USER MOD reduce.3.24.130724 H: found=0, std=0, add=393, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 393 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 32 ASN : amide:sc= 0.597 K(o=-4.7,f=-17!) USER MOD Set 1.2: A 48 LYS NZ :NH3+ -162:sc= -5.35! (180deg=-9.14!) USER MOD Set 2.1: A 2 SER OG : rot 74:sc= 1.22 USER MOD Set 2.2: A 21 MET CE :methyl -155:sc= -0.41 (180deg=-1.3!) USER MOD Set 3.1: A 1 ASN : amide:sc= 0.816 K(o=1.3,f=-4.3!) USER MOD Set 3.2: A 4 SER OG : rot 100:sc= 0.441 USER MOD Single : A 1 ASN N :NH3+ 171:sc= 0.354 (180deg=0.294) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 1.06 K(o=1.1,f=-3.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= -1.27 USER MOD Single : A 28 LYS NZ :NH3+ -173:sc= 0.645 (180deg=0.622) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 1.01 K(o=1,f=-5.1!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 14.264 -11.982 4.424 1.00 6.56 N ATOM 2 CA ASN A 1 13.838 -10.690 5.003 1.00 6.04 C ATOM 3 C ASN A 1 12.449 -10.331 4.515 1.00 5.62 C ATOM 4 O ASN A 1 11.820 -11.110 3.803 1.00 6.17 O ATOM 5 CB ASN A 1 14.826 -9.577 4.637 1.00 6.26 C ATOM 6 CG ASN A 1 16.167 -9.748 5.321 1.00 6.87 C ATOM 7 OD1 ASN A 1 16.617 -10.869 5.561 1.00 7.12 O ATOM 8 ND2 ASN A 1 16.809 -8.637 5.650 1.00 7.35 N ATOM 0 H1 ASN A 1 15.268 -12.145 4.640 1.00 6.56 H new ATOM 0 H2 ASN A 1 13.693 -12.750 4.831 1.00 6.56 H new ATOM 0 H3 ASN A 1 14.131 -11.961 3.393 1.00 6.56 H new ATOM 0 HA ASN A 1 13.820 -10.792 6.088 1.00 6.04 H new ATOM 0 HB2 ASN A 1 14.971 -9.564 3.557 1.00 6.26 H new ATOM 0 HB3 ASN A 1 14.401 -8.612 4.913 1.00 6.26 H new ATOM 0 HD21 ASN A 1 17.712 -8.690 6.121 1.00 7.35 H new ATOM 0 HD22 ASN A 1 16.400 -7.728 5.432 1.00 7.35 H new ATOM 17 N SER A 2 11.978 -9.151 4.897 1.00 4.94 N ATOM 18 CA SER A 2 10.640 -8.714 4.553 1.00 4.85 C ATOM 19 C SER A 2 10.509 -7.224 4.842 1.00 4.69 C ATOM 20 O SER A 2 9.973 -6.833 5.879 1.00 5.30 O ATOM 21 CB SER A 2 9.606 -9.516 5.354 1.00 5.87 C ATOM 22 OG SER A 2 8.296 -9.334 4.842 1.00 6.33 O ATOM 0 H SER A 2 12.510 -8.478 5.449 1.00 4.94 H new ATOM 0 HA SER A 2 10.457 -8.886 3.492 1.00 4.85 H new ATOM 0 HB2 SER A 2 9.865 -10.575 5.327 1.00 5.87 H new ATOM 0 HB3 SER A 2 9.635 -9.208 6.399 1.00 5.87 H new ATOM 0 HG SER A 2 8.202 -9.827 4.000 1.00 6.33 H new ATOM 28 N ASP A 3 11.025 -6.414 3.919 1.00 4.10 N ATOM 29 CA ASP A 3 11.092 -4.957 4.077 1.00 4.30 C ATOM 30 C ASP A 3 11.912 -4.583 5.307 1.00 4.35 C ATOM 31 O ASP A 3 11.407 -4.569 6.432 1.00 4.55 O ATOM 32 CB ASP A 3 9.695 -4.340 4.160 1.00 4.70 C ATOM 33 CG ASP A 3 9.737 -2.829 4.116 1.00 5.28 C ATOM 34 OD1 ASP A 3 9.739 -2.259 3.004 1.00 5.68 O1- ATOM 35 OD2 ASP A 3 9.773 -2.208 5.196 1.00 5.67 O ATOM 0 H ASP A 3 11.411 -6.748 3.036 1.00 4.10 H new ATOM 0 HA ASP A 3 11.586 -4.553 3.193 1.00 4.30 H new ATOM 0 HB2 ASP A 3 9.086 -4.709 3.335 1.00 4.70 H new ATOM 0 HB3 ASP A 3 9.211 -4.662 5.082 1.00 4.70 H new ATOM 40 N SER A 4 13.188 -4.307 5.094 1.00 4.56 N ATOM 41 CA SER A 4 14.094 -4.001 6.192 1.00 4.99 C ATOM 42 C SER A 4 14.212 -2.496 6.423 1.00 4.83 C ATOM 43 O SER A 4 14.789 -2.061 7.419 1.00 5.15 O ATOM 44 CB SER A 4 15.475 -4.590 5.906 1.00 5.57 C ATOM 45 OG SER A 4 15.398 -5.987 5.657 1.00 5.93 O ATOM 0 H SER A 4 13.621 -4.288 4.171 1.00 4.56 H new ATOM 0 HA SER A 4 13.683 -4.448 7.097 1.00 4.99 H new ATOM 0 HB2 SER A 4 15.915 -4.088 5.044 1.00 5.57 H new ATOM 0 HB3 SER A 4 16.134 -4.405 6.754 1.00 5.57 H new ATOM 0 HG SER A 4 15.424 -6.149 4.691 1.00 5.93 H new ATOM 51 N GLU A 5 13.664 -1.712 5.501 1.00 4.71 N ATOM 52 CA GLU A 5 13.760 -0.259 5.561 1.00 4.83 C ATOM 53 C GLU A 5 12.954 0.361 4.426 1.00 4.42 C ATOM 54 O GLU A 5 12.801 -0.237 3.363 1.00 4.64 O ATOM 55 CB GLU A 5 15.229 0.184 5.464 1.00 5.47 C ATOM 56 CG GLU A 5 15.426 1.695 5.459 1.00 5.80 C ATOM 57 CD GLU A 5 14.928 2.364 6.727 1.00 6.26 C ATOM 58 OE1 GLU A 5 13.711 2.629 6.832 1.00 6.56 O ATOM 59 OE2 GLU A 5 15.757 2.652 7.615 1.00 6.55 O1- ATOM 0 H GLU A 5 13.144 -2.063 4.697 1.00 4.71 H new ATOM 0 HA GLU A 5 13.355 0.080 6.514 1.00 4.83 H new ATOM 0 HB2 GLU A 5 15.781 -0.240 6.303 1.00 5.47 H new ATOM 0 HB3 GLU A 5 15.663 -0.231 4.554 1.00 5.47 H new ATOM 0 HG2 GLU A 5 16.485 1.917 5.330 1.00 5.80 H new ATOM 0 HG3 GLU A 5 14.905 2.121 4.602 1.00 5.80 H new ATOM 66 N CYS A 6 12.438 1.555 4.647 1.00 4.12 N ATOM 67 CA CYS A 6 11.685 2.243 3.620 1.00 3.84 C ATOM 68 C CYS A 6 11.727 3.752 3.820 1.00 3.98 C ATOM 69 O CYS A 6 11.254 4.272 4.831 1.00 4.05 O ATOM 70 CB CYS A 6 10.237 1.746 3.589 1.00 3.51 C ATOM 71 SG CYS A 6 9.293 2.026 5.125 1.00 3.47 S ATOM 0 H CYS A 6 12.527 2.066 5.525 1.00 4.12 H new ATOM 0 HA CYS A 6 12.150 2.019 2.660 1.00 3.84 H new ATOM 0 HB2 CYS A 6 9.718 2.237 2.766 1.00 3.51 H new ATOM 0 HB3 CYS A 6 10.240 0.678 3.372 1.00 3.51 H new ATOM 76 N PRO A 7 12.331 4.473 2.866 1.00 4.24 N ATOM 77 CA PRO A 7 12.268 5.935 2.824 1.00 4.49 C ATOM 78 C PRO A 7 10.824 6.398 2.655 1.00 4.13 C ATOM 79 O PRO A 7 9.998 5.683 2.076 1.00 3.87 O ATOM 80 CB PRO A 7 13.096 6.300 1.584 1.00 4.95 C ATOM 81 CG PRO A 7 13.943 5.103 1.316 1.00 5.01 C ATOM 82 CD PRO A 7 13.135 3.922 1.765 1.00 4.51 C ATOM 0 HA PRO A 7 12.641 6.403 3.735 1.00 4.49 H new ATOM 0 HB2 PRO A 7 12.453 6.526 0.733 1.00 4.95 H new ATOM 0 HB3 PRO A 7 13.708 7.184 1.765 1.00 4.95 H new ATOM 0 HG2 PRO A 7 14.190 5.028 0.257 1.00 5.01 H new ATOM 0 HG3 PRO A 7 14.886 5.161 1.860 1.00 5.01 H new ATOM 0 HD2 PRO A 7 12.508 3.533 0.963 1.00 4.51 H new ATOM 0 HD3 PRO A 7 13.770 3.102 2.100 1.00 4.51 H new ATOM 90 N LEU A 8 10.525 7.597 3.146 1.00 4.29 N ATOM 91 CA LEU A 8 9.161 8.126 3.140 1.00 4.25 C ATOM 92 C LEU A 8 8.651 8.389 1.725 1.00 3.81 C ATOM 93 O LEU A 8 7.499 8.759 1.531 1.00 3.84 O ATOM 94 CB LEU A 8 9.070 9.399 3.990 1.00 4.90 C ATOM 95 CG LEU A 8 10.050 10.526 3.647 1.00 5.74 C ATOM 96 CD1 LEU A 8 9.560 11.343 2.460 1.00 6.22 C ATOM 97 CD2 LEU A 8 10.261 11.422 4.858 1.00 6.44 C ATOM 0 H LEU A 8 11.214 8.227 3.557 1.00 4.29 H new ATOM 0 HA LEU A 8 8.519 7.362 3.579 1.00 4.25 H new ATOM 0 HB2 LEU A 8 8.057 9.792 3.907 1.00 4.90 H new ATOM 0 HB3 LEU A 8 9.220 9.123 5.034 1.00 4.90 H new ATOM 0 HG LEU A 8 11.002 10.074 3.369 1.00 5.74 H new ATOM 0 HD11 LEU A 8 10.277 12.134 2.242 1.00 6.22 H new ATOM 0 HD12 LEU A 8 9.459 10.695 1.589 1.00 6.22 H new ATOM 0 HD13 LEU A 8 8.593 11.786 2.697 1.00 6.22 H new ATOM 0 HD21 LEU A 8 10.959 12.219 4.603 1.00 6.44 H new ATOM 0 HD22 LEU A 8 9.308 11.857 5.160 1.00 6.44 H new ATOM 0 HD23 LEU A 8 10.667 10.833 5.680 1.00 6.44 H new ATOM 109 N SER A 9 9.511 8.178 0.749 1.00 3.66 N ATOM 110 CA SER A 9 9.173 8.402 -0.635 1.00 3.62 C ATOM 111 C SER A 9 8.278 7.274 -1.115 1.00 3.27 C ATOM 112 O SER A 9 7.528 7.426 -2.071 1.00 3.28 O ATOM 113 CB SER A 9 10.444 8.476 -1.481 1.00 3.98 C ATOM 114 OG SER A 9 11.354 9.425 -0.947 1.00 4.43 O ATOM 0 H SER A 9 10.464 7.846 0.897 1.00 3.66 H new ATOM 0 HA SER A 9 8.643 9.349 -0.735 1.00 3.62 H new ATOM 0 HB2 SER A 9 10.917 7.495 -1.520 1.00 3.98 H new ATOM 0 HB3 SER A 9 10.188 8.748 -2.505 1.00 3.98 H new ATOM 0 HG SER A 9 12.160 9.454 -1.503 1.00 4.43 H new ATOM 120 N HIS A 10 8.355 6.137 -0.430 1.00 3.23 N ATOM 121 CA HIS A 10 7.502 5.008 -0.749 1.00 3.27 C ATOM 122 C HIS A 10 6.161 5.177 -0.042 1.00 2.73 C ATOM 123 O HIS A 10 5.126 4.703 -0.507 1.00 2.62 O ATOM 124 CB HIS A 10 8.169 3.691 -0.337 1.00 4.03 C ATOM 125 CG HIS A 10 7.481 2.463 -0.865 1.00 4.87 C ATOM 126 ND1 HIS A 10 7.925 1.761 -1.970 1.00 5.48 N ATOM 127 CD2 HIS A 10 6.377 1.807 -0.430 1.00 5.59 C ATOM 128 CE1 HIS A 10 7.125 0.735 -2.188 1.00 6.39 C ATOM 129 NE2 HIS A 10 6.180 0.737 -1.265 1.00 6.46 N ATOM 0 H HIS A 10 8.998 5.978 0.346 1.00 3.23 H new ATOM 0 HA HIS A 10 7.339 4.974 -1.826 1.00 3.27 H new ATOM 0 HB2 HIS A 10 9.202 3.694 -0.686 1.00 4.03 H new ATOM 0 HB3 HIS A 10 8.201 3.637 0.751 1.00 4.03 H new ATOM 0 HD2 HIS A 10 5.765 2.077 0.418 1.00 5.59 H new ATOM 0 HE1 HIS A 10 7.226 0.015 -2.986 1.00 6.39 H new ATOM 0 HE2 HIS A 10 5.427 0.054 -1.186 1.00 6.46 H new ATOM 138 N ASP A 11 6.206 5.866 1.089 1.00 2.74 N ATOM 139 CA ASP A 11 5.011 6.208 1.850 1.00 2.64 C ATOM 140 C ASP A 11 4.261 7.318 1.128 1.00 2.26 C ATOM 141 O ASP A 11 3.045 7.258 0.945 1.00 2.27 O ATOM 142 CB ASP A 11 5.420 6.662 3.260 1.00 3.46 C ATOM 143 CG ASP A 11 4.252 7.102 4.122 1.00 4.20 C ATOM 144 OD1 ASP A 11 3.763 8.233 3.929 1.00 4.80 O1- ATOM 145 OD2 ASP A 11 3.789 6.301 4.959 1.00 4.53 O ATOM 0 H ASP A 11 7.073 6.205 1.506 1.00 2.74 H new ATOM 0 HA ASP A 11 4.359 5.339 1.937 1.00 2.64 H new ATOM 0 HB2 ASP A 11 5.940 5.844 3.759 1.00 3.46 H new ATOM 0 HB3 ASP A 11 6.128 7.486 3.175 1.00 3.46 H new ATOM 150 N GLY A 12 5.023 8.308 0.684 1.00 2.34 N ATOM 151 CA GLY A 12 4.477 9.414 -0.073 1.00 2.66 C ATOM 152 C GLY A 12 4.141 9.018 -1.491 1.00 2.53 C ATOM 153 O GLY A 12 3.398 9.718 -2.179 1.00 3.02 O ATOM 0 H GLY A 12 6.030 8.363 0.840 1.00 2.34 H new ATOM 0 HA2 GLY A 12 3.579 9.784 0.422 1.00 2.66 H new ATOM 0 HA3 GLY A 12 5.195 10.234 -0.086 1.00 2.66 H new ATOM 157 N TYR A 13 4.708 7.901 -1.941 1.00 2.32 N ATOM 158 CA TYR A 13 4.320 7.314 -3.225 1.00 2.71 C ATOM 159 C TYR A 13 2.884 6.804 -3.143 1.00 2.33 C ATOM 160 O TYR A 13 2.230 6.566 -4.155 1.00 2.85 O ATOM 161 CB TYR A 13 5.266 6.171 -3.613 1.00 3.18 C ATOM 162 CG TYR A 13 4.982 5.576 -4.978 1.00 3.93 C ATOM 163 CD1 TYR A 13 5.405 6.213 -6.139 1.00 4.13 C ATOM 164 CD2 TYR A 13 4.280 4.385 -5.106 1.00 4.79 C ATOM 165 CE1 TYR A 13 5.137 5.679 -7.385 1.00 4.96 C ATOM 166 CE2 TYR A 13 4.005 3.848 -6.348 1.00 5.67 C ATOM 167 CZ TYR A 13 4.436 4.497 -7.483 1.00 5.68 C ATOM 168 OH TYR A 13 4.158 3.962 -8.720 1.00 6.63 O ATOM 0 H TYR A 13 5.433 7.386 -1.441 1.00 2.32 H new ATOM 0 HA TYR A 13 4.387 8.084 -3.994 1.00 2.71 H new ATOM 0 HB2 TYR A 13 6.292 6.539 -3.594 1.00 3.18 H new ATOM 0 HB3 TYR A 13 5.196 5.384 -2.862 1.00 3.18 H new ATOM 0 HD1 TYR A 13 5.952 7.141 -6.066 1.00 4.13 H new ATOM 0 HD2 TYR A 13 3.943 3.870 -4.219 1.00 4.79 H new ATOM 0 HE1 TYR A 13 5.475 6.185 -8.277 1.00 4.96 H new ATOM 0 HE2 TYR A 13 3.454 2.923 -6.429 1.00 5.67 H new ATOM 0 HH TYR A 13 3.658 3.126 -8.610 1.00 6.63 H new ATOM 178 N CYS A 14 2.405 6.626 -1.927 1.00 1.67 N ATOM 179 CA CYS A 14 1.028 6.242 -1.699 1.00 1.32 C ATOM 180 C CYS A 14 0.174 7.479 -1.463 1.00 1.16 C ATOM 181 O CYS A 14 0.691 8.594 -1.411 1.00 1.33 O ATOM 182 CB CYS A 14 0.945 5.305 -0.514 1.00 1.13 C ATOM 183 SG CYS A 14 0.571 3.580 -0.964 1.00 1.50 S ATOM 0 H CYS A 14 2.955 6.743 -1.076 1.00 1.67 H new ATOM 0 HA CYS A 14 0.650 5.724 -2.580 1.00 1.32 H new ATOM 0 HB2 CYS A 14 1.892 5.333 0.026 1.00 1.13 H new ATOM 0 HB3 CYS A 14 0.177 5.667 0.170 1.00 1.13 H new ATOM 188 N LEU A 15 -1.129 7.286 -1.293 1.00 1.00 N ATOM 189 CA LEU A 15 -2.047 8.412 -1.322 1.00 1.03 C ATOM 190 C LEU A 15 -2.709 8.645 0.017 1.00 0.99 C ATOM 191 O LEU A 15 -2.567 9.713 0.607 1.00 1.14 O ATOM 192 CB LEU A 15 -3.122 8.207 -2.387 1.00 1.13 C ATOM 193 CG LEU A 15 -2.606 7.788 -3.761 1.00 1.24 C ATOM 194 CD1 LEU A 15 -3.753 7.698 -4.751 1.00 1.41 C ATOM 195 CD2 LEU A 15 -1.557 8.760 -4.272 1.00 1.36 C ATOM 0 H LEU A 15 -1.565 6.377 -1.137 1.00 1.00 H new ATOM 0 HA LEU A 15 -1.452 9.292 -1.565 1.00 1.03 H new ATOM 0 HB2 LEU A 15 -3.821 7.450 -2.033 1.00 1.13 H new ATOM 0 HB3 LEU A 15 -3.685 9.134 -2.495 1.00 1.13 H new ATOM 0 HG LEU A 15 -2.143 6.806 -3.659 1.00 1.24 H new ATOM 0 HD11 LEU A 15 -3.369 7.398 -5.726 1.00 1.41 H new ATOM 0 HD12 LEU A 15 -4.477 6.961 -4.403 1.00 1.41 H new ATOM 0 HD13 LEU A 15 -4.238 8.671 -4.835 1.00 1.41 H new ATOM 0 HD21 LEU A 15 -1.208 8.436 -5.252 1.00 1.36 H new ATOM 0 HD22 LEU A 15 -1.992 9.756 -4.353 1.00 1.36 H new ATOM 0 HD23 LEU A 15 -0.717 8.787 -3.578 1.00 1.36 H new ATOM 207 N HIS A 16 -3.421 7.648 0.515 1.00 0.93 N ATOM 208 CA HIS A 16 -4.281 7.889 1.670 1.00 1.00 C ATOM 209 C HIS A 16 -3.877 7.065 2.867 1.00 0.89 C ATOM 210 O HIS A 16 -4.714 6.718 3.699 1.00 1.07 O ATOM 211 CB HIS A 16 -5.753 7.658 1.323 1.00 1.12 C ATOM 212 CG HIS A 16 -6.396 8.835 0.653 1.00 1.52 C ATOM 213 ND1 HIS A 16 -6.774 9.969 1.339 1.00 1.96 N ATOM 214 CD2 HIS A 16 -6.724 9.057 -0.642 1.00 2.25 C ATOM 215 CE1 HIS A 16 -7.310 10.832 0.500 1.00 2.38 C ATOM 216 NE2 HIS A 16 -7.290 10.305 -0.707 1.00 2.63 N ATOM 0 H HIS A 16 -3.426 6.693 0.155 1.00 0.93 H new ATOM 0 HA HIS A 16 -4.153 8.937 1.942 1.00 1.00 H new ATOM 0 HB2 HIS A 16 -5.833 6.789 0.670 1.00 1.12 H new ATOM 0 HB3 HIS A 16 -6.302 7.423 2.235 1.00 1.12 H new ATOM 0 HD2 HIS A 16 -6.569 8.379 -1.468 1.00 2.25 H new ATOM 0 HE1 HIS A 16 -7.699 11.806 0.758 1.00 2.38 H new ATOM 0 HE2 HIS A 16 -7.639 10.753 -1.554 1.00 2.63 H new ATOM 225 N ASP A 17 -2.587 6.780 2.948 1.00 0.86 N ATOM 226 CA ASP A 17 -2.009 6.073 4.089 1.00 1.00 C ATOM 227 C ASP A 17 -0.567 5.711 3.798 1.00 1.18 C ATOM 228 O ASP A 17 0.337 6.154 4.493 1.00 1.70 O ATOM 229 CB ASP A 17 -2.783 4.794 4.424 1.00 1.04 C ATOM 230 CG ASP A 17 -2.453 4.263 5.807 1.00 1.63 C ATOM 231 OD1 ASP A 17 -1.491 3.473 5.927 1.00 2.24 O ATOM 232 OD2 ASP A 17 -3.147 4.618 6.776 1.00 1.85 O1- ATOM 0 H ASP A 17 -1.909 7.030 2.228 1.00 0.86 H new ATOM 0 HA ASP A 17 -2.067 6.744 4.946 1.00 1.00 H new ATOM 0 HB2 ASP A 17 -3.853 4.993 4.360 1.00 1.04 H new ATOM 0 HB3 ASP A 17 -2.556 4.030 3.681 1.00 1.04 H new ATOM 237 N GLY A 18 -0.368 4.958 2.724 1.00 0.95 N ATOM 238 CA GLY A 18 0.953 4.422 2.410 1.00 1.21 C ATOM 239 C GLY A 18 1.574 3.515 3.474 1.00 1.10 C ATOM 240 O GLY A 18 1.600 3.836 4.661 1.00 1.52 O ATOM 0 H GLY A 18 -1.098 4.705 2.058 1.00 0.95 H new ATOM 0 HA2 GLY A 18 0.885 3.862 1.477 1.00 1.21 H new ATOM 0 HA3 GLY A 18 1.630 5.257 2.232 1.00 1.21 H new ATOM 244 N VAL A 19 2.105 2.383 3.014 1.00 0.91 N ATOM 245 CA VAL A 19 2.864 1.444 3.851 1.00 1.07 C ATOM 246 C VAL A 19 3.909 0.751 2.975 1.00 1.00 C ATOM 247 O VAL A 19 3.666 0.516 1.791 1.00 1.13 O ATOM 248 CB VAL A 19 1.959 0.382 4.546 1.00 1.35 C ATOM 249 CG1 VAL A 19 2.774 -0.792 5.076 1.00 1.72 C ATOM 250 CG2 VAL A 19 1.178 1.003 5.694 1.00 1.72 C ATOM 0 H VAL A 19 2.022 2.086 2.042 1.00 0.91 H new ATOM 0 HA VAL A 19 3.339 2.012 4.651 1.00 1.07 H new ATOM 0 HB VAL A 19 1.266 0.014 3.790 1.00 1.35 H new ATOM 0 HG11 VAL A 19 2.108 -1.511 5.554 1.00 1.72 H new ATOM 0 HG12 VAL A 19 3.297 -1.274 4.250 1.00 1.72 H new ATOM 0 HG13 VAL A 19 3.501 -0.431 5.804 1.00 1.72 H new ATOM 0 HG21 VAL A 19 0.554 0.242 6.163 1.00 1.72 H new ATOM 0 HG22 VAL A 19 1.873 1.407 6.430 1.00 1.72 H new ATOM 0 HG23 VAL A 19 0.547 1.805 5.312 1.00 1.72 H new ATOM 260 N CYS A 20 5.062 0.431 3.541 1.00 1.23 N ATOM 261 CA CYS A 20 6.178 -0.077 2.756 1.00 1.28 C ATOM 262 C CYS A 20 6.367 -1.583 2.914 1.00 1.34 C ATOM 263 O CYS A 20 6.642 -2.070 4.007 1.00 1.82 O ATOM 264 CB CYS A 20 7.453 0.660 3.160 1.00 2.07 C ATOM 265 SG CYS A 20 7.734 0.740 4.959 1.00 2.91 S ATOM 0 H CYS A 20 5.250 0.514 4.540 1.00 1.23 H new ATOM 0 HA CYS A 20 5.955 0.103 1.704 1.00 1.28 H new ATOM 0 HB2 CYS A 20 8.306 0.169 2.692 1.00 2.07 H new ATOM 0 HB3 CYS A 20 7.413 1.675 2.765 1.00 2.07 H new ATOM 270 N MET A 21 6.170 -2.310 1.815 1.00 1.32 N ATOM 271 CA MET A 21 6.522 -3.728 1.733 1.00 1.75 C ATOM 272 C MET A 21 7.040 -4.027 0.334 1.00 1.74 C ATOM 273 O MET A 21 6.264 -4.068 -0.616 1.00 2.02 O ATOM 274 CB MET A 21 5.310 -4.616 1.991 1.00 2.51 C ATOM 275 CG MET A 21 4.611 -4.367 3.318 1.00 2.82 C ATOM 276 SD MET A 21 5.591 -4.908 4.732 1.00 3.92 S ATOM 277 CE MET A 21 5.831 -6.641 4.338 1.00 4.71 C ATOM 0 H MET A 21 5.763 -1.935 0.958 1.00 1.32 H new ATOM 0 HA MET A 21 7.279 -3.935 2.489 1.00 1.75 H new ATOM 0 HB2 MET A 21 4.591 -4.470 1.184 1.00 2.51 H new ATOM 0 HB3 MET A 21 5.626 -5.659 1.952 1.00 2.51 H new ATOM 0 HG2 MET A 21 4.395 -3.303 3.416 1.00 2.82 H new ATOM 0 HG3 MET A 21 3.654 -4.888 3.323 1.00 2.82 H new ATOM 0 HE1 MET A 21 6.007 -7.202 5.256 1.00 4.71 H new ATOM 0 HE2 MET A 21 4.941 -7.028 3.841 1.00 4.71 H new ATOM 0 HE3 MET A 21 6.691 -6.748 3.677 1.00 4.71 H new ATOM 287 N TYR A 22 8.338 -4.202 0.194 1.00 1.83 N ATOM 288 CA TYR A 22 8.927 -4.425 -1.091 1.00 2.13 C ATOM 289 C TYR A 22 10.274 -5.148 -1.010 1.00 2.14 C ATOM 290 O TYR A 22 10.387 -6.317 -1.360 1.00 2.40 O ATOM 291 CB TYR A 22 9.034 -3.101 -1.844 1.00 2.71 C ATOM 292 CG TYR A 22 9.815 -1.992 -1.159 1.00 3.84 C ATOM 293 CD1 TYR A 22 9.362 -1.439 0.031 1.00 4.63 C ATOM 294 CD2 TYR A 22 10.994 -1.499 -1.699 1.00 4.47 C ATOM 295 CE1 TYR A 22 10.058 -0.425 0.659 1.00 5.78 C ATOM 296 CE2 TYR A 22 11.698 -0.490 -1.074 1.00 5.70 C ATOM 297 CZ TYR A 22 11.265 0.026 0.088 1.00 6.28 C ATOM 298 OH TYR A 22 11.915 1.065 0.710 1.00 7.53 O ATOM 0 H TYR A 22 9.002 -4.192 0.968 1.00 1.83 H new ATOM 0 HA TYR A 22 8.272 -5.095 -1.648 1.00 2.13 H new ATOM 0 HB2 TYR A 22 9.496 -3.296 -2.812 1.00 2.71 H new ATOM 0 HB3 TYR A 22 8.025 -2.737 -2.039 1.00 2.71 H new ATOM 0 HD1 TYR A 22 8.449 -1.808 0.474 1.00 4.63 H new ATOM 0 HD2 TYR A 22 11.367 -1.912 -2.624 1.00 4.47 H new ATOM 0 HE1 TYR A 22 9.684 0.015 1.572 1.00 5.78 H new ATOM 0 HE2 TYR A 22 12.605 -0.112 -1.523 1.00 5.70 H new ATOM 0 HH TYR A 22 12.735 1.280 0.217 1.00 7.53 H new ATOM 308 N ILE A 23 11.286 -4.450 -0.574 1.00 2.41 N ATOM 309 CA ILE A 23 12.627 -5.027 -0.449 1.00 2.77 C ATOM 310 C ILE A 23 12.656 -6.153 0.587 1.00 2.70 C ATOM 311 O ILE A 23 12.891 -5.940 1.775 1.00 3.19 O ATOM 312 CB ILE A 23 13.674 -3.976 -0.060 1.00 3.44 C ATOM 313 CG1 ILE A 23 13.130 -3.149 1.089 1.00 3.72 C ATOM 314 CG2 ILE A 23 14.040 -3.106 -1.252 1.00 4.09 C ATOM 315 CD1 ILE A 23 14.203 -2.598 2.003 1.00 4.45 C ATOM 0 H ILE A 23 11.222 -3.471 -0.293 1.00 2.41 H new ATOM 0 HA ILE A 23 12.875 -5.426 -1.432 1.00 2.77 H new ATOM 0 HB ILE A 23 14.591 -4.471 0.261 1.00 3.44 H new ATOM 0 HG12 ILE A 23 12.548 -2.320 0.685 1.00 3.72 H new ATOM 0 HG13 ILE A 23 12.446 -3.763 1.675 1.00 3.72 H new ATOM 0 HG21 ILE A 23 14.784 -2.369 -0.950 1.00 4.09 H new ATOM 0 HG22 ILE A 23 14.450 -3.730 -2.046 1.00 4.09 H new ATOM 0 HG23 ILE A 23 13.149 -2.594 -1.616 1.00 4.09 H new ATOM 0 HD11 ILE A 23 13.739 -2.018 2.801 1.00 4.45 H new ATOM 0 HD12 ILE A 23 14.770 -3.422 2.436 1.00 4.45 H new ATOM 0 HD13 ILE A 23 14.874 -1.957 1.431 1.00 4.45 H new ATOM 327 N GLU A 24 12.422 -7.351 0.118 1.00 2.60 N ATOM 328 CA GLU A 24 12.338 -8.512 0.980 1.00 3.07 C ATOM 329 C GLU A 24 13.414 -9.512 0.628 1.00 3.27 C ATOM 330 O GLU A 24 13.552 -10.541 1.286 1.00 3.87 O ATOM 331 CB GLU A 24 10.973 -9.162 0.800 1.00 3.33 C ATOM 332 CG GLU A 24 9.831 -8.302 1.324 1.00 3.38 C ATOM 333 CD GLU A 24 8.526 -9.060 1.467 1.00 4.16 C ATOM 334 OE1 GLU A 24 8.459 -9.971 2.317 1.00 4.58 O1- ATOM 335 OE2 GLU A 24 7.566 -8.743 0.744 1.00 4.66 O ATOM 0 H GLU A 24 12.284 -7.554 -0.872 1.00 2.60 H new ATOM 0 HA GLU A 24 12.476 -8.198 2.015 1.00 3.07 H new ATOM 0 HB2 GLU A 24 10.811 -9.366 -0.258 1.00 3.33 H new ATOM 0 HB3 GLU A 24 10.963 -10.122 1.315 1.00 3.33 H new ATOM 0 HG2 GLU A 24 10.111 -7.889 2.293 1.00 3.38 H new ATOM 0 HG3 GLU A 24 9.681 -7.459 0.650 1.00 3.38 H new ATOM 342 N ALA A 25 14.170 -9.182 -0.420 1.00 3.00 N ATOM 343 CA ALA A 25 15.036 -10.134 -1.107 1.00 3.24 C ATOM 344 C ALA A 25 14.168 -11.158 -1.832 1.00 3.22 C ATOM 345 O ALA A 25 14.662 -12.115 -2.421 1.00 3.55 O ATOM 346 CB ALA A 25 16.022 -10.808 -0.155 1.00 3.60 C ATOM 0 H ALA A 25 14.197 -8.242 -0.816 1.00 3.00 H new ATOM 0 HA ALA A 25 15.643 -9.594 -1.834 1.00 3.24 H new ATOM 0 HB1 ALA A 25 16.645 -11.508 -0.712 1.00 3.60 H new ATOM 0 HB2 ALA A 25 16.653 -10.051 0.311 1.00 3.60 H new ATOM 0 HB3 ALA A 25 15.472 -11.347 0.617 1.00 3.60 H new ATOM 352 N LEU A 26 12.855 -10.921 -1.794 1.00 2.95 N ATOM 353 CA LEU A 26 11.902 -11.725 -2.521 1.00 3.07 C ATOM 354 C LEU A 26 11.497 -10.932 -3.734 1.00 2.88 C ATOM 355 O LEU A 26 10.724 -11.378 -4.585 1.00 3.06 O ATOM 356 CB LEU A 26 10.678 -12.053 -1.656 1.00 3.16 C ATOM 357 CG LEU A 26 10.983 -12.704 -0.304 1.00 3.58 C ATOM 358 CD1 LEU A 26 9.697 -12.960 0.466 1.00 3.83 C ATOM 359 CD2 LEU A 26 11.756 -13.997 -0.495 1.00 4.03 C ATOM 0 H LEU A 26 12.434 -10.164 -1.255 1.00 2.95 H new ATOM 0 HA LEU A 26 12.347 -12.678 -2.807 1.00 3.07 H new ATOM 0 HB2 LEU A 26 10.122 -11.132 -1.479 1.00 3.16 H new ATOM 0 HB3 LEU A 26 10.023 -12.717 -2.220 1.00 3.16 H new ATOM 0 HG LEU A 26 11.601 -12.018 0.275 1.00 3.58 H new ATOM 0 HD11 LEU A 26 9.933 -13.423 1.424 1.00 3.83 H new ATOM 0 HD12 LEU A 26 9.181 -12.015 0.637 1.00 3.83 H new ATOM 0 HD13 LEU A 26 9.054 -13.626 -0.110 1.00 3.83 H new ATOM 0 HD21 LEU A 26 11.963 -14.444 0.477 1.00 4.03 H new ATOM 0 HD22 LEU A 26 11.165 -14.689 -1.094 1.00 4.03 H new ATOM 0 HD23 LEU A 26 12.696 -13.787 -1.005 1.00 4.03 H new ATOM 371 N ASP A 27 12.004 -9.699 -3.739 1.00 2.65 N ATOM 372 CA ASP A 27 11.915 -8.801 -4.882 1.00 2.62 C ATOM 373 C ASP A 27 10.499 -8.306 -4.975 1.00 2.33 C ATOM 374 O ASP A 27 9.811 -8.479 -5.977 1.00 2.57 O ATOM 375 CB ASP A 27 12.363 -9.490 -6.175 1.00 3.12 C ATOM 376 CG ASP A 27 12.576 -8.508 -7.313 1.00 3.46 C ATOM 377 OD1 ASP A 27 13.561 -7.740 -7.278 1.00 3.76 O ATOM 378 OD2 ASP A 27 11.757 -8.500 -8.256 1.00 3.65 O1- ATOM 0 H ASP A 27 12.492 -9.295 -2.940 1.00 2.65 H new ATOM 0 HA ASP A 27 12.590 -7.956 -4.743 1.00 2.62 H new ATOM 0 HB2 ASP A 27 13.289 -10.034 -5.991 1.00 3.12 H new ATOM 0 HB3 ASP A 27 11.614 -10.225 -6.469 1.00 3.12 H new ATOM 383 N LYS A 28 10.062 -7.713 -3.887 1.00 1.95 N ATOM 384 CA LYS A 28 8.685 -7.302 -3.763 1.00 1.76 C ATOM 385 C LYS A 28 8.545 -5.798 -3.975 1.00 1.52 C ATOM 386 O LYS A 28 9.533 -5.069 -4.076 1.00 1.65 O ATOM 387 CB LYS A 28 8.130 -7.728 -2.404 1.00 1.84 C ATOM 388 CG LYS A 28 8.208 -9.233 -2.143 1.00 2.30 C ATOM 389 CD LYS A 28 7.002 -9.979 -2.713 1.00 2.89 C ATOM 390 CE LYS A 28 6.962 -9.968 -4.233 1.00 3.26 C ATOM 391 NZ LYS A 28 7.967 -10.891 -4.825 1.00 3.89 N1+ ATOM 0 H LYS A 28 10.643 -7.505 -3.075 1.00 1.95 H new ATOM 0 HA LYS A 28 8.101 -7.796 -4.539 1.00 1.76 H new ATOM 0 HB2 LYS A 28 8.677 -7.205 -1.620 1.00 1.84 H new ATOM 0 HB3 LYS A 28 7.090 -7.411 -2.333 1.00 1.84 H new ATOM 0 HG2 LYS A 28 9.122 -9.630 -2.585 1.00 2.30 H new ATOM 0 HG3 LYS A 28 8.270 -9.412 -1.070 1.00 2.30 H new ATOM 0 HD2 LYS A 28 7.021 -11.011 -2.363 1.00 2.89 H new ATOM 0 HD3 LYS A 28 6.087 -9.529 -2.327 1.00 2.89 H new ATOM 0 HE2 LYS A 28 5.966 -10.252 -4.571 1.00 3.26 H new ATOM 0 HE3 LYS A 28 7.144 -8.955 -4.593 1.00 3.26 H new ATOM 0 HZ1 LYS A 28 7.988 -10.766 -5.857 1.00 3.89 H new ATOM 0 HZ2 LYS A 28 8.906 -10.680 -4.432 1.00 3.89 H new ATOM 0 HZ3 LYS A 28 7.710 -11.874 -4.601 1.00 3.89 H new ATOM 405 N TYR A 29 7.306 -5.370 -4.084 1.00 1.44 N ATOM 406 CA TYR A 29 6.934 -3.995 -4.376 1.00 1.40 C ATOM 407 C TYR A 29 5.456 -3.843 -4.086 1.00 1.23 C ATOM 408 O TYR A 29 4.607 -4.295 -4.851 1.00 1.40 O ATOM 409 CB TYR A 29 7.225 -3.597 -5.836 1.00 1.87 C ATOM 410 CG TYR A 29 6.825 -4.638 -6.869 1.00 2.22 C ATOM 411 CD1 TYR A 29 7.616 -5.754 -7.100 1.00 2.79 C ATOM 412 CD2 TYR A 29 5.656 -4.502 -7.611 1.00 2.66 C ATOM 413 CE1 TYR A 29 7.257 -6.701 -8.039 1.00 3.55 C ATOM 414 CE2 TYR A 29 5.292 -5.444 -8.551 1.00 3.59 C ATOM 415 CZ TYR A 29 6.085 -6.548 -8.749 1.00 3.95 C ATOM 416 OH TYR A 29 5.742 -7.484 -9.698 1.00 4.98 O ATOM 0 H TYR A 29 6.501 -5.986 -3.969 1.00 1.44 H new ATOM 0 HA TYR A 29 7.533 -3.333 -3.750 1.00 1.40 H new ATOM 0 HB2 TYR A 29 6.702 -2.667 -6.056 1.00 1.87 H new ATOM 0 HB3 TYR A 29 8.291 -3.395 -5.938 1.00 1.87 H new ATOM 0 HD1 TYR A 29 8.528 -5.884 -6.536 1.00 2.79 H new ATOM 0 HD2 TYR A 29 5.022 -3.643 -7.448 1.00 2.66 H new ATOM 0 HE1 TYR A 29 7.891 -7.557 -8.216 1.00 3.55 H new ATOM 0 HE2 TYR A 29 4.388 -5.314 -9.128 1.00 3.59 H new ATOM 0 HH TYR A 29 4.888 -7.235 -10.110 1.00 4.98 H new ATOM 426 N ALA A 30 5.149 -3.247 -2.963 1.00 1.14 N ATOM 427 CA ALA A 30 3.778 -3.064 -2.570 1.00 1.14 C ATOM 428 C ALA A 30 3.659 -1.886 -1.637 1.00 1.02 C ATOM 429 O ALA A 30 4.622 -1.494 -0.966 1.00 1.19 O ATOM 430 CB ALA A 30 3.238 -4.324 -1.903 1.00 1.34 C ATOM 0 H ALA A 30 5.834 -2.879 -2.303 1.00 1.14 H new ATOM 0 HA ALA A 30 3.185 -2.868 -3.463 1.00 1.14 H new ATOM 0 HB1 ALA A 30 2.199 -4.166 -1.613 1.00 1.34 H new ATOM 0 HB2 ALA A 30 3.296 -5.159 -2.601 1.00 1.34 H new ATOM 0 HB3 ALA A 30 3.832 -4.550 -1.017 1.00 1.34 H new ATOM 436 N CYS A 31 2.483 -1.324 -1.604 1.00 0.92 N ATOM 437 CA CYS A 31 2.186 -0.243 -0.712 1.00 0.90 C ATOM 438 C CYS A 31 0.819 -0.496 -0.132 1.00 0.99 C ATOM 439 O CYS A 31 -0.117 -0.849 -0.850 1.00 1.26 O ATOM 440 CB CYS A 31 2.237 1.097 -1.445 1.00 1.07 C ATOM 441 SG CYS A 31 2.199 2.547 -0.344 1.00 1.33 S ATOM 0 H CYS A 31 1.702 -1.605 -2.198 1.00 0.92 H new ATOM 0 HA CYS A 31 2.927 -0.192 0.085 1.00 0.90 H new ATOM 0 HB2 CYS A 31 3.144 1.135 -2.048 1.00 1.07 H new ATOM 0 HB3 CYS A 31 1.394 1.155 -2.134 1.00 1.07 H new ATOM 446 N ASN A 32 0.702 -0.352 1.164 1.00 0.95 N ATOM 447 CA ASN A 32 -0.533 -0.660 1.821 1.00 1.09 C ATOM 448 C ASN A 32 -1.134 0.630 2.302 1.00 1.04 C ATOM 449 O ASN A 32 -0.735 1.191 3.310 1.00 1.34 O ATOM 450 CB ASN A 32 -0.300 -1.631 2.978 1.00 1.42 C ATOM 451 CG ASN A 32 -1.593 -2.095 3.621 1.00 2.05 C ATOM 452 OD1 ASN A 32 -2.626 -2.201 2.960 1.00 2.53 O ATOM 453 ND2 ASN A 32 -1.544 -2.371 4.913 1.00 2.56 N ATOM 0 H ASN A 32 1.447 -0.024 1.779 1.00 0.95 H new ATOM 0 HA ASN A 32 -1.219 -1.150 1.130 1.00 1.09 H new ATOM 0 HB2 ASN A 32 0.252 -2.498 2.614 1.00 1.42 H new ATOM 0 HB3 ASN A 32 0.323 -1.149 3.731 1.00 1.42 H new ATOM 0 HD21 ASN A 32 -2.384 -2.685 5.400 1.00 2.56 H new ATOM 0 HD22 ASN A 32 -0.667 -2.270 5.423 1.00 2.56 H new ATOM 460 N CYS A 33 -2.074 1.108 1.538 1.00 0.88 N ATOM 461 CA CYS A 33 -2.718 2.341 1.814 1.00 0.89 C ATOM 462 C CYS A 33 -3.841 2.123 2.830 1.00 0.89 C ATOM 463 O CYS A 33 -3.629 1.485 3.860 1.00 1.13 O ATOM 464 CB CYS A 33 -3.209 2.841 0.476 1.00 0.87 C ATOM 465 SG CYS A 33 -3.699 4.576 0.398 1.00 1.43 S ATOM 0 H CYS A 33 -2.412 0.640 0.698 1.00 0.88 H new ATOM 0 HA CYS A 33 -2.060 3.082 2.267 1.00 0.89 H new ATOM 0 HB2 CYS A 33 -2.423 2.675 -0.260 1.00 0.87 H new ATOM 0 HB3 CYS A 33 -4.061 2.232 0.175 1.00 0.87 H new ATOM 470 N VAL A 34 -5.031 2.606 2.546 1.00 0.73 N ATOM 471 CA VAL A 34 -6.108 2.502 3.506 1.00 0.74 C ATOM 472 C VAL A 34 -7.185 1.611 2.929 1.00 0.62 C ATOM 473 O VAL A 34 -7.282 1.475 1.707 1.00 0.58 O ATOM 474 CB VAL A 34 -6.681 3.898 3.858 1.00 0.82 C ATOM 475 CG1 VAL A 34 -7.334 4.539 2.647 1.00 1.00 C ATOM 476 CG2 VAL A 34 -7.657 3.813 5.025 1.00 1.02 C ATOM 0 H VAL A 34 -5.276 3.069 1.670 1.00 0.73 H new ATOM 0 HA VAL A 34 -5.727 2.068 4.431 1.00 0.74 H new ATOM 0 HB VAL A 34 -5.849 4.532 4.165 1.00 0.82 H new ATOM 0 HG11 VAL A 34 -7.728 5.518 2.921 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -6.595 4.654 1.854 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -8.148 3.906 2.295 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -8.043 4.807 5.250 1.00 1.02 H new ATOM 0 HG22 VAL A 34 -8.484 3.154 4.760 1.00 1.02 H new ATOM 0 HG23 VAL A 34 -7.143 3.417 5.901 1.00 1.02 H new ATOM 486 N VAL A 35 -7.934 0.936 3.789 1.00 0.62 N ATOM 487 CA VAL A 35 -9.076 0.167 3.335 1.00 0.58 C ATOM 488 C VAL A 35 -10.081 1.094 2.680 1.00 0.56 C ATOM 489 O VAL A 35 -10.929 1.705 3.333 1.00 0.91 O ATOM 490 CB VAL A 35 -9.722 -0.655 4.468 1.00 0.67 C ATOM 491 CG1 VAL A 35 -9.852 0.161 5.745 1.00 1.16 C ATOM 492 CG2 VAL A 35 -11.078 -1.198 4.046 1.00 1.28 C ATOM 0 H VAL A 35 -7.771 0.907 4.795 1.00 0.62 H new ATOM 0 HA VAL A 35 -8.725 -0.558 2.601 1.00 0.58 H new ATOM 0 HB VAL A 35 -9.062 -1.498 4.673 1.00 0.67 H new ATOM 0 HG11 VAL A 35 -10.311 -0.450 6.522 1.00 1.16 H new ATOM 0 HG12 VAL A 35 -8.864 0.483 6.073 1.00 1.16 H new ATOM 0 HG13 VAL A 35 -10.474 1.036 5.556 1.00 1.16 H new ATOM 0 HG21 VAL A 35 -11.510 -1.774 4.865 1.00 1.28 H new ATOM 0 HG22 VAL A 35 -11.740 -0.369 3.796 1.00 1.28 H new ATOM 0 HG23 VAL A 35 -10.957 -1.841 3.174 1.00 1.28 H new ATOM 502 N GLY A 36 -9.918 1.237 1.385 1.00 0.47 N ATOM 503 CA GLY A 36 -10.759 2.120 0.627 1.00 0.50 C ATOM 504 C GLY A 36 -10.013 2.669 -0.554 1.00 0.53 C ATOM 505 O GLY A 36 -10.612 3.196 -1.491 1.00 0.62 O ATOM 0 H GLY A 36 -9.208 0.750 0.838 1.00 0.47 H new ATOM 0 HA2 GLY A 36 -11.646 1.585 0.288 1.00 0.50 H new ATOM 0 HA3 GLY A 36 -11.102 2.938 1.260 1.00 0.50 H new ATOM 509 N TYR A 37 -8.690 2.534 -0.514 1.00 0.54 N ATOM 510 CA TYR A 37 -7.873 2.916 -1.643 1.00 0.60 C ATOM 511 C TYR A 37 -6.692 1.969 -1.798 1.00 0.57 C ATOM 512 O TYR A 37 -5.725 2.044 -1.038 1.00 0.65 O ATOM 513 CB TYR A 37 -7.322 4.340 -1.485 1.00 0.75 C ATOM 514 CG TYR A 37 -8.359 5.433 -1.336 1.00 0.83 C ATOM 515 CD1 TYR A 37 -8.877 6.079 -2.450 1.00 0.99 C ATOM 516 CD2 TYR A 37 -8.833 5.803 -0.084 1.00 0.83 C ATOM 517 CE1 TYR A 37 -9.840 7.058 -2.325 1.00 1.13 C ATOM 518 CE2 TYR A 37 -9.798 6.786 0.050 1.00 0.94 C ATOM 519 CZ TYR A 37 -10.230 7.469 -1.044 1.00 1.09 C ATOM 520 OH TYR A 37 -11.266 8.380 -0.953 1.00 1.24 O ATOM 0 H TYR A 37 -8.172 2.166 0.284 1.00 0.54 H new ATOM 0 HA TYR A 37 -8.514 2.870 -2.523 1.00 0.60 H new ATOM 0 HB2 TYR A 37 -6.669 4.362 -0.612 1.00 0.75 H new ATOM 0 HB3 TYR A 37 -6.702 4.568 -2.352 1.00 0.75 H new ATOM 0 HD1 TYR A 37 -8.519 5.810 -3.433 1.00 0.99 H new ATOM 0 HD2 TYR A 37 -8.443 5.317 0.798 1.00 0.83 H new ATOM 0 HE1 TYR A 37 -10.287 7.502 -3.202 1.00 1.13 H new ATOM 0 HE2 TYR A 37 -10.208 7.011 1.023 1.00 0.94 H new ATOM 0 HH TYR A 37 -11.441 8.583 -0.010 1.00 1.24 H new ATOM 530 N ILE A 38 -6.770 1.064 -2.758 1.00 0.54 N ATOM 531 CA ILE A 38 -5.583 0.377 -3.218 1.00 0.58 C ATOM 532 C ILE A 38 -5.673 0.060 -4.706 1.00 0.67 C ATOM 533 O ILE A 38 -6.649 -0.472 -5.195 1.00 0.80 O ATOM 534 CB ILE A 38 -5.251 -0.890 -2.404 1.00 0.68 C ATOM 535 CG1 ILE A 38 -3.731 -0.959 -2.264 1.00 0.91 C ATOM 536 CG2 ILE A 38 -5.827 -2.153 -3.033 1.00 1.04 C ATOM 537 CD1 ILE A 38 -3.152 -2.352 -2.132 1.00 1.42 C ATOM 0 H ILE A 38 -7.634 0.792 -3.228 1.00 0.54 H new ATOM 0 HA ILE A 38 -4.756 1.068 -3.055 1.00 0.58 H new ATOM 0 HB ILE A 38 -5.716 -0.829 -1.420 1.00 0.68 H new ATOM 0 HG12 ILE A 38 -3.281 -0.478 -3.133 1.00 0.91 H new ATOM 0 HG13 ILE A 38 -3.437 -0.378 -1.390 1.00 0.91 H new ATOM 0 HG21 ILE A 38 -5.565 -3.016 -2.421 1.00 1.04 H new ATOM 0 HG22 ILE A 38 -6.912 -2.067 -3.093 1.00 1.04 H new ATOM 0 HG23 ILE A 38 -5.417 -2.280 -4.035 1.00 1.04 H new ATOM 0 HD11 ILE A 38 -2.068 -2.288 -2.039 1.00 1.42 H new ATOM 0 HD12 ILE A 38 -3.565 -2.835 -1.246 1.00 1.42 H new ATOM 0 HD13 ILE A 38 -3.406 -2.937 -3.016 1.00 1.42 H new ATOM 549 N GLY A 39 -4.666 0.456 -5.428 1.00 0.67 N ATOM 550 CA GLY A 39 -4.627 0.205 -6.847 1.00 0.81 C ATOM 551 C GLY A 39 -3.222 0.323 -7.322 1.00 0.74 C ATOM 552 O GLY A 39 -2.696 1.437 -7.399 1.00 0.68 O ATOM 0 H GLY A 39 -3.856 0.956 -5.060 1.00 0.67 H new ATOM 0 HA2 GLY A 39 -5.015 -0.790 -7.064 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -5.263 0.917 -7.373 1.00 0.81 H new ATOM 556 N GLU A 40 -2.602 -0.827 -7.556 1.00 0.85 N ATOM 557 CA GLU A 40 -1.177 -0.925 -7.826 1.00 0.84 C ATOM 558 C GLU A 40 -0.423 -0.696 -6.527 1.00 0.83 C ATOM 559 O GLU A 40 0.425 -1.485 -6.115 1.00 1.04 O ATOM 560 CB GLU A 40 -0.738 0.085 -8.890 1.00 0.81 C ATOM 561 CG GLU A 40 0.722 -0.043 -9.279 1.00 0.89 C ATOM 562 CD GLU A 40 1.008 -1.345 -10.001 1.00 1.55 C ATOM 563 OE1 GLU A 40 1.051 -2.402 -9.335 1.00 2.26 O1- ATOM 564 OE2 GLU A 40 1.198 -1.322 -11.233 1.00 1.93 O ATOM 0 H GLU A 40 -3.082 -1.727 -7.563 1.00 0.85 H new ATOM 0 HA GLU A 40 -0.954 -1.918 -8.217 1.00 0.84 H new ATOM 0 HB2 GLU A 40 -1.355 -0.044 -9.779 1.00 0.81 H new ATOM 0 HB3 GLU A 40 -0.920 1.094 -8.519 1.00 0.81 H new ATOM 0 HG2 GLU A 40 1.001 0.794 -9.918 1.00 0.89 H new ATOM 0 HG3 GLU A 40 1.342 0.019 -8.384 1.00 0.89 H new ATOM 571 N ARG A 41 -0.778 0.389 -5.877 1.00 0.76 N ATOM 572 CA ARG A 41 -0.185 0.758 -4.616 1.00 0.98 C ATOM 573 C ARG A 41 -1.196 1.412 -3.658 1.00 1.11 C ATOM 574 O ARG A 41 -1.051 1.303 -2.445 1.00 1.84 O ATOM 575 CB ARG A 41 1.031 1.655 -4.900 1.00 1.09 C ATOM 576 CG ARG A 41 0.768 2.738 -5.952 1.00 1.19 C ATOM 577 CD ARG A 41 -0.019 3.922 -5.399 1.00 1.09 C ATOM 578 NE ARG A 41 -0.698 4.684 -6.458 1.00 1.27 N ATOM 579 CZ ARG A 41 -0.406 5.945 -6.794 1.00 1.66 C ATOM 580 NH1 ARG A 41 0.614 6.574 -6.230 1.00 2.28 N1+ ATOM 581 NH2 ARG A 41 -1.136 6.573 -7.707 1.00 2.14 N ATOM 0 H ARG A 41 -1.488 1.041 -6.211 1.00 0.76 H new ATOM 0 HA ARG A 41 0.146 -0.140 -4.095 1.00 0.98 H new ATOM 0 HB2 ARG A 41 1.344 2.132 -3.971 1.00 1.09 H new ATOM 0 HB3 ARG A 41 1.861 1.032 -5.233 1.00 1.09 H new ATOM 0 HG2 ARG A 41 1.720 3.093 -6.347 1.00 1.19 H new ATOM 0 HG3 ARG A 41 0.220 2.301 -6.787 1.00 1.19 H new ATOM 0 HD2 ARG A 41 -0.758 3.562 -4.683 1.00 1.09 H new ATOM 0 HD3 ARG A 41 0.657 4.582 -4.855 1.00 1.09 H new ATOM 0 HE ARG A 41 -1.445 4.217 -6.973 1.00 1.27 H new ATOM 0 HH11 ARG A 41 1.185 6.097 -5.533 1.00 2.28 H new ATOM 0 HH12 ARG A 41 0.829 7.536 -6.493 1.00 2.28 H new ATOM 0 HH21 ARG A 41 -1.919 6.094 -8.152 1.00 2.14 H new ATOM 0 HH22 ARG A 41 -0.914 7.535 -7.964 1.00 2.14 H new ATOM 595 N CYS A 42 -2.237 2.049 -4.207 1.00 0.80 N ATOM 596 CA CYS A 42 -3.251 2.754 -3.405 1.00 0.87 C ATOM 597 C CYS A 42 -4.086 3.667 -4.279 1.00 0.83 C ATOM 598 O CYS A 42 -3.585 4.709 -4.677 1.00 1.12 O ATOM 599 CB CYS A 42 -2.613 3.635 -2.311 1.00 1.23 C ATOM 600 SG CYS A 42 -3.747 4.896 -1.602 1.00 1.78 S ATOM 0 H CYS A 42 -2.402 2.092 -5.213 1.00 0.80 H new ATOM 0 HA CYS A 42 -3.865 1.979 -2.945 1.00 0.87 H new ATOM 0 HB2 CYS A 42 -2.254 2.993 -1.507 1.00 1.23 H new ATOM 0 HB3 CYS A 42 -1.742 4.140 -2.729 1.00 1.23 H new ATOM 605 N GLN A 43 -5.322 3.252 -4.623 1.00 0.66 N ATOM 606 CA GLN A 43 -6.336 4.214 -5.093 1.00 0.81 C ATOM 607 C GLN A 43 -7.623 3.551 -5.573 1.00 0.77 C ATOM 608 O GLN A 43 -8.424 4.187 -6.258 1.00 0.91 O ATOM 609 CB GLN A 43 -5.781 5.107 -6.201 1.00 1.02 C ATOM 610 CG GLN A 43 -5.366 4.352 -7.454 1.00 1.32 C ATOM 611 CD GLN A 43 -4.604 5.223 -8.434 1.00 1.59 C ATOM 612 OE1 GLN A 43 -3.375 5.275 -8.401 1.00 2.23 O ATOM 613 NE2 GLN A 43 -5.323 5.918 -9.302 1.00 1.80 N ATOM 0 H GLN A 43 -5.636 2.282 -4.586 1.00 0.66 H new ATOM 0 HA GLN A 43 -6.586 4.820 -4.222 1.00 0.81 H new ATOM 0 HB2 GLN A 43 -6.535 5.848 -6.468 1.00 1.02 H new ATOM 0 HB3 GLN A 43 -4.920 5.653 -5.816 1.00 1.02 H new ATOM 0 HG2 GLN A 43 -4.746 3.501 -7.172 1.00 1.32 H new ATOM 0 HG3 GLN A 43 -6.254 3.952 -7.943 1.00 1.32 H new ATOM 0 HE21 GLN A 43 -6.340 5.846 -9.295 1.00 1.80 H new ATOM 0 HE22 GLN A 43 -4.859 6.526 -9.978 1.00 1.80 H new ATOM 622 N TYR A 44 -7.839 2.294 -5.216 1.00 0.69 N ATOM 623 CA TYR A 44 -9.028 1.589 -5.670 1.00 0.80 C ATOM 624 C TYR A 44 -9.556 0.627 -4.625 1.00 0.68 C ATOM 625 O TYR A 44 -8.888 -0.319 -4.227 1.00 0.92 O ATOM 626 CB TYR A 44 -8.738 0.823 -6.969 1.00 1.00 C ATOM 627 CG TYR A 44 -8.557 1.689 -8.193 1.00 1.36 C ATOM 628 CD1 TYR A 44 -9.636 2.350 -8.762 1.00 1.82 C ATOM 629 CD2 TYR A 44 -7.305 1.860 -8.769 1.00 1.88 C ATOM 630 CE1 TYR A 44 -9.476 3.146 -9.878 1.00 2.41 C ATOM 631 CE2 TYR A 44 -7.137 2.654 -9.886 1.00 2.55 C ATOM 632 CZ TYR A 44 -8.222 3.266 -10.457 1.00 2.70 C ATOM 633 OH TYR A 44 -8.062 4.095 -11.544 1.00 3.45 O ATOM 0 H TYR A 44 -7.216 1.747 -4.622 1.00 0.69 H new ATOM 0 HA TYR A 44 -9.793 2.344 -5.851 1.00 0.80 H new ATOM 0 HB2 TYR A 44 -7.837 0.226 -6.828 1.00 1.00 H new ATOM 0 HB3 TYR A 44 -9.556 0.126 -7.153 1.00 1.00 H new ATOM 0 HD1 TYR A 44 -10.617 2.240 -8.324 1.00 1.82 H new ATOM 0 HD2 TYR A 44 -6.449 1.364 -8.336 1.00 1.88 H new ATOM 0 HE1 TYR A 44 -10.321 3.672 -10.297 1.00 2.41 H new ATOM 0 HE2 TYR A 44 -6.153 2.792 -10.309 1.00 2.55 H new ATOM 0 HH TYR A 44 -7.127 4.074 -11.836 1.00 3.45 H new ATOM 643 N ARG A 45 -10.762 0.889 -4.168 1.00 0.61 N ATOM 644 CA ARG A 45 -11.530 -0.103 -3.439 1.00 0.65 C ATOM 645 C ARG A 45 -11.005 -0.362 -2.032 1.00 0.50 C ATOM 646 O ARG A 45 -9.891 0.012 -1.662 1.00 0.54 O ATOM 647 CB ARG A 45 -11.527 -1.424 -4.213 1.00 0.85 C ATOM 648 CG ARG A 45 -12.297 -1.396 -5.526 1.00 1.09 C ATOM 649 CD ARG A 45 -11.389 -1.084 -6.705 1.00 1.31 C ATOM 650 NE ARG A 45 -10.366 -2.115 -6.894 1.00 2.04 N ATOM 651 CZ ARG A 45 -9.988 -2.582 -8.085 1.00 2.68 C ATOM 652 NH1 ARG A 45 -10.596 -2.162 -9.190 1.00 2.74 N1+ ATOM 653 NH2 ARG A 45 -9.013 -3.481 -8.167 1.00 3.65 N ATOM 0 H ARG A 45 -11.235 1.785 -4.288 1.00 0.61 H new ATOM 0 HA ARG A 45 -12.538 0.299 -3.341 1.00 0.65 H new ATOM 0 HB2 ARG A 45 -10.494 -1.706 -4.419 1.00 0.85 H new ATOM 0 HB3 ARG A 45 -11.949 -2.202 -3.577 1.00 0.85 H new ATOM 0 HG2 ARG A 45 -12.781 -2.360 -5.685 1.00 1.09 H new ATOM 0 HG3 ARG A 45 -13.088 -0.648 -5.468 1.00 1.09 H new ATOM 0 HD2 ARG A 45 -11.988 -0.996 -7.611 1.00 1.31 H new ATOM 0 HD3 ARG A 45 -10.907 -0.119 -6.547 1.00 1.31 H new ATOM 0 HE ARG A 45 -9.915 -2.500 -6.064 1.00 2.04 H new ATOM 0 HH11 ARG A 45 -11.353 -1.481 -9.128 1.00 2.74 H new ATOM 0 HH12 ARG A 45 -10.305 -2.520 -10.100 1.00 2.74 H new ATOM 0 HH21 ARG A 45 -8.554 -3.814 -7.319 1.00 3.65 H new ATOM 0 HH22 ARG A 45 -8.724 -3.838 -9.078 1.00 3.65 H new ATOM 667 N ASP A 46 -11.825 -1.067 -1.278 1.00 0.47 N ATOM 668 CA ASP A 46 -11.532 -1.411 0.108 1.00 0.48 C ATOM 669 C ASP A 46 -10.882 -2.779 0.151 1.00 0.47 C ATOM 670 O ASP A 46 -10.997 -3.498 1.143 1.00 0.53 O ATOM 671 CB ASP A 46 -12.818 -1.437 0.951 1.00 0.61 C ATOM 672 CG ASP A 46 -13.620 -0.148 0.899 1.00 1.32 C ATOM 673 OD1 ASP A 46 -13.351 0.762 1.711 1.00 2.02 O ATOM 674 OD2 ASP A 46 -14.545 -0.050 0.070 1.00 1.89 O1- ATOM 0 H ASP A 46 -12.722 -1.422 -1.609 1.00 0.47 H new ATOM 0 HA ASP A 46 -10.861 -0.657 0.521 1.00 0.48 H new ATOM 0 HB2 ASP A 46 -13.448 -2.258 0.608 1.00 0.61 H new ATOM 0 HB3 ASP A 46 -12.556 -1.648 1.988 1.00 0.61 H new ATOM 679 N LEU A 47 -10.181 -3.108 -0.933 1.00 0.54 N ATOM 680 CA LEU A 47 -9.674 -4.457 -1.183 1.00 0.65 C ATOM 681 C LEU A 47 -8.969 -5.052 0.026 1.00 0.71 C ATOM 682 O LEU A 47 -9.254 -6.178 0.420 1.00 0.97 O ATOM 683 CB LEU A 47 -8.717 -4.454 -2.377 1.00 0.78 C ATOM 684 CG LEU A 47 -9.317 -3.978 -3.702 1.00 1.11 C ATOM 685 CD1 LEU A 47 -8.283 -4.057 -4.816 1.00 1.65 C ATOM 686 CD2 LEU A 47 -10.539 -4.800 -4.071 1.00 1.80 C ATOM 0 H LEU A 47 -9.947 -2.441 -1.668 1.00 0.54 H new ATOM 0 HA LEU A 47 -10.542 -5.080 -1.400 1.00 0.65 H new ATOM 0 HB2 LEU A 47 -7.865 -3.819 -2.135 1.00 0.78 H new ATOM 0 HB3 LEU A 47 -8.333 -5.465 -2.515 1.00 0.78 H new ATOM 0 HG LEU A 47 -9.623 -2.939 -3.577 1.00 1.11 H new ATOM 0 HD11 LEU A 47 -8.728 -3.715 -5.750 1.00 1.65 H new ATOM 0 HD12 LEU A 47 -7.431 -3.425 -4.567 1.00 1.65 H new ATOM 0 HD13 LEU A 47 -7.949 -5.088 -4.930 1.00 1.65 H new ATOM 0 HD21 LEU A 47 -10.947 -4.442 -5.016 1.00 1.80 H new ATOM 0 HD22 LEU A 47 -10.256 -5.848 -4.172 1.00 1.80 H new ATOM 0 HD23 LEU A 47 -11.293 -4.701 -3.290 1.00 1.80 H new ATOM 698 N LYS A 48 -8.091 -4.276 0.636 1.00 0.61 N ATOM 699 CA LYS A 48 -7.200 -4.794 1.671 1.00 0.74 C ATOM 700 C LYS A 48 -7.946 -5.360 2.873 1.00 0.78 C ATOM 701 O LYS A 48 -7.752 -6.513 3.241 1.00 0.96 O ATOM 702 CB LYS A 48 -6.223 -3.715 2.110 1.00 0.76 C ATOM 703 CG LYS A 48 -6.826 -2.325 2.159 1.00 0.70 C ATOM 704 CD LYS A 48 -5.771 -1.293 2.493 1.00 0.89 C ATOM 705 CE LYS A 48 -4.921 -0.918 1.283 1.00 0.88 C ATOM 706 NZ LYS A 48 -4.145 -2.079 0.764 1.00 1.99 N1+ ATOM 0 H LYS A 48 -7.972 -3.283 0.436 1.00 0.61 H new ATOM 0 HA LYS A 48 -6.652 -5.625 1.228 1.00 0.74 H new ATOM 0 HB2 LYS A 48 -5.837 -3.968 3.097 1.00 0.76 H new ATOM 0 HB3 LYS A 48 -5.373 -3.708 1.427 1.00 0.76 H new ATOM 0 HG2 LYS A 48 -7.282 -2.087 1.198 1.00 0.70 H new ATOM 0 HG3 LYS A 48 -7.620 -2.294 2.905 1.00 0.70 H new ATOM 0 HD2 LYS A 48 -6.254 -0.398 2.886 1.00 0.89 H new ATOM 0 HD3 LYS A 48 -5.125 -1.679 3.282 1.00 0.89 H new ATOM 0 HE2 LYS A 48 -5.565 -0.531 0.494 1.00 0.88 H new ATOM 0 HE3 LYS A 48 -4.235 -0.117 1.557 1.00 0.88 H new ATOM 0 HZ1 LYS A 48 -3.370 -1.737 0.161 1.00 1.99 H new ATOM 0 HZ2 LYS A 48 -3.751 -2.617 1.562 1.00 1.99 H new ATOM 0 HZ3 LYS A 48 -4.772 -2.694 0.207 1.00 1.99 H new ATOM 720 N TRP A 49 -8.783 -4.551 3.492 1.00 0.68 N ATOM 721 CA TRP A 49 -9.466 -4.972 4.701 1.00 0.79 C ATOM 722 C TRP A 49 -10.876 -5.477 4.408 1.00 0.77 C ATOM 723 O TRP A 49 -11.263 -6.555 4.852 1.00 0.93 O ATOM 724 CB TRP A 49 -9.502 -3.817 5.707 1.00 0.87 C ATOM 725 CG TRP A 49 -10.070 -4.191 7.045 1.00 1.56 C ATOM 726 CD1 TRP A 49 -9.452 -4.919 8.021 1.00 2.49 C ATOM 727 CD2 TRP A 49 -11.366 -3.851 7.559 1.00 2.15 C ATOM 728 NE1 TRP A 49 -10.282 -5.056 9.106 1.00 3.08 N ATOM 729 CE2 TRP A 49 -11.463 -4.411 8.847 1.00 2.86 C ATOM 730 CE3 TRP A 49 -12.455 -3.134 7.056 1.00 2.83 C ATOM 731 CZ2 TRP A 49 -12.600 -4.268 9.639 1.00 3.65 C ATOM 732 CZ3 TRP A 49 -13.582 -2.993 7.842 1.00 3.81 C ATOM 733 CH2 TRP A 49 -13.648 -3.562 9.121 1.00 4.04 C ATOM 0 H TRP A 49 -9.006 -3.605 3.182 1.00 0.68 H new ATOM 0 HA TRP A 49 -8.909 -5.805 5.131 1.00 0.79 H new ATOM 0 HB2 TRP A 49 -8.489 -3.438 5.846 1.00 0.87 H new ATOM 0 HB3 TRP A 49 -10.092 -3.002 5.288 1.00 0.87 H new ATOM 0 HD1 TRP A 49 -8.455 -5.328 7.950 1.00 2.49 H new ATOM 0 HE1 TRP A 49 -10.056 -5.557 9.965 1.00 3.08 H new ATOM 0 HE3 TRP A 49 -12.416 -2.697 6.069 1.00 2.83 H new ATOM 0 HZ2 TRP A 49 -12.651 -4.700 10.627 1.00 3.65 H new ATOM 0 HZ3 TRP A 49 -14.426 -2.435 7.465 1.00 3.81 H new ATOM 0 HH2 TRP A 49 -14.546 -3.440 9.709 1.00 4.04 H new ATOM 744 N TRP A 50 -11.641 -4.703 3.650 1.00 0.65 N ATOM 745 CA TRP A 50 -13.075 -4.940 3.559 1.00 0.74 C ATOM 746 C TRP A 50 -13.464 -5.744 2.322 1.00 0.74 C ATOM 747 O TRP A 50 -14.153 -6.759 2.430 1.00 0.95 O ATOM 748 CB TRP A 50 -13.833 -3.614 3.592 1.00 0.78 C ATOM 749 CG TRP A 50 -15.267 -3.766 3.982 1.00 1.19 C ATOM 750 CD1 TRP A 50 -15.738 -4.337 5.125 1.00 2.04 C ATOM 751 CD2 TRP A 50 -16.415 -3.337 3.244 1.00 1.52 C ATOM 752 NE1 TRP A 50 -17.109 -4.300 5.141 1.00 2.43 N ATOM 753 CE2 TRP A 50 -17.550 -3.690 3.998 1.00 2.06 C ATOM 754 CE3 TRP A 50 -16.593 -2.690 2.021 1.00 2.11 C ATOM 755 CZ2 TRP A 50 -18.844 -3.416 3.566 1.00 2.58 C ATOM 756 CZ3 TRP A 50 -17.877 -2.419 1.594 1.00 2.81 C ATOM 757 CH2 TRP A 50 -18.989 -2.784 2.363 1.00 2.86 C ATOM 0 H TRP A 50 -11.299 -3.917 3.097 1.00 0.65 H new ATOM 0 HA TRP A 50 -13.353 -5.540 4.425 1.00 0.74 H new ATOM 0 HB2 TRP A 50 -13.342 -2.939 4.293 1.00 0.78 H new ATOM 0 HB3 TRP A 50 -13.778 -3.147 2.609 1.00 0.78 H new ATOM 0 HD1 TRP A 50 -15.122 -4.758 5.906 1.00 2.04 H new ATOM 0 HE1 TRP A 50 -17.703 -4.667 5.884 1.00 2.43 H new ATOM 0 HE3 TRP A 50 -15.742 -2.406 1.420 1.00 2.11 H new ATOM 0 HZ2 TRP A 50 -19.703 -3.693 4.160 1.00 2.58 H new ATOM 0 HZ3 TRP A 50 -18.027 -1.916 0.650 1.00 2.81 H new ATOM 0 HH2 TRP A 50 -19.981 -2.562 1.998 1.00 2.86 H new ATOM 768 N GLU A 51 -13.008 -5.303 1.151 1.00 0.59 N ATOM 769 CA GLU A 51 -13.460 -5.879 -0.111 1.00 0.67 C ATOM 770 C GLU A 51 -12.983 -7.313 -0.262 1.00 0.78 C ATOM 771 O GLU A 51 -13.766 -8.211 -0.569 1.00 0.93 O ATOM 772 CB GLU A 51 -12.969 -5.047 -1.303 1.00 0.66 C ATOM 773 CG GLU A 51 -13.731 -3.761 -1.519 1.00 0.69 C ATOM 774 CD GLU A 51 -15.201 -3.996 -1.796 1.00 0.89 C ATOM 775 OE1 GLU A 51 -15.525 -4.517 -2.884 1.00 1.26 O ATOM 776 OE2 GLU A 51 -16.034 -3.659 -0.936 1.00 1.35 O1- ATOM 0 H GLU A 51 -12.327 -4.550 1.051 1.00 0.59 H new ATOM 0 HA GLU A 51 -14.550 -5.871 -0.098 1.00 0.67 H new ATOM 0 HB2 GLU A 51 -11.915 -4.811 -1.157 1.00 0.66 H new ATOM 0 HB3 GLU A 51 -13.038 -5.653 -2.207 1.00 0.66 H new ATOM 0 HG2 GLU A 51 -13.628 -3.129 -0.637 1.00 0.69 H new ATOM 0 HG3 GLU A 51 -13.290 -3.217 -2.354 1.00 0.69 H new ATOM 783 N LEU A 52 -11.699 -7.520 -0.045 1.00 0.77 N ATOM 784 CA LEU A 52 -11.103 -8.832 -0.238 1.00 0.94 C ATOM 785 C LEU A 52 -10.669 -9.431 1.081 1.00 1.07 C ATOM 786 O LEU A 52 -10.814 -10.632 1.300 1.00 1.21 O ATOM 787 CB LEU A 52 -9.896 -8.715 -1.155 1.00 0.99 C ATOM 788 CG LEU A 52 -10.140 -7.953 -2.446 1.00 0.96 C ATOM 789 CD1 LEU A 52 -8.872 -7.920 -3.288 1.00 1.11 C ATOM 790 CD2 LEU A 52 -11.288 -8.570 -3.233 1.00 1.06 C ATOM 0 H LEU A 52 -11.047 -6.799 0.265 1.00 0.77 H new ATOM 0 HA LEU A 52 -11.853 -9.484 -0.687 1.00 0.94 H new ATOM 0 HB2 LEU A 52 -9.090 -8.225 -0.609 1.00 0.99 H new ATOM 0 HB3 LEU A 52 -9.549 -9.718 -1.403 1.00 0.99 H new ATOM 0 HG LEU A 52 -10.417 -6.930 -2.192 1.00 0.96 H new ATOM 0 HD11 LEU A 52 -9.062 -7.371 -4.210 1.00 1.11 H new ATOM 0 HD12 LEU A 52 -8.077 -7.427 -2.729 1.00 1.11 H new ATOM 0 HD13 LEU A 52 -8.568 -8.939 -3.529 1.00 1.11 H new ATOM 0 HD21 LEU A 52 -11.443 -8.006 -4.153 1.00 1.06 H new ATOM 0 HD22 LEU A 52 -11.047 -9.605 -3.477 1.00 1.06 H new ATOM 0 HD23 LEU A 52 -12.197 -8.542 -2.633 1.00 1.06 H new ATOM 802 N ARG A 53 -10.132 -8.577 1.941 1.00 1.07 N ATOM 803 CA ARG A 53 -9.539 -8.994 3.219 1.00 1.33 C ATOM 804 C ARG A 53 -8.300 -9.854 2.970 1.00 1.96 C ATOM 805 O ARG A 53 -8.433 -11.089 2.878 1.00 2.76 O ATOM 806 CB ARG A 53 -10.547 -9.763 4.089 1.00 1.61 C ATOM 807 CG ARG A 53 -10.016 -10.103 5.476 1.00 2.11 C ATOM 808 CD ARG A 53 -10.979 -10.995 6.248 1.00 2.68 C ATOM 809 NE ARG A 53 -10.478 -11.298 7.588 1.00 3.40 N ATOM 810 CZ ARG A 53 -10.724 -12.432 8.251 1.00 4.25 C ATOM 811 NH1 ARG A 53 -11.500 -13.375 7.729 1.00 4.59 N1+ ATOM 812 NH2 ARG A 53 -10.188 -12.615 9.448 1.00 5.09 N ATOM 813 OXT ARG A 53 -7.192 -9.290 2.852 1.00 2.40 O ATOM 0 H ARG A 53 -10.092 -7.571 1.778 1.00 1.07 H new ATOM 0 HA ARG A 53 -9.251 -8.092 3.760 1.00 1.33 H new ATOM 0 HB2 ARG A 53 -11.455 -9.168 4.192 1.00 1.61 H new ATOM 0 HB3 ARG A 53 -10.826 -10.685 3.579 1.00 1.61 H new ATOM 0 HG2 ARG A 53 -9.052 -10.603 5.383 1.00 2.11 H new ATOM 0 HG3 ARG A 53 -9.845 -9.183 6.035 1.00 2.11 H new ATOM 0 HD2 ARG A 53 -11.949 -10.503 6.324 1.00 2.68 H new ATOM 0 HD3 ARG A 53 -11.135 -11.924 5.699 1.00 2.68 H new ATOM 0 HE ARG A 53 -9.900 -10.595 8.049 1.00 3.40 H new ATOM 0 HH11 ARG A 53 -11.918 -13.240 6.809 1.00 4.59 H new ATOM 0 HH12 ARG A 53 -11.678 -14.235 8.248 1.00 4.59 H new ATOM 0 HH21 ARG A 53 -9.593 -11.894 9.856 1.00 5.09 H new ATOM 0 HH22 ARG A 53 -10.370 -13.477 9.962 1.00 5.09 H new TER 827 ARG A 53