USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 435 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 22 ASN :FLIP amide:sc= -1.85! C(o=-8.1!,f=-5!) USER MOD Set 1.2: A 25 ASN : amide:sc= -3.12 K(o=-5,f=-11!) USER MOD Set 2.1: A 17 GLN : amide:sc= -2.14! X(o=-1.7!,f=-2) USER MOD Set 2.2: A 41 TYR OH : rot 180:sc= 0.392 USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 1 GLN N :NH3+ -105:sc= 0.0107 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0332) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 11 TYR OH : rot 130:sc= -1.25 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.867 K(o=-0.87,f=-3.5!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 165:sc= 0.936 (180deg=0.741) USER MOD Single : A 32 LYS NZ :NH3+ -160:sc= 0.757 (180deg=0.0621!) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -1.74 K(o=-1.7,f=-2.3) USER MOD Single : A 48 GLN : amide:sc= -1.92 X(o=-1.9,f=-1.7!) USER MOD Single : A 53 TYR OH : rot -124:sc= 0.489 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 1.453 -0.032 0.700 1.00 0.00 N ATOM 2 CA GLN A 1 1.584 0.198 -0.734 1.00 0.00 C ATOM 3 C GLN A 1 2.988 0.681 -1.081 1.00 0.00 C ATOM 4 O GLN A 1 3.586 1.464 -0.343 1.00 0.00 O ATOM 5 CB GLN A 1 0.549 1.222 -1.205 1.00 0.00 C ATOM 6 CG GLN A 1 -0.791 0.606 -1.573 1.00 0.00 C ATOM 7 CD GLN A 1 -1.738 0.521 -0.392 1.00 0.00 C ATOM 8 OE1 GLN A 1 -2.107 1.537 0.197 1.00 0.00 O ATOM 9 NE2 GLN A 1 -2.138 -0.696 -0.041 1.00 0.00 N ATOM 0 H1 GLN A 1 1.460 -1.055 0.890 1.00 0.00 H new ATOM 0 H2 GLN A 1 2.248 0.418 1.198 1.00 0.00 H new ATOM 0 H3 GLN A 1 0.558 0.377 1.037 1.00 0.00 H new ATOM 0 HA GLN A 1 1.407 -0.748 -1.246 1.00 0.00 H new ATOM 0 HB2 GLN A 1 0.396 1.960 -0.418 1.00 0.00 H new ATOM 0 HB3 GLN A 1 0.944 1.755 -2.070 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -1.254 1.197 -2.363 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -0.629 -0.394 -1.976 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -1.807 -1.511 -0.558 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -2.777 -0.816 0.745 1.00 0.00 H new ATOM 18 N ASP A 2 3.509 0.209 -2.209 1.00 0.00 N ATOM 19 CA ASP A 2 4.843 0.593 -2.654 1.00 0.00 C ATOM 20 C ASP A 2 5.899 0.167 -1.639 1.00 0.00 C ATOM 21 O ASP A 2 6.823 0.922 -1.333 1.00 0.00 O ATOM 22 CB ASP A 2 4.914 2.105 -2.878 1.00 0.00 C ATOM 23 CG ASP A 2 5.855 2.480 -4.006 1.00 0.00 C ATOM 24 OD1 ASP A 2 6.660 1.619 -4.418 1.00 0.00 O ATOM 25 OD2 ASP A 2 5.786 3.634 -4.477 1.00 0.00 O ATOM 0 H ASP A 2 3.027 -0.440 -2.831 1.00 0.00 H new ATOM 0 HA ASP A 2 5.045 0.084 -3.596 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.916 2.484 -3.100 1.00 0.00 H new ATOM 0 HB3 ASP A 2 5.242 2.590 -1.959 1.00 0.00 H new ATOM 30 N LYS A 3 5.756 -1.047 -1.119 1.00 0.00 N ATOM 31 CA LYS A 3 6.696 -1.575 -0.138 1.00 0.00 C ATOM 32 C LYS A 3 7.526 -2.708 -0.735 1.00 0.00 C ATOM 33 O LYS A 3 8.287 -3.372 -0.030 1.00 0.00 O ATOM 34 CB LYS A 3 5.947 -2.075 1.100 1.00 0.00 C ATOM 35 CG LYS A 3 5.008 -3.235 0.815 1.00 0.00 C ATOM 36 CD LYS A 3 4.214 -3.625 2.051 1.00 0.00 C ATOM 37 CE LYS A 3 2.764 -3.928 1.708 1.00 0.00 C ATOM 38 NZ LYS A 3 2.122 -4.798 2.732 1.00 0.00 N ATOM 0 H LYS A 3 4.997 -1.684 -1.361 1.00 0.00 H new ATOM 0 HA LYS A 3 7.369 -0.769 0.153 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.672 -2.382 1.854 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.374 -1.251 1.526 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.323 -2.961 0.013 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.583 -4.092 0.465 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.669 -4.499 2.517 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.255 -2.817 2.781 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.208 -2.994 1.624 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.715 -4.416 0.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.135 -4.981 2.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.637 -5.699 2.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.145 -4.322 3.656 1.00 0.00 H new ATOM 52 N CYS A 4 7.376 -2.922 -2.037 1.00 0.00 N ATOM 53 CA CYS A 4 8.112 -3.973 -2.730 1.00 0.00 C ATOM 54 C CYS A 4 8.821 -3.419 -3.963 1.00 0.00 C ATOM 55 O CYS A 4 8.252 -2.629 -4.717 1.00 0.00 O ATOM 56 CB CYS A 4 7.166 -5.104 -3.137 1.00 0.00 C ATOM 57 SG CYS A 4 5.502 -4.542 -3.622 1.00 0.00 S ATOM 0 H CYS A 4 6.751 -2.381 -2.635 1.00 0.00 H new ATOM 0 HA CYS A 4 8.864 -4.366 -2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.609 -5.653 -3.968 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.074 -5.803 -2.306 1.00 0.00 H new ATOM 62 N LYS A 5 10.065 -3.839 -4.161 1.00 0.00 N ATOM 63 CA LYS A 5 10.853 -3.388 -5.303 1.00 0.00 C ATOM 64 C LYS A 5 12.106 -4.242 -5.471 1.00 0.00 C ATOM 65 O LYS A 5 12.422 -5.073 -4.620 1.00 0.00 O ATOM 66 CB LYS A 5 11.243 -1.918 -5.130 1.00 0.00 C ATOM 67 CG LYS A 5 12.298 -1.691 -4.061 1.00 0.00 C ATOM 68 CD LYS A 5 11.768 -0.826 -2.930 1.00 0.00 C ATOM 69 CE LYS A 5 12.800 0.197 -2.479 1.00 0.00 C ATOM 70 NZ LYS A 5 14.059 -0.452 -2.017 1.00 0.00 N ATOM 0 H LYS A 5 10.550 -4.492 -3.545 1.00 0.00 H new ATOM 0 HA LYS A 5 10.242 -3.492 -6.199 1.00 0.00 H new ATOM 0 HB2 LYS A 5 11.613 -1.534 -6.081 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.353 -1.342 -4.878 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.626 -2.651 -3.663 1.00 0.00 H new ATOM 0 HG3 LYS A 5 13.172 -1.215 -4.506 1.00 0.00 H new ATOM 0 HD2 LYS A 5 10.864 -0.312 -3.257 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.489 -1.458 -2.087 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.022 0.876 -3.302 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.385 0.800 -1.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.669 0.257 -1.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.832 -1.202 -1.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.556 -0.865 -2.832 1.00 0.00 H new ATOM 84 N LYS A 6 12.817 -4.030 -6.573 1.00 0.00 N ATOM 85 CA LYS A 6 14.037 -4.777 -6.852 1.00 0.00 C ATOM 86 C LYS A 6 15.075 -3.890 -7.534 1.00 0.00 C ATOM 87 O LYS A 6 14.887 -3.461 -8.672 1.00 0.00 O ATOM 88 CB LYS A 6 13.727 -5.988 -7.734 1.00 0.00 C ATOM 89 CG LYS A 6 12.977 -7.093 -7.010 1.00 0.00 C ATOM 90 CD LYS A 6 13.016 -8.397 -7.789 1.00 0.00 C ATOM 91 CE LYS A 6 11.841 -9.294 -7.433 1.00 0.00 C ATOM 92 NZ LYS A 6 12.212 -10.320 -6.420 1.00 0.00 N ATOM 0 H LYS A 6 12.569 -3.346 -7.288 1.00 0.00 H new ATOM 0 HA LYS A 6 14.447 -5.122 -5.903 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.137 -5.661 -8.591 1.00 0.00 H new ATOM 0 HB3 LYS A 6 14.661 -6.391 -8.125 1.00 0.00 H new ATOM 0 HG2 LYS A 6 13.414 -7.245 -6.023 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.941 -6.791 -6.857 1.00 0.00 H new ATOM 0 HD2 LYS A 6 13.002 -8.184 -8.858 1.00 0.00 H new ATOM 0 HD3 LYS A 6 13.950 -8.919 -7.580 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.022 -8.685 -7.050 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.476 -9.788 -8.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.384 -10.911 -6.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.976 -10.918 -6.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.536 -9.849 -5.551 1.00 0.00 H new ATOM 106 N VAL A 7 16.170 -3.621 -6.830 1.00 0.00 N ATOM 107 CA VAL A 7 17.238 -2.788 -7.369 1.00 0.00 C ATOM 108 C VAL A 7 18.004 -3.517 -8.467 1.00 0.00 C ATOM 109 O VAL A 7 18.259 -4.718 -8.368 1.00 0.00 O ATOM 110 CB VAL A 7 18.226 -2.360 -6.267 1.00 0.00 C ATOM 111 CG1 VAL A 7 19.404 -1.608 -6.868 1.00 0.00 C ATOM 112 CG2 VAL A 7 17.520 -1.511 -5.220 1.00 0.00 C ATOM 0 H VAL A 7 16.340 -3.968 -5.886 1.00 0.00 H new ATOM 0 HA VAL A 7 16.765 -1.900 -7.789 1.00 0.00 H new ATOM 0 HB VAL A 7 18.609 -3.256 -5.778 1.00 0.00 H new ATOM 0 HG11 VAL A 7 20.091 -1.314 -6.074 1.00 0.00 H new ATOM 0 HG12 VAL A 7 19.923 -2.252 -7.577 1.00 0.00 H new ATOM 0 HG13 VAL A 7 19.043 -0.718 -7.384 1.00 0.00 H new ATOM 0 HG21 VAL A 7 18.232 -1.217 -4.449 1.00 0.00 H new ATOM 0 HG22 VAL A 7 17.108 -0.619 -5.692 1.00 0.00 H new ATOM 0 HG23 VAL A 7 16.713 -2.088 -4.768 1.00 0.00 H new ATOM 122 N TYR A 8 18.369 -2.785 -9.513 1.00 0.00 N ATOM 123 CA TYR A 8 19.105 -3.362 -10.632 1.00 0.00 C ATOM 124 C TYR A 8 20.515 -2.786 -10.712 1.00 0.00 C ATOM 125 O TYR A 8 20.781 -1.876 -11.496 1.00 0.00 O ATOM 126 CB TYR A 8 18.362 -3.107 -11.944 1.00 0.00 C ATOM 127 CG TYR A 8 18.819 -3.992 -13.081 1.00 0.00 C ATOM 128 CD1 TYR A 8 19.104 -5.335 -12.870 1.00 0.00 C ATOM 129 CD2 TYR A 8 18.968 -3.485 -14.366 1.00 0.00 C ATOM 130 CE1 TYR A 8 19.523 -6.148 -13.905 1.00 0.00 C ATOM 131 CE2 TYR A 8 19.385 -4.291 -15.408 1.00 0.00 C ATOM 132 CZ TYR A 8 19.661 -5.621 -15.173 1.00 0.00 C ATOM 133 OH TYR A 8 20.078 -6.427 -16.208 1.00 0.00 O ATOM 0 H TYR A 8 18.167 -1.790 -9.610 1.00 0.00 H new ATOM 0 HA TYR A 8 19.181 -4.437 -10.468 1.00 0.00 H new ATOM 0 HB2 TYR A 8 17.295 -3.259 -11.783 1.00 0.00 H new ATOM 0 HB3 TYR A 8 18.496 -2.064 -12.231 1.00 0.00 H new ATOM 0 HD1 TYR A 8 18.996 -5.751 -11.879 1.00 0.00 H new ATOM 0 HD2 TYR A 8 18.754 -2.443 -14.554 1.00 0.00 H new ATOM 0 HE1 TYR A 8 19.741 -7.190 -13.723 1.00 0.00 H new ATOM 0 HE2 TYR A 8 19.494 -3.881 -16.401 1.00 0.00 H new ATOM 0 HH TYR A 8 20.122 -5.902 -17.034 1.00 0.00 H new ATOM 143 N GLU A 9 21.415 -3.325 -9.894 1.00 0.00 N ATOM 144 CA GLU A 9 22.798 -2.865 -9.872 1.00 0.00 C ATOM 145 C GLU A 9 23.445 -3.020 -11.246 1.00 0.00 C ATOM 146 O GLU A 9 24.460 -2.390 -11.540 1.00 0.00 O ATOM 147 CB GLU A 9 23.601 -3.642 -8.827 1.00 0.00 C ATOM 148 CG GLU A 9 22.950 -3.667 -7.455 1.00 0.00 C ATOM 149 CD GLU A 9 23.863 -4.238 -6.387 1.00 0.00 C ATOM 150 OE1 GLU A 9 24.266 -5.413 -6.518 1.00 0.00 O ATOM 151 OE2 GLU A 9 24.174 -3.511 -5.420 1.00 0.00 O ATOM 0 H GLU A 9 21.211 -4.080 -9.239 1.00 0.00 H new ATOM 0 HA GLU A 9 22.798 -1.808 -9.607 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.738 -4.666 -9.174 1.00 0.00 H new ATOM 0 HB3 GLU A 9 24.593 -3.200 -8.741 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.660 -2.654 -7.176 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.036 -4.259 -7.501 1.00 0.00 H new ATOM 158 N ASN A 10 22.849 -3.864 -12.082 1.00 0.00 N ATOM 159 CA ASN A 10 23.367 -4.103 -13.424 1.00 0.00 C ATOM 160 C ASN A 10 22.788 -3.100 -14.418 1.00 0.00 C ATOM 161 O ASN A 10 22.300 -3.478 -15.483 1.00 0.00 O ATOM 162 CB ASN A 10 23.040 -5.529 -13.873 1.00 0.00 C ATOM 163 CG ASN A 10 24.033 -6.544 -13.339 1.00 0.00 C ATOM 164 OD1 ASN A 10 24.291 -6.492 -12.038 1.00 0.00 O flip ATOM 165 ND2 ASN A 10 24.561 -7.366 -14.089 1.00 0.00 N flip ATOM 0 H ASN A 10 22.008 -4.393 -11.854 1.00 0.00 H new ATOM 0 HA ASN A 10 24.449 -3.977 -13.396 1.00 0.00 H new ATOM 0 HB2 ASN A 10 22.038 -5.793 -13.536 1.00 0.00 H new ATOM 0 HB3 ASN A 10 23.031 -5.571 -14.962 1.00 0.00 H new ATOM 0 HD21 ASN A 10 24.333 -7.370 -15.083 1.00 0.00 H new ATOM 0 HD22 ASN A 10 25.226 -8.043 -13.716 1.00 0.00 H new ATOM 172 N TYR A 11 22.847 -1.822 -14.062 1.00 0.00 N ATOM 173 CA TYR A 11 22.328 -0.765 -14.921 1.00 0.00 C ATOM 174 C TYR A 11 23.116 0.528 -14.732 1.00 0.00 C ATOM 175 O TYR A 11 23.501 0.894 -13.621 1.00 0.00 O ATOM 176 CB TYR A 11 20.847 -0.520 -14.625 1.00 0.00 C ATOM 177 CG TYR A 11 20.009 -0.306 -15.865 1.00 0.00 C ATOM 178 CD1 TYR A 11 19.944 -1.276 -16.859 1.00 0.00 C ATOM 179 CD2 TYR A 11 19.283 0.864 -16.044 1.00 0.00 C ATOM 180 CE1 TYR A 11 19.180 -1.085 -17.994 1.00 0.00 C ATOM 181 CE2 TYR A 11 18.516 1.063 -17.176 1.00 0.00 C ATOM 182 CZ TYR A 11 18.468 0.086 -18.148 1.00 0.00 C ATOM 183 OH TYR A 11 17.705 0.281 -19.277 1.00 0.00 O ATOM 0 H TYR A 11 23.249 -1.493 -13.184 1.00 0.00 H new ATOM 0 HA TYR A 11 22.437 -1.087 -15.957 1.00 0.00 H new ATOM 0 HB2 TYR A 11 20.450 -1.371 -14.071 1.00 0.00 H new ATOM 0 HB3 TYR A 11 20.754 0.353 -13.979 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.500 -2.194 -16.742 1.00 0.00 H new ATOM 0 HD2 TYR A 11 19.318 1.632 -15.285 1.00 0.00 H new ATOM 0 HE1 TYR A 11 19.141 -1.849 -18.757 1.00 0.00 H new ATOM 0 HE2 TYR A 11 17.957 1.979 -17.299 1.00 0.00 H new ATOM 0 HH TYR A 11 16.802 0.560 -19.017 1.00 0.00 H new ATOM 193 N PRO A 12 23.362 1.237 -15.843 1.00 0.00 N ATOM 194 CA PRO A 12 24.106 2.501 -15.827 1.00 0.00 C ATOM 195 C PRO A 12 23.320 3.627 -15.164 1.00 0.00 C ATOM 196 O PRO A 12 22.193 3.927 -15.559 1.00 0.00 O ATOM 197 CB PRO A 12 24.324 2.803 -17.312 1.00 0.00 C ATOM 198 CG PRO A 12 23.212 2.098 -18.009 1.00 0.00 C ATOM 199 CD PRO A 12 22.934 0.861 -17.201 1.00 0.00 C ATOM 0 HA PRO A 12 25.030 2.423 -15.254 1.00 0.00 H new ATOM 0 HB2 PRO A 12 24.296 3.875 -17.506 1.00 0.00 H new ATOM 0 HB3 PRO A 12 25.295 2.443 -17.651 1.00 0.00 H new ATOM 0 HG2 PRO A 12 22.327 2.731 -18.070 1.00 0.00 H new ATOM 0 HG3 PRO A 12 23.492 1.842 -19.031 1.00 0.00 H new ATOM 0 HD2 PRO A 12 21.878 0.591 -17.229 1.00 0.00 H new ATOM 0 HD3 PRO A 12 23.492 0.003 -17.575 1.00 0.00 H new ATOM 207 N VAL A 13 23.922 4.248 -14.155 1.00 0.00 N ATOM 208 CA VAL A 13 23.279 5.343 -13.439 1.00 0.00 C ATOM 209 C VAL A 13 22.972 6.507 -14.374 1.00 0.00 C ATOM 210 O VAL A 13 22.149 7.367 -14.062 1.00 0.00 O ATOM 211 CB VAL A 13 24.159 5.849 -12.280 1.00 0.00 C ATOM 212 CG1 VAL A 13 24.619 4.688 -11.412 1.00 0.00 C ATOM 213 CG2 VAL A 13 25.350 6.629 -12.817 1.00 0.00 C ATOM 0 H VAL A 13 24.854 4.011 -13.815 1.00 0.00 H new ATOM 0 HA VAL A 13 22.346 4.951 -13.034 1.00 0.00 H new ATOM 0 HB VAL A 13 23.564 6.520 -11.661 1.00 0.00 H new ATOM 0 HG11 VAL A 13 25.239 5.065 -10.599 1.00 0.00 H new ATOM 0 HG12 VAL A 13 23.750 4.176 -10.998 1.00 0.00 H new ATOM 0 HG13 VAL A 13 25.198 3.989 -12.016 1.00 0.00 H new ATOM 0 HG21 VAL A 13 25.961 6.979 -11.985 1.00 0.00 H new ATOM 0 HG22 VAL A 13 25.948 5.983 -13.460 1.00 0.00 H new ATOM 0 HG23 VAL A 13 24.995 7.485 -13.392 1.00 0.00 H new ATOM 223 N SER A 14 23.639 6.527 -15.524 1.00 0.00 N ATOM 224 CA SER A 14 23.440 7.587 -16.505 1.00 0.00 C ATOM 225 C SER A 14 22.034 7.525 -17.095 1.00 0.00 C ATOM 226 O SER A 14 21.305 8.517 -17.100 1.00 0.00 O ATOM 227 CB SER A 14 24.479 7.479 -17.622 1.00 0.00 C ATOM 228 OG SER A 14 25.292 8.638 -17.677 1.00 0.00 O ATOM 0 H SER A 14 24.322 5.821 -15.799 1.00 0.00 H new ATOM 0 HA SER A 14 23.560 8.544 -15.998 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.103 6.601 -17.458 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.976 7.338 -18.579 1.00 0.00 H new ATOM 0 HG SER A 14 25.949 8.543 -18.398 1.00 0.00 H new ATOM 234 N LYS A 15 21.660 6.351 -17.592 1.00 0.00 N ATOM 235 CA LYS A 15 20.341 6.155 -18.184 1.00 0.00 C ATOM 236 C LYS A 15 19.240 6.466 -17.175 1.00 0.00 C ATOM 237 O LYS A 15 18.133 6.852 -17.549 1.00 0.00 O ATOM 238 CB LYS A 15 20.194 4.718 -18.688 1.00 0.00 C ATOM 239 CG LYS A 15 20.454 4.566 -20.177 1.00 0.00 C ATOM 240 CD LYS A 15 20.036 3.194 -20.678 1.00 0.00 C ATOM 241 CE LYS A 15 21.239 2.365 -21.102 1.00 0.00 C ATOM 242 NZ LYS A 15 20.837 1.026 -21.615 1.00 0.00 N ATOM 0 H LYS A 15 22.252 5.520 -17.597 1.00 0.00 H new ATOM 0 HA LYS A 15 20.243 6.841 -19.026 1.00 0.00 H new ATOM 0 HB2 LYS A 15 20.885 4.077 -18.140 1.00 0.00 H new ATOM 0 HB3 LYS A 15 19.187 4.365 -18.466 1.00 0.00 H new ATOM 0 HG2 LYS A 15 19.908 5.336 -20.723 1.00 0.00 H new ATOM 0 HG3 LYS A 15 21.514 4.721 -20.380 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.490 2.670 -19.894 1.00 0.00 H new ATOM 0 HD3 LYS A 15 19.354 3.306 -21.521 1.00 0.00 H new ATOM 0 HE2 LYS A 15 21.793 2.898 -21.874 1.00 0.00 H new ATOM 0 HE3 LYS A 15 21.912 2.242 -20.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 21.685 0.492 -21.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 20.330 0.507 -20.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 20.215 1.143 -22.440 1.00 0.00 H new ATOM 256 N CYS A 16 19.553 6.298 -15.894 1.00 0.00 N ATOM 257 CA CYS A 16 18.591 6.561 -14.831 1.00 0.00 C ATOM 258 C CYS A 16 18.341 8.059 -14.683 1.00 0.00 C ATOM 259 O CYS A 16 17.220 8.487 -14.410 1.00 0.00 O ATOM 260 CB CYS A 16 19.092 5.983 -13.506 1.00 0.00 C ATOM 261 SG CYS A 16 18.468 4.311 -13.141 1.00 0.00 S ATOM 0 H CYS A 16 20.466 5.981 -15.567 1.00 0.00 H new ATOM 0 HA CYS A 16 17.651 6.078 -15.098 1.00 0.00 H new ATOM 0 HB2 CYS A 16 20.182 5.957 -13.522 1.00 0.00 H new ATOM 0 HB3 CYS A 16 18.801 6.653 -12.697 1.00 0.00 H new ATOM 266 N GLN A 17 19.394 8.850 -14.865 1.00 0.00 N ATOM 267 CA GLN A 17 19.289 10.300 -14.750 1.00 0.00 C ATOM 268 C GLN A 17 18.673 10.902 -16.009 1.00 0.00 C ATOM 269 O GLN A 17 18.259 12.062 -16.017 1.00 0.00 O ATOM 270 CB GLN A 17 20.667 10.914 -14.498 1.00 0.00 C ATOM 271 CG GLN A 17 21.266 10.533 -13.154 1.00 0.00 C ATOM 272 CD GLN A 17 20.823 11.454 -12.035 1.00 0.00 C ATOM 273 OE1 GLN A 17 19.739 12.037 -12.088 1.00 0.00 O ATOM 274 NE2 GLN A 17 21.660 11.591 -11.014 1.00 0.00 N ATOM 0 H GLN A 17 20.329 8.511 -15.093 1.00 0.00 H new ATOM 0 HA GLN A 17 18.639 10.526 -13.905 1.00 0.00 H new ATOM 0 HB2 GLN A 17 21.346 10.600 -15.291 1.00 0.00 H new ATOM 0 HB3 GLN A 17 20.588 12.000 -14.557 1.00 0.00 H new ATOM 0 HG2 GLN A 17 20.981 9.509 -12.911 1.00 0.00 H new ATOM 0 HG3 GLN A 17 22.353 10.553 -13.227 1.00 0.00 H new ATOM 0 HE21 GLN A 17 22.548 11.089 -11.012 1.00 0.00 H new ATOM 0 HE22 GLN A 17 21.415 12.198 -10.232 1.00 0.00 H new ATOM 283 N LEU A 18 18.615 10.107 -17.072 1.00 0.00 N ATOM 284 CA LEU A 18 18.050 10.561 -18.337 1.00 0.00 C ATOM 285 C LEU A 18 16.542 10.758 -18.221 1.00 0.00 C ATOM 286 O LEU A 18 15.762 9.861 -18.542 1.00 0.00 O ATOM 287 CB LEU A 18 18.360 9.556 -19.447 1.00 0.00 C ATOM 288 CG LEU A 18 19.580 9.869 -20.315 1.00 0.00 C ATOM 289 CD1 LEU A 18 20.106 8.602 -20.973 1.00 0.00 C ATOM 290 CD2 LEU A 18 19.233 10.913 -21.366 1.00 0.00 C ATOM 0 H LEU A 18 18.953 9.145 -17.082 1.00 0.00 H new ATOM 0 HA LEU A 18 18.505 11.520 -18.586 1.00 0.00 H new ATOM 0 HB2 LEU A 18 18.505 8.576 -18.992 1.00 0.00 H new ATOM 0 HB3 LEU A 18 17.487 9.481 -20.096 1.00 0.00 H new ATOM 0 HG LEU A 18 20.364 10.274 -19.674 1.00 0.00 H new ATOM 0 HD11 LEU A 18 20.974 8.844 -21.587 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.394 7.885 -20.204 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.328 8.168 -21.601 1.00 0.00 H new ATOM 0 HD21 LEU A 18 20.113 11.123 -21.974 1.00 0.00 H new ATOM 0 HD22 LEU A 18 18.433 10.536 -22.003 1.00 0.00 H new ATOM 0 HD23 LEU A 18 18.904 11.829 -20.875 1.00 0.00 H new ATOM 302 N ARG A 19 16.138 11.938 -17.760 1.00 0.00 N ATOM 303 CA ARG A 19 14.723 12.253 -17.603 1.00 0.00 C ATOM 304 C ARG A 19 14.015 12.267 -18.954 1.00 0.00 C ATOM 305 O ARG A 19 12.806 12.052 -19.034 1.00 0.00 O ATOM 306 CB ARG A 19 14.555 13.607 -16.912 1.00 0.00 C ATOM 307 CG ARG A 19 13.839 13.524 -15.574 1.00 0.00 C ATOM 308 CD ARG A 19 12.345 13.300 -15.754 1.00 0.00 C ATOM 309 NE ARG A 19 11.599 13.569 -14.528 1.00 0.00 N ATOM 310 CZ ARG A 19 10.376 13.108 -14.296 1.00 0.00 C ATOM 311 NH1 ARG A 19 9.763 12.358 -15.202 1.00 0.00 N ATOM 312 NH2 ARG A 19 9.762 13.396 -13.155 1.00 0.00 N ATOM 0 H ARG A 19 16.770 12.691 -17.489 1.00 0.00 H new ATOM 0 HA ARG A 19 14.270 11.478 -16.984 1.00 0.00 H new ATOM 0 HB2 ARG A 19 15.538 14.053 -16.761 1.00 0.00 H new ATOM 0 HB3 ARG A 19 14.000 14.275 -17.571 1.00 0.00 H new ATOM 0 HG2 ARG A 19 14.261 12.711 -14.984 1.00 0.00 H new ATOM 0 HG3 ARG A 19 14.005 14.444 -15.014 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.976 13.944 -16.552 1.00 0.00 H new ATOM 0 HD3 ARG A 19 12.168 12.271 -16.068 1.00 0.00 H new ATOM 0 HE ARG A 19 12.042 14.143 -13.810 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.231 12.134 -16.080 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.823 12.005 -15.021 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.230 13.972 -12.455 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.822 13.041 -12.978 1.00 0.00 H new ATOM 326 N ILE A 20 14.777 12.522 -20.013 1.00 0.00 N ATOM 327 CA ILE A 20 14.223 12.564 -21.360 1.00 0.00 C ATOM 328 C ILE A 20 13.999 11.158 -21.906 1.00 0.00 C ATOM 329 O ILE A 20 13.101 10.931 -22.716 1.00 0.00 O ATOM 330 CB ILE A 20 15.143 13.337 -22.323 1.00 0.00 C ATOM 331 CG1 ILE A 20 15.617 14.639 -21.676 1.00 0.00 C ATOM 332 CG2 ILE A 20 14.420 13.622 -23.632 1.00 0.00 C ATOM 333 CD1 ILE A 20 16.524 15.461 -22.565 1.00 0.00 C ATOM 0 H ILE A 20 15.780 12.703 -19.963 1.00 0.00 H new ATOM 0 HA ILE A 20 13.266 13.081 -21.292 1.00 0.00 H new ATOM 0 HB ILE A 20 16.017 12.722 -22.539 1.00 0.00 H new ATOM 0 HG12 ILE A 20 14.748 15.238 -21.405 1.00 0.00 H new ATOM 0 HG13 ILE A 20 16.144 14.405 -20.751 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.083 14.169 -24.302 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.128 12.681 -24.099 1.00 0.00 H new ATOM 0 HG23 ILE A 20 13.531 14.220 -23.434 1.00 0.00 H new ATOM 0 HD11 ILE A 20 16.821 16.370 -22.041 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.412 14.880 -22.816 1.00 0.00 H new ATOM 0 HD13 ILE A 20 15.994 15.726 -23.480 1.00 0.00 H new ATOM 345 N ALA A 21 14.822 10.216 -21.456 1.00 0.00 N ATOM 346 CA ALA A 21 14.712 8.831 -21.896 1.00 0.00 C ATOM 347 C ALA A 21 15.090 7.868 -20.777 1.00 0.00 C ATOM 348 O ALA A 21 16.216 7.374 -20.724 1.00 0.00 O ATOM 349 CB ALA A 21 15.588 8.595 -23.117 1.00 0.00 C ATOM 0 H ALA A 21 15.572 10.387 -20.787 1.00 0.00 H new ATOM 0 HA ALA A 21 13.673 8.642 -22.166 1.00 0.00 H new ATOM 0 HB1 ALA A 21 15.496 7.557 -23.435 1.00 0.00 H new ATOM 0 HB2 ALA A 21 15.269 9.252 -23.926 1.00 0.00 H new ATOM 0 HB3 ALA A 21 16.627 8.807 -22.866 1.00 0.00 H new ATOM 355 N ASN A 22 14.142 7.605 -19.882 1.00 0.00 N ATOM 356 CA ASN A 22 14.378 6.701 -18.762 1.00 0.00 C ATOM 357 C ASN A 22 14.305 5.245 -19.214 1.00 0.00 C ATOM 358 O ASN A 22 13.257 4.608 -19.119 1.00 0.00 O ATOM 359 CB ASN A 22 13.355 6.954 -17.653 1.00 0.00 C ATOM 360 CG ASN A 22 13.928 6.704 -16.271 1.00 0.00 C ATOM 361 OD1 ASN A 22 13.062 6.359 -15.325 1.00 0.00 O flip ATOM 362 ND2 ASN A 22 15.135 6.820 -16.057 1.00 0.00 N flip ATOM 0 H ASN A 22 13.204 8.005 -19.911 1.00 0.00 H new ATOM 0 HA ASN A 22 15.379 6.893 -18.376 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.001 7.983 -17.716 1.00 0.00 H new ATOM 0 HB3 ASN A 22 12.489 6.310 -17.807 1.00 0.00 H new ATOM 0 HD21 ASN A 22 15.764 7.087 -16.814 1.00 0.00 H new ATOM 0 HD22 ASN A 22 15.506 6.649 -15.122 1.00 0.00 H new ATOM 369 N GLN A 23 15.427 4.727 -19.704 1.00 0.00 N ATOM 370 CA GLN A 23 15.490 3.347 -20.170 1.00 0.00 C ATOM 371 C GLN A 23 15.338 2.372 -19.007 1.00 0.00 C ATOM 372 O GLN A 23 15.176 1.168 -19.209 1.00 0.00 O ATOM 373 CB GLN A 23 16.812 3.091 -20.895 1.00 0.00 C ATOM 374 CG GLN A 23 16.691 3.126 -22.410 1.00 0.00 C ATOM 375 CD GLN A 23 15.722 4.186 -22.894 1.00 0.00 C ATOM 376 OE1 GLN A 23 16.017 5.381 -22.847 1.00 0.00 O ATOM 377 NE2 GLN A 23 14.558 3.754 -23.364 1.00 0.00 N ATOM 0 H GLN A 23 16.304 5.242 -19.788 1.00 0.00 H new ATOM 0 HA GLN A 23 14.666 3.187 -20.865 1.00 0.00 H new ATOM 0 HB2 GLN A 23 17.540 3.838 -20.580 1.00 0.00 H new ATOM 0 HB3 GLN A 23 17.201 2.119 -20.592 1.00 0.00 H new ATOM 0 HG2 GLN A 23 17.673 3.311 -22.845 1.00 0.00 H new ATOM 0 HG3 GLN A 23 16.363 2.150 -22.767 1.00 0.00 H new ATOM 0 HE21 GLN A 23 14.356 2.755 -23.384 1.00 0.00 H new ATOM 0 HE22 GLN A 23 13.866 4.422 -23.705 1.00 0.00 H new ATOM 386 N CYS A 24 15.391 2.900 -17.788 1.00 0.00 N ATOM 387 CA CYS A 24 15.260 2.077 -16.592 1.00 0.00 C ATOM 388 C CYS A 24 13.861 1.476 -16.496 1.00 0.00 C ATOM 389 O CYS A 24 13.697 0.257 -16.493 1.00 0.00 O ATOM 390 CB CYS A 24 15.557 2.907 -15.341 1.00 0.00 C ATOM 391 SG CYS A 24 15.049 2.112 -13.783 1.00 0.00 S ATOM 0 H CYS A 24 15.524 3.894 -17.603 1.00 0.00 H new ATOM 0 HA CYS A 24 15.982 1.264 -16.660 1.00 0.00 H new ATOM 0 HB2 CYS A 24 16.627 3.112 -15.300 1.00 0.00 H new ATOM 0 HB3 CYS A 24 15.051 3.869 -15.428 1.00 0.00 H new ATOM 396 N ASN A 25 12.855 2.341 -16.417 1.00 0.00 N ATOM 397 CA ASN A 25 11.469 1.896 -16.320 1.00 0.00 C ATOM 398 C ASN A 25 11.113 0.971 -17.480 1.00 0.00 C ATOM 399 O ASN A 25 10.381 -0.004 -17.307 1.00 0.00 O ATOM 400 CB ASN A 25 10.525 3.100 -16.305 1.00 0.00 C ATOM 401 CG ASN A 25 10.945 4.151 -15.296 1.00 0.00 C ATOM 402 OD1 ASN A 25 11.872 3.941 -14.514 1.00 0.00 O ATOM 403 ND2 ASN A 25 10.261 5.289 -15.309 1.00 0.00 N ATOM 0 H ASN A 25 12.973 3.354 -16.418 1.00 0.00 H new ATOM 0 HA ASN A 25 11.355 1.342 -15.388 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.494 3.546 -17.299 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.514 2.763 -16.075 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.497 6.033 -14.653 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.500 5.419 -15.975 1.00 0.00 H new ATOM 410 N TYR A 26 11.636 1.282 -18.660 1.00 0.00 N ATOM 411 CA TYR A 26 11.373 0.480 -19.849 1.00 0.00 C ATOM 412 C TYR A 26 12.115 -0.851 -19.784 1.00 0.00 C ATOM 413 O TYR A 26 11.588 -1.888 -20.186 1.00 0.00 O ATOM 414 CB TYR A 26 11.784 1.246 -21.108 1.00 0.00 C ATOM 415 CG TYR A 26 10.792 1.124 -22.242 1.00 0.00 C ATOM 416 CD1 TYR A 26 10.198 -0.095 -22.543 1.00 0.00 C ATOM 417 CD2 TYR A 26 10.449 2.228 -23.013 1.00 0.00 C ATOM 418 CE1 TYR A 26 9.291 -0.211 -23.579 1.00 0.00 C ATOM 419 CE2 TYR A 26 9.543 2.122 -24.049 1.00 0.00 C ATOM 420 CZ TYR A 26 8.966 0.900 -24.329 1.00 0.00 C ATOM 421 OH TYR A 26 8.064 0.790 -25.362 1.00 0.00 O ATOM 0 H TYR A 26 12.245 2.084 -18.819 1.00 0.00 H new ATOM 0 HA TYR A 26 10.303 0.276 -19.889 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.909 2.299 -20.858 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.754 0.881 -21.445 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.449 -0.967 -21.957 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.899 3.186 -22.798 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.839 -1.167 -23.800 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.287 2.991 -24.637 1.00 0.00 H new ATOM 0 HH TYR A 26 7.946 1.665 -25.788 1.00 0.00 H new ATOM 431 N ASP A 27 13.341 -0.812 -19.274 1.00 0.00 N ATOM 432 CA ASP A 27 14.157 -2.015 -19.153 1.00 0.00 C ATOM 433 C ASP A 27 13.566 -2.972 -18.123 1.00 0.00 C ATOM 434 O ASP A 27 13.525 -4.184 -18.337 1.00 0.00 O ATOM 435 CB ASP A 27 15.590 -1.648 -18.764 1.00 0.00 C ATOM 436 CG ASP A 27 16.340 -2.815 -18.151 1.00 0.00 C ATOM 437 OD1 ASP A 27 16.712 -3.740 -18.902 1.00 0.00 O ATOM 438 OD2 ASP A 27 16.553 -2.802 -16.920 1.00 0.00 O ATOM 0 H ASP A 27 13.792 0.039 -18.938 1.00 0.00 H new ATOM 0 HA ASP A 27 14.168 -2.515 -20.121 1.00 0.00 H new ATOM 0 HB2 ASP A 27 16.125 -1.299 -19.647 1.00 0.00 H new ATOM 0 HB3 ASP A 27 15.570 -0.820 -18.056 1.00 0.00 H new ATOM 443 N CYS A 28 13.109 -2.420 -17.004 1.00 0.00 N ATOM 444 CA CYS A 28 12.521 -3.223 -15.939 1.00 0.00 C ATOM 445 C CYS A 28 11.398 -4.103 -16.478 1.00 0.00 C ATOM 446 O CYS A 28 11.451 -5.329 -16.376 1.00 0.00 O ATOM 447 CB CYS A 28 11.987 -2.320 -14.826 1.00 0.00 C ATOM 448 SG CYS A 28 13.275 -1.665 -13.716 1.00 0.00 S ATOM 0 H CYS A 28 13.135 -1.419 -16.811 1.00 0.00 H new ATOM 0 HA CYS A 28 13.300 -3.868 -15.532 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.452 -1.484 -15.277 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.263 -2.880 -14.234 1.00 0.00 H new ATOM 453 N LYS A 29 10.381 -3.469 -17.052 1.00 0.00 N ATOM 454 CA LYS A 29 9.244 -4.193 -17.609 1.00 0.00 C ATOM 455 C LYS A 29 9.678 -5.069 -18.780 1.00 0.00 C ATOM 456 O LYS A 29 9.080 -6.114 -19.042 1.00 0.00 O ATOM 457 CB LYS A 29 8.163 -3.211 -18.067 1.00 0.00 C ATOM 458 CG LYS A 29 7.782 -2.190 -17.009 1.00 0.00 C ATOM 459 CD LYS A 29 7.207 -0.929 -17.632 1.00 0.00 C ATOM 460 CE LYS A 29 5.755 -1.121 -18.040 1.00 0.00 C ATOM 461 NZ LYS A 29 4.840 -0.233 -17.270 1.00 0.00 N ATOM 0 H LYS A 29 10.321 -2.455 -17.144 1.00 0.00 H new ATOM 0 HA LYS A 29 8.836 -4.835 -16.828 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.513 -2.687 -18.956 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.274 -3.771 -18.356 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.051 -2.626 -16.328 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.660 -1.936 -16.415 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.281 -0.105 -16.922 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.798 -0.651 -18.505 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.647 -0.917 -19.105 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.468 -2.161 -17.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.912 -0.202 -17.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.729 -0.603 -16.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.240 0.726 -17.229 1.00 0.00 H new ATOM 475 N LEU A 30 10.721 -4.638 -19.481 1.00 0.00 N ATOM 476 CA LEU A 30 11.236 -5.385 -20.623 1.00 0.00 C ATOM 477 C LEU A 30 11.530 -6.832 -20.240 1.00 0.00 C ATOM 478 O LEU A 30 11.047 -7.765 -20.883 1.00 0.00 O ATOM 479 CB LEU A 30 12.505 -4.721 -21.161 1.00 0.00 C ATOM 480 CG LEU A 30 12.475 -4.312 -22.635 1.00 0.00 C ATOM 481 CD1 LEU A 30 12.529 -2.799 -22.770 1.00 0.00 C ATOM 482 CD2 LEU A 30 13.627 -4.959 -23.391 1.00 0.00 C ATOM 0 H LEU A 30 11.226 -3.775 -19.279 1.00 0.00 H new ATOM 0 HA LEU A 30 10.473 -5.382 -21.401 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.708 -3.833 -20.562 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.340 -5.405 -21.011 1.00 0.00 H new ATOM 0 HG LEU A 30 11.539 -4.661 -23.071 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.507 -2.527 -23.825 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.671 -2.358 -22.263 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.448 -2.426 -22.318 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.590 -4.657 -24.438 1.00 0.00 H new ATOM 0 HD22 LEU A 30 14.573 -4.640 -22.954 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.543 -6.044 -23.323 1.00 0.00 H new ATOM 494 N ASP A 31 12.322 -7.012 -19.189 1.00 0.00 N ATOM 495 CA ASP A 31 12.677 -8.345 -18.718 1.00 0.00 C ATOM 496 C ASP A 31 11.997 -8.651 -17.388 1.00 0.00 C ATOM 497 O ASP A 31 11.110 -9.502 -17.312 1.00 0.00 O ATOM 498 CB ASP A 31 14.194 -8.470 -18.570 1.00 0.00 C ATOM 499 CG ASP A 31 14.822 -9.271 -19.693 1.00 0.00 C ATOM 500 OD1 ASP A 31 14.956 -8.726 -20.809 1.00 0.00 O ATOM 501 OD2 ASP A 31 15.181 -10.444 -19.456 1.00 0.00 O ATOM 0 H ASP A 31 12.731 -6.251 -18.647 1.00 0.00 H new ATOM 0 HA ASP A 31 12.331 -9.068 -19.457 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.637 -7.474 -18.546 1.00 0.00 H new ATOM 0 HB3 ASP A 31 14.425 -8.944 -17.616 1.00 0.00 H new ATOM 506 N LYS A 32 12.418 -7.952 -16.339 1.00 0.00 N ATOM 507 CA LYS A 32 11.850 -8.148 -15.010 1.00 0.00 C ATOM 508 C LYS A 32 10.326 -8.125 -15.061 1.00 0.00 C ATOM 509 O LYS A 32 9.658 -8.769 -14.252 1.00 0.00 O ATOM 510 CB LYS A 32 12.356 -7.066 -14.053 1.00 0.00 C ATOM 511 CG LYS A 32 13.862 -6.872 -14.095 1.00 0.00 C ATOM 512 CD LYS A 32 14.432 -6.635 -12.706 1.00 0.00 C ATOM 513 CE LYS A 32 15.930 -6.380 -12.756 1.00 0.00 C ATOM 514 NZ LYS A 32 16.485 -6.073 -11.408 1.00 0.00 N ATOM 0 H LYS A 32 13.151 -7.244 -16.384 1.00 0.00 H new ATOM 0 HA LYS A 32 12.169 -9.125 -14.646 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.870 -6.121 -14.296 1.00 0.00 H new ATOM 0 HB3 LYS A 32 12.060 -7.325 -13.036 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.331 -7.751 -14.537 1.00 0.00 H new ATOM 0 HG3 LYS A 32 14.103 -6.025 -14.738 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.932 -5.783 -12.247 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.230 -7.501 -12.076 1.00 0.00 H new ATOM 0 HE2 LYS A 32 16.434 -7.255 -13.166 1.00 0.00 H new ATOM 0 HE3 LYS A 32 16.135 -5.549 -13.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 17.397 -5.585 -11.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.822 -5.462 -10.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.624 -6.958 -10.880 1.00 0.00 H new ATOM 528 N HIS A 33 9.782 -7.380 -16.018 1.00 0.00 N ATOM 529 CA HIS A 33 8.335 -7.275 -16.176 1.00 0.00 C ATOM 530 C HIS A 33 7.704 -6.602 -14.961 1.00 0.00 C ATOM 531 O HIS A 33 6.573 -6.910 -14.587 1.00 0.00 O ATOM 532 CB HIS A 33 7.722 -8.661 -16.382 1.00 0.00 C ATOM 533 CG HIS A 33 6.538 -8.661 -17.299 1.00 0.00 C ATOM 534 ND1 HIS A 33 6.609 -8.273 -18.620 1.00 0.00 N ATOM 535 CD2 HIS A 33 5.248 -9.007 -17.078 1.00 0.00 C ATOM 536 CE1 HIS A 33 5.413 -8.379 -19.172 1.00 0.00 C ATOM 537 NE2 HIS A 33 4.569 -8.823 -18.258 1.00 0.00 N ATOM 0 H HIS A 33 10.321 -6.840 -16.696 1.00 0.00 H new ATOM 0 HA HIS A 33 8.133 -6.662 -17.055 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.483 -9.330 -16.784 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.422 -9.064 -15.415 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.830 -9.362 -16.147 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.167 -8.143 -20.197 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.575 -9.000 -18.404 1.00 0.00 H new ATOM 545 N ALA A 34 8.443 -5.682 -14.350 1.00 0.00 N ATOM 546 CA ALA A 34 7.954 -4.964 -13.179 1.00 0.00 C ATOM 547 C ALA A 34 6.652 -4.233 -13.487 1.00 0.00 C ATOM 548 O ALA A 34 6.091 -4.375 -14.574 1.00 0.00 O ATOM 549 CB ALA A 34 9.008 -3.984 -12.684 1.00 0.00 C ATOM 0 H ALA A 34 9.382 -5.416 -14.646 1.00 0.00 H new ATOM 0 HA ALA A 34 7.753 -5.693 -12.394 1.00 0.00 H new ATOM 0 HB1 ALA A 34 8.630 -3.454 -11.809 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.913 -4.528 -12.416 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.236 -3.266 -13.472 1.00 0.00 H new ATOM 555 N ARG A 35 6.175 -3.452 -12.523 1.00 0.00 N ATOM 556 CA ARG A 35 4.937 -2.700 -12.691 1.00 0.00 C ATOM 557 C ARG A 35 5.172 -1.446 -13.528 1.00 0.00 C ATOM 558 O ARG A 35 4.543 -1.256 -14.569 1.00 0.00 O ATOM 559 CB ARG A 35 4.361 -2.315 -11.327 1.00 0.00 C ATOM 560 CG ARG A 35 4.616 -3.351 -10.244 1.00 0.00 C ATOM 561 CD ARG A 35 4.219 -4.745 -10.702 1.00 0.00 C ATOM 562 NE ARG A 35 5.371 -5.639 -10.796 1.00 0.00 N ATOM 563 CZ ARG A 35 5.338 -6.818 -11.407 1.00 0.00 C ATOM 564 NH1 ARG A 35 4.219 -7.243 -11.976 1.00 0.00 N ATOM 565 NH2 ARG A 35 6.428 -7.574 -11.451 1.00 0.00 N ATOM 0 H ARG A 35 6.627 -3.324 -11.618 1.00 0.00 H new ATOM 0 HA ARG A 35 4.223 -3.336 -13.214 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.791 -1.363 -11.016 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.286 -2.162 -11.426 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.672 -3.343 -9.973 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.054 -3.088 -9.348 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.492 -5.162 -10.005 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.729 -4.682 -11.674 1.00 0.00 H new ATOM 0 HE ARG A 35 6.248 -5.341 -10.369 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.380 -6.664 -11.946 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.197 -8.149 -12.444 1.00 0.00 H new ATOM 0 HH21 ARG A 35 7.291 -7.250 -11.016 1.00 0.00 H new ATOM 0 HH22 ARG A 35 6.402 -8.479 -11.920 1.00 0.00 H new ATOM 579 N SER A 36 6.081 -0.594 -13.066 1.00 0.00 N ATOM 580 CA SER A 36 6.395 0.644 -13.770 1.00 0.00 C ATOM 581 C SER A 36 7.904 0.847 -13.865 1.00 0.00 C ATOM 582 O SER A 36 8.442 1.099 -14.942 1.00 0.00 O ATOM 583 CB SER A 36 5.752 1.837 -13.059 1.00 0.00 C ATOM 584 OG SER A 36 5.261 1.466 -11.783 1.00 0.00 O ATOM 0 H SER A 36 6.613 -0.738 -12.208 1.00 0.00 H new ATOM 0 HA SER A 36 5.991 0.571 -14.780 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.484 2.638 -12.952 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.936 2.230 -13.666 1.00 0.00 H new ATOM 0 HG SER A 36 4.857 2.246 -11.349 1.00 0.00 H new ATOM 590 N GLY A 37 8.583 0.735 -12.727 1.00 0.00 N ATOM 591 CA GLY A 37 10.023 0.909 -12.702 1.00 0.00 C ATOM 592 C GLY A 37 10.429 2.352 -12.473 1.00 0.00 C ATOM 593 O GLY A 37 9.815 3.269 -13.016 1.00 0.00 O ATOM 0 H GLY A 37 8.161 0.527 -11.822 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.448 0.286 -11.915 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.444 0.562 -13.645 1.00 0.00 H new ATOM 597 N GLU A 38 11.466 2.552 -11.665 1.00 0.00 N ATOM 598 CA GLU A 38 11.950 3.894 -11.363 1.00 0.00 C ATOM 599 C GLU A 38 13.396 3.854 -10.876 1.00 0.00 C ATOM 600 O GLU A 38 13.919 2.792 -10.535 1.00 0.00 O ATOM 601 CB GLU A 38 11.063 4.556 -10.307 1.00 0.00 C ATOM 602 CG GLU A 38 9.830 5.232 -10.884 1.00 0.00 C ATOM 603 CD GLU A 38 8.572 4.406 -10.699 1.00 0.00 C ATOM 604 OE1 GLU A 38 8.692 3.190 -10.445 1.00 0.00 O ATOM 605 OE2 GLU A 38 7.467 4.978 -10.809 1.00 0.00 O ATOM 0 H GLU A 38 11.986 1.803 -11.209 1.00 0.00 H new ATOM 0 HA GLU A 38 11.909 4.481 -12.280 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.749 3.803 -9.584 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.651 5.295 -9.762 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.696 6.203 -10.407 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.986 5.417 -11.947 1.00 0.00 H new ATOM 612 N CYS A 39 14.037 5.017 -10.847 1.00 0.00 N ATOM 613 CA CYS A 39 15.422 5.117 -10.404 1.00 0.00 C ATOM 614 C CYS A 39 15.528 5.959 -9.136 1.00 0.00 C ATOM 615 O CYS A 39 14.868 6.991 -9.005 1.00 0.00 O ATOM 616 CB CYS A 39 16.290 5.726 -11.507 1.00 0.00 C ATOM 617 SG CYS A 39 16.389 4.713 -13.018 1.00 0.00 S ATOM 0 H CYS A 39 13.619 5.905 -11.125 1.00 0.00 H new ATOM 0 HA CYS A 39 15.780 4.111 -10.183 1.00 0.00 H new ATOM 0 HB2 CYS A 39 15.894 6.708 -11.766 1.00 0.00 H new ATOM 0 HB3 CYS A 39 17.297 5.880 -11.119 1.00 0.00 H new ATOM 622 N PHE A 40 16.363 5.512 -8.203 1.00 0.00 N ATOM 623 CA PHE A 40 16.555 6.224 -6.945 1.00 0.00 C ATOM 624 C PHE A 40 17.969 6.013 -6.411 1.00 0.00 C ATOM 625 O PHE A 40 18.664 5.081 -6.816 1.00 0.00 O ATOM 626 CB PHE A 40 15.532 5.756 -5.908 1.00 0.00 C ATOM 627 CG PHE A 40 14.107 5.983 -6.327 1.00 0.00 C ATOM 628 CD1 PHE A 40 13.525 7.234 -6.200 1.00 0.00 C ATOM 629 CD2 PHE A 40 13.350 4.946 -6.848 1.00 0.00 C ATOM 630 CE1 PHE A 40 12.215 7.447 -6.584 1.00 0.00 C ATOM 631 CE2 PHE A 40 12.039 5.154 -7.234 1.00 0.00 C ATOM 632 CZ PHE A 40 11.471 6.405 -7.101 1.00 0.00 C ATOM 0 H PHE A 40 16.917 4.660 -8.295 1.00 0.00 H new ATOM 0 HA PHE A 40 16.411 7.288 -7.133 1.00 0.00 H new ATOM 0 HB2 PHE A 40 15.681 4.693 -5.716 1.00 0.00 H new ATOM 0 HB3 PHE A 40 15.714 6.278 -4.969 1.00 0.00 H new ATOM 0 HD1 PHE A 40 14.102 8.052 -5.796 1.00 0.00 H new ATOM 0 HD2 PHE A 40 13.789 3.965 -6.954 1.00 0.00 H new ATOM 0 HE1 PHE A 40 11.774 8.427 -6.480 1.00 0.00 H new ATOM 0 HE2 PHE A 40 11.459 4.338 -7.640 1.00 0.00 H new ATOM 0 HZ PHE A 40 10.446 6.569 -7.401 1.00 0.00 H new ATOM 642 N TYR A 41 18.388 6.885 -5.501 1.00 0.00 N ATOM 643 CA TYR A 41 19.719 6.797 -4.914 1.00 0.00 C ATOM 644 C TYR A 41 19.763 5.737 -3.819 1.00 0.00 C ATOM 645 O TYR A 41 18.745 5.424 -3.201 1.00 0.00 O ATOM 646 CB TYR A 41 20.139 8.153 -4.344 1.00 0.00 C ATOM 647 CG TYR A 41 20.516 9.165 -5.402 1.00 0.00 C ATOM 648 CD1 TYR A 41 19.562 10.011 -5.954 1.00 0.00 C ATOM 649 CD2 TYR A 41 21.827 9.275 -5.850 1.00 0.00 C ATOM 650 CE1 TYR A 41 19.902 10.936 -6.922 1.00 0.00 C ATOM 651 CE2 TYR A 41 22.176 10.199 -6.816 1.00 0.00 C ATOM 652 CZ TYR A 41 21.211 11.026 -7.349 1.00 0.00 C ATOM 653 OH TYR A 41 21.554 11.948 -8.312 1.00 0.00 O ATOM 0 H TYR A 41 17.825 7.661 -5.154 1.00 0.00 H new ATOM 0 HA TYR A 41 20.416 6.509 -5.701 1.00 0.00 H new ATOM 0 HB2 TYR A 41 19.322 8.554 -3.744 1.00 0.00 H new ATOM 0 HB3 TYR A 41 20.986 8.009 -3.673 1.00 0.00 H new ATOM 0 HD1 TYR A 41 18.537 9.944 -5.621 1.00 0.00 H new ATOM 0 HD2 TYR A 41 22.586 8.627 -5.436 1.00 0.00 H new ATOM 0 HE1 TYR A 41 19.148 11.585 -7.342 1.00 0.00 H new ATOM 0 HE2 TYR A 41 23.200 10.273 -7.152 1.00 0.00 H new ATOM 0 HH TYR A 41 22.514 11.883 -8.500 1.00 0.00 H new ATOM 663 N ASP A 42 20.949 5.187 -3.583 1.00 0.00 N ATOM 664 CA ASP A 42 21.128 4.162 -2.561 1.00 0.00 C ATOM 665 C ASP A 42 21.671 4.770 -1.272 1.00 0.00 C ATOM 666 O ASP A 42 21.712 5.990 -1.119 1.00 0.00 O ATOM 667 CB ASP A 42 22.074 3.071 -3.063 1.00 0.00 C ATOM 668 CG ASP A 42 21.673 1.690 -2.581 1.00 0.00 C ATOM 669 OD1 ASP A 42 20.633 1.178 -3.045 1.00 0.00 O ATOM 670 OD2 ASP A 42 22.400 1.122 -1.739 1.00 0.00 O ATOM 0 H ASP A 42 21.801 5.434 -4.086 1.00 0.00 H new ATOM 0 HA ASP A 42 20.155 3.719 -2.351 1.00 0.00 H new ATOM 0 HB2 ASP A 42 22.090 3.082 -4.153 1.00 0.00 H new ATOM 0 HB3 ASP A 42 23.087 3.290 -2.727 1.00 0.00 H new ATOM 675 N GLU A 43 22.085 3.910 -0.346 1.00 0.00 N ATOM 676 CA GLU A 43 22.624 4.363 0.931 1.00 0.00 C ATOM 677 C GLU A 43 23.949 5.093 0.734 1.00 0.00 C ATOM 678 O GLU A 43 24.342 5.924 1.554 1.00 0.00 O ATOM 679 CB GLU A 43 22.818 3.177 1.877 1.00 0.00 C ATOM 680 CG GLU A 43 21.602 2.272 1.976 1.00 0.00 C ATOM 681 CD GLU A 43 21.795 1.142 2.969 1.00 0.00 C ATOM 682 OE1 GLU A 43 22.924 0.988 3.480 1.00 0.00 O ATOM 683 OE2 GLU A 43 20.818 0.411 3.234 1.00 0.00 O ATOM 0 H GLU A 43 22.057 2.896 -0.456 1.00 0.00 H new ATOM 0 HA GLU A 43 21.909 5.057 1.372 1.00 0.00 H new ATOM 0 HB2 GLU A 43 23.671 2.589 1.539 1.00 0.00 H new ATOM 0 HB3 GLU A 43 23.063 3.552 2.871 1.00 0.00 H new ATOM 0 HG2 GLU A 43 20.736 2.865 2.270 1.00 0.00 H new ATOM 0 HG3 GLU A 43 21.384 1.854 0.993 1.00 0.00 H new ATOM 690 N LYS A 44 24.635 4.777 -0.359 1.00 0.00 N ATOM 691 CA LYS A 44 25.916 5.402 -0.667 1.00 0.00 C ATOM 692 C LYS A 44 25.752 6.489 -1.724 1.00 0.00 C ATOM 693 O LYS A 44 26.710 6.856 -2.405 1.00 0.00 O ATOM 694 CB LYS A 44 26.916 4.351 -1.152 1.00 0.00 C ATOM 695 CG LYS A 44 27.748 3.741 -0.037 1.00 0.00 C ATOM 696 CD LYS A 44 29.198 4.190 -0.113 1.00 0.00 C ATOM 697 CE LYS A 44 29.740 4.558 1.260 1.00 0.00 C ATOM 698 NZ LYS A 44 30.367 3.390 1.939 1.00 0.00 N ATOM 0 H LYS A 44 24.325 4.091 -1.047 1.00 0.00 H new ATOM 0 HA LYS A 44 26.295 5.862 0.245 1.00 0.00 H new ATOM 0 HB2 LYS A 44 26.375 3.557 -1.666 1.00 0.00 H new ATOM 0 HB3 LYS A 44 27.583 4.807 -1.884 1.00 0.00 H new ATOM 0 HG2 LYS A 44 27.328 4.025 0.928 1.00 0.00 H new ATOM 0 HG3 LYS A 44 27.699 2.654 -0.098 1.00 0.00 H new ATOM 0 HD2 LYS A 44 29.805 3.393 -0.543 1.00 0.00 H new ATOM 0 HD3 LYS A 44 29.280 5.048 -0.780 1.00 0.00 H new ATOM 0 HE2 LYS A 44 30.475 5.357 1.158 1.00 0.00 H new ATOM 0 HE3 LYS A 44 28.930 4.946 1.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 30.724 3.681 2.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 29.660 2.637 2.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 31.156 3.035 1.362 1.00 0.00 H new ATOM 712 N ARG A 45 24.532 7.001 -1.855 1.00 0.00 N ATOM 713 CA ARG A 45 24.243 8.047 -2.829 1.00 0.00 C ATOM 714 C ARG A 45 24.459 7.539 -4.252 1.00 0.00 C ATOM 715 O ARG A 45 24.948 8.267 -5.114 1.00 0.00 O ATOM 716 CB ARG A 45 25.126 9.270 -2.574 1.00 0.00 C ATOM 717 CG ARG A 45 25.093 9.754 -1.133 1.00 0.00 C ATOM 718 CD ARG A 45 24.364 11.083 -1.008 1.00 0.00 C ATOM 719 NE ARG A 45 24.963 11.942 0.010 1.00 0.00 N ATOM 720 CZ ARG A 45 26.105 12.598 -0.162 1.00 0.00 C ATOM 721 NH1 ARG A 45 26.768 12.495 -1.305 1.00 0.00 N ATOM 722 NH2 ARG A 45 26.586 13.361 0.812 1.00 0.00 N ATOM 0 H ARG A 45 23.728 6.708 -1.299 1.00 0.00 H new ATOM 0 HA ARG A 45 23.197 8.333 -2.718 1.00 0.00 H new ATOM 0 HB2 ARG A 45 26.154 9.028 -2.844 1.00 0.00 H new ATOM 0 HB3 ARG A 45 24.807 10.081 -3.228 1.00 0.00 H new ATOM 0 HG2 ARG A 45 24.601 9.008 -0.509 1.00 0.00 H new ATOM 0 HG3 ARG A 45 26.112 9.860 -0.760 1.00 0.00 H new ATOM 0 HD2 ARG A 45 24.378 11.596 -1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 45 23.318 10.901 -0.759 1.00 0.00 H new ATOM 0 HE ARG A 45 24.478 12.044 0.902 1.00 0.00 H new ATOM 0 HH11 ARG A 45 26.402 11.910 -2.056 1.00 0.00 H new ATOM 0 HH12 ARG A 45 27.645 13.000 -1.433 1.00 0.00 H new ATOM 0 HH21 ARG A 45 26.079 13.444 1.693 1.00 0.00 H new ATOM 0 HH22 ARG A 45 27.463 13.865 0.679 1.00 0.00 H new ATOM 736 N ASN A 46 24.091 6.284 -4.489 1.00 0.00 N ATOM 737 CA ASN A 46 24.245 5.678 -5.807 1.00 0.00 C ATOM 738 C ASN A 46 22.887 5.456 -6.466 1.00 0.00 C ATOM 739 O ASN A 46 22.081 4.651 -5.997 1.00 0.00 O ATOM 740 CB ASN A 46 24.994 4.348 -5.695 1.00 0.00 C ATOM 741 CG ASN A 46 26.166 4.423 -4.736 1.00 0.00 C ATOM 742 OD1 ASN A 46 26.793 5.472 -4.585 1.00 0.00 O ATOM 743 ND2 ASN A 46 26.467 3.308 -4.081 1.00 0.00 N ATOM 0 H ASN A 46 23.684 5.667 -3.786 1.00 0.00 H new ATOM 0 HA ASN A 46 24.823 6.362 -6.429 1.00 0.00 H new ATOM 0 HB2 ASN A 46 24.304 3.573 -5.361 1.00 0.00 H new ATOM 0 HB3 ASN A 46 25.353 4.052 -6.681 1.00 0.00 H new ATOM 0 HD21 ASN A 46 27.245 3.298 -3.422 1.00 0.00 H new ATOM 0 HD22 ASN A 46 25.920 2.461 -4.237 1.00 0.00 H new ATOM 750 N LEU A 47 22.641 6.174 -7.556 1.00 0.00 N ATOM 751 CA LEU A 47 21.381 6.056 -8.281 1.00 0.00 C ATOM 752 C LEU A 47 21.315 4.739 -9.048 1.00 0.00 C ATOM 753 O LEU A 47 22.117 4.495 -9.949 1.00 0.00 O ATOM 754 CB LEU A 47 21.213 7.231 -9.247 1.00 0.00 C ATOM 755 CG LEU A 47 19.928 8.046 -9.095 1.00 0.00 C ATOM 756 CD1 LEU A 47 19.969 9.277 -9.987 1.00 0.00 C ATOM 757 CD2 LEU A 47 18.712 7.191 -9.419 1.00 0.00 C ATOM 0 H LEU A 47 23.297 6.844 -7.957 1.00 0.00 H new ATOM 0 HA LEU A 47 20.569 6.073 -7.554 1.00 0.00 H new ATOM 0 HB2 LEU A 47 22.062 7.903 -9.122 1.00 0.00 H new ATOM 0 HB3 LEU A 47 21.258 6.847 -10.266 1.00 0.00 H new ATOM 0 HG LEU A 47 19.850 8.375 -8.059 1.00 0.00 H new ATOM 0 HD11 LEU A 47 19.047 9.845 -9.866 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.818 9.900 -9.708 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.071 8.969 -11.028 1.00 0.00 H new ATOM 0 HD21 LEU A 47 17.807 7.788 -9.305 1.00 0.00 H new ATOM 0 HD22 LEU A 47 18.783 6.831 -10.446 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.674 6.340 -8.738 1.00 0.00 H new ATOM 769 N GLN A 48 20.354 3.896 -8.685 1.00 0.00 N ATOM 770 CA GLN A 48 20.184 2.605 -9.341 1.00 0.00 C ATOM 771 C GLN A 48 18.776 2.465 -9.909 1.00 0.00 C ATOM 772 O GLN A 48 17.869 3.213 -9.543 1.00 0.00 O ATOM 773 CB GLN A 48 20.465 1.468 -8.356 1.00 0.00 C ATOM 774 CG GLN A 48 21.945 1.243 -8.094 1.00 0.00 C ATOM 775 CD GLN A 48 22.206 0.581 -6.755 1.00 0.00 C ATOM 776 OE1 GLN A 48 22.910 -0.426 -6.674 1.00 0.00 O ATOM 777 NE2 GLN A 48 21.639 1.145 -5.695 1.00 0.00 N ATOM 0 H GLN A 48 19.682 4.083 -7.941 1.00 0.00 H new ATOM 0 HA GLN A 48 20.896 2.547 -10.164 1.00 0.00 H new ATOM 0 HB2 GLN A 48 19.966 1.685 -7.411 1.00 0.00 H new ATOM 0 HB3 GLN A 48 20.029 0.547 -8.743 1.00 0.00 H new ATOM 0 HG2 GLN A 48 22.361 0.623 -8.889 1.00 0.00 H new ATOM 0 HG3 GLN A 48 22.466 2.200 -8.130 1.00 0.00 H new ATOM 0 HE21 GLN A 48 21.063 1.979 -5.808 1.00 0.00 H new ATOM 0 HE22 GLN A 48 21.779 0.744 -4.768 1.00 0.00 H new ATOM 786 N CYS A 49 18.599 1.501 -10.807 1.00 0.00 N ATOM 787 CA CYS A 49 17.301 1.263 -11.428 1.00 0.00 C ATOM 788 C CYS A 49 16.459 0.313 -10.580 1.00 0.00 C ATOM 789 O CYS A 49 16.526 -0.906 -10.743 1.00 0.00 O ATOM 790 CB CYS A 49 17.483 0.684 -12.833 1.00 0.00 C ATOM 791 SG CYS A 49 15.920 0.302 -13.687 1.00 0.00 S ATOM 0 H CYS A 49 19.338 0.872 -11.121 1.00 0.00 H new ATOM 0 HA CYS A 49 16.780 2.218 -11.500 1.00 0.00 H new ATOM 0 HB2 CYS A 49 18.050 1.393 -13.436 1.00 0.00 H new ATOM 0 HB3 CYS A 49 18.079 -0.226 -12.765 1.00 0.00 H new ATOM 796 N ILE A 50 15.667 0.880 -9.676 1.00 0.00 N ATOM 797 CA ILE A 50 14.812 0.085 -8.805 1.00 0.00 C ATOM 798 C ILE A 50 13.477 -0.221 -9.475 1.00 0.00 C ATOM 799 O ILE A 50 12.705 0.686 -9.790 1.00 0.00 O ATOM 800 CB ILE A 50 14.549 0.802 -7.467 1.00 0.00 C ATOM 801 CG1 ILE A 50 15.820 0.824 -6.616 1.00 0.00 C ATOM 802 CG2 ILE A 50 13.414 0.122 -6.716 1.00 0.00 C ATOM 803 CD1 ILE A 50 16.230 2.212 -6.177 1.00 0.00 C ATOM 0 H ILE A 50 15.600 1.887 -9.528 1.00 0.00 H new ATOM 0 HA ILE A 50 15.341 -0.848 -8.611 1.00 0.00 H new ATOM 0 HB ILE A 50 14.256 1.831 -7.675 1.00 0.00 H new ATOM 0 HG12 ILE A 50 15.667 0.203 -5.733 1.00 0.00 H new ATOM 0 HG13 ILE A 50 16.635 0.376 -7.184 1.00 0.00 H new ATOM 0 HG21 ILE A 50 13.240 0.640 -5.773 1.00 0.00 H new ATOM 0 HG22 ILE A 50 12.507 0.154 -7.320 1.00 0.00 H new ATOM 0 HG23 ILE A 50 13.680 -0.916 -6.516 1.00 0.00 H new ATOM 0 HD11 ILE A 50 17.138 2.151 -5.578 1.00 0.00 H new ATOM 0 HD12 ILE A 50 16.415 2.831 -7.055 1.00 0.00 H new ATOM 0 HD13 ILE A 50 15.432 2.656 -5.582 1.00 0.00 H new ATOM 815 N CYS A 51 13.209 -1.505 -9.690 1.00 0.00 N ATOM 816 CA CYS A 51 11.967 -1.932 -10.322 1.00 0.00 C ATOM 817 C CYS A 51 10.906 -2.254 -9.273 1.00 0.00 C ATOM 818 O CYS A 51 11.222 -2.478 -8.105 1.00 0.00 O ATOM 819 CB CYS A 51 12.215 -3.157 -11.205 1.00 0.00 C ATOM 820 SG CYS A 51 13.663 -3.003 -12.300 1.00 0.00 S ATOM 0 H CYS A 51 13.836 -2.268 -9.435 1.00 0.00 H new ATOM 0 HA CYS A 51 11.603 -1.113 -10.942 1.00 0.00 H new ATOM 0 HB2 CYS A 51 12.347 -4.031 -10.567 1.00 0.00 H new ATOM 0 HB3 CYS A 51 11.330 -3.338 -11.814 1.00 0.00 H new ATOM 825 N ASP A 52 9.648 -2.276 -9.700 1.00 0.00 N ATOM 826 CA ASP A 52 8.540 -2.572 -8.799 1.00 0.00 C ATOM 827 C ASP A 52 8.038 -3.997 -9.006 1.00 0.00 C ATOM 828 O ASP A 52 7.703 -4.393 -10.123 1.00 0.00 O ATOM 829 CB ASP A 52 7.398 -1.578 -9.018 1.00 0.00 C ATOM 830 CG ASP A 52 6.352 -1.649 -7.923 1.00 0.00 C ATOM 831 OD1 ASP A 52 5.903 -2.770 -7.603 1.00 0.00 O ATOM 832 OD2 ASP A 52 5.981 -0.584 -7.387 1.00 0.00 O ATOM 0 H ASP A 52 9.370 -2.092 -10.664 1.00 0.00 H new ATOM 0 HA ASP A 52 8.901 -2.479 -7.775 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.804 -0.567 -9.064 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.927 -1.777 -9.980 1.00 0.00 H new ATOM 837 N TYR A 53 7.988 -4.764 -7.923 1.00 0.00 N ATOM 838 CA TYR A 53 7.530 -6.147 -7.986 1.00 0.00 C ATOM 839 C TYR A 53 6.370 -6.381 -7.022 1.00 0.00 C ATOM 840 O TYR A 53 6.557 -6.428 -5.806 1.00 0.00 O ATOM 841 CB TYR A 53 8.679 -7.103 -7.660 1.00 0.00 C ATOM 842 CG TYR A 53 9.347 -7.687 -8.884 1.00 0.00 C ATOM 843 CD1 TYR A 53 10.406 -7.032 -9.500 1.00 0.00 C ATOM 844 CD2 TYR A 53 8.918 -8.892 -9.425 1.00 0.00 C ATOM 845 CE1 TYR A 53 11.019 -7.561 -10.619 1.00 0.00 C ATOM 846 CE2 TYR A 53 9.525 -9.430 -10.543 1.00 0.00 C ATOM 847 CZ TYR A 53 10.575 -8.761 -11.137 1.00 0.00 C ATOM 848 OH TYR A 53 11.183 -9.292 -12.252 1.00 0.00 O ATOM 0 H TYR A 53 8.259 -4.452 -6.991 1.00 0.00 H new ATOM 0 HA TYR A 53 7.181 -6.341 -9.000 1.00 0.00 H new ATOM 0 HB2 TYR A 53 9.425 -6.573 -7.068 1.00 0.00 H new ATOM 0 HB3 TYR A 53 8.300 -7.916 -7.041 1.00 0.00 H new ATOM 0 HD1 TYR A 53 10.756 -6.093 -9.097 1.00 0.00 H new ATOM 0 HD2 TYR A 53 8.095 -9.418 -8.963 1.00 0.00 H new ATOM 0 HE1 TYR A 53 11.841 -7.039 -11.086 1.00 0.00 H new ATOM 0 HE2 TYR A 53 9.180 -10.369 -10.950 1.00 0.00 H new ATOM 0 HH TYR A 53 10.511 -9.449 -12.947 1.00 0.00 H new ATOM 858 N CYS A 54 5.171 -6.527 -7.575 1.00 0.00 N ATOM 859 CA CYS A 54 3.979 -6.757 -6.768 1.00 0.00 C ATOM 860 C CYS A 54 2.752 -6.958 -7.653 1.00 0.00 C ATOM 861 O CYS A 54 2.330 -8.087 -7.898 1.00 0.00 O ATOM 862 CB CYS A 54 3.748 -5.581 -5.817 1.00 0.00 C ATOM 863 SG CYS A 54 4.169 -5.935 -4.080 1.00 0.00 S ATOM 0 H CYS A 54 4.999 -6.490 -8.580 1.00 0.00 H new ATOM 0 HA CYS A 54 4.136 -7.664 -6.184 1.00 0.00 H new ATOM 0 HB2 CYS A 54 4.340 -4.731 -6.157 1.00 0.00 H new ATOM 0 HB3 CYS A 54 2.701 -5.283 -5.872 1.00 0.00 H new ATOM 868 N GLU A 55 2.186 -5.853 -8.130 1.00 0.00 N ATOM 869 CA GLU A 55 1.008 -5.909 -8.988 1.00 0.00 C ATOM 870 C GLU A 55 -0.177 -6.521 -8.246 1.00 0.00 C ATOM 871 O GLU A 55 -0.001 -7.267 -7.282 1.00 0.00 O ATOM 872 CB GLU A 55 1.307 -6.720 -10.250 1.00 0.00 C ATOM 873 CG GLU A 55 0.962 -5.990 -11.538 1.00 0.00 C ATOM 874 CD GLU A 55 0.413 -6.917 -12.605 1.00 0.00 C ATOM 875 OE1 GLU A 55 1.184 -7.758 -13.115 1.00 0.00 O ATOM 876 OE2 GLU A 55 -0.787 -6.803 -12.930 1.00 0.00 O ATOM 0 H GLU A 55 2.524 -4.910 -7.937 1.00 0.00 H new ATOM 0 HA GLU A 55 0.749 -4.889 -9.273 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.365 -6.981 -10.262 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.749 -7.655 -10.212 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.228 -5.212 -11.325 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.853 -5.492 -11.919 1.00 0.00 H new ATOM 883 N TYR A 56 -1.382 -6.199 -8.701 1.00 0.00 N ATOM 884 CA TYR A 56 -2.597 -6.714 -8.079 1.00 0.00 C ATOM 885 C TYR A 56 -3.550 -7.276 -9.129 1.00 0.00 C ATOM 886 O TYR A 56 -3.842 -8.471 -9.140 1.00 0.00 O ATOM 887 CB TYR A 56 -3.293 -5.611 -7.281 1.00 0.00 C ATOM 888 CG TYR A 56 -4.652 -6.012 -6.753 1.00 0.00 C ATOM 889 CD1 TYR A 56 -4.776 -6.734 -5.573 1.00 0.00 C ATOM 890 CD2 TYR A 56 -5.813 -5.667 -7.434 1.00 0.00 C ATOM 891 CE1 TYR A 56 -6.015 -7.103 -5.087 1.00 0.00 C ATOM 892 CE2 TYR A 56 -7.057 -6.030 -6.956 1.00 0.00 C ATOM 893 CZ TYR A 56 -7.153 -6.749 -5.782 1.00 0.00 C ATOM 894 OH TYR A 56 -8.390 -7.113 -5.301 1.00 0.00 O ATOM 0 H TYR A 56 -1.544 -5.584 -9.498 1.00 0.00 H new ATOM 0 HA TYR A 56 -2.315 -7.520 -7.402 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -2.657 -5.324 -6.443 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -3.404 -4.731 -7.914 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -3.887 -7.012 -5.026 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -5.741 -5.105 -8.353 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -6.093 -7.665 -4.168 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -7.949 -5.753 -7.498 1.00 0.00 H new ATOM 0 HH TYR A 56 -9.086 -6.785 -5.908 1.00 0.00 H new TER 904 TYR A 56