USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 434 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 7 GLN : amide:sc= -1.2 X(o=-1,f=-0.89) USER MOD Set 1.2: A 8 SER OG : rot -20:sc= 0.202 USER MOD Set 2.1: A 5 ASN : amide:sc= 0.111 K(o=1.1,f=-11!) USER MOD Set 2.2: A 13 THR OG1 : rot 34:sc= 0.939 USER MOD Set 3.1: A 4 HIS : no HE2:sc= -1.75 X(o=-3.4,f=-3.3) USER MOD Set 3.2: A 61 ASN : amide:sc= -1.63 K(o=-3.4,f=-14!) USER MOD Single : A 1 LEU N :NH3+ 138:sc= 0.0232 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -3.17 K(o=-3.2,f=-18!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0892 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0566 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.11 K(o=-0.11,f=-2.1!) USER MOD Single : A 23 ASN : amide:sc= -0.981 K(o=-0.98,f=-2.6!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.000811) USER MOD Single : A 32 ASN : amide:sc= -0.0738 K(o=-0.074,f=-2.5) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 7:sc= 1.19 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.734 K(o=-0.73,f=-3.8!) USER MOD Single : A 56 THR OG1 : rot -48:sc= 0.764 USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.0204 USER MOD Single : A 62 ASN : amide:sc= -0.166 K(o=-0.17,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.728 14.853 1.035 1.00 0.00 N ATOM 2 CA LEU A 1 0.577 13.685 0.127 1.00 0.00 C ATOM 3 C LEU A 1 -0.668 12.876 0.473 1.00 0.00 C ATOM 4 O LEU A 1 -1.040 12.760 1.642 1.00 0.00 O ATOM 5 CB LEU A 1 1.826 12.810 0.248 1.00 0.00 C ATOM 6 CG LEU A 1 1.798 11.523 -0.578 1.00 0.00 C ATOM 7 CD1 LEU A 1 3.182 11.205 -1.121 1.00 0.00 C ATOM 8 CD2 LEU A 1 1.274 10.366 0.258 1.00 0.00 C ATOM 0 H1 LEU A 1 1.726 14.952 1.311 1.00 0.00 H new ATOM 0 H2 LEU A 1 0.417 15.716 0.545 1.00 0.00 H new ATOM 0 H3 LEU A 1 0.147 14.709 1.885 1.00 0.00 H new ATOM 0 HA LEU A 1 0.464 14.040 -0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.693 13.398 -0.053 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.967 12.548 1.297 1.00 0.00 H new ATOM 0 HG LEU A 1 1.125 11.671 -1.422 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.141 10.286 -1.706 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.521 12.024 -1.755 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.878 11.077 -0.292 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.261 9.458 -0.345 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.922 10.218 1.122 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.263 10.591 0.597 1.00 0.00 H new ATOM 22 N GLU A 2 -1.309 12.318 -0.548 1.00 0.00 N ATOM 23 CA GLU A 2 -2.513 11.519 -0.350 1.00 0.00 C ATOM 24 C GLU A 2 -2.394 10.172 -1.057 1.00 0.00 C ATOM 25 O GLU A 2 -1.559 9.997 -1.943 1.00 0.00 O ATOM 26 CB GLU A 2 -3.742 12.270 -0.865 1.00 0.00 C ATOM 27 CG GLU A 2 -3.935 13.635 -0.222 1.00 0.00 C ATOM 28 CD GLU A 2 -5.307 13.797 0.402 1.00 0.00 C ATOM 29 OE1 GLU A 2 -6.309 13.513 -0.286 1.00 0.00 O ATOM 30 OE2 GLU A 2 -5.378 14.207 1.580 1.00 0.00 O ATOM 0 H GLU A 2 -1.015 12.404 -1.521 1.00 0.00 H new ATOM 0 HA GLU A 2 -2.627 11.341 0.719 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -3.655 12.395 -1.944 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -4.630 11.664 -0.685 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -3.172 13.783 0.543 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -3.788 14.411 -0.974 1.00 0.00 H new ATOM 37 N CYS A 3 -3.237 9.224 -0.657 1.00 0.00 N ATOM 38 CA CYS A 3 -3.227 7.893 -1.251 1.00 0.00 C ATOM 39 C CYS A 3 -4.548 7.174 -0.997 1.00 0.00 C ATOM 40 O CYS A 3 -5.308 7.547 -0.104 1.00 0.00 O ATOM 41 CB CYS A 3 -2.070 7.069 -0.684 1.00 0.00 C ATOM 42 SG CYS A 3 -0.575 7.066 -1.727 1.00 0.00 S ATOM 0 H CYS A 3 -3.935 9.354 0.076 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.094 8.003 -2.327 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.811 7.456 0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.405 6.041 -0.545 1.00 0.00 H new ATOM 47 N HIS A 4 -4.814 6.140 -1.790 1.00 0.00 N ATOM 48 CA HIS A 4 -6.036 5.367 -1.655 1.00 0.00 C ATOM 49 C HIS A 4 -5.922 4.367 -0.509 1.00 0.00 C ATOM 50 O HIS A 4 -5.110 3.442 -0.559 1.00 0.00 O ATOM 51 CB HIS A 4 -6.325 4.636 -2.963 1.00 0.00 C ATOM 52 CG HIS A 4 -6.281 5.525 -4.168 1.00 0.00 C ATOM 53 ND1 HIS A 4 -7.226 6.498 -4.420 1.00 0.00 N ATOM 54 CD2 HIS A 4 -5.399 5.585 -5.193 1.00 0.00 C ATOM 55 CE1 HIS A 4 -6.926 7.117 -5.548 1.00 0.00 C ATOM 56 NE2 HIS A 4 -5.822 6.583 -6.036 1.00 0.00 N ATOM 0 H HIS A 4 -4.194 5.820 -2.534 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.857 6.048 -1.430 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.600 3.832 -3.088 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.309 4.171 -2.900 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -8.030 6.707 -3.828 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.525 4.964 -5.324 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.489 7.923 -5.995 1.00 0.00 H new ATOM 65 N ASN A 5 -6.737 4.559 0.522 1.00 0.00 N ATOM 66 CA ASN A 5 -6.724 3.674 1.682 1.00 0.00 C ATOM 67 C ASN A 5 -7.530 2.401 1.424 1.00 0.00 C ATOM 68 O ASN A 5 -7.478 1.457 2.213 1.00 0.00 O ATOM 69 CB ASN A 5 -7.278 4.401 2.909 1.00 0.00 C ATOM 70 CG ASN A 5 -8.610 5.053 2.645 1.00 0.00 C ATOM 71 OD1 ASN A 5 -9.155 4.970 1.543 1.00 0.00 O ATOM 72 ND2 ASN A 5 -9.141 5.709 3.662 1.00 0.00 N ATOM 0 H ASN A 5 -7.415 5.319 0.579 1.00 0.00 H new ATOM 0 HA ASN A 5 -5.689 3.387 1.868 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.381 3.692 3.731 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -6.564 5.159 3.230 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -10.042 6.175 3.554 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.650 5.749 4.555 1.00 0.00 H new ATOM 79 N GLN A 6 -8.273 2.375 0.319 1.00 0.00 N ATOM 80 CA GLN A 6 -9.083 1.212 -0.028 1.00 0.00 C ATOM 81 C GLN A 6 -8.231 -0.053 -0.072 1.00 0.00 C ATOM 82 O GLN A 6 -7.032 0.003 -0.338 1.00 0.00 O ATOM 83 CB GLN A 6 -9.766 1.420 -1.379 1.00 0.00 C ATOM 84 CG GLN A 6 -11.029 0.593 -1.556 1.00 0.00 C ATOM 85 CD GLN A 6 -10.784 -0.681 -2.342 1.00 0.00 C ATOM 86 OE1 GLN A 6 -10.481 -1.728 -1.769 1.00 0.00 O ATOM 87 NE2 GLN A 6 -10.914 -0.598 -3.660 1.00 0.00 N ATOM 0 H GLN A 6 -8.330 3.144 -0.349 1.00 0.00 H new ATOM 0 HA GLN A 6 -9.844 1.093 0.743 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.014 2.475 -1.493 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.064 1.170 -2.174 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.434 0.339 -0.576 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -11.783 1.192 -2.067 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.167 0.290 -4.093 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.761 -1.423 -4.240 1.00 0.00 H new ATOM 96 N GLN A 7 -8.864 -1.190 0.187 1.00 0.00 N ATOM 97 CA GLN A 7 -8.170 -2.472 0.175 1.00 0.00 C ATOM 98 C GLN A 7 -9.158 -3.623 0.018 1.00 0.00 C ATOM 99 O GLN A 7 -10.270 -3.576 0.546 1.00 0.00 O ATOM 100 CB GLN A 7 -7.360 -2.650 1.460 1.00 0.00 C ATOM 101 CG GLN A 7 -8.179 -2.478 2.726 1.00 0.00 C ATOM 102 CD GLN A 7 -8.736 -3.790 3.245 1.00 0.00 C ATOM 103 OE1 GLN A 7 -7.996 -4.752 3.451 1.00 0.00 O ATOM 104 NE2 GLN A 7 -10.045 -3.835 3.458 1.00 0.00 N ATOM 0 H GLN A 7 -9.858 -1.251 0.408 1.00 0.00 H new ATOM 0 HA GLN A 7 -7.491 -2.481 -0.677 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.910 -3.643 1.461 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.542 -1.930 1.466 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -7.558 -2.021 3.497 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -9.002 -1.790 2.531 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -10.620 -3.013 3.273 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.476 -4.691 3.806 1.00 0.00 H new ATOM 113 N SER A 8 -8.748 -4.654 -0.713 1.00 0.00 N ATOM 114 CA SER A 8 -9.597 -5.817 -0.941 1.00 0.00 C ATOM 115 C SER A 8 -10.928 -5.407 -1.565 1.00 0.00 C ATOM 116 O SER A 8 -11.948 -6.065 -1.363 1.00 0.00 O ATOM 117 CB SER A 8 -9.844 -6.560 0.373 1.00 0.00 C ATOM 118 OG SER A 8 -10.840 -5.913 1.146 1.00 0.00 O ATOM 0 H SER A 8 -7.832 -4.708 -1.158 1.00 0.00 H new ATOM 0 HA SER A 8 -9.081 -6.481 -1.635 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.151 -7.585 0.163 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.916 -6.616 0.943 1.00 0.00 H new ATOM 0 HG SER A 8 -10.938 -4.986 0.844 1.00 0.00 H new ATOM 124 N SER A 9 -10.909 -4.317 -2.325 1.00 0.00 N ATOM 125 CA SER A 9 -12.114 -3.819 -2.979 1.00 0.00 C ATOM 126 C SER A 9 -13.178 -3.444 -1.952 1.00 0.00 C ATOM 127 O SER A 9 -14.372 -3.639 -2.181 1.00 0.00 O ATOM 128 CB SER A 9 -12.666 -4.871 -3.945 1.00 0.00 C ATOM 129 OG SER A 9 -13.043 -4.282 -5.178 1.00 0.00 O ATOM 0 H SER A 9 -10.072 -3.761 -2.503 1.00 0.00 H new ATOM 0 HA SER A 9 -11.849 -2.923 -3.541 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.913 -5.639 -4.120 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.527 -5.366 -3.496 1.00 0.00 H new ATOM 0 HG SER A 9 -13.391 -4.974 -5.778 1.00 0.00 H new ATOM 135 N GLN A 10 -12.738 -2.904 -0.819 1.00 0.00 N ATOM 136 CA GLN A 10 -13.654 -2.501 0.241 1.00 0.00 C ATOM 137 C GLN A 10 -14.146 -1.074 0.024 1.00 0.00 C ATOM 138 O GLN A 10 -13.810 -0.436 -0.974 1.00 0.00 O ATOM 139 CB GLN A 10 -12.969 -2.613 1.604 1.00 0.00 C ATOM 140 CG GLN A 10 -13.095 -3.990 2.234 1.00 0.00 C ATOM 141 CD GLN A 10 -13.838 -3.962 3.556 1.00 0.00 C ATOM 142 OE1 GLN A 10 -13.531 -3.158 4.436 1.00 0.00 O ATOM 143 NE2 GLN A 10 -14.819 -4.844 3.702 1.00 0.00 N ATOM 0 H GLN A 10 -11.753 -2.736 -0.612 1.00 0.00 H new ATOM 0 HA GLN A 10 -14.514 -3.170 0.216 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.913 -2.369 1.492 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.398 -1.873 2.279 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.614 -4.655 1.544 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.100 -4.406 2.390 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -15.039 -5.492 2.946 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -15.353 -4.874 4.571 1.00 0.00 H new ATOM 152 N THR A 11 -14.944 -0.578 0.966 1.00 0.00 N ATOM 153 CA THR A 11 -15.489 0.774 0.886 1.00 0.00 C ATOM 154 C THR A 11 -14.404 1.789 0.520 1.00 0.00 C ATOM 155 O THR A 11 -13.588 2.163 1.361 1.00 0.00 O ATOM 156 CB THR A 11 -16.133 1.161 2.218 1.00 0.00 C ATOM 157 OG1 THR A 11 -16.605 0.013 2.900 1.00 0.00 O ATOM 158 CG2 THR A 11 -17.298 2.116 2.067 1.00 0.00 C ATOM 0 H THR A 11 -15.229 -1.095 1.798 1.00 0.00 H new ATOM 0 HA THR A 11 -16.245 0.785 0.101 1.00 0.00 H new ATOM 0 HB THR A 11 -15.346 1.661 2.783 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.012 0.282 3.750 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.708 2.349 3.050 1.00 0.00 H new ATOM 0 HG22 THR A 11 -16.956 3.034 1.590 1.00 0.00 H new ATOM 0 HG23 THR A 11 -18.070 1.654 1.452 1.00 0.00 H new ATOM 166 N PRO A 12 -14.380 2.249 -0.745 1.00 0.00 N ATOM 167 CA PRO A 12 -13.386 3.223 -1.211 1.00 0.00 C ATOM 168 C PRO A 12 -13.414 4.513 -0.401 1.00 0.00 C ATOM 169 O PRO A 12 -14.477 4.985 0.000 1.00 0.00 O ATOM 170 CB PRO A 12 -13.796 3.495 -2.662 1.00 0.00 C ATOM 171 CG PRO A 12 -14.605 2.311 -3.063 1.00 0.00 C ATOM 172 CD PRO A 12 -15.312 1.858 -1.817 1.00 0.00 C ATOM 0 HA PRO A 12 -12.370 2.843 -1.108 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -14.376 4.415 -2.742 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.923 3.612 -3.304 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.318 2.571 -3.845 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.970 1.520 -3.462 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -16.282 2.342 -1.705 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -15.491 0.783 -1.823 1.00 0.00 H new ATOM 180 N THR A 13 -12.234 5.080 -0.164 1.00 0.00 N ATOM 181 CA THR A 13 -12.119 6.318 0.598 1.00 0.00 C ATOM 182 C THR A 13 -10.820 7.042 0.260 1.00 0.00 C ATOM 183 O THR A 13 -10.037 6.579 -0.571 1.00 0.00 O ATOM 184 CB THR A 13 -12.178 6.028 2.099 1.00 0.00 C ATOM 185 OG1 THR A 13 -11.561 4.787 2.394 1.00 0.00 O ATOM 186 CG2 THR A 13 -13.589 5.980 2.644 1.00 0.00 C ATOM 0 H THR A 13 -11.345 4.701 -0.489 1.00 0.00 H new ATOM 0 HA THR A 13 -12.957 6.961 0.328 1.00 0.00 H new ATOM 0 HB THR A 13 -11.650 6.855 2.574 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.808 4.643 1.784 1.00 0.00 H new ATOM 0 HG21 THR A 13 -13.559 5.770 3.713 1.00 0.00 H new ATOM 0 HG22 THR A 13 -14.077 6.940 2.476 1.00 0.00 H new ATOM 0 HG23 THR A 13 -14.149 5.195 2.136 1.00 0.00 H new ATOM 194 N THR A 14 -10.596 8.182 0.906 1.00 0.00 N ATOM 195 CA THR A 14 -9.391 8.970 0.672 1.00 0.00 C ATOM 196 C THR A 14 -8.629 9.201 1.972 1.00 0.00 C ATOM 197 O THR A 14 -9.226 9.309 3.043 1.00 0.00 O ATOM 198 CB THR A 14 -9.751 10.312 0.032 1.00 0.00 C ATOM 199 OG1 THR A 14 -10.781 10.955 0.763 1.00 0.00 O ATOM 200 CG2 THR A 14 -10.216 10.185 -1.402 1.00 0.00 C ATOM 0 H THR A 14 -11.233 8.581 1.596 1.00 0.00 H new ATOM 0 HA THR A 14 -8.749 8.411 -0.008 1.00 0.00 H new ATOM 0 HB THR A 14 -8.831 10.896 0.048 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.996 11.812 0.340 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.455 11.173 -1.796 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.425 9.737 -2.003 1.00 0.00 H new ATOM 0 HG23 THR A 14 -11.104 9.554 -1.442 1.00 0.00 H new ATOM 208 N THR A 15 -7.306 9.275 1.871 1.00 0.00 N ATOM 209 CA THR A 15 -6.460 9.493 3.039 1.00 0.00 C ATOM 210 C THR A 15 -5.210 10.285 2.667 1.00 0.00 C ATOM 211 O THR A 15 -4.844 10.370 1.494 1.00 0.00 O ATOM 212 CB THR A 15 -6.062 8.154 3.663 1.00 0.00 C ATOM 213 OG1 THR A 15 -5.320 8.356 4.852 1.00 0.00 O ATOM 214 CG2 THR A 15 -5.229 7.289 2.742 1.00 0.00 C ATOM 0 H THR A 15 -6.796 9.187 0.992 1.00 0.00 H new ATOM 0 HA THR A 15 -7.030 10.071 3.766 1.00 0.00 H new ATOM 0 HB THR A 15 -7.001 7.639 3.867 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.076 7.488 5.237 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.981 6.355 3.246 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.794 7.073 1.835 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.311 7.815 2.481 1.00 0.00 H new ATOM 222 N GLY A 16 -4.558 10.860 3.672 1.00 0.00 N ATOM 223 CA GLY A 16 -3.360 11.628 3.434 1.00 0.00 C ATOM 224 C GLY A 16 -2.515 11.794 4.682 1.00 0.00 C ATOM 225 O GLY A 16 -2.994 12.287 5.703 1.00 0.00 O ATOM 0 H GLY A 16 -4.843 10.805 4.650 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.767 11.139 2.661 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.633 12.611 3.052 1.00 0.00 H new ATOM 229 N CYS A 17 -1.254 11.383 4.599 1.00 0.00 N ATOM 230 CA CYS A 17 -0.338 11.490 5.730 1.00 0.00 C ATOM 231 C CYS A 17 0.819 12.429 5.405 1.00 0.00 C ATOM 232 O CYS A 17 0.879 13.004 4.318 1.00 0.00 O ATOM 233 CB CYS A 17 0.201 10.111 6.111 1.00 0.00 C ATOM 234 SG CYS A 17 -1.093 8.861 6.403 1.00 0.00 S ATOM 0 H CYS A 17 -0.843 10.973 3.761 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.891 11.901 6.575 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.859 9.758 5.317 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.809 10.206 7.011 1.00 0.00 H new ATOM 239 N SER A 18 1.738 12.579 6.354 1.00 0.00 N ATOM 240 CA SER A 18 2.894 13.448 6.168 1.00 0.00 C ATOM 241 C SER A 18 3.875 13.304 7.328 1.00 0.00 C ATOM 242 O SER A 18 3.472 13.230 8.488 1.00 0.00 O ATOM 243 CB SER A 18 2.448 14.906 6.040 1.00 0.00 C ATOM 244 OG SER A 18 3.245 15.602 5.099 1.00 0.00 O ATOM 0 H SER A 18 1.704 12.110 7.259 1.00 0.00 H new ATOM 0 HA SER A 18 3.398 13.148 5.249 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.402 14.944 5.735 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.515 15.397 7.011 1.00 0.00 H new ATOM 0 HG SER A 18 2.939 16.531 5.034 1.00 0.00 H new ATOM 250 N GLY A 19 5.163 13.266 7.005 1.00 0.00 N ATOM 251 CA GLY A 19 6.181 13.131 8.031 1.00 0.00 C ATOM 252 C GLY A 19 6.870 11.782 7.992 1.00 0.00 C ATOM 253 O GLY A 19 7.333 11.343 6.938 1.00 0.00 O ATOM 0 H GLY A 19 5.521 13.326 6.052 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.924 13.919 7.906 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.726 13.274 9.011 1.00 0.00 H new ATOM 257 N GLY A 20 6.942 11.123 9.144 1.00 0.00 N ATOM 258 CA GLY A 20 7.582 9.824 9.225 1.00 0.00 C ATOM 259 C GLY A 20 7.088 8.856 8.165 1.00 0.00 C ATOM 260 O GLY A 20 7.814 7.950 7.755 1.00 0.00 O ATOM 0 H GLY A 20 6.566 11.468 10.027 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.660 9.948 9.122 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.403 9.397 10.212 1.00 0.00 H new ATOM 264 N GLU A 21 5.849 9.046 7.723 1.00 0.00 N ATOM 265 CA GLU A 21 5.259 8.182 6.707 1.00 0.00 C ATOM 266 C GLU A 21 4.953 8.964 5.434 1.00 0.00 C ATOM 267 O GLU A 21 4.067 9.820 5.417 1.00 0.00 O ATOM 268 CB GLU A 21 3.980 7.533 7.242 1.00 0.00 C ATOM 269 CG GLU A 21 3.749 6.124 6.722 1.00 0.00 C ATOM 270 CD GLU A 21 3.105 5.219 7.755 1.00 0.00 C ATOM 271 OE1 GLU A 21 1.868 5.282 7.910 1.00 0.00 O ATOM 272 OE2 GLU A 21 3.840 4.450 8.409 1.00 0.00 O ATOM 0 H GLU A 21 5.234 9.790 8.052 1.00 0.00 H new ATOM 0 HA GLU A 21 5.982 7.403 6.465 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.024 7.507 8.331 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.127 8.155 6.972 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.115 6.167 5.836 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.702 5.695 6.412 1.00 0.00 H new ATOM 279 N ASN A 22 5.691 8.666 4.370 1.00 0.00 N ATOM 280 CA ASN A 22 5.497 9.342 3.091 1.00 0.00 C ATOM 281 C ASN A 22 5.529 8.346 1.934 1.00 0.00 C ATOM 282 O ASN A 22 5.841 8.709 0.800 1.00 0.00 O ATOM 283 CB ASN A 22 6.574 10.409 2.887 1.00 0.00 C ATOM 284 CG ASN A 22 6.163 11.759 3.440 1.00 0.00 C ATOM 285 OD1 ASN A 22 6.427 12.075 4.601 1.00 0.00 O ATOM 286 ND2 ASN A 22 5.510 12.565 2.610 1.00 0.00 N ATOM 0 H ASN A 22 6.429 7.961 4.367 1.00 0.00 H new ATOM 0 HA ASN A 22 4.517 9.819 3.108 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.496 10.087 3.370 1.00 0.00 H new ATOM 0 HB3 ASN A 22 6.789 10.506 1.823 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.207 13.486 2.927 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.312 12.263 1.656 1.00 0.00 H new ATOM 293 N ASN A 23 5.203 7.090 2.226 1.00 0.00 N ATOM 294 CA ASN A 23 5.195 6.046 1.209 1.00 0.00 C ATOM 295 C ASN A 23 3.932 5.198 1.313 1.00 0.00 C ATOM 296 O ASN A 23 3.493 4.855 2.410 1.00 0.00 O ATOM 297 CB ASN A 23 6.431 5.158 1.356 1.00 0.00 C ATOM 298 CG ASN A 23 7.723 5.926 1.161 1.00 0.00 C ATOM 299 OD1 ASN A 23 7.956 6.512 0.104 1.00 0.00 O ATOM 300 ND2 ASN A 23 8.571 5.927 2.183 1.00 0.00 N ATOM 0 H ASN A 23 4.941 6.772 3.159 1.00 0.00 H new ATOM 0 HA ASN A 23 5.211 6.524 0.229 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.430 4.700 2.345 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.381 4.347 0.629 1.00 0.00 H new ATOM 0 HD21 ASN A 23 9.457 6.427 2.110 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.336 5.427 3.041 1.00 0.00 H new ATOM 307 N CYS A 24 3.351 4.860 0.165 1.00 0.00 N ATOM 308 CA CYS A 24 2.139 4.050 0.136 1.00 0.00 C ATOM 309 C CYS A 24 2.428 2.648 -0.388 1.00 0.00 C ATOM 310 O CYS A 24 2.830 2.471 -1.537 1.00 0.00 O ATOM 311 CB CYS A 24 1.069 4.717 -0.727 1.00 0.00 C ATOM 312 SG CYS A 24 0.901 6.510 -0.449 1.00 0.00 S ATOM 0 H CYS A 24 3.699 5.134 -0.754 1.00 0.00 H new ATOM 0 HA CYS A 24 1.770 3.967 1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.304 4.543 -1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.109 4.238 -0.532 1.00 0.00 H new ATOM 317 N TYR A 25 2.225 1.658 0.471 1.00 0.00 N ATOM 318 CA TYR A 25 2.461 0.276 0.127 1.00 0.00 C ATOM 319 C TYR A 25 1.212 -0.371 -0.462 1.00 0.00 C ATOM 320 O TYR A 25 0.095 0.066 -0.192 1.00 0.00 O ATOM 321 CB TYR A 25 2.906 -0.488 1.373 1.00 0.00 C ATOM 322 CG TYR A 25 1.811 -0.665 2.401 1.00 0.00 C ATOM 323 CD1 TYR A 25 1.529 0.335 3.324 1.00 0.00 C ATOM 324 CD2 TYR A 25 1.056 -1.831 2.448 1.00 0.00 C ATOM 325 CE1 TYR A 25 0.529 0.178 4.264 1.00 0.00 C ATOM 326 CE2 TYR A 25 0.055 -1.996 3.384 1.00 0.00 C ATOM 327 CZ TYR A 25 -0.206 -0.989 4.290 1.00 0.00 C ATOM 328 OH TYR A 25 -1.203 -1.150 5.224 1.00 0.00 O ATOM 0 H TYR A 25 1.892 1.798 1.425 1.00 0.00 H new ATOM 0 HA TYR A 25 3.245 0.239 -0.630 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.274 -1.470 1.074 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.742 0.039 1.833 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.102 1.251 3.306 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.256 -2.622 1.740 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.324 0.965 4.975 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.521 -2.909 3.407 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.624 -2.027 5.105 1.00 0.00 H new ATOM 338 N LYS A 26 1.404 -1.418 -1.258 1.00 0.00 N ATOM 339 CA LYS A 26 0.272 -2.127 -1.868 1.00 0.00 C ATOM 340 C LYS A 26 0.521 -3.633 -1.861 1.00 0.00 C ATOM 341 O LYS A 26 0.886 -4.214 -2.881 1.00 0.00 O ATOM 342 CB LYS A 26 0.046 -1.640 -3.301 1.00 0.00 C ATOM 343 CG LYS A 26 -1.183 -2.244 -3.961 1.00 0.00 C ATOM 344 CD LYS A 26 -1.742 -1.331 -5.041 1.00 0.00 C ATOM 345 CE LYS A 26 -0.720 -1.070 -6.135 1.00 0.00 C ATOM 346 NZ LYS A 26 -1.344 -1.044 -7.486 1.00 0.00 N ATOM 0 H LYS A 26 2.321 -1.796 -1.497 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.622 -1.916 -1.281 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.051 -0.554 -3.296 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.925 -1.879 -3.900 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.926 -3.209 -4.397 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.948 -2.428 -3.207 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.634 -1.783 -5.475 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.049 -0.385 -4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.223 -0.118 -5.947 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.048 -1.843 -6.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.613 -0.863 -8.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.797 -1.961 -7.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.059 -0.290 -7.524 1.00 0.00 H new ATOM 360 N LYS A 27 0.357 -4.256 -0.698 1.00 0.00 N ATOM 361 CA LYS A 27 0.611 -5.681 -0.551 1.00 0.00 C ATOM 362 C LYS A 27 -0.531 -6.537 -1.075 1.00 0.00 C ATOM 363 O LYS A 27 -1.704 -6.213 -0.896 1.00 0.00 O ATOM 364 CB LYS A 27 0.871 -6.004 0.918 1.00 0.00 C ATOM 365 CG LYS A 27 -0.315 -5.718 1.824 1.00 0.00 C ATOM 366 CD LYS A 27 0.103 -5.653 3.284 1.00 0.00 C ATOM 367 CE LYS A 27 -0.068 -6.997 3.972 1.00 0.00 C ATOM 368 NZ LYS A 27 1.178 -7.811 3.918 1.00 0.00 N ATOM 0 H LYS A 27 0.049 -3.793 0.157 1.00 0.00 H new ATOM 0 HA LYS A 27 1.489 -5.919 -1.152 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.140 -7.056 1.008 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.728 -5.425 1.262 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.776 -4.774 1.534 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.069 -6.494 1.694 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.144 -5.338 3.352 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.492 -4.900 3.801 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.353 -6.839 5.012 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.881 -7.546 3.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.936 -8.821 3.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.675 -7.626 3.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.794 -7.556 4.716 1.00 0.00 H new ATOM 382 N GLU A 28 -0.167 -7.643 -1.721 1.00 0.00 N ATOM 383 CA GLU A 28 -1.145 -8.568 -2.274 1.00 0.00 C ATOM 384 C GLU A 28 -0.977 -9.955 -1.661 1.00 0.00 C ATOM 385 O GLU A 28 0.123 -10.339 -1.263 1.00 0.00 O ATOM 386 CB GLU A 28 -1.011 -8.653 -3.800 1.00 0.00 C ATOM 387 CG GLU A 28 0.364 -8.270 -4.334 1.00 0.00 C ATOM 388 CD GLU A 28 1.369 -9.400 -4.225 1.00 0.00 C ATOM 389 OE1 GLU A 28 1.688 -9.805 -3.088 1.00 0.00 O ATOM 390 OE2 GLU A 28 1.837 -9.882 -5.278 1.00 0.00 O ATOM 0 H GLU A 28 0.803 -7.918 -1.873 1.00 0.00 H new ATOM 0 HA GLU A 28 -2.139 -8.192 -2.031 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.240 -9.671 -4.116 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.758 -8.002 -4.255 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.273 -7.969 -5.378 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.735 -7.405 -3.784 1.00 0.00 H new ATOM 397 N TRP A 29 -2.072 -10.704 -1.591 1.00 0.00 N ATOM 398 CA TRP A 29 -2.043 -12.049 -1.029 1.00 0.00 C ATOM 399 C TRP A 29 -3.247 -12.859 -1.500 1.00 0.00 C ATOM 400 O TRP A 29 -4.347 -12.324 -1.649 1.00 0.00 O ATOM 401 CB TRP A 29 -2.003 -11.996 0.502 1.00 0.00 C ATOM 402 CG TRP A 29 -3.304 -11.618 1.137 1.00 0.00 C ATOM 403 CD1 TRP A 29 -4.065 -12.410 1.936 1.00 0.00 C ATOM 404 CD2 TRP A 29 -3.990 -10.364 1.038 1.00 0.00 C ATOM 405 NE1 TRP A 29 -5.192 -11.734 2.340 1.00 0.00 N ATOM 406 CE2 TRP A 29 -5.168 -10.475 1.802 1.00 0.00 C ATOM 407 CE3 TRP A 29 -3.726 -9.160 0.379 1.00 0.00 C ATOM 408 CZ2 TRP A 29 -6.078 -9.428 1.924 1.00 0.00 C ATOM 409 CZ3 TRP A 29 -4.631 -8.122 0.501 1.00 0.00 C ATOM 410 CH2 TRP A 29 -5.794 -8.261 1.269 1.00 0.00 C ATOM 0 H TRP A 29 -2.990 -10.402 -1.916 1.00 0.00 H new ATOM 0 HA TRP A 29 -1.137 -12.542 -1.382 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -1.697 -12.971 0.880 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -1.240 -11.281 0.810 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -3.820 -13.424 2.214 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -5.925 -12.109 2.942 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -2.831 -9.043 -0.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -6.976 -9.534 2.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -4.438 -7.188 -0.005 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -6.480 -7.430 1.346 1.00 0.00 H new ATOM 421 N ARG A 30 -3.033 -14.149 -1.733 1.00 0.00 N ATOM 422 CA ARG A 30 -4.103 -15.030 -2.188 1.00 0.00 C ATOM 423 C ARG A 30 -4.606 -15.913 -1.053 1.00 0.00 C ATOM 424 O ARG A 30 -3.877 -16.203 -0.105 1.00 0.00 O ATOM 425 CB ARG A 30 -3.627 -15.904 -3.354 1.00 0.00 C ATOM 426 CG ARG A 30 -2.136 -16.209 -3.334 1.00 0.00 C ATOM 427 CD ARG A 30 -1.813 -17.459 -4.139 1.00 0.00 C ATOM 428 NE ARG A 30 -2.490 -17.466 -5.433 1.00 0.00 N ATOM 429 CZ ARG A 30 -2.071 -16.779 -6.493 1.00 0.00 C ATOM 430 NH1 ARG A 30 -0.978 -16.028 -6.416 1.00 0.00 N ATOM 431 NH2 ARG A 30 -2.745 -16.840 -7.632 1.00 0.00 N ATOM 0 H ARG A 30 -2.130 -14.608 -1.615 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.925 -14.401 -2.529 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.179 -16.844 -3.339 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.872 -15.405 -4.292 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.584 -15.361 -3.740 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.804 -16.342 -2.304 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.736 -17.523 -4.293 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.107 -18.342 -3.571 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.334 -18.031 -5.530 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.456 -15.976 -5.541 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.661 -15.503 -7.231 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.586 -17.414 -7.697 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.423 -16.313 -8.444 1.00 0.00 H new ATOM 445 N ASP A 31 -5.861 -16.337 -1.161 1.00 0.00 N ATOM 446 CA ASP A 31 -6.473 -17.190 -0.149 1.00 0.00 C ATOM 447 C ASP A 31 -7.686 -17.916 -0.720 1.00 0.00 C ATOM 448 O ASP A 31 -8.546 -17.305 -1.353 1.00 0.00 O ATOM 449 CB ASP A 31 -6.884 -16.360 1.069 1.00 0.00 C ATOM 450 CG ASP A 31 -7.711 -15.147 0.691 1.00 0.00 C ATOM 451 OD1 ASP A 31 -8.822 -15.330 0.150 1.00 0.00 O ATOM 452 OD2 ASP A 31 -7.247 -14.013 0.936 1.00 0.00 O ATOM 0 H ASP A 31 -6.475 -16.103 -1.941 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.738 -17.933 0.162 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.455 -16.986 1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.990 -16.035 1.602 1.00 0.00 H new ATOM 457 N ASN A 32 -7.748 -19.225 -0.492 1.00 0.00 N ATOM 458 CA ASN A 32 -8.854 -20.042 -0.984 1.00 0.00 C ATOM 459 C ASN A 32 -8.864 -20.089 -2.510 1.00 0.00 C ATOM 460 O ASN A 32 -8.489 -21.097 -3.110 1.00 0.00 O ATOM 461 CB ASN A 32 -10.191 -19.505 -0.466 1.00 0.00 C ATOM 462 CG ASN A 32 -10.275 -19.527 1.047 1.00 0.00 C ATOM 463 OD1 ASN A 32 -9.489 -18.874 1.733 1.00 0.00 O ATOM 464 ND2 ASN A 32 -11.232 -20.281 1.576 1.00 0.00 N ATOM 0 H ASN A 32 -7.043 -19.744 0.032 1.00 0.00 H new ATOM 0 HA ASN A 32 -8.713 -21.056 -0.610 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -10.331 -18.484 -0.820 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -11.004 -20.101 -0.881 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -11.337 -20.335 2.589 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -11.862 -20.806 0.969 1.00 0.00 H new ATOM 471 N ARG A 33 -9.297 -18.997 -3.133 1.00 0.00 N ATOM 472 CA ARG A 33 -9.354 -18.920 -4.587 1.00 0.00 C ATOM 473 C ARG A 33 -8.669 -17.654 -5.096 1.00 0.00 C ATOM 474 O ARG A 33 -7.525 -17.695 -5.549 1.00 0.00 O ATOM 475 CB ARG A 33 -10.807 -18.962 -5.079 1.00 0.00 C ATOM 476 CG ARG A 33 -11.833 -18.594 -4.019 1.00 0.00 C ATOM 477 CD ARG A 33 -12.417 -19.832 -3.355 1.00 0.00 C ATOM 478 NE ARG A 33 -13.731 -20.173 -3.896 1.00 0.00 N ATOM 479 CZ ARG A 33 -14.296 -21.373 -3.769 1.00 0.00 C ATOM 480 NH1 ARG A 33 -13.667 -22.345 -3.120 1.00 0.00 N ATOM 481 NH2 ARG A 33 -15.493 -21.598 -4.291 1.00 0.00 N ATOM 0 H ARG A 33 -9.613 -18.154 -2.653 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.824 -19.785 -4.984 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.913 -18.281 -5.924 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.025 -19.964 -5.448 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.367 -17.961 -3.264 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -12.634 -18.011 -4.473 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.738 -20.673 -3.494 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.499 -19.663 -2.281 1.00 0.00 H new ATOM 0 HE ARG A 33 -14.245 -19.451 -4.400 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.746 -22.175 -2.715 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.104 -23.262 -3.026 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -15.980 -20.853 -4.789 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -15.927 -22.516 -4.195 1.00 0.00 H new ATOM 495 N GLY A 34 -9.378 -16.530 -5.022 1.00 0.00 N ATOM 496 CA GLY A 34 -8.823 -15.271 -5.482 1.00 0.00 C ATOM 497 C GLY A 34 -7.902 -14.630 -4.463 1.00 0.00 C ATOM 498 O GLY A 34 -7.645 -15.201 -3.401 1.00 0.00 O ATOM 0 H GLY A 34 -10.326 -16.470 -4.652 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.273 -15.438 -6.408 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.636 -14.583 -5.714 1.00 0.00 H new ATOM 502 N TYR A 35 -7.403 -13.442 -4.786 1.00 0.00 N ATOM 503 CA TYR A 35 -6.504 -12.719 -3.893 1.00 0.00 C ATOM 504 C TYR A 35 -7.011 -11.304 -3.640 1.00 0.00 C ATOM 505 O TYR A 35 -8.030 -10.891 -4.194 1.00 0.00 O ATOM 506 CB TYR A 35 -5.091 -12.667 -4.481 1.00 0.00 C ATOM 507 CG TYR A 35 -5.062 -12.475 -5.980 1.00 0.00 C ATOM 508 CD1 TYR A 35 -5.172 -11.210 -6.542 1.00 0.00 C ATOM 509 CD2 TYR A 35 -4.925 -13.563 -6.834 1.00 0.00 C ATOM 510 CE1 TYR A 35 -5.146 -11.033 -7.912 1.00 0.00 C ATOM 511 CE2 TYR A 35 -4.898 -13.394 -8.205 1.00 0.00 C ATOM 512 CZ TYR A 35 -5.009 -12.127 -8.739 1.00 0.00 C ATOM 513 OH TYR A 35 -4.983 -11.955 -10.104 1.00 0.00 O ATOM 0 H TYR A 35 -7.606 -12.958 -5.661 1.00 0.00 H new ATOM 0 HA TYR A 35 -6.474 -13.253 -2.943 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -4.541 -11.853 -4.009 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -4.569 -13.591 -4.232 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -5.280 -10.350 -5.897 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.838 -14.556 -6.419 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.233 -10.042 -8.333 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.791 -14.250 -8.855 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.880 -12.826 -10.542 1.00 0.00 H new ATOM 523 N ARG A 36 -6.294 -10.566 -2.800 1.00 0.00 N ATOM 524 CA ARG A 36 -6.672 -9.196 -2.474 1.00 0.00 C ATOM 525 C ARG A 36 -5.441 -8.301 -2.371 1.00 0.00 C ATOM 526 O ARG A 36 -4.309 -8.783 -2.376 1.00 0.00 O ATOM 527 CB ARG A 36 -7.459 -9.160 -1.164 1.00 0.00 C ATOM 528 CG ARG A 36 -8.951 -9.380 -1.346 1.00 0.00 C ATOM 529 CD ARG A 36 -9.563 -10.081 -0.144 1.00 0.00 C ATOM 530 NE ARG A 36 -11.020 -10.150 -0.235 1.00 0.00 N ATOM 531 CZ ARG A 36 -11.672 -10.964 -1.062 1.00 0.00 C ATOM 532 NH1 ARG A 36 -11.003 -11.782 -1.865 1.00 0.00 N ATOM 533 NH2 ARG A 36 -12.998 -10.962 -1.084 1.00 0.00 N ATOM 0 H ARG A 36 -5.448 -10.893 -2.333 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.304 -8.818 -3.278 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.067 -9.924 -0.493 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.298 -8.197 -0.679 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -9.445 -8.421 -1.499 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.125 -9.975 -2.243 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.156 -11.089 -0.066 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.281 -9.552 0.767 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.569 -9.539 0.370 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.983 -11.789 -1.851 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.509 -12.403 -2.496 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -13.517 -10.337 -0.468 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.498 -11.585 -1.717 1.00 0.00 H new ATOM 547 N THR A 37 -5.673 -6.997 -2.278 1.00 0.00 N ATOM 548 CA THR A 37 -4.584 -6.030 -2.174 1.00 0.00 C ATOM 549 C THR A 37 -4.926 -4.933 -1.172 1.00 0.00 C ATOM 550 O THR A 37 -6.007 -4.345 -1.229 1.00 0.00 O ATOM 551 CB THR A 37 -4.290 -5.413 -3.544 1.00 0.00 C ATOM 552 OG1 THR A 37 -5.299 -5.755 -4.478 1.00 0.00 O ATOM 553 CG2 THR A 37 -2.963 -5.849 -4.125 1.00 0.00 C ATOM 0 H THR A 37 -6.605 -6.584 -2.272 1.00 0.00 H new ATOM 0 HA THR A 37 -3.696 -6.555 -1.822 1.00 0.00 H new ATOM 0 HB THR A 37 -4.259 -4.337 -3.373 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.093 -5.349 -5.346 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.818 -5.375 -5.096 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.157 -5.554 -3.453 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.957 -6.932 -4.245 1.00 0.00 H new ATOM 561 N GLU A 38 -4.002 -4.655 -0.257 1.00 0.00 N ATOM 562 CA GLU A 38 -4.211 -3.624 0.745 1.00 0.00 C ATOM 563 C GLU A 38 -3.124 -2.566 0.654 1.00 0.00 C ATOM 564 O GLU A 38 -1.969 -2.869 0.345 1.00 0.00 O ATOM 565 CB GLU A 38 -4.252 -4.219 2.157 1.00 0.00 C ATOM 566 CG GLU A 38 -3.580 -5.579 2.305 1.00 0.00 C ATOM 567 CD GLU A 38 -4.323 -6.493 3.261 1.00 0.00 C ATOM 568 OE1 GLU A 38 -5.564 -6.388 3.338 1.00 0.00 O ATOM 569 OE2 GLU A 38 -3.662 -7.314 3.931 1.00 0.00 O ATOM 0 H GLU A 38 -3.102 -5.131 -0.192 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.176 -3.158 0.546 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.776 -3.519 2.843 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.293 -4.310 2.466 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.515 -6.057 1.327 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.559 -5.439 2.660 1.00 0.00 H new ATOM 576 N ARG A 39 -3.501 -1.323 0.917 1.00 0.00 N ATOM 577 CA ARG A 39 -2.559 -0.215 0.856 1.00 0.00 C ATOM 578 C ARG A 39 -2.763 0.747 2.022 1.00 0.00 C ATOM 579 O ARG A 39 -3.457 0.430 2.988 1.00 0.00 O ATOM 580 CB ARG A 39 -2.708 0.533 -0.472 1.00 0.00 C ATOM 581 CG ARG A 39 -2.952 -0.377 -1.665 1.00 0.00 C ATOM 582 CD ARG A 39 -4.436 -0.628 -1.880 1.00 0.00 C ATOM 583 NE ARG A 39 -5.011 0.286 -2.865 1.00 0.00 N ATOM 584 CZ ARG A 39 -6.217 0.131 -3.407 1.00 0.00 C ATOM 585 NH1 ARG A 39 -6.979 -0.901 -3.063 1.00 0.00 N ATOM 586 NH2 ARG A 39 -6.662 1.009 -4.295 1.00 0.00 N ATOM 0 H ARG A 39 -4.451 -1.057 1.174 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.552 -0.626 0.926 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.535 1.239 -0.390 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.806 1.118 -0.652 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.525 0.073 -2.561 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.440 -1.327 -1.510 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.585 -1.656 -2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.963 -0.517 -0.932 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.455 1.091 -3.154 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -6.641 -1.579 -2.380 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.902 -1.015 -3.481 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.080 1.803 -4.563 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.586 0.891 -4.710 1.00 0.00 H new ATOM 600 N GLY A 40 -2.151 1.922 1.921 1.00 0.00 N ATOM 601 CA GLY A 40 -2.270 2.915 2.970 1.00 0.00 C ATOM 602 C GLY A 40 -0.932 3.530 3.331 1.00 0.00 C ATOM 603 O GLY A 40 0.057 3.334 2.625 1.00 0.00 O ATOM 0 H GLY A 40 -1.574 2.204 1.129 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.954 3.700 2.649 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.707 2.455 3.856 1.00 0.00 H new ATOM 607 N CYS A 41 -0.900 4.274 4.431 1.00 0.00 N ATOM 608 CA CYS A 41 0.324 4.914 4.880 1.00 0.00 C ATOM 609 C CYS A 41 1.218 3.921 5.612 1.00 0.00 C ATOM 610 O CYS A 41 0.835 3.367 6.642 1.00 0.00 O ATOM 611 CB CYS A 41 -0.011 6.092 5.791 1.00 0.00 C ATOM 612 SG CYS A 41 -0.787 7.499 4.930 1.00 0.00 S ATOM 0 H CYS A 41 -1.710 4.447 5.026 1.00 0.00 H new ATOM 0 HA CYS A 41 0.865 5.279 4.007 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.680 5.749 6.580 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.903 6.435 6.275 1.00 0.00 H new ATOM 617 N GLY A 42 2.412 3.699 5.072 1.00 0.00 N ATOM 618 CA GLY A 42 3.343 2.768 5.684 1.00 0.00 C ATOM 619 C GLY A 42 4.144 1.993 4.658 1.00 0.00 C ATOM 620 O GLY A 42 4.141 2.330 3.474 1.00 0.00 O ATOM 0 H GLY A 42 2.752 4.147 4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.025 3.315 6.335 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.792 2.069 6.314 1.00 0.00 H new ATOM 624 N CYS A 43 4.834 0.952 5.112 1.00 0.00 N ATOM 625 CA CYS A 43 5.644 0.127 4.223 1.00 0.00 C ATOM 626 C CYS A 43 6.119 -1.139 4.936 1.00 0.00 C ATOM 627 O CYS A 43 7.316 -1.328 5.155 1.00 0.00 O ATOM 628 CB CYS A 43 6.845 0.927 3.711 1.00 0.00 C ATOM 629 SG CYS A 43 7.696 0.169 2.289 1.00 0.00 S ATOM 0 H CYS A 43 4.849 0.660 6.089 1.00 0.00 H new ATOM 0 HA CYS A 43 5.027 -0.170 3.375 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.509 1.925 3.429 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.560 1.049 4.525 1.00 0.00 H new ATOM 634 N PRO A 44 5.180 -2.026 5.309 1.00 0.00 N ATOM 635 CA PRO A 44 5.505 -3.278 6.001 1.00 0.00 C ATOM 636 C PRO A 44 6.115 -4.318 5.066 1.00 0.00 C ATOM 637 O PRO A 44 6.499 -4.006 3.939 1.00 0.00 O ATOM 638 CB PRO A 44 4.147 -3.754 6.515 1.00 0.00 C ATOM 639 CG PRO A 44 3.164 -3.198 5.544 1.00 0.00 C ATOM 640 CD PRO A 44 3.729 -1.879 5.088 1.00 0.00 C ATOM 0 HA PRO A 44 6.249 -3.132 6.784 1.00 0.00 H new ATOM 0 HB2 PRO A 44 4.096 -4.842 6.552 1.00 0.00 H new ATOM 0 HB3 PRO A 44 3.956 -3.391 7.525 1.00 0.00 H new ATOM 0 HG2 PRO A 44 3.024 -3.874 4.701 1.00 0.00 H new ATOM 0 HG3 PRO A 44 2.188 -3.064 6.011 1.00 0.00 H new ATOM 0 HD2 PRO A 44 3.501 -1.686 4.040 1.00 0.00 H new ATOM 0 HD3 PRO A 44 3.319 -1.048 5.661 1.00 0.00 H new ATOM 648 N SER A 45 6.201 -5.556 5.543 1.00 0.00 N ATOM 649 CA SER A 45 6.764 -6.644 4.752 1.00 0.00 C ATOM 650 C SER A 45 6.413 -7.999 5.360 1.00 0.00 C ATOM 651 O SER A 45 5.963 -8.078 6.504 1.00 0.00 O ATOM 652 CB SER A 45 8.283 -6.496 4.653 1.00 0.00 C ATOM 653 OG SER A 45 8.639 -5.481 3.731 1.00 0.00 O ATOM 0 H SER A 45 5.888 -5.830 6.474 1.00 0.00 H new ATOM 0 HA SER A 45 6.334 -6.593 3.752 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.693 -6.259 5.635 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.724 -7.443 4.343 1.00 0.00 H new ATOM 0 HG SER A 45 7.832 -5.008 3.438 1.00 0.00 H new ATOM 659 N VAL A 46 6.622 -9.061 4.590 1.00 0.00 N ATOM 660 CA VAL A 46 6.328 -10.412 5.053 1.00 0.00 C ATOM 661 C VAL A 46 7.087 -11.450 4.231 1.00 0.00 C ATOM 662 O VAL A 46 7.997 -11.114 3.473 1.00 0.00 O ATOM 663 CB VAL A 46 4.806 -10.701 5.011 1.00 0.00 C ATOM 664 CG1 VAL A 46 4.378 -11.275 3.665 1.00 0.00 C ATOM 665 CG2 VAL A 46 4.402 -11.627 6.150 1.00 0.00 C ATOM 0 H VAL A 46 6.994 -9.012 3.642 1.00 0.00 H new ATOM 0 HA VAL A 46 6.660 -10.482 6.089 1.00 0.00 H new ATOM 0 HB VAL A 46 4.287 -9.751 5.139 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.305 -11.464 3.675 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.614 -10.563 2.874 1.00 0.00 H new ATOM 0 HG13 VAL A 46 4.909 -12.209 3.482 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.330 -11.817 6.102 1.00 0.00 H new ATOM 0 HG22 VAL A 46 4.942 -12.570 6.061 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.645 -11.158 7.104 1.00 0.00 H new ATOM 675 N LYS A 47 6.707 -12.710 4.390 1.00 0.00 N ATOM 676 CA LYS A 47 7.350 -13.803 3.666 1.00 0.00 C ATOM 677 C LYS A 47 6.406 -14.405 2.631 1.00 0.00 C ATOM 678 O LYS A 47 5.288 -13.924 2.439 1.00 0.00 O ATOM 679 CB LYS A 47 7.810 -14.886 4.645 1.00 0.00 C ATOM 680 CG LYS A 47 6.690 -15.444 5.508 1.00 0.00 C ATOM 681 CD LYS A 47 6.974 -15.253 6.989 1.00 0.00 C ATOM 682 CE LYS A 47 7.630 -16.484 7.593 1.00 0.00 C ATOM 683 NZ LYS A 47 9.106 -16.323 7.717 1.00 0.00 N ATOM 0 H LYS A 47 5.956 -13.003 5.014 1.00 0.00 H new ATOM 0 HA LYS A 47 8.217 -13.399 3.144 1.00 0.00 H new ATOM 0 HB2 LYS A 47 8.265 -15.702 4.083 1.00 0.00 H new ATOM 0 HB3 LYS A 47 8.584 -14.474 5.292 1.00 0.00 H new ATOM 0 HG2 LYS A 47 5.752 -14.951 5.251 1.00 0.00 H new ATOM 0 HG3 LYS A 47 6.561 -16.505 5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 47 7.623 -14.388 7.128 1.00 0.00 H new ATOM 0 HD3 LYS A 47 6.043 -15.040 7.515 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.202 -16.678 8.577 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.410 -17.353 6.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.515 -17.184 8.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.518 -16.164 6.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 9.316 -15.509 8.329 1.00 0.00 H new ATOM 697 N LYS A 48 6.862 -15.461 1.964 1.00 0.00 N ATOM 698 CA LYS A 48 6.058 -16.131 0.948 1.00 0.00 C ATOM 699 C LYS A 48 5.722 -15.179 -0.195 1.00 0.00 C ATOM 700 O LYS A 48 6.205 -14.049 -0.238 1.00 0.00 O ATOM 701 CB LYS A 48 4.770 -16.680 1.566 1.00 0.00 C ATOM 702 CG LYS A 48 4.981 -17.370 2.903 1.00 0.00 C ATOM 703 CD LYS A 48 4.069 -18.577 3.058 1.00 0.00 C ATOM 704 CE LYS A 48 4.758 -19.706 3.807 1.00 0.00 C ATOM 705 NZ LYS A 48 3.874 -20.306 4.844 1.00 0.00 N ATOM 0 H LYS A 48 7.785 -15.871 2.109 1.00 0.00 H new ATOM 0 HA LYS A 48 6.642 -16.960 0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.063 -15.861 1.697 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.316 -17.386 0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 48 6.021 -17.685 2.991 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.792 -16.664 3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.165 -18.284 3.591 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.759 -18.928 2.074 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.063 -20.477 3.100 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.665 -19.328 4.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.381 -21.072 5.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.603 -19.576 5.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.020 -20.690 4.392 1.00 0.00 H new ATOM 719 N GLY A 49 4.889 -15.646 -1.121 1.00 0.00 N ATOM 720 CA GLY A 49 4.500 -14.825 -2.252 1.00 0.00 C ATOM 721 C GLY A 49 3.840 -13.526 -1.831 1.00 0.00 C ATOM 722 O GLY A 49 3.893 -12.531 -2.554 1.00 0.00 O ATOM 0 H GLY A 49 4.477 -16.579 -1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 49 5.381 -14.602 -2.854 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.815 -15.388 -2.886 1.00 0.00 H new ATOM 726 N ILE A 50 3.218 -13.535 -0.657 1.00 0.00 N ATOM 727 CA ILE A 50 2.546 -12.349 -0.138 1.00 0.00 C ATOM 728 C ILE A 50 3.537 -11.210 0.081 1.00 0.00 C ATOM 729 O ILE A 50 4.665 -11.431 0.519 1.00 0.00 O ATOM 730 CB ILE A 50 1.822 -12.651 1.189 1.00 0.00 C ATOM 731 CG1 ILE A 50 0.870 -13.836 1.019 1.00 0.00 C ATOM 732 CG2 ILE A 50 1.064 -11.424 1.675 1.00 0.00 C ATOM 733 CD1 ILE A 50 0.184 -14.248 2.303 1.00 0.00 C ATOM 0 H ILE A 50 3.165 -14.350 -0.047 1.00 0.00 H new ATOM 0 HA ILE A 50 1.810 -12.047 -0.883 1.00 0.00 H new ATOM 0 HB ILE A 50 2.569 -12.912 1.938 1.00 0.00 H new ATOM 0 HG12 ILE A 50 0.113 -13.580 0.278 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.427 -14.686 0.625 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.559 -11.656 2.613 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.763 -10.603 1.833 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.326 -11.133 0.928 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -0.476 -15.093 2.108 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.934 -14.535 3.040 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -0.401 -13.412 2.687 1.00 0.00 H new ATOM 745 N GLY A 51 3.106 -9.989 -0.224 1.00 0.00 N ATOM 746 CA GLY A 51 3.969 -8.835 -0.050 1.00 0.00 C ATOM 747 C GLY A 51 3.929 -7.891 -1.237 1.00 0.00 C ATOM 748 O GLY A 51 3.052 -8.005 -2.096 1.00 0.00 O ATOM 0 H GLY A 51 2.176 -9.779 -0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 51 3.671 -8.295 0.849 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.994 -9.173 0.106 1.00 0.00 H new ATOM 752 N ILE A 52 4.884 -6.956 -1.273 1.00 0.00 N ATOM 753 CA ILE A 52 4.982 -5.971 -2.352 1.00 0.00 C ATOM 754 C ILE A 52 5.948 -4.847 -1.976 1.00 0.00 C ATOM 755 O ILE A 52 6.658 -4.928 -0.974 1.00 0.00 O ATOM 756 CB ILE A 52 3.598 -5.351 -2.696 1.00 0.00 C ATOM 757 CG1 ILE A 52 3.517 -5.063 -4.217 1.00 0.00 C ATOM 758 CG2 ILE A 52 3.316 -4.114 -1.827 1.00 0.00 C ATOM 759 CD1 ILE A 52 3.170 -3.634 -4.609 1.00 0.00 C ATOM 0 H ILE A 52 5.606 -6.862 -0.559 1.00 0.00 H new ATOM 0 HA ILE A 52 5.356 -6.501 -3.228 1.00 0.00 H new ATOM 0 HB ILE A 52 2.808 -6.065 -2.461 1.00 0.00 H new ATOM 0 HG12 ILE A 52 4.476 -5.319 -4.666 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.773 -5.729 -4.653 1.00 0.00 H new ATOM 0 HG21 ILE A 52 2.342 -3.700 -2.088 1.00 0.00 H new ATOM 0 HG22 ILE A 52 3.319 -4.400 -0.775 1.00 0.00 H new ATOM 0 HG23 ILE A 52 4.087 -3.364 -2.001 1.00 0.00 H new ATOM 0 HD11 ILE A 52 3.142 -3.551 -5.696 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.195 -3.371 -4.200 1.00 0.00 H new ATOM 0 HD13 ILE A 52 3.925 -2.955 -4.213 1.00 0.00 H new ATOM 771 N ASN A 53 5.935 -3.785 -2.776 1.00 0.00 N ATOM 772 CA ASN A 53 6.765 -2.620 -2.529 1.00 0.00 C ATOM 773 C ASN A 53 5.897 -1.440 -2.081 1.00 0.00 C ATOM 774 O ASN A 53 4.686 -1.589 -1.841 1.00 0.00 O ATOM 775 CB ASN A 53 7.550 -2.247 -3.790 1.00 0.00 C ATOM 776 CG ASN A 53 6.643 -1.866 -4.943 1.00 0.00 C ATOM 777 OD1 ASN A 53 5.830 -0.948 -4.831 1.00 0.00 O ATOM 778 ND2 ASN A 53 6.777 -2.571 -6.061 1.00 0.00 N ATOM 0 H ASN A 53 5.350 -3.712 -3.609 1.00 0.00 H new ATOM 0 HA ASN A 53 7.473 -2.859 -1.736 1.00 0.00 H new ATOM 0 HB2 ASN A 53 8.218 -1.415 -3.566 1.00 0.00 H new ATOM 0 HB3 ASN A 53 8.177 -3.088 -4.087 1.00 0.00 H new ATOM 0 HD21 ASN A 53 6.193 -2.360 -6.870 1.00 0.00 H new ATOM 0 HD22 ASN A 53 7.464 -3.324 -6.110 1.00 0.00 H new ATOM 785 N CYS A 54 6.521 -0.271 -1.969 1.00 0.00 N ATOM 786 CA CYS A 54 5.817 0.935 -1.550 1.00 0.00 C ATOM 787 C CYS A 54 6.209 2.127 -2.417 1.00 0.00 C ATOM 788 O CYS A 54 7.393 2.419 -2.590 1.00 0.00 O ATOM 789 CB CYS A 54 6.116 1.237 -0.078 1.00 0.00 C ATOM 790 SG CYS A 54 6.194 -0.243 0.985 1.00 0.00 S ATOM 0 H CYS A 54 7.513 -0.134 -2.163 1.00 0.00 H new ATOM 0 HA CYS A 54 4.748 0.762 -1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 54 7.065 1.768 -0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.348 1.908 0.307 1.00 0.00 H new ATOM 795 N CYS A 55 5.207 2.814 -2.957 1.00 0.00 N ATOM 796 CA CYS A 55 5.448 3.978 -3.806 1.00 0.00 C ATOM 797 C CYS A 55 5.563 5.246 -2.966 1.00 0.00 C ATOM 798 O CYS A 55 5.329 5.225 -1.758 1.00 0.00 O ATOM 799 CB CYS A 55 4.333 4.136 -4.847 1.00 0.00 C ATOM 800 SG CYS A 55 2.650 3.821 -4.219 1.00 0.00 S ATOM 0 H CYS A 55 4.222 2.586 -2.823 1.00 0.00 H new ATOM 0 HA CYS A 55 6.391 3.819 -4.329 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.372 5.148 -5.250 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.530 3.456 -5.676 1.00 0.00 H new ATOM 805 N THR A 56 5.933 6.349 -3.610 1.00 0.00 N ATOM 806 CA THR A 56 6.086 7.622 -2.916 1.00 0.00 C ATOM 807 C THR A 56 5.485 8.771 -3.723 1.00 0.00 C ATOM 808 O THR A 56 6.078 9.844 -3.829 1.00 0.00 O ATOM 809 CB THR A 56 7.565 7.898 -2.640 1.00 0.00 C ATOM 810 OG1 THR A 56 7.723 9.096 -1.900 1.00 0.00 O ATOM 811 CG2 THR A 56 8.395 8.024 -3.900 1.00 0.00 C ATOM 0 H THR A 56 6.132 6.386 -4.610 1.00 0.00 H new ATOM 0 HA THR A 56 5.548 7.554 -1.970 1.00 0.00 H new ATOM 0 HB THR A 56 7.919 7.036 -2.075 1.00 0.00 H new ATOM 0 HG1 THR A 56 7.194 9.809 -2.315 1.00 0.00 H new ATOM 0 HG21 THR A 56 9.434 8.219 -3.633 1.00 0.00 H new ATOM 0 HG22 THR A 56 8.335 7.097 -4.470 1.00 0.00 H new ATOM 0 HG23 THR A 56 8.015 8.847 -4.505 1.00 0.00 H new ATOM 819 N THR A 57 4.304 8.541 -4.286 1.00 0.00 N ATOM 820 CA THR A 57 3.625 9.563 -5.078 1.00 0.00 C ATOM 821 C THR A 57 2.126 9.567 -4.786 1.00 0.00 C ATOM 822 O THR A 57 1.561 8.556 -4.369 1.00 0.00 O ATOM 823 CB THR A 57 3.879 9.352 -6.580 1.00 0.00 C ATOM 824 OG1 THR A 57 2.758 9.757 -7.346 1.00 0.00 O ATOM 825 CG2 THR A 57 4.194 7.918 -6.958 1.00 0.00 C ATOM 0 H THR A 57 3.797 7.659 -4.210 1.00 0.00 H new ATOM 0 HA THR A 57 4.034 10.533 -4.795 1.00 0.00 H new ATOM 0 HB THR A 57 4.755 9.963 -6.798 1.00 0.00 H new ATOM 0 HG1 THR A 57 2.944 9.615 -8.298 1.00 0.00 H new ATOM 0 HG21 THR A 57 4.360 7.853 -8.033 1.00 0.00 H new ATOM 0 HG22 THR A 57 5.091 7.592 -6.432 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.357 7.277 -6.681 1.00 0.00 H new ATOM 833 N ASP A 58 1.490 10.714 -5.001 1.00 0.00 N ATOM 834 CA ASP A 58 0.062 10.859 -4.757 1.00 0.00 C ATOM 835 C ASP A 58 -0.747 9.904 -5.629 1.00 0.00 C ATOM 836 O ASP A 58 -0.490 9.769 -6.826 1.00 0.00 O ATOM 837 CB ASP A 58 -0.369 12.301 -5.024 1.00 0.00 C ATOM 838 CG ASP A 58 0.167 12.833 -6.339 1.00 0.00 C ATOM 839 OD1 ASP A 58 1.402 12.813 -6.528 1.00 0.00 O ATOM 840 OD2 ASP A 58 -0.647 13.271 -7.179 1.00 0.00 O ATOM 0 H ASP A 58 1.945 11.560 -5.345 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.130 10.610 -3.713 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.458 12.356 -5.030 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -0.022 12.937 -4.210 1.00 0.00 H new ATOM 845 N ARG A 59 -1.729 9.243 -5.019 1.00 0.00 N ATOM 846 CA ARG A 59 -2.581 8.299 -5.737 1.00 0.00 C ATOM 847 C ARG A 59 -1.745 7.272 -6.496 1.00 0.00 C ATOM 848 O ARG A 59 -2.158 6.772 -7.541 1.00 0.00 O ATOM 849 CB ARG A 59 -3.498 9.046 -6.707 1.00 0.00 C ATOM 850 CG ARG A 59 -4.302 10.156 -6.050 1.00 0.00 C ATOM 851 CD ARG A 59 -5.616 10.397 -6.776 1.00 0.00 C ATOM 852 NE ARG A 59 -6.339 11.544 -6.230 1.00 0.00 N ATOM 853 CZ ARG A 59 -6.050 12.810 -6.520 1.00 0.00 C ATOM 854 NH1 ARG A 59 -5.053 13.098 -7.347 1.00 0.00 N ATOM 855 NH2 ARG A 59 -6.759 13.792 -5.980 1.00 0.00 N ATOM 0 H ARG A 59 -1.954 9.344 -4.029 1.00 0.00 H new ATOM 0 HA ARG A 59 -3.190 7.770 -5.004 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -2.895 9.471 -7.509 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -4.184 8.335 -7.166 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -4.502 9.896 -5.011 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.716 11.075 -6.041 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -5.420 10.562 -7.835 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -6.240 9.506 -6.702 1.00 0.00 H new ATOM 0 HE ARG A 59 -7.111 11.363 -5.588 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -4.503 12.347 -7.764 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -4.836 14.070 -7.565 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -7.526 13.577 -5.343 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -6.538 14.763 -6.202 1.00 0.00 H new ATOM 869 N CYS A 60 -0.567 6.969 -5.962 1.00 0.00 N ATOM 870 CA CYS A 60 0.332 6.012 -6.583 1.00 0.00 C ATOM 871 C CYS A 60 -0.194 4.586 -6.443 1.00 0.00 C ATOM 872 O CYS A 60 0.125 3.715 -7.252 1.00 0.00 O ATOM 873 CB CYS A 60 1.718 6.129 -5.954 1.00 0.00 C ATOM 874 SG CYS A 60 1.785 5.657 -4.196 1.00 0.00 S ATOM 0 H CYS A 60 -0.214 7.376 -5.096 1.00 0.00 H new ATOM 0 HA CYS A 60 0.396 6.239 -7.647 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.412 5.502 -6.513 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.065 7.157 -6.056 1.00 0.00 H new ATOM 879 N ASN A 61 -1.000 4.351 -5.412 1.00 0.00 N ATOM 880 CA ASN A 61 -1.567 3.030 -5.173 1.00 0.00 C ATOM 881 C ASN A 61 -2.986 2.936 -5.726 1.00 0.00 C ATOM 882 O ASN A 61 -3.893 2.436 -5.061 1.00 0.00 O ATOM 883 CB ASN A 61 -1.565 2.715 -3.675 1.00 0.00 C ATOM 884 CG ASN A 61 -2.450 3.656 -2.882 1.00 0.00 C ATOM 885 OD1 ASN A 61 -3.232 4.420 -3.449 1.00 0.00 O ATOM 886 ND2 ASN A 61 -2.333 3.605 -1.560 1.00 0.00 N ATOM 0 H ASN A 61 -1.274 5.058 -4.730 1.00 0.00 H new ATOM 0 HA ASN A 61 -0.948 2.297 -5.691 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -1.902 1.690 -3.522 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -0.545 2.775 -3.296 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -2.904 4.214 -0.974 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -1.672 2.957 -1.131 1.00 0.00 H new ATOM 893 N ASN A 62 -3.170 3.421 -6.950 1.00 0.00 N ATOM 894 CA ASN A 62 -4.478 3.393 -7.595 1.00 0.00 C ATOM 895 C ASN A 62 -4.856 1.971 -7.999 1.00 0.00 C ATOM 896 O ASN A 62 -4.056 1.050 -7.733 1.00 0.00 O ATOM 897 CB ASN A 62 -4.484 4.305 -8.824 1.00 0.00 C ATOM 898 CG ASN A 62 -5.772 5.093 -8.954 1.00 0.00 C ATOM 899 OD1 ASN A 62 -6.742 4.841 -8.238 1.00 0.00 O ATOM 900 ND2 ASN A 62 -5.790 6.053 -9.870 1.00 0.00 N ATOM 901 OXT ASN A 62 -5.948 1.791 -8.577 1.00 0.00 O ATOM 0 H ASN A 62 -2.430 3.838 -7.515 1.00 0.00 H new ATOM 0 HA ASN A 62 -5.216 3.755 -6.879 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -3.643 4.996 -8.764 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -4.338 3.703 -9.721 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -6.630 6.616 -10.002 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -4.964 6.228 -10.442 1.00 0.00 H new