1.00 0.00 C ATOM 149 C LEU A 28 -6.447 -3.666 5.930 1.00 0.00 C ATOM 150 O LEU A 28 -6.754 -2.543 6.337 1.00 0.00 O ATOM 151 CB LEU A 28 -4.141 -4.025 6.840 1.00 0.00 C ATOM 152 CG LEU A 28 -3.571 -5.392 7.224 1.00 0.00 C ATOM 153 CD1 LEU A 28 -4.682 -6.407 7.466 1.00 0.00 C ATOM 154 CD2 LEU A 28 -2.605 -5.881 6.151 1.00 0.00 C ATOM 0 H LEU A 28 -4.205 -2.167 5.021 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.992 -5.006 5.131 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.313 -3.330 6.701 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.736 -3.650 7.673 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.022 -5.282 8.159 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.244 -7.368 7.737 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.323 -6.059 8.276 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.274 -6.521 6.558 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.207 -6.855 6.436 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.131 -5.969 5.200 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.786 -5.170 6.048 1.00 0.00 H new ATOM 166 N TYR A 29 -7.324 -4.637 5.767 1.00 0.00 N ATOM 167 CA TYR A 29 -8.733 -4.460 6.070 1.00 0.00 C ATOM 168 C TYR A 29 -9.095 -5.339 7.252 1.00 0.00 C ATOM 169 O TYR A 29 -8.460 -6.372 7.471 1.00 0.00 O ATOM 170 CB TYR A 29 -9.583 -4.819 4.846 1.00 0.00 C ATOM 171 CG TYR A 29 -11.067 -4.565 5.016 1.00 0.00 C ATOM 172 CD1 TYR A 29 -11.547 -3.281 5.238 1.00 0.00 C ATOM 173 CD2 TYR A 29 -11.985 -5.606 4.943 1.00 0.00 C ATOM 174 CE1 TYR A 29 -12.900 -3.041 5.382 1.00 0.00 C ATOM 175 CE2 TYR A 29 -13.340 -5.373 5.087 1.00 0.00 C ATOM 176 CZ TYR A 29 -13.792 -4.090 5.308 1.00 0.00 C ATOM 177 OH TYR A 29 -15.142 -3.855 5.447 1.00 0.00 O ATOM 0 H TYR A 29 -7.083 -5.566 5.423 1.00 0.00 H new ATOM 0 HA TYR A 29 -8.930 -3.418 6.324 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -9.225 -4.247 3.990 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -9.432 -5.873 4.611 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -10.852 -2.457 5.299 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -11.634 -6.613 4.771 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -13.257 -2.036 5.552 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -14.041 -6.192 5.027 1.00 0.00 H new ATOM 0 HH TYR A 29 -15.631 -4.701 5.368 1.00 0.00 H new ATOM 187 N ASN A 30 -10.091 -4.909 8.019 1.00 0.00 N ATOM 188 CA ASN A 30 -10.541 -5.643 9.196 1.00 0.00 C ATOM 189 C ASN A 30 -10.862 -7.083 8.831 1.00 0.00 C ATOM 190 O ASN A 30 -11.917 -7.375 8.258 1.00 0.00 O ATOM 191 CB ASN A 30 -11.777 -4.973 9.803 1.00 0.00 C ATOM 192 CG ASN A 30 -11.555 -3.504 10.100 1.00 0.00 C ATOM 193 OD1 ASN A 30 -11.810 -2.646 9.256 1.00 0.00 O ATOM 194 ND2 ASN A 30 -11.067 -3.204 11.294 1.00 0.00 N ATOM 0 H ASN A 30 -10.607 -4.047 7.844 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.738 -5.636 9.933 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -12.617 -5.078 9.117 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -12.051 -5.489 10.723 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.889 -2.231 11.542 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.869 -3.946 11.965 1.00 0.00 H new ATOM 201 N GLY A 31 -9.934 -7.975 9.140 1.00 0.00 N ATOM 202 CA GLY A 31 -10.111 -9.370 8.824 1.00 0.00 C ATOM 203 C GLY A 31 -8.875 -9.976 8.192 1.00 0.00 C ATOM 204 O GLY A 31 -8.372 -10.994 8.664 1.00 0.00 O ATOM 0 H GLY A 31 -9.056 -7.752 9.608 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -10.358 -9.918 9.733 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.956 -9.482 8.145 1.00 0.00 H new ATOM 208 N ARG A 32 -8.366 -9.338 7.138 1.00 0.00 N ATOM 209 CA ARG A 32 -7.236 -9.887 6.394 1.00 0.00 C ATOM 210 C ARG A 32 -6.732 -8.884 5.350 1.00 0.00 C ATOM 211 O ARG A 32 -7.350 -7.837 5.134 1.00 0.00 O ATOM 212 CB ARG A 32 -7.660 -11.191 5.700 1.00 0.00 C ATOM 213 CG ARG A 32 -6.507 -12.065 5.234 1.00 0.00 C ATOM 214 CD ARG A 32 -5.714 -12.610 6.409 1.00 0.00 C ATOM 215 NE ARG A 32 -4.583 -13.424 5.970 1.00 0.00 N ATOM 216 CZ ARG A 32 -3.808 -14.125 6.792 1.00 0.00 C ATOM 217 NH1 ARG A 32 -4.066 -14.151 8.093 1.00 0.00 N ATOM 218 NH2 ARG A 32 -2.783 -14.813 6.304 1.00 0.00 N ATOM 0 H ARG A 32 -8.716 -8.448 6.783 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.426 -10.091 7.094 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.281 -11.767 6.386 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.282 -10.943 4.840 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.893 -12.892 4.639 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.849 -11.486 4.586 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.351 -11.782 7.018 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.368 -13.209 7.043 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.375 -13.456 4.972 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.861 -13.632 8.466 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.469 -14.690 8.721 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.593 -14.802 5.302 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.186 -15.352 6.931 1.00 0.00 H new ATOM 232 N HIS A 33 -5.599 -9.211 4.731 1.00 0.00 N ATOM 233 CA HIS A 33 -5.054 -8.458 3.603 1.00 0.00 C ATOM 234 C HIS A 33 -6.137 -8.145 2.569 1.00 0.00 C ATOM 235 O HIS A 33 -6.766 -9.051 2.020 1.00 0.00 O ATOM 236 CB HIS A 33 -3.923 -9.276 2.961 1.00 0.00 C ATOM 237 CG HIS A 33 -3.411 -8.730 1.665 1.00 0.00 C ATOM 238 ND1 HIS A 33 -3.567 -9.387 0.464 1.00 0.00 N ATOM 239 CD2 HIS A 33 -2.730 -7.596 1.386 1.00 0.00 C ATOM 240 CE1 HIS A 33 -3.007 -8.681 -0.498 1.00 0.00 C ATOM 241 NE2 HIS A 33 -2.489 -7.586 0.034 1.00 0.00 N ATOM 0 H HIS A 33 -5.029 -10.013 5.001 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.665 -7.507 3.966 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.094 -9.338 3.666 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.278 -10.293 2.796 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -4.042 -10.281 0.339 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.431 -6.838 2.095 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -2.976 -8.951 -1.543 1.00 0.00 H new ATOM 250 N TRP A 34 -6.339 -6.860 2.305 1.00 0.00 N ATOM 251 CA TRP A 34 -7.380 -6.429 1.381 1.00 0.00 C ATOM 252 C TRP A 34 -6.839 -6.347 -0.043 1.00 0.00 C ATOM 253 O TRP A 34 -7.363 -6.982 -0.955 1.00 0.00 O ATOM 254 CB TRP A 34 -7.935 -5.068 1.814 1.00 0.00 C ATOM 255 CG TRP A 34 -9.178 -4.660 1.082 1.00 0.00 C ATOM 256 CD1 TRP A 34 -10.451 -5.077 1.344 1.00 0.00 C ATOM 257 CD2 TRP A 34 -9.271 -3.757 -0.025 1.00 0.00 C ATOM 258 NE1 TRP A 34 -11.328 -4.488 0.470 1.00 0.00 N ATOM 259 CE2 TRP A 34 -10.629 -3.676 -0.384 1.00 0.00 C ATOM 260 CE3 TRP A 34 -8.339 -3.012 -0.751 1.00 0.00 C ATOM 261 CZ2 TRP A 34 -11.076 -2.877 -1.432 1.00 0.00 C ATOM 262 CZ3 TRP A 34 -8.784 -2.221 -1.791 1.00 0.00 C ATOM 263 CH2 TRP A 34 -10.142 -2.161 -2.125 1.00 0.00 C ATOM 0 H TRP A 34 -5.797 -6.100 2.717 1.00 0.00 H new ATOM 0 HA TRP A 34 -8.184 -7.164 1.400 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -8.147 -5.096 2.883 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -7.169 -4.308 1.661 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -10.727 -5.770 2.125 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -12.338 -4.631 0.458 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -7.289 -3.054 -0.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -12.124 -2.825 -1.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -8.072 -1.638 -2.357 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -10.458 -1.536 -2.947 1.00 0.00 H new ATOM 274 N GLY A 35 -5.779 -5.569 -0.225 1.00 0.00 N ATOM 275 CA GLY A 35 -5.187 -5.412 -1.538 1.00 0.00 C ATOM 276 C GLY A 35 -3.749 -4.956 -1.448 1.00 0.00 C ATOM 277 O GLY A 35 -3.264 -4.644 -0.357 1.00 0.00 O ATOM 0 H GLY A 35 -5.318 -5.042 0.517 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.236 -6.359 -2.076 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.764 -4.688 -2.114 1.00 0.00 H new ATOM 281 N THR A 36 -3.045 -4.957 -2.569 1.00 0.00 N ATOM 282 CA THR A 36 -1.676 -4.483 -2.592 1.00 0.00 C ATOM 283 C THR A 36 -1.297 -3.991 -3.987 1.00 0.00 C ATOM 284 O THR A 36 -1.762 -4.527 -4.992 1.00 0.00 O ATOM 285 CB THR A 36 -0.693 -5.579 -2.121 1.00 0.00 C ATOM 286 OG1 THR A 36 0.581 -5.003 -1.828 1.00 0.00 O ATOM 287 CG2 THR A 36 -0.524 -6.671 -3.165 1.00 0.00 C ATOM 0 H THR A 36 -3.399 -5.280 -3.469 1.00 0.00 H new ATOM 0 HA THR A 36 -1.605 -3.646 -1.897 1.00 0.00 H new ATOM 0 HB THR A 36 -1.113 -6.030 -1.222 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.470 -4.052 -1.618 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.174 -7.422 -2.796 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.489 -7.138 -3.362 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.136 -6.237 -4.086 1.00 0.00 H new ATOM 295 N ILE A 37 -0.491 -2.940 -4.031 1.00 0.00 N ATOM 296 CA ILE A 37 0.058 -2.432 -5.278 1.00 0.00 C ATOM 297 C ILE A 37 1.575 -2.329 -5.142 1.00 0.00 C ATOM 298 O ILE A 37 2.071 -1.778 -4.153 1.00 0.00 O ATOM 299 CB ILE A 37 -0.496 -1.029 -5.659 1.00 0.00 C ATOM 300 CG1 ILE A 37 -2.027 -1.007 -5.767 1.00 0.00 C ATOM 301 CG2 ILE A 37 0.109 -0.562 -6.974 1.00 0.00 C ATOM 302 CD1 ILE A 37 -2.746 -0.937 -4.436 1.00 0.00 C ATOM 0 H ILE A 37 -0.200 -2.417 -3.205 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.234 -3.127 -6.065 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.212 -0.352 -4.854 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.324 -0.151 -6.372 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.355 -1.901 -6.297 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.288 0.421 -7.228 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.193 -0.501 -6.875 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.144 -1.270 -7.763 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.823 -0.925 -4.604 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.482 -1.806 -3.834 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.451 -0.029 -3.911 1.00 0.00 H new ATOM 314 N ARG A 38 2.319 -2.865 -6.104 1.00 0.00 N ATOM 315 CA ARG A 38 3.771 -2.754 -6.059 1.00 0.00 C ATOM 316 C ARG A 38 4.223 -1.416 -6.603 1.00 0.00 C ATOM 317 O ARG A 38 3.987 -1.084 -7.764 1.00 0.00 O ATOM 318 CB ARG A 38 4.466 -3.894 -6.801 1.00 0.00 C ATOM 319 CG ARG A 38 4.602 -5.136 -5.950 1.00 0.00 C ATOM 320 CD ARG A 38 5.785 -6.000 -6.370 1.00 0.00 C ATOM 321 NE ARG A 38 5.703 -6.422 -7.763 1.00 0.00 N ATOM 322 CZ ARG A 38 6.127 -7.600 -8.221 1.00 0.00 C ATOM 323 NH1 ARG A 38 6.571 -8.534 -7.388 1.00 0.00 N ATOM 324 NH2 ARG A 38 6.078 -7.851 -9.521 1.00 0.00 N ATOM 0 H ARG A 38 1.949 -3.371 -6.909 1.00 0.00 H new ATOM 0 HA ARG A 38 4.062 -2.828 -5.011 1.00 0.00 H new ATOM 0 HB2 ARG A 38 3.902 -4.134 -7.702 1.00 0.00 H new ATOM 0 HB3 ARG A 38 5.455 -3.566 -7.121 1.00 0.00 H new ATOM 0 HG2 ARG A 38 4.719 -4.847 -4.906 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.685 -5.722 -6.018 1.00 0.00 H new ATOM 0 HD2 ARG A 38 6.710 -5.443 -6.216 1.00 0.00 H new ATOM 0 HD3 ARG A 38 5.833 -6.881 -5.729 1.00 0.00 H new ATOM 0 HE ARG A 38 5.293 -5.771 -8.433 1.00 0.00 H new ATOM 0 HH11 ARG A 38 6.591 -8.354 -6.384 1.00 0.00 H new ATOM 0 HH12 ARG A 38 6.892 -9.431 -7.752 1.00 0.00 H new ATOM 0 HH21 ARG A 38 5.718 -7.145 -10.163 1.00 0.00 H new ATOM 0 HH22 ARG A 38 6.401 -8.750 -9.879 1.00 0.00 H new ATOM 338 N LYS A 39 4.858 -0.656 -5.733 1.00 0.00 N ATOM 339 CA LYS A 39 5.356 0.672 -6.067 1.00 0.00 C ATOM 340 C LYS A 39 6.689 0.906 -5.379 1.00 0.00 C ATOM 341 O LYS A 39 6.964 0.324 -4.330 1.00 0.00 O ATOM 342 CB LYS A 39 4.356 1.749 -5.638 1.00 0.00 C ATOM 343 CG LYS A 39 3.085 1.772 -6.471 1.00 0.00 C ATOM 344 CD LYS A 39 3.358 2.207 -7.898 1.00 0.00 C ATOM 345 CE LYS A 39 2.102 2.131 -8.749 1.00 0.00 C ATOM 346 NZ LYS A 39 2.344 2.605 -10.136 1.00 0.00 N ATOM 0 H LYS A 39 5.046 -0.939 -4.771 1.00 0.00 H new ATOM 0 HA LYS A 39 5.487 0.732 -7.147 1.00 0.00 H new ATOM 0 HB2 LYS A 39 4.091 1.590 -4.593 1.00 0.00 H new ATOM 0 HB3 LYS A 39 4.838 2.725 -5.700 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.633 0.780 -6.473 1.00 0.00 H new ATOM 0 HG3 LYS A 39 2.363 2.450 -6.015 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.741 3.227 -7.902 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.132 1.574 -8.331 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.742 1.102 -8.774 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.316 2.732 -8.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.463 2.537 -10.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.663 3.595 -10.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.076 2.015 -10.582 1.00 0.00 H new ATOM 360 N LYS A 40 7.513 1.751 -5.975 1.00 0.00 N ATOM 361 CA LYS A 40 8.835 2.048 -5.441 1.00 0.00 C ATOM 362 C LYS A 40 8.735 2.843 -4.144 1.00 0.00 C ATOM 363 O LYS A 40 7.728 3.506 -3.880 1.00 0.00 O ATOM 364 CB LYS A 40 9.648 2.840 -6.460 1.00 0.00 C ATOM 365 CG LYS A 40 9.715 2.199 -7.835 1.00 0.00 C ATOM 366 CD LYS A 40 10.619 2.997 -8.757 1.00 0.00 C ATOM 367 CE LYS A 40 12.026 3.078 -8.195 1.00 0.00 C ATOM 368 NZ LYS A 40 12.910 3.944 -9.018 1.00 0.00 N ATOM 0 H LYS A 40 7.289 2.248 -6.837 1.00 0.00 H new ATOM 0 HA LYS A 40 9.333 1.101 -5.233 1.00 0.00 H new ATOM 0 HB2 LYS A 40 9.217 3.837 -6.556 1.00 0.00 H new ATOM 0 HB3 LYS A 40 10.662 2.966 -6.080 1.00 0.00 H new ATOM 0 HG2 LYS A 40 10.087 1.178 -7.748 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.714 2.138 -8.262 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.643 2.532 -9.742 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.217 4.001 -8.888 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.987 3.465 -7.177 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.451 2.076 -8.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.861 3.970 -8.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.969 3.562 -9.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.520 4.907 -9.051 1.00 0.00 H new ATOM 382 N ALA A 41 9.780 2.764 -3.333 1.00 0.00 N ATOM 383 CA ALA A 41 9.853 3.536 -2.105 1.00 0.00 C ATOM 384 C ALA A 41 9.932 5.024 -2.417 1.00 0.00 C ATOM 385 O ALA A 41 10.602 5.435 -3.364 1.00 0.00 O ATOM 386 CB ALA A 41 11.045 3.099 -1.276 1.00 0.00 C ATOM 0 H ALA A 41 10.591 2.170 -3.506 1.00 0.00 H new ATOM 0 HA ALA A 41 8.947 3.355 -1.526 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.086 3.687 -0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.946 2.043 -1.026 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.961 3.253 -1.847 1.00 0.00 H new ATOM 392 N GLY A 42 9.235 5.823 -1.623 1.00 0.00 N ATOM 393 CA GLY A 42 9.186 7.253 -1.860 1.00 0.00 C ATOM 394 C GLY A 42 8.037 7.645 -2.771 1.00 0.00 C ATOM 395 O GLY A 42 7.551 8.777 -2.723 1.00 0.00 O ATOM 0 H GLY A 42 8.700 5.506 -0.815 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.086 7.774 -0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.127 7.578 -2.304 1.00 0.00 H new ATOM 399 N TRP A 43 7.601 6.704 -3.598 1.00 0.00 N ATOM 400 CA TRP A 43 6.496 6.936 -4.515 1.00 0.00 C ATOM 401 C TRP A 43 5.164 6.737 -3.810 1.00 0.00 C ATOM 402 O TRP A 43 4.952 5.728 -3.127 1.00 0.00 O ATOM 403 CB TRP A 43 6.604 6.006 -5.727 1.00 0.00 C ATOM 404 CG TRP A 43 7.725 6.367 -6.654 1.00 0.00 C ATOM 405 CD1 TRP A 43 9.064 6.197 -6.442 1.00 0.00 C ATOM 406 CD2 TRP A 43 7.594 6.961 -7.948 1.00 0.00 C ATOM 407 NE1 TRP A 43 9.774 6.656 -7.525 1.00 0.00 N ATOM 408 CE2 TRP A 43 8.894 7.126 -8.465 1.00 0.00 C ATOM 409 CE3 TRP A 43 6.504 7.371 -8.720 1.00 0.00 C ATOM 410 CZ2 TRP A 43 9.128 7.682 -9.721 1.00 0.00 C ATOM 411 CZ3 TRP A 43 6.737 7.919 -9.966 1.00 0.00 C ATOM 412 CH2 TRP A 43 8.040 8.071 -10.455 1.00 0.00 C ATOM 0 H TRP A 43 8.000 5.767 -3.651 1.00 0.00 H new ATOM 0 HA TRP A 43 6.549 7.968 -4.863 1.00 0.00 H new ATOM 0 HB2 TRP A 43 6.745 4.983 -5.379 1.00 0.00 H new ATOM 0 HB3 TRP A 43 5.664 6.029 -6.279 1.00 0.00 H new ATOM 0 HD1 TRP A 43 9.500 5.765 -5.553 1.00 0.00 H new ATOM 0 HE1 TRP A 43 10.790 6.648 -7.615 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.496 7.261 -8.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 10.132 7.802 -10.102 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.901 8.235 -10.573 1.00 0.00 H new ATOM 0 HH2 TRP A 43 8.190 8.505 -11.433 1.00 0.00 H new ATOM 423 N ALA A 44 4.282 7.713 -3.961 1.00 0.00 N ATOM 424 CA ALA A 44 2.976 7.669 -3.330 1.00 0.00 C ATOM 425 C ALA A 44 2.030 6.766 -4.112 1.00 0.00 C ATOM 426 O ALA A 44 1.810 6.968 -5.308 1.00 0.00 O ATOM 427 CB ALA A 44 2.408 9.077 -3.195 1.00 0.00 C ATOM 0 H ALA A 44 4.451 8.550 -4.519 1.00 0.00 H new ATOM 0 HA ALA A 44 3.085 7.249 -2.330 1.00 0.00 H new ATOM 0 HB1 ALA A 44 1.428 9.030 -2.720 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.078 9.683 -2.585 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.311 9.527 -4.183 1.00 0.00 H new ATOM 433 N VAL A 45 1.482 5.770 -3.437 1.00 0.00 N ATOM 434 CA VAL A 45 0.610 4.798 -4.079 1.00 0.00 C ATOM 435 C VAL A 45 -0.839 5.053 -3.678 1.00 0.00 C ATOM 436 O VAL A 45 -1.109 5.626 -2.617 1.00 0.00 O ATOM 437 CB VAL A 45 1.011 3.349 -3.713 1.00 0.00 C ATOM 438 CG1 VAL A 45 0.685 3.041 -2.265 1.00 0.00 C ATOM 439 CG2 VAL A 45 0.339 2.341 -4.633 1.00 0.00 C ATOM 0 H VAL A 45 1.626 5.612 -2.440 1.00 0.00 H new ATOM 0 HA VAL A 45 0.715 4.914 -5.158 1.00 0.00 H new ATOM 0 HB VAL A 45 2.090 3.266 -3.847 1.00 0.00 H new ATOM 0 HG11 VAL A 45 0.978 2.016 -2.036 1.00 0.00 H new ATOM 0 HG12 VAL A 45 1.229 3.727 -1.616 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.386 3.158 -2.100 1.00 0.00 H new ATOM 0 HG21 VAL A 45 0.641 1.333 -4.350 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.744 2.434 -4.545 1.00 0.00 H new ATOM 0 HG23 VAL A 45 0.637 2.533 -5.664 1.00 0.00 H new ATOM 449 N ARG A 46 -1.761 4.642 -4.532 1.00 0.00 N ATOM 450 CA ARG A 46 -3.173 4.854 -4.281 1.00 0.00 C ATOM 451 C ARG A 46 -3.802 3.632 -3.615 1.00 0.00 C ATOM 452 O ARG A 46 -3.458 2.491 -3.926 1.00 0.00 O ATOM 453 CB ARG A 46 -3.910 5.180 -5.593 1.00 0.00 C ATOM 454 CG ARG A 46 -4.440 3.965 -6.355 1.00 0.00 C ATOM 455 CD ARG A 46 -3.333 3.099 -6.941 1.00 0.00 C ATOM 456 NE ARG A 46 -3.858 1.849 -7.484 1.00 0.00 N ATOM 457 CZ ARG A 46 -3.649 1.429 -8.731 1.00 0.00 C ATOM 458 NH1 ARG A 46 -3.014 2.205 -9.604 1.00 0.00 N ATOM 459 NH2 ARG A 46 -4.114 0.250 -9.117 1.00 0.00 N ATOM 0 H ARG A 46 -1.555 4.159 -5.406 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.269 5.701 -3.602 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.746 5.842 -5.368 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.233 5.732 -6.245 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.050 3.360 -5.684 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.092 4.304 -7.160 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.817 3.650 -7.728 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.595 2.880 -6.169 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.420 1.260 -6.870 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.684 3.127 -9.320 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.857 1.878 -10.557 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.631 -0.334 -8.460 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.955 -0.073 -10.071 1.00 0.00 H new ATOM 473 N PHE A 47 -4.694 3.883 -2.675 1.00 0.00 N ATOM 474 CA PHE A 47 -5.556 2.847 -2.138 1.00 0.00 C ATOM 475 C PHE A 47 -6.978 3.365 -2.143 1.00 0.00 C ATOM 476 O PHE A 47 -7.251 4.420 -1.577 1.00 0.00 O ATOM 477 CB PHE A 47 -5.157 2.453 -0.713 1.00 0.00 C ATOM 478 CG PHE A 47 -3.800 1.828 -0.599 1.00 0.00 C ATOM 479 CD1 PHE A 47 -3.563 0.558 -1.100 1.00 0.00 C ATOM 480 CD2 PHE A 47 -2.766 2.504 0.024 1.00 0.00 C ATOM 481 CE1 PHE A 47 -2.320 -0.026 -0.982 1.00 0.00 C ATOM 482 CE2 PHE A 47 -1.519 1.924 0.143 1.00 0.00 C ATOM 483 CZ PHE A 47 -1.296 0.658 -0.361 1.00 0.00 C ATOM 0 H PHE A 47 -4.841 4.805 -2.264 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.461 1.956 -2.759 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -5.189 3.341 -0.082 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -5.898 1.757 -0.321 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -4.361 0.019 -1.589 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.936 3.494 0.421 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -2.148 -1.017 -1.375 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.718 2.460 0.630 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.320 0.204 -0.269 1.00 0.00 H new ATOM 493 N TYR A 48 -7.878 2.650 -2.789 1.00 0.00 N ATOM 494 CA TYR A 48 -9.255 3.102 -2.888 1.00 0.00 C ATOM 495 C TYR A 48 -10.226 1.938 -2.783 1.00 0.00 C ATOM 496 O TYR A 48 -9.909 0.814 -3.167 1.00 0.00 O ATOM 497 CB TYR A 48 -9.482 3.879 -4.194 1.00 0.00 C ATOM 498 CG TYR A 48 -9.079 3.140 -5.455 1.00 0.00 C ATOM 499 CD1 TYR A 48 -9.885 2.146 -5.993 1.00 0.00 C ATOM 500 CD2 TYR A 48 -7.896 3.449 -6.113 1.00 0.00 C ATOM 501 CE1 TYR A 48 -9.525 1.481 -7.146 1.00 0.00 C ATOM 502 CE2 TYR A 48 -7.531 2.789 -7.271 1.00 0.00 C ATOM 503 CZ TYR A 48 -8.348 1.806 -7.780 1.00 0.00 C ATOM 504 OH TYR A 48 -7.992 1.148 -8.936 1.00 0.00 O ATOM 0 H TYR A 48 -7.685 1.761 -3.250 1.00 0.00 H new ATOM 0 HA TYR A 48 -9.444 3.774 -2.051 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -10.538 4.140 -4.265 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -8.925 4.814 -4.145 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -10.811 1.889 -5.500 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.251 4.217 -5.713 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -10.164 0.709 -7.549 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.610 3.043 -7.774 1.00 0.00 H new ATOM 0 HH TYR A 48 -7.134 1.495 -9.259 1.00 0.00 H new ATOM 514 N GLU A 49 -11.402 2.229 -2.251 1.00 0.00 N ATOM 515 CA GLU A 49 -12.448 1.237 -2.087 1.00 0.00 C ATOM 516 C GLU A 49 -13.286 1.162 -3.351 1.00 0.00 C ATOM 517 O GLU A 49 -13.722 2.184 -3.880 1.00 0.00 O ATOM 518 CB GLU A 49 -13.342 1.600 -0.893 1.00 0.00 C ATOM 519 CG GLU A 49 -13.965 2.981 -1.015 1.00 0.00 C ATOM 520 CD GLU A 49 -14.884 3.336 0.135 1.00 0.00 C ATOM 521 OE1 GLU A 49 -16.084 2.991 0.068 1.00 0.00 O ATOM 522 OE2 GLU A 49 -14.420 3.971 1.104 1.00 0.00 O ATOM 0 H GLU A 49 -11.657 3.160 -1.921 1.00 0.00 H new ATOM 0 HA GLU A 49 -11.988 0.267 -1.900 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -14.134 0.857 -0.800 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -12.752 1.553 0.023 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -13.170 3.725 -1.077 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -14.526 3.036 -1.948 1.00 0.00 H new ATOM 529 N GLU A 50 -13.487 -0.041 -3.846 1.00 0.00 N ATOM 530 CA GLU A 50 -14.362 -0.251 -4.981 1.00 0.00 C ATOM 531 C GLU A 50 -15.569 -1.058 -4.556 1.00 0.00 C ATOM 532 O GLU A 50 -15.491 -2.274 -4.375 1.00 0.00 O ATOM 533 CB GLU A 50 -13.643 -0.949 -6.134 1.00 0.00 C ATOM 534 CG GLU A 50 -12.549 -0.107 -6.766 1.00 0.00 C ATOM 535 CD GLU A 50 -12.157 -0.598 -8.144 1.00 0.00 C ATOM 536 OE1 GLU A 50 -11.426 -1.604 -8.237 1.00 0.00 O ATOM 537 OE2 GLU A 50 -12.579 0.022 -9.145 1.00 0.00 O ATOM 0 H GLU A 50 -13.056 -0.890 -3.480 1.00 0.00 H new ATOM 0 HA GLU A 50 -14.682 0.727 -5.339 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -13.209 -1.880 -5.770 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -14.373 -1.215 -6.899 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -12.886 0.927 -6.835 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.672 -0.113 -6.119 1.00 0.00 H new ATOM 544 N LYS A 51 -16.675 -0.365 -4.371 1.00 0.00 N ATOM 545 CA LYS A 51 -17.928 -0.999 -4.016 1.00 0.00 C ATOM 546 C LYS A 51 -18.597 -1.517 -5.286 1.00 0.00 C ATOM 547 O LYS A 51 -18.628 -0.816 -6.296 1.00 0.00 O ATOM 548 CB LYS A 51 -18.832 0.015 -3.311 1.00 0.00 C ATOM 549 CG LYS A 51 -18.225 0.634 -2.060 1.00 0.00 C ATOM 550 CD LYS A 51 -18.258 -0.323 -0.880 1.00 0.00 C ATOM 551 CE LYS A 51 -17.691 0.335 0.368 1.00 0.00 C ATOM 552 NZ LYS A 51 -17.838 -0.518 1.578 1.00 0.00 N ATOM 0 H LYS A 51 -16.730 0.649 -4.462 1.00 0.00 H new ATOM 0 HA LYS A 51 -17.748 -1.834 -3.339 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -19.080 0.812 -4.012 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -19.767 -0.476 -3.042 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -17.194 0.925 -2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -18.769 1.544 -1.805 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -19.284 -0.642 -0.694 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -17.684 -1.219 -1.117 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -16.636 0.557 0.210 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -18.196 1.287 0.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -17.437 -0.025 2.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -18.846 -0.710 1.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -17.334 -1.416 1.433 1.00 0.00 H new ATOM 566 N PRO A 52 -19.111 -2.755 -5.263 1.00 0.00 N ATOM 567 CA PRO A 52 -19.735 -3.372 -6.438 1.00 0.00 C ATOM 568 C PRO A 52 -20.850 -2.511 -7.022 1.00 0.00 C ATOM 569 O PRO A 52 -21.848 -2.229 -6.352 1.00 0.00 O ATOM 570 CB PRO A 52 -20.299 -4.690 -5.896 1.00 0.00 C ATOM 571 CG PRO A 52 -19.480 -4.988 -4.689 1.00 0.00 C ATOM 572 CD PRO A 52 -19.119 -3.655 -4.096 1.00 0.00 C ATOM 0 HA PRO A 52 -19.024 -3.504 -7.253 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -21.355 -4.594 -5.643 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -20.219 -5.488 -6.635 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -20.040 -5.593 -3.977 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -18.586 -5.553 -4.953 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -19.846 -3.337 -3.348 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -18.147 -3.684 -3.604 1.00 0.00 H new ATOM 580 N GLY A 53 -20.656 -2.069 -8.261 1.00 0.00 N ATOM 581 CA GLY A 53 -21.659 -1.266 -8.940 1.00 0.00 C ATOM 582 C GLY A 53 -21.544 0.208 -8.607 1.00 0.00 C ATOM 583 O GLY A 53 -22.236 1.047 -9.185 1.00 0.00 O ATOM 0 H GLY A 53 -19.817 -2.254 -8.810 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -21.560 -1.401 -10.017 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -22.652 -1.621 -8.664 1.00 0.00 H new ATOM 587 N GLN A 54 -20.658 0.520 -7.678 1.00 0.00 N ATOM 588 CA GLN A 54 -20.489 1.877 -7.184 1.00 0.00 C ATOM 589 C GLN A 54 -19.098 2.412 -7.532 1.00 0.00 C ATOM 590 O GLN A 54 -18.200 1.640 -7.874 1.00 0.00 O ATOM 591 CB GLN A 54 -20.709 1.868 -5.673 1.00 0.00 C ATOM 592 CG GLN A 54 -22.098 1.390 -5.291 1.00 0.00 C ATOM 593 CD GLN A 54 -22.165 0.844 -3.882 1.00 0.00 C ATOM 594 OE1 GLN A 54 -22.379 1.586 -2.924 1.00 0.00 O ATOM 595 NE2 GLN A 54 -22.009 -0.464 -3.753 1.00 0.00 N ATOM 0 H GLN A 54 -20.034 -0.160 -7.244 1.00 0.00 H new ATOM 0 HA GLN A 54 -21.216 2.538 -7.657 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -19.965 1.224 -5.205 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -20.553 2.873 -5.280 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -22.801 2.217 -5.389 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -22.416 0.617 -5.991 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -21.833 -1.040 -4.576 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -22.065 -0.896 -2.831 1.00 0.00 H new ATOM 604 N PRO A 55 -18.913 3.742 -7.481 1.00 0.00 N ATOM 605 CA PRO A 55 -17.626 4.381 -7.790 1.00 0.00 C ATOM 606 C PRO A 55 -16.565 4.127 -6.717 1.00 0.00 C ATOM 607 O PRO A 55 -16.884 3.803 -5.570 1.00 0.00 O ATOM 608 CB PRO A 55 -17.976 5.867 -7.846 1.00 0.00 C ATOM 609 CG PRO A 55 -19.169 6.008 -6.969 1.00 0.00 C ATOM 610 CD PRO A 55 -19.947 4.733 -7.133 1.00 0.00 C ATOM 0 HA PRO A 55 -17.193 3.990 -8.711 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -17.149 6.482 -7.491 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -18.195 6.184 -8.866 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -18.876 6.157 -5.930 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -19.768 6.872 -7.258 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -20.471 4.462 -6.216 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -20.700 4.820 -7.917 1.00 0.00 H new ATOM 618 N LYS A 56 -15.305 4.286 -7.101 1.00 0.00 N ATOM 619 CA LYS A 56 -14.189 4.042 -6.202 1.00 0.00 C ATOM 620 C LYS A 56 -13.813 5.316 -5.454 1.00 0.00 C ATOM 621 O LYS A 56 -13.931 6.421 -5.988 1.00 0.00 O ATOM 622 CB LYS A 56 -12.977 3.490 -6.971 1.00 0.00 C ATOM 623 CG LYS A 56 -12.357 4.458 -7.979 1.00 0.00 C ATOM 624 CD LYS A 56 -13.228 4.648 -9.212 1.00 0.00 C ATOM 625 CE LYS A 56 -12.578 5.586 -10.213 1.00 0.00 C ATOM 626 NZ LYS A 56 -13.514 5.978 -11.297 1.00 0.00 N ATOM 0 H LYS A 56 -15.031 4.585 -8.037 1.00 0.00 H new ATOM 0 HA LYS A 56 -14.499 3.293 -5.473 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.212 3.198 -6.252 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -13.281 2.586 -7.498 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -12.195 5.423 -7.499 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -11.379 4.085 -8.282 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -13.410 3.682 -9.682 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -14.198 5.046 -8.915 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -12.226 6.479 -9.697 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -11.703 5.103 -10.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -13.030 6.618 -11.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -13.830 5.128 -11.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -14.338 6.462 -10.886 1.00 0.00 H new ATOM 640 N ARG A 57 -13.371 5.151 -4.217 1.00 0.00 N ATOM 641 CA ARG A 57 -13.031 6.281 -3.358 1.00 0.00 C ATOM 642 C ARG A 57 -11.736 6.002 -2.594 1.00 0.00 C ATOM 643 O ARG A 57 -11.575 4.930 -2.015 1.00 0.00 O ATOM 644 CB ARG A 57 -14.200 6.549 -2.396 1.00 0.00 C ATOM 645 CG ARG A 57 -13.928 7.608 -1.341 1.00 0.00 C ATOM 646 CD ARG A 57 -13.496 6.979 -0.027 1.00 0.00 C ATOM 647 NE ARG A 57 -13.127 7.981 0.965 1.00 0.00 N ATOM 648 CZ ARG A 57 -13.196 7.785 2.280 1.00 0.00 C ATOM 649 NH1 ARG A 57 -13.629 6.622 2.762 1.00 0.00 N ATOM 650 NH2 ARG A 57 -12.826 8.752 3.116 1.00 0.00 N ATOM 0 H ARG A 57 -13.238 4.239 -3.780 1.00 0.00 H new ATOM 0 HA ARG A 57 -12.865 7.169 -3.967 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -15.070 6.852 -2.979 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -14.461 5.617 -1.896 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -13.151 8.286 -1.695 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -14.825 8.206 -1.183 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -14.307 6.364 0.364 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -12.649 6.316 -0.204 1.00 0.00 H new ATOM 0 HE ARG A 57 -12.796 8.886 0.632 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -13.909 5.878 2.123 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -13.681 6.475 3.770 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -12.490 9.642 2.749 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -12.879 8.603 4.124 1.00 0.00 H new ATOM 664 N LEU A 58 -10.818 6.968 -2.613 1.00 0.00 N ATOM 665 CA LEU A 58 -9.522 6.835 -1.946 1.00 0.00 C ATOM 666 C LEU A 58 -9.672 6.565 -0.451 1.00 0.00 C ATOM 667 O LEU A 58 -10.237 7.372 0.285 1.00 0.00 O ATOM 668 CB LEU A 58 -8.683 8.101 -2.159 1.00 0.00 C ATOM 669 CG LEU A 58 -7.792 8.095 -3.402 1.00 0.00 C ATOM 670 CD1 LEU A 58 -7.379 9.513 -3.761 1.00 0.00 C ATOM 671 CD2 LEU A 58 -6.558 7.244 -3.156 1.00 0.00 C ATOM 0 H LEU A 58 -10.950 7.861 -3.088 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.016 5.978 -2.392 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -9.356 8.957 -2.219 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -8.053 8.251 -1.282 1.00 0.00 H new ATOM 0 HG LEU A 58 -8.356 7.671 -4.233 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -6.745 9.494 -4.648 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.268 10.111 -3.963 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -6.827 9.953 -2.930 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -5.931 7.247 -4.047 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -5.996 7.652 -2.316 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.860 6.222 -2.928 1.00 0.00 H new ATOM 683 N VAL A 59 -9.150 5.425 -0.019 1.00 0.00 N ATOM 684 CA VAL A 59 -9.183 5.046 1.382 1.00 0.00 C ATOM 685 C VAL A 59 -7.844 5.336 2.041 1.00 0.00 C ATOM 686 O VAL A 59 -7.737 5.327 3.267 1.00 0.00 O ATOM 687 CB VAL A 59 -9.523 3.554 1.575 1.00 0.00 C ATOM 688 CG1 VAL A 59 -10.841 3.218 0.913 1.00 0.00 C ATOM 689 CG2 VAL A 59 -8.414 2.665 1.033 1.00 0.00 C ATOM 0 H VAL A 59 -8.696 4.743 -0.627 1.00 0.00 H new ATOM 0 HA VAL A 59 -9.969 5.639 1.850 1.00 0.00 H new ATOM 0 HB VAL A 59 -9.614 3.367 2.645 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -11.063 2.161 1.060 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -11.634 3.821 1.355 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -10.777 3.430 -0.154 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -8.681 1.619 1.182 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -8.281 2.857 -0.032 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -7.484 2.881 1.559 1.00 0.00 H new ATOM 699 N ALA A 60 -6.820 5.553 1.214 1.00 0.00 N ATOM 700 CA ALA A 60 -5.503 5.920 1.704 1.00 0.00 C ATOM 701 C ALA A 60 -4.557 6.269 0.571 1.00 0.00 C ATOM 702 O ALA A 60 -4.500 5.591 -0.451 1.00 0.00 O ATOM 703 CB ALA A 60 -4.899 4.799 2.527 1.00 0.00 C ATOM 0 H ALA A 60 -6.884 5.479 0.199 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.636 6.802 2.331 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.913 5.099 2.882 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -5.543 4.586 3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -4.806 3.905 1.911 1.00 0.00 H new ATOM 709 N ILE A 61 -3.828 7.341 0.761 1.00 0.00 N ATOM 710 CA ILE A 61 -2.698 7.650 -0.091 1.00 0.00 C ATOM 711 C ILE A 61 -1.441 7.399 0.720 1.00 0.00 C ATOM 712 O ILE A 61 -1.182 8.101 1.698 1.00 0.00 O ATOM 713 CB ILE A 61 -2.695 9.110 -0.602 1.00 0.00 C ATOM 714 CG1 ILE A 61 -3.993 9.441 -1.353 1.00 0.00 C ATOM 715 CG2 ILE A 61 -1.492 9.339 -1.506 1.00 0.00 C ATOM 716 CD1 ILE A 61 -5.129 9.878 -0.452 1.00 0.00 C ATOM 0 H ILE A 61 -3.996 8.021 1.503 1.00 0.00 H new ATOM 0 HA ILE A 61 -2.755 7.018 -0.977 1.00 0.00 H new ATOM 0 HB ILE A 61 -2.630 9.773 0.261 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -3.791 10.231 -2.076 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -4.308 8.564 -1.919 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.496 10.369 -1.863 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -0.576 9.152 -0.946 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.542 8.660 -2.357 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -6.010 10.094 -1.056 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -5.360 9.081 0.255 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -4.836 10.774 0.095 1.00 0.00 H new ATOM 728 N CYS A 62 -0.674 6.394 0.347 1.00 0.00 N ATOM 729 CA CYS A 62 0.413 5.949 1.199 1.00 0.00 C ATOM 730 C CYS A 62 1.710 5.795 0.422 1.00 0.00 C ATOM 731 O CYS A 62 1.703 5.496 -0.769 1.00 0.00 O ATOM 732 CB CYS A 62 0.040 4.624 1.869 1.00 0.00 C ATOM 733 SG CYS A 62 1.093 4.197 3.286 1.00 0.00 S ATOM 0 H CYS A 62 -0.779 5.876 -0.526 1.00 0.00 H new ATOM 0 HA CYS A 62 0.574 6.711 1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -0.997 4.675 2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 62 0.099 3.825 1.130 1.00 0.00 H new ATOM 738 N LYS A 63 2.822 6.009 1.103 1.00 0.00 N ATOM 739 CA LYS A 63 4.133 5.855 0.500 1.00 0.00 C ATOM 740 C LYS A 63 5.166 5.563 1.569 1.00 0.00 C ATOM 741 O LYS A 63 4.921 5.769 2.751 1.00 0.00 O ATOM 742 CB LYS A 63 4.514 7.099 -0.294 1.00 0.00 C ATOM 743 CG LYS A 63 4.407 8.395 0.481 1.00 0.00 C ATOM 744 CD LYS A 63 4.532 9.572 -0.459 1.00 0.00 C ATOM 745 CE LYS A 63 4.310 10.894 0.250 1.00 0.00 C ATOM 746 NZ LYS A 63 5.552 11.391 0.904 1.00 0.00 N ATOM 0 H LYS A 63 2.842 6.292 2.083 1.00 0.00 H new ATOM 0 HA LYS A 63 4.100 5.014 -0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 63 5.538 6.987 -0.651 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.874 7.163 -1.174 1.00 0.00 H new ATOM 0 HG2 LYS A 63 3.452 8.437 1.005 1.00 0.00 H new ATOM 0 HG3 LYS A 63 5.189 8.440 1.239 1.00 0.00 H new ATOM 0 HD2 LYS A 63 5.522 9.568 -0.915 1.00 0.00 H new ATOM 0 HD3 LYS A 63 3.808 9.468 -1.267 1.00 0.00 H new ATOM 0 HE2 LYS A 63 3.956 11.635 -0.467 1.00 0.00 H new ATOM 0 HE3 LYS A 63 3.527 10.777 1.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 5.357 12.296 1.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 5.876 10.696 1.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 6.292 11.528 0.186 1.00 0.00 H new ATOM 760 N ASN A 64 6.311 5.073 1.145 1.00 0.00 N ATOM 761 CA ASN A 64 7.330 4.629 2.079 1.00 0.00 C ATOM 762 C ASN A 64 8.147 5.812 2.570 1.00 0.00 C ATOM 763 O ASN A 64 8.451 6.711 1.786 1.00 0.00 O ATOM 764 CB ASN A 64 8.230 3.584 1.418 1.00 0.00 C ATOM 765 CG ASN A 64 9.287 3.042 2.358 1.00 0.00 C ATOM 766 OD1 ASN A 64 9.040 2.115 3.122 1.00 0.00 O ATOM 767 ND2 ASN A 64 10.481 3.602 2.295 1.00 0.00 N ATOM 0 H ASN A 64 6.562 4.971 0.162 1.00 0.00 H new ATOM 0 HA ASN A 64 6.844 4.170 2.940 1.00 0.00 H new ATOM 0 HB2 ASN A 64 7.616 2.760 1.055 1.00 0.00 H new ATOM 0 HB3 ASN A 64 8.716 4.027 0.549 1.00 0.00 H new ATOM 0 HD21 ASN A 64 11.235 3.265 2.894 1.00 0.00 H new ATOM 0 HD22 ASN A 64 10.650 4.371 1.647 1.00 0.00 H new ATOM 774 N ALA A 65 8.464 5.818 3.864 1.00 0.00 N ATOM 775 CA ALA A 65 9.165 6.937 4.500 1.00 0.00 C ATOM 776 C ALA A 65 10.335 7.442 3.653 1.00 0.00 C ATOM 777 O ALA A 65 10.404 8.626 3.310 1.00 0.00 O ATOM 778 CB ALA A 65 9.662 6.523 5.875 1.00 0.00 C ATOM 0 H ALA A 65 8.244 5.052 4.500 1.00 0.00 H new ATOM 0 HA ALA A 65 8.453 7.757 4.596 1.00 0.00 H new ATOM 0 HB1 ALA A 65 10.182 7.360 6.341 1.00 0.00 H new ATOM 0 HB2 ALA A 65 8.815 6.231 6.495 1.00 0.00 H new ATOM 0 HB3 ALA A 65 10.346 5.680 5.776 1.00 0.00 H new ATOM 784 N SER A 66 11.240 6.533 3.321 1.00 0.00 N ATOM 785 CA SER A 66 12.392 6.850 2.492 1.00 0.00 C ATOM 786 C SER A 66 12.103 6.504 1.032 1.00 0.00 C ATOM 787 O SER A 66 11.360 5.568 0.744 1.00 0.00 O ATOM 788 CB SER A 66 13.618 6.070 2.989 1.00 0.00 C ATOM 789 OG SER A 66 14.726 6.231 2.116 1.00 0.00 O ATOM 0 H SER A 66 11.196 5.558 3.618 1.00 0.00 H new ATOM 0 HA SER A 66 12.597 7.918 2.561 1.00 0.00 H new ATOM 0 HB2 SER A 66 13.888 6.412 3.988 1.00 0.00 H new ATOM 0 HB3 SER A 66 13.369 5.012 3.071 1.00 0.00 H new ATOM 0 HG SER A 66 15.490 5.724 2.461 1.00 0.00 H new ATOM 795 N PRO A 67 12.660 7.282 0.093 1.00 0.00 N ATOM 796 CA PRO A 67 12.575 6.995 -1.333 1.00 0.00 C ATOM 797 C PRO A 67 13.626 5.979 -1.775 1.00 0.00 C ATOM 798 O PRO A 67 13.688 5.612 -2.946 1.00 0.00 O ATOM 799 CB PRO A 67 12.839 8.356 -2.000 1.00 0.00 C ATOM 800 CG PRO A 67 13.046 9.334 -0.883 1.00 0.00 C ATOM 801 CD PRO A 67 13.390 8.526 0.333 1.00 0.00 C ATOM 0 HA PRO A 67 11.613 6.559 -1.601 1.00 0.00 H new ATOM 0 HB2 PRO A 67 13.716 8.310 -2.645 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.998 8.653 -2.627 1.00 0.00 H new ATOM 0 HG2 PRO A 67 13.847 10.033 -1.123 1.00 0.00 H new ATOM 0 HG3 PRO A 67 12.146 9.926 -0.714 1.00 0.00 H new ATOM 0 HD2 PRO A 67 14.463 8.358 0.420 1.00 0.00 H new ATOM 0 HD3 PRO A 67 13.069 9.016 1.252 1.00 0.00 H new ATOM 809 N VAL A 68 14.455 5.537 -0.832 1.00 0.00 N ATOM 810 CA VAL A 68 15.515 4.586 -1.135 1.00 0.00 C ATOM 811 C VAL A 68 15.144 3.188 -0.650 1.00 0.00 C ATOM 812 O VAL A 68 14.702 2.347 -1.432 1.00 0.00 O ATOM 813 CB VAL A 68 16.858 5.002 -0.501 1.00 0.00 C ATOM 814 CG1 VAL A 68 17.992 4.199 -1.116 1.00 0.00 C ATOM 815 CG2 VAL A 68 17.097 6.496 -0.669 1.00 0.00 C ATOM 0 H VAL A 68 14.411 5.823 0.146 1.00 0.00 H new ATOM 0 HA VAL A 68 15.631 4.578 -2.219 1.00 0.00 H new ATOM 0 HB VAL A 68 16.821 4.791 0.568 1.00 0.00 H new ATOM 0 HG11 VAL A 68 18.937 4.498 -0.663 1.00 0.00 H new ATOM 0 HG12 VAL A 68 17.824 3.137 -0.937 1.00 0.00 H new ATOM 0 HG13 VAL A 68 18.029 4.385 -2.189 1.00 0.00 H new ATOM 0 HG21 VAL A 68 18.050 6.765 -0.214 1.00 0.00 H new ATOM 0 HG22 VAL A 68 17.119 6.744 -1.730 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.294 7.050 -0.183 1.00 0.00 H new ATOM 825 N HIS A 69 15.312 2.950 0.646 1.00 0.00 N ATOM 826 CA HIS A 69 14.996 1.652 1.230 1.00 0.00 C ATOM 827 C HIS A 69 13.585 1.659 1.787 1.00 0.00 C ATOM 828 O HIS A 69 12.995 2.718 1.991 1.00 0.00 O ATOM 829 CB HIS A 69 15.961 1.288 2.358 1.00 0.00 C ATOM 830 CG HIS A 69 17.370 1.054 1.919 1.00 0.00 C ATOM 831 ND1 HIS A 69 18.370 1.985 2.077 1.00 0.00 N ATOM 832 CD2 HIS A 69 17.950 -0.026 1.351 1.00 0.00 C ATOM 833 CE1 HIS A 69 19.506 1.489 1.622 1.00 0.00 C ATOM 834 NE2 HIS A 69 19.280 0.269 1.177 1.00 0.00 N ATOM 0 H HIS A 69 15.665 3.638 1.311 1.00 0.00 H new ATOM 0 HA HIS A 69 15.088 0.912 0.436 1.00 0.00 H new ATOM 0 HB2 HIS A 69 15.953 2.088 3.098 1.00 0.00 H new ATOM 0 HB3 HIS A 69 15.595 0.390 2.856 1.00 0.00 H new ATOM 0 HD2 HIS A 69 17.459 -0.950 1.083 1.00 0.00 H new ATOM 0 HE1 HIS A 69 20.459 1.997 1.616 1.00 0.00 H new ATOM 0 HE2 HIS A 69 19.978 -0.354 0.770 1.00 0.00 H new ATOM 843 N CYS A 70 13.065 0.478 2.064 1.00 0.00 N ATOM 844 CA CYS A 70 11.704 0.338 2.561 1.00 0.00 C ATOM 845 C CYS A 70 11.700 0.189 4.081 1.00 0.00 C ATOM 846 O CYS A 70 12.319 -0.722 4.630 1.00 0.00 O ATOM 847 CB CYS A 70 11.012 -0.860 1.895 1.00 0.00 C ATOM 848 SG CYS A 70 11.941 -2.410 1.989 1.00 0.00 S ATOM 0 H CYS A 70 13.565 -0.404 1.953 1.00 0.00 H new ATOM 0 HA CYS A 70 11.148 1.240 2.307 1.00 0.00 H new ATOM 0 HB2 CYS A 70 10.038 -1.006 2.361 1.00 0.00 H new ATOM 0 HB3 CYS A 70 10.831 -0.622 0.847 1.00 0.00 H new ATOM 0 HG CYS A 70 12.543 -2.486 3.139 1.00 0.00 H new ATOM 854 N ASN A 71 11.001 1.095 4.754 1.00 0.00 N ATOM 855 CA ASN A 71 10.956 1.108 6.213 1.00 0.00 C ATOM 856 C ASN A 71 9.522 0.927 6.680 1.00 0.00 C ATOM 857 O ASN A 71 9.075 -0.187 6.955 1.00 0.00 O ATOM 858 CB ASN A 71 11.504 2.428 6.783 1.00 0.00 C ATOM 859 CG ASN A 71 12.919 2.743 6.336 1.00 0.00 C ATOM 860 OD1 ASN A 71 13.722 1.846 6.076 1.00 0.00 O ATOM 861 ND2 ASN A 71 13.236 4.026 6.256 1.00 0.00 N ATOM 0 H ASN A 71 10.455 1.834 4.311 1.00 0.00 H new ATOM 0 HA ASN A 71 11.580 0.290 6.573 1.00 0.00 H new ATOM 0 HB2 ASN A 71 10.847 3.244 6.482 1.00 0.00 H new ATOM 0 HB3 ASN A 71 11.478 2.382 7.872 1.00 0.00 H new ATOM 0 HD21 ASN A 71 14.175 4.302 5.970 1.00 0.00 H new ATOM 0 HD22 ASN A 71 12.541 4.738 6.480 1.00 0.00 H new ATOM 868 N TYR A 72 8.800 2.037 6.743 1.00 0.00 N ATOM 869 CA TYR A 72 7.405 2.032 7.138 1.00 0.00 C ATOM 870 C TYR A 72 6.588 2.734 6.068 1.00 0.00 C ATOM 871 O TYR A 72 7.142 3.434 5.214 1.00 0.00 O ATOM 872 CB TYR A 72 7.203 2.761 8.472 1.00 0.00 C ATOM 873 CG TYR A 72 8.242 2.442 9.523 1.00 0.00 C ATOM 874 CD1 TYR A 72 8.370 1.161 10.042 1.00 0.00 C ATOM 875 CD2 TYR A 72 9.094 3.431 9.999 1.00 0.00 C ATOM 876 CE1 TYR A 72 9.318 0.874 11.005 1.00 0.00 C ATOM 877 CE2 TYR A 72 10.044 3.152 10.960 1.00 0.00 C ATOM 878 CZ TYR A 72 10.153 1.872 11.459 1.00 0.00 C ATOM 879 OH TYR A 72 11.099 1.588 12.418 1.00 0.00 O ATOM 0 H TYR A 72 9.167 2.963 6.522 1.00 0.00 H new ATOM 0 HA TYR A 72 7.084 0.997 7.256 1.00 0.00 H new ATOM 0 HB2 TYR A 72 7.207 3.836 8.289 1.00 0.00 H new ATOM 0 HB3 TYR A 72 6.218 2.508 8.864 1.00 0.00 H new ATOM 0 HD1 TYR A 72 7.718 0.376 9.687 1.00 0.00 H new ATOM 0 HD2 TYR A 72 9.011 4.435 9.610 1.00 0.00 H new ATOM 0 HE1 TYR A 72 9.404 -0.127 11.400 1.00 0.00 H new ATOM 0 HE2 TYR A 72 10.699 3.932 11.319 1.00 0.00 H new ATOM 0 HH TYR A 72 11.606 2.400 12.628 1.00 0.00 H new ATOM 889 N LEU A 73 5.281 2.573 6.135 1.00 0.00 N ATOM 890 CA LEU A 73 4.391 3.216 5.188 1.00 0.00 C ATOM 891 C LEU A 73 3.719 4.421 5.819 1.00 0.00 C ATOM 892 O LEU A 73 3.077 4.321 6.869 1.00 0.00 O ATOM 893 CB LEU A 73 3.331 2.240 4.668 1.00 0.00 C ATOM 894 CG LEU A 73 3.811 1.243 3.612 1.00 0.00 C ATOM 895 CD1 LEU A 73 2.620 0.539 2.978 1.00 0.00 C ATOM 896 CD2 LEU A 73 4.646 1.944 2.550 1.00 0.00 C ATOM 0 H LEU A 73 4.811 2.001 6.837 1.00 0.00 H new ATOM 0 HA LEU A 73 4.994 3.548 4.343 1.00 0.00 H new ATOM 0 HB2 LEU A 73 2.931 1.681 5.514 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.506 2.817 4.249 1.00 0.00 H new ATOM 0 HG LEU A 73 4.440 0.497 4.099 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.973 -0.169 2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.062 0.005 3.747 1.00 0.00 H new ATOM 0 HD13 LEU A 73 1.971 1.276 2.505 1.00 0.00 H new ATOM 0 HD21 LEU A 73 4.977 1.217 1.809 1.00 0.00 H new ATOM 0 HD22 LEU A 73 4.045 2.711 2.062 1.00 0.00 H new ATOM 0 HD23 LEU A 73 5.515 2.407 3.017 1.00 0.00 H new ATOM 908 N LYS A 74 3.898 5.562 5.181 1.00 0.00 N ATOM 909 CA LYS A 74 3.281 6.798 5.618 1.00 0.00 C ATOM 910 C LYS A 74 2.036 7.046 4.783 1.00 0.00 C ATOM 911 O LYS A 74 2.133 7.423 3.611 1.00 0.00 O ATOM 912 CB LYS A 74 4.265 7.962 5.451 1.00 0.00 C ATOM 913 CG LYS A 74 5.627 7.744 6.104 1.00 0.00 C ATOM 914 CD LYS A 74 5.583 7.863 7.621 1.00 0.00 C ATOM 915 CE LYS A 74 4.984 6.637 8.285 1.00 0.00 C ATOM 916 NZ LYS A 74 5.005 6.748 9.764 1.00 0.00 N ATOM 0 H LYS A 74 4.475 5.657 4.345 1.00 0.00 H new ATOM 0 HA LYS A 74 3.009 6.722 6.671 1.00 0.00 H new ATOM 0 HB2 LYS A 74 4.413 8.145 4.387 1.00 0.00 H new ATOM 0 HB3 LYS A 74 3.816 8.862 5.870 1.00 0.00 H new ATOM 0 HG2 LYS A 74 6.000 6.756 5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 74 6.335 8.472 5.708 1.00 0.00 H new ATOM 0 HD2 LYS A 74 6.593 8.019 7.999 1.00 0.00 H new ATOM 0 HD3 LYS A 74 5.000 8.742 7.896 1.00 0.00 H new ATOM 0 HE2 LYS A 74 3.957 6.504 7.945 1.00 0.00 H new ATOM 0 HE3 LYS A 74 5.539 5.750 7.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 4.588 5.892 10.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 5.987 6.850 10.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 4.455 7.580 10.058 1.00 0.00 H new ATOM 930 N CYS A 75 0.874 6.815 5.367 1.00 0.00 N ATOM 931 CA CYS A 75 -0.370 6.946 4.631 1.00 0.00 C ATOM 932 C CYS A 75 -1.187 8.113 5.162 1.00 0.00 C ATOM 933 O CYS A 75 -1.159 8.416 6.356 1.00 0.00 O ATOM 934 CB CYS A 75 -1.188 5.656 4.724 1.00 0.00 C ATOM 935 SG CYS A 75 -0.189 4.132 4.862 1.00 0.00 S ATOM 0 H CYS A 75 0.766 6.537 6.343 1.00 0.00 H new ATOM 0 HA CYS A 75 -0.125 7.135 3.586 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -1.849 5.721 5.588 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -1.824 5.580 3.842 1.00 0.00 H new ATOM 940 N THR A 76 -1.903 8.772 4.271 1.00 0.00 N ATOM 941 CA THR A 76 -2.756 9.876 4.650 1.00 0.00 C ATOM 942 C THR A 76 -4.152 9.672 4.077 1.00 0.00 C ATOM 943 O THR A 76 -4.317 8.956 3.082 1.00 0.00 O ATOM 944 CB THR A 76 -2.174 11.228 4.173 1.00 0.00 C ATOM 945 OG1 THR A 76 -2.885 12.313 4.781 1.00 0.00 O ATOM 946 CG2 THR A 76 -2.242 11.357 2.657 1.00 0.00 C ATOM 0 H THR A 76 -1.909 8.558 3.274 1.00 0.00 H new ATOM 0 HA THR A 76 -2.813 9.903 5.738 1.00 0.00 H new ATOM 0 HB THR A 76 -1.127 11.264 4.473 1.00 0.00 H new ATOM 0 HG1 THR A 76 -2.508 13.164 4.474 1.00 0.00 H new ATOM 0 HG21 THR A 76 -1.825 12.318 2.355 1.00 0.00 H new ATOM 0 HG22 THR A 76 -1.669 10.552 2.197 1.00 0.00 H new ATOM 0 HG23 THR A 76 -3.281 11.294 2.333 1.00 0.00 H new ATOM 954 N ASN A 77 -5.145 10.285 4.719 1.00 0.00 N ATOM 955 CA ASN A 77 -6.539 10.178 4.300 1.00 0.00 C ATOM 956 C ASN A 77 -7.010 8.733 4.390 1.00 0.00 C ATOM 957 O ASN A 77 -7.396 8.124 3.398 1.00 0.00 O ATOM 958 CB ASN A 77 -6.719 10.720 2.879 1.00 0.00 C ATOM 959 CG ASN A 77 -8.174 10.811 2.458 1.00 0.00 C ATOM 960 OD1 ASN A 77 -9.064 11.045 3.280 1.00 0.00 O ATOM 961 ND2 ASN A 77 -8.423 10.631 1.171 1.00 0.00 N ATOM 0 H ASN A 77 -5.005 10.869 5.543 1.00 0.00 H new ATOM 0 HA ASN A 77 -7.149 10.781 4.972 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -6.265 11.709 2.813 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -6.184 10.077 2.180 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -9.381 10.684 0.825 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -7.657 10.440 0.525 1.00 0.00 H new ATOM 968 N LEU A 78 -6.953 8.196 5.599 1.00 0.00 N ATOM 969 CA LEU A 78 -7.387 6.827 5.863 1.00 0.00 C ATOM 970 C LEU A 78 -8.909 6.756 5.928 1.00 0.00 C ATOM 971 O LEU A 78 -9.572 7.764 6.177 1.00 0.00 O ATOM 972 CB LEU A 78 -6.789 6.320 7.179 1.00 0.00 C ATOM 973 CG LEU A 78 -5.268 6.155 7.188 1.00 0.00 C ATOM 974 CD1 LEU A 78 -4.776 5.875 8.599 1.00 0.00 C ATOM 975 CD2 LEU A 78 -4.849 5.029 6.254 1.00 0.00 C ATOM 0 H LEU A 78 -6.608 8.690 6.422 1.00 0.00 H new ATOM 0 HA LEU A 78 -7.036 6.194 5.048 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -7.067 7.011 7.975 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -7.243 5.358 7.418 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.818 7.084 6.837 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -3.692 5.760 8.590 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -5.047 6.706 9.251 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -5.235 4.958 8.969 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -3.764 4.925 6.273 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -5.308 4.096 6.580 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -5.174 5.258 5.239 1.00 0.00 H new ATOM 987 N ALA A 79 -9.462 5.571 5.710 1.00 0.00 N ATOM 988 CA ALA A 79 -10.907 5.394 5.741 1.00 0.00 C ATOM 989 C ALA A 79 -11.332 4.474 6.883 1.00 0.00 C ATOM 990 O ALA A 79 -11.733 3.329 6.655 1.00 0.00 O ATOM 991 CB ALA A 79 -11.409 4.870 4.401 1.00 0.00 C ATOM 0 H ALA A 79 -8.934 4.721 5.511 1.00 0.00 H new ATOM 0 HA ALA A 79 -11.361 6.368 5.921 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -12.491 4.744 4.442 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -11.156 5.581 3.614 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -10.939 3.910 4.187 1.00 0.00 H new ATOM 997 N ALA A 80 -11.231 4.991 8.108 1.00 0.00 N ATOM 998 CA ALA A 80 -11.658 4.285 9.318 1.00 0.00 C ATOM 999 C ALA A 80 -10.924 2.956 9.500 1.00 0.00 C ATOM 1000 O ALA A 80 -9.831 2.913 10.070 1.00 0.00 O ATOM 1001 CB ALA A 80 -13.169 4.079 9.309 1.00 0.00 C ATOM 0 H ALA A 80 -10.848 5.918 8.291 1.00 0.00 H new ATOM 0 HA ALA A 80 -11.396 4.910 10.172 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -13.470 3.553 10.215 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -13.668 5.047 9.269 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -13.451 3.489 8.437 1.00 0.00 H new ATOM 1007 N GLY A 81 -11.521 1.879 8.998 1.00 0.00 N ATOM 1008 CA GLY A 81 -10.921 0.567 9.120 1.00 0.00 C ATOM 1009 C GLY A 81 -9.844 0.338 8.083 1.00 0.00 C ATOM 1010 O GLY A 81 -8.918 -0.446 8.298 1.00 0.00 O ATOM 0 H GLY A 81 -12.415 1.895 8.507 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -10.494 0.455 10.117 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -11.693 -0.196 9.016 1.00 0.00 H new ATOM 1014 N PHE A 82 -9.959 1.036 6.958 1.00 0.00 N ATOM 1015 CA PHE A 82 -8.979 0.930 5.889 1.00 0.00 C ATOM 1016 C PHE A 82 -7.687 1.624 6.287 1.00 0.00 C ATOM 1017 O PHE A 82 -7.633 2.849 6.403 1.00 0.00 O ATOM 1018 CB PHE A 82 -9.507 1.542 4.590 1.00 0.00 C ATOM 1019 CG PHE A 82 -10.666 0.803 3.980 1.00 0.00 C ATOM 1020 CD1 PHE A 82 -10.448 -0.239 3.092 1.00 0.00 C ATOM 1021 CD2 PHE A 82 -11.969 1.155 4.286 1.00 0.00 C ATOM 1022 CE1 PHE A 82 -11.509 -0.914 2.522 1.00 0.00 C ATOM 1023 CE2 PHE A 82 -13.036 0.484 3.717 1.00 0.00 C ATOM 1024 CZ PHE A 82 -12.806 -0.553 2.834 1.00 0.00 C ATOM 0 H PHE A 82 -10.724 1.682 6.765 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.787 -0.130 5.720 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -9.810 2.571 4.784 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -8.694 1.581 3.865 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -9.437 -0.526 2.843 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -12.155 1.963 4.978 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -11.325 -1.724 1.832 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -14.048 0.770 3.963 1.00 0.00 H new ATOM 0 HZ PHE A 82 -13.637 -1.080 2.389 1.00 0.00 H new ATOM 1034 N SER A 83 -6.665 0.829 6.527 1.00 0.00 N ATOM 1035 CA SER A 83 -5.337 1.334 6.818 1.00 0.00 C ATOM 1036 C SER A 83 -4.327 0.434 6.124 1.00 0.00 C ATOM 1037 O SER A 83 -4.679 -0.646 5.665 1.00 0.00 O ATOM 1038 CB SER A 83 -5.099 1.357 8.329 1.00 0.00 C ATOM 1039 OG SER A 83 -6.133 2.076 8.987 1.00 0.00 O ATOM 0 H SER A 83 -6.731 -0.189 6.526 1.00 0.00 H new ATOM 0 HA SER A 83 -5.231 2.356 6.453 1.00 0.00 H new ATOM 0 HB2 SER A 83 -5.057 0.337 8.712 1.00 0.00 H new ATOM 0 HB3 SER A 83 -4.135 1.818 8.544 1.00 0.00 H new ATOM 0 HG SER A 83 -5.966 2.079 9.953 1.00 0.00 H new ATOM 1045 N ALA A 84 -3.088 0.864 6.037 1.00 0.00 N ATOM 1046 CA ALA A 84 -2.101 0.110 5.289 1.00 0.00 C ATOM 1047 C ALA A 84 -1.171 -0.654 6.225 1.00 0.00 C ATOM 1048 O ALA A 84 -1.165 -0.433 7.439 1.00 0.00 O ATOM 1049 CB ALA A 84 -1.311 1.033 4.380 1.00 0.00 C ATOM 0 H ALA A 84 -2.740 1.721 6.468 1.00 0.00 H new ATOM 0 HA ALA A 84 -2.624 -0.620 4.671 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.574 0.453 3.825 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -1.989 1.523 3.681 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -0.802 1.787 4.981 1.00 0.00 H new ATOM 1055 N GLY A 85 -0.392 -1.553 5.646 1.00 0.00 N ATOM 1056 CA GLY A 85 0.502 -2.387 6.418 1.00 0.00 C ATOM 1057 C GLY A 85 1.847 -2.553 5.745 1.00 0.00 C ATOM 1058 O GLY A 85 2.124 -1.911 4.736 1.00 0.00 O ATOM 0 H GLY A 85 -0.364 -1.721 4.640 1.00 0.00 H new ATOM 0 HA2 GLY A 85 0.643 -1.949 7.406 1.00 0.00 H new ATOM 0 HA3 GLY A 85 0.047 -3.367 6.565 1.00 0.00 H new ATOM 1062 N THR A 86 2.662 -3.436 6.290 1.00 0.00 N ATOM 1063 CA THR A 86 4.022 -3.637 5.808 1.00 0.00 C ATOM 1064 C THR A 86 4.039 -4.286 4.420 1.00 0.00 C ATOM 1065 O THR A 86 3.015 -4.753 3.915 1.00 0.00 O ATOM 1066 CB THR A 86 4.824 -4.502 6.804 1.00 0.00 C ATOM 1067 OG1 THR A 86 6.208 -4.564 6.427 1.00 0.00 O ATOM 1068 CG2 THR A 86 4.244 -5.907 6.873 1.00 0.00 C ATOM 0 H THR A 86 2.405 -4.033 7.076 1.00 0.00 H new ATOM 0 HA THR A 86 4.489 -2.656 5.727 1.00 0.00 H new ATOM 0 HB THR A 86 4.752 -4.038 7.788 1.00 0.00 H new ATOM 0 HG1 THR A 86 6.698 -5.115 7.072 1.00 0.00 H new ATOM 0 HG21 THR A 86 4.820 -6.504 7.579 1.00 0.00 H new ATOM 0 HG22 THR A 86 3.206 -5.856 7.203 1.00 0.00 H new ATOM 0 HG23 THR A 86 4.289 -6.368 5.886 1.00 0.00 H new ATOM 1076 N SER A 87 5.216 -4.312 3.819 1.00 0.00 N ATOM 1077 CA SER A 87 5.388 -4.826 2.470 1.00 0.00 C ATOM 1078 C SER A 87 6.064 -6.197 2.497 1.00 0.00 C ATOM 1079 O SER A 87 6.799 -6.521 3.431 1.00 0.00 O ATOM 1080 CB SER A 87 6.208 -3.839 1.640 1.00 0.00 C ATOM 1081 OG SER A 87 5.602 -2.556 1.637 1.00 0.00 O ATOM 0 H SER A 87 6.078 -3.978 4.251 1.00 0.00 H new ATOM 0 HA SER A 87 4.406 -4.943 2.011 1.00 0.00 H new ATOM 0 HB2 SER A 87 7.218 -3.768 2.045 1.00 0.00 H new ATOM 0 HB3 SER A 87 6.299 -4.205 0.617 1.00 0.00 H new ATOM 0 HG SER A 87 6.217 -1.905 1.240 1.00 0.00 H new ATOM 1087 N THR A 88 5.807 -6.994 1.466 1.00 0.00 N ATOM 1088 CA THR A 88 6.299 -8.366 1.403 1.00 0.00 C ATOM 1089 C THR A 88 6.767 -8.716 -0.006 1.00 0.00 C ATOM 1090 O THR A 88 7.109 -7.829 -0.785 1.00 0.00 O ATOM 1091 CB THR A 88 5.192 -9.346 1.793 1.00 0.00 C ATOM 1092 OG1 THR A 88 4.030 -9.059 1.011 1.00 0.00 O ATOM 1093 CG2 THR A 88 4.861 -9.256 3.273 1.00 0.00 C ATOM 0 H THR A 88 5.256 -6.711 0.656 1.00 0.00 H new ATOM 0 HA THR A 88 7.136 -8.444 2.097 1.00 0.00 H new ATOM 0 HB THR A 88 5.538 -10.361 1.599 1.00 0.00 H new ATOM 0 HG1 THR A 88 4.256 -8.405 0.317 1.00 0.00 H new ATOM 0 HG21 THR A 88 4.070 -9.967 3.513 1.00 0.00 H new ATOM 0 HG22 THR A 88 5.749 -9.490 3.859 1.00 0.00 H new ATOM 0 HG23 THR A 88 4.525 -8.246 3.510 1.00 0.00 H new ATOM 1101 N ASP A 89 6.773 -10.017 -0.316 1.00 0.00 N ATOM 1102 CA ASP A 89 7.040 -10.526 -1.669 1.00 0.00 C ATOM 1103 C ASP A 89 8.442 -10.182 -2.167 1.00 0.00 C ATOM 1104 O ASP A 89 9.348 -11.013 -2.104 1.00 0.00 O ATOM 1105 CB ASP A 89 5.969 -10.023 -2.649 1.00 0.00 C ATOM 1106 CG ASP A 89 6.378 -10.142 -4.109 1.00 0.00 C ATOM 1107 OD1 ASP A 89 6.584 -11.276 -4.587 1.00 0.00 O ATOM 1108 OD2 ASP A 89 6.508 -9.090 -4.771 1.00 0.00 O ATOM 0 H ASP A 89 6.592 -10.752 0.368 1.00 0.00 H new ATOM 0 HA ASP A 89 6.992 -11.614 -1.616 1.00 0.00 H new ATOM 0 HB2 ASP A 89 5.050 -10.587 -2.491 1.00 0.00 H new ATOM 0 HB3 ASP A 89 5.746 -8.980 -2.426 1.00 0.00 H new ATOM 1113 N VAL A 90 8.619 -8.960 -2.640 1.00 0.00 N ATOM 1114 CA VAL A 90 9.876 -8.542 -3.223 1.00 0.00 C ATOM 1115 C VAL A 90 10.984 -8.514 -2.181 1.00 0.00 C ATOM 1116 O VAL A 90 12.107 -8.937 -2.450 1.00 0.00 O ATOM 1117 CB VAL A 90 9.747 -7.170 -3.913 1.00 0.00 C ATOM 1118 CG1 VAL A 90 9.178 -7.335 -5.312 1.00 0.00 C ATOM 1119 CG2 VAL A 90 8.864 -6.237 -3.097 1.00 0.00 C ATOM 0 H VAL A 90 7.900 -8.237 -2.630 1.00 0.00 H new ATOM 0 HA VAL A 90 10.142 -9.277 -3.982 1.00 0.00 H new ATOM 0 HB VAL A 90 10.741 -6.730 -3.985 1.00 0.00 H new ATOM 0 HG11 VAL A 90 9.092 -6.358 -5.788 1.00 0.00 H new ATOM 0 HG12 VAL A 90 9.840 -7.969 -5.902 1.00 0.00 H new ATOM 0 HG13 VAL A 90 8.193 -7.797 -5.252 1.00 0.00 H new ATOM 0 HG21 VAL A 90 8.787 -5.274 -3.603 1.00 0.00 H new ATOM 0 HG22 VAL A 90 7.871 -6.674 -2.994 1.00 0.00 H new ATOM 0 HG23 VAL A 90 9.301 -6.094 -2.109 1.00 0.00 H new ATOM 1129 N LEU A 91 10.665 -8.021 -0.994 1.00 0.00 N ATOM 1130 CA LEU A 91 11.622 -8.015 0.101 1.00 0.00 C ATOM 1131 C LEU A 91 11.540 -9.304 0.924 1.00 0.00 C ATOM 1132 O LEU A 91 12.554 -9.782 1.430 1.00 0.00 O ATOM 1133 CB LEU A 91 11.428 -6.791 1.010 1.00 0.00 C ATOM 1134 CG LEU A 91 10.004 -6.547 1.515 1.00 0.00 C ATOM 1135 CD1 LEU A 91 10.035 -5.836 2.859 1.00 0.00 C ATOM 1136 CD2 LEU A 91 9.218 -5.713 0.516 1.00 0.00 C ATOM 0 H LEU A 91 9.755 -7.622 -0.765 1.00 0.00 H new ATOM 0 HA LEU A 91 12.615 -7.956 -0.345 1.00 0.00 H new ATOM 0 HB2 LEU A 91 12.085 -6.897 1.873 1.00 0.00 H new ATOM 0 HB3 LEU A 91 11.756 -5.905 0.467 1.00 0.00 H new ATOM 0 HG LEU A 91 9.514 -7.514 1.632 1.00 0.00 H new ATOM 0 HD11 LEU A 91 9.015 -5.669 3.206 1.00 0.00 H new ATOM 0 HD12 LEU A 91 10.569 -6.451 3.584 1.00 0.00 H new ATOM 0 HD13 LEU A 91 10.543 -4.878 2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 91 8.208 -5.550 0.893 1.00 0.00 H new ATOM 0 HD22 LEU A 91 9.712 -4.752 0.376 1.00 0.00 H new ATOM 0 HD23 LEU A 91 9.169 -6.238 -0.438 1.00 0.00 H new ATOM 1148 N SER A 92 10.345 -9.877 1.048 1.00 0.00 N ATOM 1149 CA SER A 92 10.159 -11.036 1.913 1.00 0.00 C ATOM 1150 C SER A 92 10.251 -12.355 1.139 1.00 0.00 C ATOM 1151 O SER A 92 11.279 -13.031 1.179 1.00 0.00 O ATOM 1152 CB SER A 92 8.812 -10.933 2.625 1.00 0.00 C ATOM 1153 OG SER A 92 8.649 -9.651 3.205 1.00 0.00 O ATOM 0 H SER A 92 9.502 -9.562 0.567 1.00 0.00 H new ATOM 0 HA SER A 92 10.965 -11.038 2.647 1.00 0.00 H new ATOM 0 HB2 SER A 92 8.005 -11.122 1.917 1.00 0.00 H new ATOM 0 HB3 SER A 92 8.744 -11.699 3.398 1.00 0.00 H new ATOM 0 HG SER A 92 7.963 -9.693 3.903 1.00 0.00 H new ATOM 1159 N SER A 93 9.191 -12.707 0.421 1.00 0.00 N ATOM 1160 CA SER A 93 9.151 -13.972 -0.303 1.00 0.00 C ATOM 1161 C SER A 93 8.110 -13.926 -1.419 1.00 0.00 C ATOM 1162 O SER A 93 8.435 -14.092 -2.596 1.00 0.00 O ATOM 1163 CB SER A 93 8.840 -15.121 0.665 1.00 0.00 C ATOM 1164 OG SER A 93 8.909 -16.379 0.018 1.00 0.00 O ATOM 0 H SER A 93 8.351 -12.137 0.325 1.00 0.00 H new ATOM 0 HA SER A 93 10.128 -14.142 -0.755 1.00 0.00 H new ATOM 0 HB2 SER A 93 9.545 -15.099 1.496 1.00 0.00 H new ATOM 0 HB3 SER A 93 7.845 -14.982 1.088 1.00 0.00 H new ATOM 0 HG SER A 93 8.708 -17.090 0.662 1.00 0.00 H new ATOM 1170 N GLY A 94 6.861 -13.686 -1.041 1.00 0.00 N ATOM 1171 CA GLY A 94 5.779 -13.628 -2.004 1.00 0.00 C ATOM 1172 C GLY A 94 4.430 -13.643 -1.320 1.00 0.00 C ATOM 1173 O GLY A 94 4.224 -14.400 -0.370 1.00 0.00 O ATOM 0 H GLY A 94 6.576 -13.529 -0.074 1.00 0.00 H new ATOM 0 HA2 GLY A 94 5.874 -12.724 -2.606 1.00 0.00 H new ATOM 0 HA3 GLY A 94 5.852 -14.474 -2.687 1.00 0.00 H new ATOM 1177 N THR A 95 3.520 -12.792 -1.770 1.00 0.00 N ATOM 1178 CA THR A 95 2.182 -12.735 -1.200 1.00 0.00 C ATOM 1179 C THR A 95 1.120 -12.651 -2.292 1.00 0.00 C ATOM 1180 O THR A 95 1.286 -11.933 -3.282 1.00 0.00 O ATOM 1181 CB THR A 95 2.021 -11.539 -0.243 1.00 0.00 C ATOM 1182 OG1 THR A 95 2.614 -10.365 -0.811 1.00 0.00 O ATOM 1183 CG2 THR A 95 2.651 -11.837 1.108 1.00 0.00 C ATOM 0 H THR A 95 3.684 -12.131 -2.529 1.00 0.00 H new ATOM 0 HA THR A 95 2.044 -13.657 -0.635 1.00 0.00 H new ATOM 0 HB THR A 95 0.955 -11.364 -0.096 1.00 0.00 H new ATOM 0 HG1 THR A 95 2.939 -9.783 -0.093 1.00 0.00 H new ATOM 0 HG21 THR A 95 2.524 -10.977 1.766 1.00 0.00 H new ATOM 0 HG22 THR A 95 2.167 -12.708 1.551 1.00 0.00 H new ATOM 0 HG23 THR A 95 3.714 -12.040 0.977 1.00 0.00 H new ATOM 1191 N VAL A 96 0.042 -13.401 -2.113 1.00 0.00 N ATOM 1192 CA VAL A 96 -1.056 -13.398 -3.068 1.00 0.00 C ATOM 1193 C VAL A 96 -2.005 -12.231 -2.807 1.00 0.00 C ATOM 1194 O VAL A 96 -1.970 -11.609 -1.739 1.00 0.00 O ATOM 1195 CB VAL A 96 -1.851 -14.723 -3.032 1.00 0.00 C ATOM 1196 CG1 VAL A 96 -0.972 -15.886 -3.466 1.00 0.00 C ATOM 1197 CG2 VAL A 96 -2.424 -14.976 -1.644 1.00 0.00 C ATOM 0 H VAL A 96 -0.095 -14.020 -1.314 1.00 0.00 H new ATOM 0 HA VAL A 96 -0.612 -13.288 -4.057 1.00 0.00 H new ATOM 0 HB VAL A 96 -2.682 -14.638 -3.732 1.00 0.00 H new ATOM 0 HG11 VAL A 96 -1.549 -16.810 -3.434 1.00 0.00 H new ATOM 0 HG12 VAL A 96 -0.617 -15.715 -4.482 1.00 0.00 H new ATOM 0 HG13 VAL A 96 -0.119 -15.968 -2.793 1.00 0.00 H new ATOM 0 HG21 VAL A 96 -2.979 -15.914 -1.645 1.00 0.00 H new ATOM 0 HG22 VAL A 96 -1.611 -15.036 -0.920 1.00 0.00 H new ATOM 0 HG23 VAL A 96 -3.093 -14.159 -1.372 1.00 0.00 H new ATOM 1207 N GLY A 97 -2.851 -11.940 -3.780 1.00 0.00 N ATOM 1208 CA GLY A 97 -3.769 -10.831 -3.661 1.00 0.00 C ATOM 1209 C GLY A 97 -3.807 -10.002 -4.924 1.00 0.00 C ATOM 1210 O GLY A 97 -4.871 -9.569 -5.362 1.00 0.00 O ATOM 0 H GLY A 97 -2.918 -12.457 -4.657 1.00 0.00 H new ATOM 0 HA2 GLY A 97 -4.768 -11.207 -3.442 1.00 0.00 H new ATOM 0 HA3 GLY A 97 -3.474 -10.202 -2.821 1.00 0.00 H new ATOM 1214 N SER A 98 -2.639 -9.784 -5.506 1.00 0.00 N ATOM 1215 CA SER A 98 -2.528 -9.049 -6.747 1.00 0.00 C ATOM 1216 C SER A 98 -1.322 -9.558 -7.523 1.00 0.00 C ATOM 1217 O SER A 98 -1.518 -10.281 -8.523 1.00 0.00 O ATOM 1218 CB SER A 98 -2.401 -7.547 -6.470 1.00 0.00 C ATOM 1219 OG SER A 98 -2.535 -6.788 -7.661 1.00 0.00 O ATOM 1220 OXT SER A 98 -0.182 -9.272 -7.105 1.00 0.00 O ATOM 0 H SER A 98 -1.748 -10.111 -5.131 1.00 0.00 H new ATOM 0 HA SER A 98 -3.428 -9.204 -7.343 1.00 0.00 H new ATOM 0 HB2 SER A 98 -3.164 -7.242 -5.754 1.00 0.00 H new ATOM 0 HB3 SER A 98 -1.434 -7.340 -6.012 1.00 0.00 H new ATOM 0 HG SER A 98 -2.451 -5.834 -7.452 1.00 0.00 H new TER 1226 SER A 98