USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 485 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 45 HIS : no HD1:sc= -0.374 K(o=-0.28,f=-4.6) USER MOD Set 1.2: A 50 LYS NZ :NH3+ -169:sc= -0.158 (180deg=0) USER MOD Set 1.3: A 66 HIS : no HE2:sc= 0.251 K(o=-0.28,f=-7.7!) USER MOD Set 2.1: A 20 HIS : no HE2:sc= 0.628 K(o=0.53,f=-3.1!) USER MOD Set 2.2: A 53 HIS : no HD1:sc= -0.0951 X(o=0.53,f=0.63) USER MOD Set 3.1: A 17 HIS : no HD1:sc= 0 X(o=-0.56,f=-0.56) USER MOD Set 3.2: A 30 HIS : no HE2:sc= -0.561 K(o=-0.56,f=-2.8) USER MOD Single : A 5 THR OG1 : rot 160:sc= -0.0721 USER MOD Single : A 6 TYR OH : rot 99:sc= 1.49 USER MOD Single : A 8 ASN : amide:sc= -0.555 X(o=-0.56,f=-0.9) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 150:sc= 0.973 (180deg=-1.69!) USER MOD Single : A 12 ASN : amide:sc= -0.907 K(o=-0.91,f=-0.15) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 152:sc= 1.19 (180deg=1.11) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= -0.206 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 151:sc= 1.07 (180deg=-0.968) USER MOD Single : A 43 SER OG : rot 87:sc= 1.24 USER MOD Single : A 46 LYS NZ :NH3+ -175:sc= 1.1 (180deg=0.667) USER MOD Single : A 49 CYS SG : rot 180:sc= 0.103 USER MOD Single : A 51 THR OG1 : rot 155:sc= 1.22 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 169:sc= 1.19 (180deg=0.579) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= 0.0244 K(o=0.024,f=-4.4!) USER MOD Single : A 57 ASN : amide:sc= -0.107 K(o=-0.11,f=-2.6!) USER MOD Single : A 60 THR OG1 : rot 27:sc= 1.01 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 CYS SG : rot 180:sc= -0.733 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 8.394 3.054 -9.283 1.00 0.00 N ATOM 14 CA ASP A 2 8.426 1.902 -10.155 1.00 0.00 C ATOM 15 C ASP A 2 7.870 0.717 -9.355 1.00 0.00 C ATOM 16 O ASP A 2 6.662 0.483 -9.402 1.00 0.00 O ATOM 17 CB ASP A 2 9.824 1.695 -10.741 1.00 0.00 C ATOM 18 CG ASP A 2 10.932 1.913 -9.721 1.00 0.00 C ATOM 19 OD1 ASP A 2 11.216 0.935 -9.004 1.00 0.00 O ATOM 20 OD2 ASP A 2 11.387 3.076 -9.595 1.00 0.00 O ATOM 0 HA ASP A 2 7.798 2.033 -11.036 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.899 0.684 -11.141 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.967 2.380 -11.577 1.00 0.00 H new ATOM 25 N VAL A 3 8.699 0.043 -8.552 1.00 0.00 N ATOM 26 CA VAL A 3 8.286 -1.013 -7.634 1.00 0.00 C ATOM 27 C VAL A 3 9.158 -0.966 -6.377 1.00 0.00 C ATOM 28 O VAL A 3 10.366 -0.769 -6.471 1.00 0.00 O ATOM 29 CB VAL A 3 8.302 -2.380 -8.346 1.00 0.00 C ATOM 30 CG1 VAL A 3 9.668 -2.719 -8.959 1.00 0.00 C ATOM 31 CG2 VAL A 3 7.868 -3.514 -7.408 1.00 0.00 C ATOM 0 H VAL A 3 9.702 0.225 -8.525 1.00 0.00 H new ATOM 0 HA VAL A 3 7.257 -0.855 -7.312 1.00 0.00 H new ATOM 0 HB VAL A 3 7.582 -2.292 -9.159 1.00 0.00 H new ATOM 0 HG11 VAL A 3 9.617 -3.693 -9.446 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.936 -1.960 -9.694 1.00 0.00 H new ATOM 0 HG13 VAL A 3 10.423 -2.746 -8.173 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.892 -4.461 -7.947 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.548 -3.563 -6.557 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.855 -3.325 -7.053 1.00 0.00 H new ATOM 41 N VAL A 4 8.548 -1.113 -5.196 1.00 0.00 N ATOM 42 CA VAL A 4 9.257 -1.148 -3.920 1.00 0.00 C ATOM 43 C VAL A 4 8.747 -2.346 -3.134 1.00 0.00 C ATOM 44 O VAL A 4 7.690 -2.899 -3.446 1.00 0.00 O ATOM 45 CB VAL A 4 9.047 0.171 -3.153 1.00 0.00 C ATOM 46 CG1 VAL A 4 9.604 0.147 -1.715 1.00 0.00 C ATOM 47 CG2 VAL A 4 9.727 1.328 -3.884 1.00 0.00 C ATOM 0 H VAL A 4 7.537 -1.212 -5.102 1.00 0.00 H new ATOM 0 HA VAL A 4 10.330 -1.252 -4.078 1.00 0.00 H new ATOM 0 HB VAL A 4 7.966 0.303 -3.103 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.420 1.109 -1.237 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.110 -0.641 -1.147 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.677 -0.044 -1.743 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.569 2.252 -3.329 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.796 1.130 -3.963 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.302 1.427 -4.883 1.00 0.00 H new ATOM 57 N THR A 5 9.490 -2.727 -2.093 1.00 0.00 N ATOM 58 CA THR A 5 8.939 -3.540 -1.039 1.00 0.00 C ATOM 59 C THR A 5 9.345 -3.024 0.337 1.00 0.00 C ATOM 60 O THR A 5 10.481 -2.603 0.543 1.00 0.00 O ATOM 61 CB THR A 5 9.347 -5.008 -1.252 1.00 0.00 C ATOM 62 OG1 THR A 5 8.766 -5.787 -0.238 1.00 0.00 O ATOM 63 CG2 THR A 5 10.863 -5.242 -1.234 1.00 0.00 C ATOM 0 H THR A 5 10.472 -2.479 -1.969 1.00 0.00 H new ATOM 0 HA THR A 5 7.851 -3.479 -1.078 1.00 0.00 H new ATOM 0 HB THR A 5 8.995 -5.289 -2.245 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.738 -6.725 -0.521 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.070 -6.301 -1.391 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.330 -4.660 -2.028 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.268 -4.932 -0.270 1.00 0.00 H new ATOM 71 N TYR A 6 8.401 -3.099 1.279 1.00 0.00 N ATOM 72 CA TYR A 6 8.699 -3.053 2.701 1.00 0.00 C ATOM 73 C TYR A 6 9.261 -4.419 3.103 1.00 0.00 C ATOM 74 O TYR A 6 8.502 -5.384 3.246 1.00 0.00 O ATOM 75 CB TYR A 6 7.457 -2.688 3.527 1.00 0.00 C ATOM 76 CG TYR A 6 6.616 -1.572 2.946 1.00 0.00 C ATOM 77 CD1 TYR A 6 7.016 -0.228 3.048 1.00 0.00 C ATOM 78 CD2 TYR A 6 5.486 -1.903 2.184 1.00 0.00 C ATOM 79 CE1 TYR A 6 6.274 0.769 2.392 1.00 0.00 C ATOM 80 CE2 TYR A 6 4.700 -0.903 1.601 1.00 0.00 C ATOM 81 CZ TYR A 6 5.085 0.439 1.722 1.00 0.00 C ATOM 82 OH TYR A 6 4.437 1.373 0.979 1.00 0.00 O ATOM 0 H TYR A 6 7.407 -3.194 1.069 1.00 0.00 H new ATOM 0 HA TYR A 6 9.434 -2.273 2.903 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.834 -3.576 3.633 1.00 0.00 H new ATOM 0 HB3 TYR A 6 7.776 -2.400 4.529 1.00 0.00 H new ATOM 0 HD1 TYR A 6 7.888 0.037 3.627 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.220 -2.941 2.046 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.619 1.792 2.403 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.802 -1.164 1.061 1.00 0.00 H new ATOM 0 HH TYR A 6 4.664 1.254 0.033 1.00 0.00 H new ATOM 92 N GLU A 7 10.586 -4.527 3.248 1.00 0.00 N ATOM 93 CA GLU A 7 11.217 -5.753 3.711 1.00 0.00 C ATOM 94 C GLU A 7 11.029 -5.944 5.219 1.00 0.00 C ATOM 95 O GLU A 7 11.906 -5.712 6.047 1.00 0.00 O ATOM 96 CB GLU A 7 12.666 -5.871 3.259 1.00 0.00 C ATOM 97 CG GLU A 7 13.531 -4.627 3.510 1.00 0.00 C ATOM 98 CD GLU A 7 15.010 -4.954 3.331 1.00 0.00 C ATOM 99 OE1 GLU A 7 15.499 -5.802 4.110 1.00 0.00 O ATOM 100 OE2 GLU A 7 15.618 -4.363 2.414 1.00 0.00 O ATOM 0 H GLU A 7 11.240 -3.771 3.048 1.00 0.00 H new ATOM 0 HA GLU A 7 10.703 -6.586 3.231 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.121 -6.720 3.769 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.680 -6.095 2.192 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.243 -3.833 2.821 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.355 -4.253 4.519 1.00 0.00 H new ATOM 107 N ASN A 8 9.830 -6.397 5.551 1.00 0.00 N ATOM 108 CA ASN A 8 9.364 -6.618 6.908 1.00 0.00 C ATOM 109 C ASN A 8 10.023 -7.858 7.471 1.00 0.00 C ATOM 110 O ASN A 8 10.534 -8.691 6.720 1.00 0.00 O ATOM 111 CB ASN A 8 7.854 -6.834 6.908 1.00 0.00 C ATOM 112 CG ASN A 8 7.115 -5.752 6.140 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.422 -4.575 6.261 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.171 -6.158 5.303 1.00 0.00 N ATOM 0 H ASN A 8 9.126 -6.630 4.851 1.00 0.00 H new ATOM 0 HA ASN A 8 9.615 -5.747 7.514 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.629 -7.806 6.469 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.493 -6.857 7.936 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.671 -5.478 4.730 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.945 -7.150 5.232 1.00 0.00 H new ATOM 121 N LYS A 9 9.952 -8.013 8.792 1.00 0.00 N ATOM 122 CA LYS A 9 10.462 -9.193 9.444 1.00 0.00 C ATOM 123 C LYS A 9 9.409 -10.296 9.394 1.00 0.00 C ATOM 124 O LYS A 9 9.762 -11.450 9.162 1.00 0.00 O ATOM 125 CB LYS A 9 10.891 -8.868 10.879 1.00 0.00 C ATOM 126 CG LYS A 9 11.881 -7.696 10.979 1.00 0.00 C ATOM 127 CD LYS A 9 13.117 -7.820 10.073 1.00 0.00 C ATOM 128 CE LYS A 9 13.912 -9.112 10.329 1.00 0.00 C ATOM 129 NZ LYS A 9 15.116 -9.192 9.475 1.00 0.00 N ATOM 0 H LYS A 9 9.542 -7.326 9.425 1.00 0.00 H new ATOM 0 HA LYS A 9 11.349 -9.550 8.920 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.005 -8.635 11.469 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.345 -9.754 11.322 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.357 -6.773 10.731 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.213 -7.606 12.013 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.802 -7.792 9.030 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.767 -6.960 10.233 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.206 -9.156 11.378 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.274 -9.975 10.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.626 -10.076 9.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.834 -9.175 8.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.737 -8.382 9.673 1.00 0.00 H new ATOM 143 N LYS A 10 8.125 -9.958 9.581 1.00 0.00 N ATOM 144 CA LYS A 10 7.074 -10.968 9.427 1.00 0.00 C ATOM 145 C LYS A 10 7.100 -11.559 8.013 1.00 0.00 C ATOM 146 O LYS A 10 7.078 -12.776 7.844 1.00 0.00 O ATOM 147 CB LYS A 10 5.697 -10.465 9.902 1.00 0.00 C ATOM 148 CG LYS A 10 4.775 -9.772 8.886 1.00 0.00 C ATOM 149 CD LYS A 10 4.035 -10.655 7.861 1.00 0.00 C ATOM 150 CE LYS A 10 3.814 -12.131 8.231 1.00 0.00 C ATOM 151 NZ LYS A 10 3.047 -12.815 7.170 1.00 0.00 N ATOM 0 H LYS A 10 7.798 -9.025 9.831 1.00 0.00 H new ATOM 0 HA LYS A 10 7.285 -11.800 10.099 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.156 -11.318 10.311 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.865 -9.770 10.725 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.027 -9.209 9.444 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.372 -9.047 8.333 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.060 -10.206 7.670 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.591 -10.622 6.924 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.775 -12.626 8.371 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.279 -12.200 9.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.318 -13.819 7.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.030 -12.737 7.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.253 -12.371 6.252 1.00 0.00 H new ATOM 165 N GLY A 11 7.123 -10.699 6.995 1.00 0.00 N ATOM 166 CA GLY A 11 7.026 -11.121 5.608 1.00 0.00 C ATOM 167 C GLY A 11 6.940 -9.891 4.714 1.00 0.00 C ATOM 168 O GLY A 11 6.109 -9.003 4.953 1.00 0.00 O ATOM 0 H GLY A 11 7.210 -9.690 7.115 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.894 -11.722 5.337 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.147 -11.749 5.467 1.00 0.00 H new ATOM 172 N ASN A 12 7.842 -9.822 3.734 1.00 0.00 N ATOM 173 CA ASN A 12 8.030 -8.680 2.849 1.00 0.00 C ATOM 174 C ASN A 12 6.711 -8.325 2.158 1.00 0.00 C ATOM 175 O ASN A 12 5.994 -9.219 1.706 1.00 0.00 O ATOM 176 CB ASN A 12 9.106 -8.994 1.795 1.00 0.00 C ATOM 177 CG ASN A 12 10.532 -9.170 2.327 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.459 -9.316 1.538 1.00 0.00 O ATOM 179 ND2 ASN A 12 10.756 -9.172 3.642 1.00 0.00 N ATOM 0 H ASN A 12 8.483 -10.589 3.530 1.00 0.00 H new ATOM 0 HA ASN A 12 8.358 -7.828 3.445 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.819 -9.906 1.271 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.110 -8.191 1.058 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.704 -9.296 3.998 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.979 -9.050 4.292 1.00 0.00 H new ATOM 186 N VAL A 13 6.391 -7.030 2.082 1.00 0.00 N ATOM 187 CA VAL A 13 5.220 -6.525 1.370 1.00 0.00 C ATOM 188 C VAL A 13 5.704 -5.773 0.139 1.00 0.00 C ATOM 189 O VAL A 13 6.321 -4.715 0.279 1.00 0.00 O ATOM 190 CB VAL A 13 4.399 -5.601 2.278 1.00 0.00 C ATOM 191 CG1 VAL A 13 3.345 -4.825 1.483 1.00 0.00 C ATOM 192 CG2 VAL A 13 3.681 -6.404 3.354 1.00 0.00 C ATOM 0 H VAL A 13 6.947 -6.296 2.520 1.00 0.00 H new ATOM 0 HA VAL A 13 4.576 -7.352 1.072 1.00 0.00 H new ATOM 0 HB VAL A 13 5.100 -4.901 2.732 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.782 -4.180 2.158 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.837 -4.215 0.725 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.665 -5.526 0.999 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.104 -5.730 3.987 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.010 -7.123 2.884 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.414 -6.935 3.962 1.00 0.00 H new ATOM 202 N THR A 14 5.435 -6.310 -1.049 1.00 0.00 N ATOM 203 CA THR A 14 5.774 -5.663 -2.308 1.00 0.00 C ATOM 204 C THR A 14 4.643 -4.719 -2.719 1.00 0.00 C ATOM 205 O THR A 14 3.487 -4.931 -2.349 1.00 0.00 O ATOM 206 CB THR A 14 6.098 -6.729 -3.369 1.00 0.00 C ATOM 207 OG1 THR A 14 6.714 -6.149 -4.501 1.00 0.00 O ATOM 208 CG2 THR A 14 4.877 -7.544 -3.810 1.00 0.00 C ATOM 0 H THR A 14 4.973 -7.212 -1.163 1.00 0.00 H new ATOM 0 HA THR A 14 6.670 -5.051 -2.198 1.00 0.00 H new ATOM 0 HB THR A 14 6.789 -7.420 -2.886 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.911 -6.847 -5.160 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.179 -8.276 -4.559 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.453 -8.060 -2.948 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.129 -6.876 -4.237 1.00 0.00 H new ATOM 216 N PHE A 15 4.968 -3.677 -3.486 1.00 0.00 N ATOM 217 CA PHE A 15 3.984 -2.797 -4.092 1.00 0.00 C ATOM 218 C PHE A 15 4.568 -2.201 -5.371 1.00 0.00 C ATOM 219 O PHE A 15 5.622 -1.562 -5.352 1.00 0.00 O ATOM 220 CB PHE A 15 3.498 -1.720 -3.109 1.00 0.00 C ATOM 221 CG PHE A 15 4.553 -0.797 -2.539 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.453 -1.285 -1.574 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.561 0.570 -2.880 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.362 -0.413 -0.963 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.438 1.451 -2.227 1.00 0.00 C ATOM 226 CZ PHE A 15 6.326 0.958 -1.257 1.00 0.00 C ATOM 0 H PHE A 15 5.932 -3.423 -3.702 1.00 0.00 H new ATOM 0 HA PHE A 15 3.098 -3.375 -4.353 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.749 -1.110 -3.615 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.996 -2.218 -2.279 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.443 -2.331 -1.305 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.893 0.940 -3.643 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.091 -0.796 -0.265 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.430 2.503 -2.470 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.984 1.637 -0.735 1.00 0.00 H new ATOM 236 N ASP A 16 3.870 -2.424 -6.488 1.00 0.00 N ATOM 237 CA ASP A 16 4.182 -1.749 -7.738 1.00 0.00 C ATOM 238 C ASP A 16 3.713 -0.304 -7.601 1.00 0.00 C ATOM 239 O ASP A 16 2.516 -0.015 -7.642 1.00 0.00 O ATOM 240 CB ASP A 16 3.537 -2.430 -8.948 1.00 0.00 C ATOM 241 CG ASP A 16 4.497 -3.307 -9.733 1.00 0.00 C ATOM 242 OD1 ASP A 16 5.085 -4.219 -9.120 1.00 0.00 O ATOM 243 OD2 ASP A 16 4.614 -3.038 -10.951 1.00 0.00 O ATOM 0 H ASP A 16 3.083 -3.071 -6.546 1.00 0.00 H new ATOM 0 HA ASP A 16 5.256 -1.793 -7.919 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.698 -3.037 -8.609 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.130 -1.666 -9.611 1.00 0.00 H new ATOM 248 N HIS A 17 4.678 0.591 -7.433 1.00 0.00 N ATOM 249 CA HIS A 17 4.502 2.015 -7.248 1.00 0.00 C ATOM 250 C HIS A 17 3.813 2.569 -8.495 1.00 0.00 C ATOM 251 O HIS A 17 2.743 3.165 -8.431 1.00 0.00 O ATOM 252 CB HIS A 17 5.911 2.604 -7.082 1.00 0.00 C ATOM 253 CG HIS A 17 6.056 3.790 -6.185 1.00 0.00 C ATOM 254 ND1 HIS A 17 7.186 4.068 -5.458 1.00 0.00 N ATOM 255 CD2 HIS A 17 5.152 4.794 -5.967 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.960 5.215 -4.807 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.731 5.689 -5.064 1.00 0.00 N ATOM 0 H HIS A 17 5.661 0.320 -7.423 1.00 0.00 H new ATOM 0 HA HIS A 17 3.891 2.263 -6.380 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.564 1.816 -6.708 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.279 2.881 -8.070 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.171 4.879 -6.411 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.675 5.698 -4.158 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.306 6.532 -4.678 1.00 0.00 H new ATOM 265 N LYS A 18 4.445 2.320 -9.643 1.00 0.00 N ATOM 266 CA LYS A 18 3.976 2.716 -10.954 1.00 0.00 C ATOM 267 C LYS A 18 2.582 2.138 -11.199 1.00 0.00 C ATOM 268 O LYS A 18 1.694 2.875 -11.595 1.00 0.00 O ATOM 269 CB LYS A 18 5.052 2.423 -12.007 1.00 0.00 C ATOM 270 CG LYS A 18 4.594 1.536 -13.150 1.00 0.00 C ATOM 271 CD LYS A 18 4.869 0.067 -12.805 1.00 0.00 C ATOM 272 CE LYS A 18 3.882 -0.811 -13.586 1.00 0.00 C ATOM 273 NZ LYS A 18 4.146 -2.249 -13.398 1.00 0.00 N ATOM 0 H LYS A 18 5.332 1.817 -9.677 1.00 0.00 H new ATOM 0 HA LYS A 18 3.831 3.794 -11.029 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.406 3.368 -12.418 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.903 1.950 -11.516 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.530 1.684 -13.334 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.117 1.809 -14.067 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.895 -0.196 -13.062 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.756 -0.098 -11.733 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.865 -0.585 -13.265 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.943 -0.568 -14.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.260 -2.782 -13.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.837 -2.570 -14.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.527 -2.410 -12.444 1.00 0.00 H new ATOM 287 N ALA A 19 2.356 0.850 -10.934 1.00 0.00 N ATOM 288 CA ALA A 19 1.013 0.286 -11.051 1.00 0.00 C ATOM 289 C ALA A 19 0.010 1.095 -10.235 1.00 0.00 C ATOM 290 O ALA A 19 -0.999 1.553 -10.762 1.00 0.00 O ATOM 291 CB ALA A 19 0.951 -1.157 -10.581 1.00 0.00 C ATOM 0 H ALA A 19 3.074 0.188 -10.641 1.00 0.00 H new ATOM 0 HA ALA A 19 0.760 0.325 -12.111 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.067 -1.531 -10.688 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.626 -1.765 -11.183 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.250 -1.212 -9.534 1.00 0.00 H new ATOM 297 N HIS A 20 0.293 1.284 -8.943 1.00 0.00 N ATOM 298 CA HIS A 20 -0.588 2.058 -8.084 1.00 0.00 C ATOM 299 C HIS A 20 -0.721 3.492 -8.612 1.00 0.00 C ATOM 300 O HIS A 20 -1.713 4.165 -8.361 1.00 0.00 O ATOM 301 CB HIS A 20 -0.116 1.992 -6.623 1.00 0.00 C ATOM 302 CG HIS A 20 -0.422 0.664 -5.967 1.00 0.00 C ATOM 303 ND1 HIS A 20 0.172 -0.534 -6.273 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.402 0.412 -5.041 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.449 -1.484 -5.550 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.422 -0.962 -4.782 1.00 0.00 N ATOM 0 H HIS A 20 1.121 0.912 -8.478 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.587 1.623 -8.103 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.958 2.172 -6.585 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.593 2.791 -6.055 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.941 -0.678 -6.927 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.048 1.150 -4.589 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.198 -2.534 -5.582 1.00 0.00 H new ATOM 314 N ALA A 21 0.255 3.970 -9.376 1.00 0.00 N ATOM 315 CA ALA A 21 0.146 5.272 -10.014 1.00 0.00 C ATOM 316 C ALA A 21 -0.826 5.210 -11.203 1.00 0.00 C ATOM 317 O ALA A 21 -1.846 5.878 -11.225 1.00 0.00 O ATOM 318 CB ALA A 21 1.539 5.779 -10.400 1.00 0.00 C ATOM 0 H ALA A 21 1.127 3.476 -9.567 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.274 5.994 -9.314 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.452 6.755 -10.878 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.155 5.867 -9.505 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.003 5.076 -11.092 1.00 0.00 H new ATOM 324 N GLU A 22 -0.539 4.385 -12.199 1.00 0.00 N ATOM 325 CA GLU A 22 -1.221 4.353 -13.487 1.00 0.00 C ATOM 326 C GLU A 22 -2.652 3.827 -13.341 1.00 0.00 C ATOM 327 O GLU A 22 -3.580 4.364 -13.940 1.00 0.00 O ATOM 328 CB GLU A 22 -0.367 3.569 -14.504 1.00 0.00 C ATOM 329 CG GLU A 22 -0.266 2.068 -14.186 1.00 0.00 C ATOM 330 CD GLU A 22 0.948 1.357 -14.784 1.00 0.00 C ATOM 331 OE1 GLU A 22 1.847 2.050 -15.305 1.00 0.00 O ATOM 332 OE2 GLU A 22 0.978 0.112 -14.666 1.00 0.00 O ATOM 0 H GLU A 22 0.205 3.691 -12.130 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.327 5.365 -13.877 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.794 3.694 -15.499 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.636 3.996 -14.531 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.244 1.943 -13.103 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.169 1.575 -14.545 1.00 0.00 H new ATOM 339 N LYS A 23 -2.836 2.777 -12.535 1.00 0.00 N ATOM 340 CA LYS A 23 -4.132 2.187 -12.252 1.00 0.00 C ATOM 341 C LYS A 23 -5.033 3.184 -11.523 1.00 0.00 C ATOM 342 O LYS A 23 -6.219 3.286 -11.830 1.00 0.00 O ATOM 343 CB LYS A 23 -3.931 0.939 -11.377 1.00 0.00 C ATOM 344 CG LYS A 23 -3.026 -0.121 -12.024 1.00 0.00 C ATOM 345 CD LYS A 23 -3.826 -1.055 -12.928 1.00 0.00 C ATOM 346 CE LYS A 23 -4.482 -2.154 -12.074 1.00 0.00 C ATOM 347 NZ LYS A 23 -5.222 -3.159 -12.859 1.00 0.00 N ATOM 0 H LYS A 23 -2.067 2.309 -12.055 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.611 1.914 -13.192 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.500 1.240 -10.422 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.903 0.494 -11.163 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.245 0.370 -12.605 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.529 -0.701 -11.247 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.589 -0.493 -13.466 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.172 -1.502 -13.677 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.710 -2.658 -11.493 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.164 -1.689 -11.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.635 -3.865 -12.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.981 -2.691 -13.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.572 -3.630 -13.520 1.00 0.00 H new ATOM 361 N LEU A 24 -4.480 3.844 -10.500 1.00 0.00 N ATOM 362 CA LEU A 24 -5.252 4.586 -9.507 1.00 0.00 C ATOM 363 C LEU A 24 -5.197 6.086 -9.801 1.00 0.00 C ATOM 364 O LEU A 24 -6.239 6.721 -9.930 1.00 0.00 O ATOM 365 CB LEU A 24 -4.781 4.262 -8.075 1.00 0.00 C ATOM 366 CG LEU A 24 -4.338 2.799 -7.879 1.00 0.00 C ATOM 367 CD1 LEU A 24 -3.720 2.573 -6.499 1.00 0.00 C ATOM 368 CD2 LEU A 24 -5.472 1.800 -8.094 1.00 0.00 C ATOM 0 H LEU A 24 -3.473 3.876 -10.340 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.294 4.272 -9.575 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.951 4.920 -7.819 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.590 4.483 -7.378 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.583 2.622 -8.645 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.421 1.529 -6.401 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.846 3.214 -6.383 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.452 2.815 -5.728 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.098 0.787 -7.942 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.274 2.001 -7.384 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.855 1.897 -9.110 1.00 0.00 H new ATOM 380 N GLY A 25 -3.988 6.645 -9.927 1.00 0.00 N ATOM 381 CA GLY A 25 -3.758 8.031 -10.283 1.00 0.00 C ATOM 382 C GLY A 25 -2.429 8.466 -9.676 1.00 0.00 C ATOM 383 O GLY A 25 -1.398 8.452 -10.345 1.00 0.00 O ATOM 0 H GLY A 25 -3.125 6.122 -9.778 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.736 8.146 -11.367 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.569 8.658 -9.912 1.00 0.00 H new ATOM 387 N CYS A 26 -2.467 8.835 -8.396 1.00 0.00 N ATOM 388 CA CYS A 26 -1.334 9.309 -7.586 1.00 0.00 C ATOM 389 C CYS A 26 -1.884 9.794 -6.246 1.00 0.00 C ATOM 390 O CYS A 26 -1.437 9.385 -5.172 1.00 0.00 O ATOM 391 CB CYS A 26 -0.576 10.447 -8.252 1.00 0.00 C ATOM 392 SG CYS A 26 1.129 10.507 -7.645 1.00 0.00 S ATOM 0 H CYS A 26 -3.336 8.812 -7.862 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.633 8.484 -7.463 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.580 10.311 -9.334 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.075 11.394 -8.048 1.00 0.00 H new ATOM 0 HG CYS A 26 1.762 11.483 -8.226 1.00 0.00 H new ATOM 397 N ASP A 27 -2.927 10.616 -6.383 1.00 0.00 N ATOM 398 CA ASP A 27 -3.910 11.066 -5.411 1.00 0.00 C ATOM 399 C ASP A 27 -4.158 10.021 -4.332 1.00 0.00 C ATOM 400 O ASP A 27 -4.201 10.337 -3.146 1.00 0.00 O ATOM 401 CB ASP A 27 -5.215 11.346 -6.181 1.00 0.00 C ATOM 402 CG ASP A 27 -5.769 10.138 -6.950 1.00 0.00 C ATOM 403 OD1 ASP A 27 -4.942 9.282 -7.362 1.00 0.00 O ATOM 404 OD2 ASP A 27 -7.004 10.089 -7.108 1.00 0.00 O ATOM 0 H ASP A 27 -3.120 11.030 -7.295 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.544 11.960 -4.906 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.972 11.691 -5.476 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.040 12.160 -6.884 1.00 0.00 H new ATOM 409 N ALA A 28 -4.299 8.773 -4.779 1.00 0.00 N ATOM 410 CA ALA A 28 -4.440 7.571 -3.985 1.00 0.00 C ATOM 411 C ALA A 28 -3.593 7.611 -2.712 1.00 0.00 C ATOM 412 O ALA A 28 -4.054 7.181 -1.655 1.00 0.00 O ATOM 413 CB ALA A 28 -4.048 6.380 -4.862 1.00 0.00 C ATOM 0 H ALA A 28 -4.318 8.571 -5.779 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.475 7.482 -3.655 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.145 5.458 -4.288 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.704 6.337 -5.731 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.016 6.495 -5.192 1.00 0.00 H new ATOM 419 N CYS A 29 -2.354 8.099 -2.829 1.00 0.00 N ATOM 420 CA CYS A 29 -1.389 8.135 -1.737 1.00 0.00 C ATOM 421 C CYS A 29 -0.724 9.510 -1.580 1.00 0.00 C ATOM 422 O CYS A 29 -0.434 9.914 -0.455 1.00 0.00 O ATOM 423 CB CYS A 29 -0.356 7.064 -1.956 1.00 0.00 C ATOM 424 SG CYS A 29 -1.126 5.447 -2.283 1.00 0.00 S ATOM 0 H CYS A 29 -1.992 8.485 -3.701 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.926 7.949 -0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.283 7.340 -2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.285 6.991 -1.078 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.199 4.554 -2.468 1.00 0.00 H new ATOM 429 N HIS A 30 -0.441 10.223 -2.677 1.00 0.00 N ATOM 430 CA HIS A 30 0.270 11.497 -2.660 1.00 0.00 C ATOM 431 C HIS A 30 -0.613 12.564 -3.298 1.00 0.00 C ATOM 432 O HIS A 30 -0.912 12.474 -4.487 1.00 0.00 O ATOM 433 CB HIS A 30 1.566 11.398 -3.461 1.00 0.00 C ATOM 434 CG HIS A 30 2.520 10.328 -3.005 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.517 10.424 -2.054 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.786 9.226 -3.753 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.373 9.403 -2.274 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.970 8.659 -3.310 1.00 0.00 N ATOM 0 H HIS A 30 -0.706 9.921 -3.615 1.00 0.00 H new ATOM 0 HA HIS A 30 0.505 11.755 -1.627 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.315 11.218 -4.506 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.076 12.360 -3.417 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.592 11.132 -1.324 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.174 8.853 -4.561 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.263 9.213 -1.692 1.00 0.00 H new ATOM 446 N GLU A 31 -0.986 13.590 -2.535 1.00 0.00 N ATOM 447 CA GLU A 31 -1.834 14.664 -3.047 1.00 0.00 C ATOM 448 C GLU A 31 -0.995 15.652 -3.848 1.00 0.00 C ATOM 449 O GLU A 31 -1.159 15.825 -5.053 1.00 0.00 O ATOM 450 CB GLU A 31 -2.551 15.389 -1.898 1.00 0.00 C ATOM 451 CG GLU A 31 -3.214 14.389 -0.963 1.00 0.00 C ATOM 452 CD GLU A 31 -4.259 15.079 -0.097 1.00 0.00 C ATOM 453 OE1 GLU A 31 -5.402 15.211 -0.581 1.00 0.00 O ATOM 454 OE2 GLU A 31 -3.875 15.502 1.015 1.00 0.00 O ATOM 0 H GLU A 31 -0.713 13.700 -1.558 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.590 14.226 -3.699 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.836 15.996 -1.342 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.301 16.069 -2.302 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.682 13.594 -1.544 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.461 13.920 -0.330 1.00 0.00 H new ATOM 461 N GLY A 32 -0.113 16.322 -3.113 1.00 0.00 N ATOM 462 CA GLY A 32 0.753 17.380 -3.608 1.00 0.00 C ATOM 463 C GLY A 32 2.203 16.915 -3.571 1.00 0.00 C ATOM 464 O GLY A 32 2.629 16.135 -4.418 1.00 0.00 O ATOM 0 H GLY A 32 0.021 16.134 -2.120 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.472 17.646 -4.627 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.633 18.276 -3.000 1.00 0.00 H new ATOM 468 N THR A 33 2.965 17.382 -2.580 1.00 0.00 N ATOM 469 CA THR A 33 4.342 16.946 -2.394 1.00 0.00 C ATOM 470 C THR A 33 4.348 15.444 -2.070 1.00 0.00 C ATOM 471 O THR A 33 3.720 15.046 -1.090 1.00 0.00 O ATOM 472 CB THR A 33 5.038 17.808 -1.323 1.00 0.00 C ATOM 473 OG1 THR A 33 6.366 17.369 -1.140 1.00 0.00 O ATOM 474 CG2 THR A 33 4.342 17.857 0.045 1.00 0.00 C ATOM 0 H THR A 33 2.646 18.065 -1.893 1.00 0.00 H new ATOM 0 HA THR A 33 4.918 17.086 -3.309 1.00 0.00 H new ATOM 0 HB THR A 33 4.994 18.823 -1.717 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.803 17.922 -0.459 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.915 18.490 0.722 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.338 18.266 -0.072 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.278 16.850 0.457 1.00 0.00 H new ATOM 482 N PRO A 34 5.007 14.586 -2.868 1.00 0.00 N ATOM 483 CA PRO A 34 4.970 13.158 -2.625 1.00 0.00 C ATOM 484 C PRO A 34 5.857 12.777 -1.437 1.00 0.00 C ATOM 485 O PRO A 34 5.401 12.033 -0.573 1.00 0.00 O ATOM 486 CB PRO A 34 5.382 12.484 -3.928 1.00 0.00 C ATOM 487 CG PRO A 34 6.254 13.536 -4.600 1.00 0.00 C ATOM 488 CD PRO A 34 5.690 14.875 -4.117 1.00 0.00 C ATOM 0 HA PRO A 34 3.972 12.822 -2.344 1.00 0.00 H new ATOM 0 HB2 PRO A 34 5.932 11.560 -3.748 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.517 12.226 -4.540 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.301 13.422 -4.317 1.00 0.00 H new ATOM 0 HG3 PRO A 34 6.206 13.455 -5.686 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.486 15.604 -3.968 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.003 15.298 -4.850 1.00 0.00 H new ATOM 496 N ALA A 35 7.098 13.291 -1.437 1.00 0.00 N ATOM 497 CA ALA A 35 8.119 13.298 -0.382 1.00 0.00 C ATOM 498 C ALA A 35 8.195 12.053 0.514 1.00 0.00 C ATOM 499 O ALA A 35 8.549 12.166 1.685 1.00 0.00 O ATOM 500 CB ALA A 35 7.970 14.581 0.444 1.00 0.00 C ATOM 0 H ALA A 35 7.446 13.764 -2.271 1.00 0.00 H new ATOM 0 HA ALA A 35 9.077 13.270 -0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.724 14.597 1.231 1.00 0.00 H new ATOM 0 HB2 ALA A 35 8.103 15.448 -0.203 1.00 0.00 H new ATOM 0 HB3 ALA A 35 6.977 14.612 0.892 1.00 0.00 H new ATOM 506 N LYS A 36 7.933 10.879 -0.066 1.00 0.00 N ATOM 507 CA LYS A 36 7.656 9.611 0.589 1.00 0.00 C ATOM 508 C LYS A 36 6.635 9.660 1.730 1.00 0.00 C ATOM 509 O LYS A 36 6.404 10.676 2.377 1.00 0.00 O ATOM 510 CB LYS A 36 8.918 8.828 0.960 1.00 0.00 C ATOM 511 CG LYS A 36 9.962 9.556 1.807 1.00 0.00 C ATOM 512 CD LYS A 36 11.022 8.534 2.233 1.00 0.00 C ATOM 513 CE LYS A 36 10.524 7.703 3.422 1.00 0.00 C ATOM 514 NZ LYS A 36 11.276 6.440 3.567 1.00 0.00 N ATOM 0 H LYS A 36 7.909 10.790 -1.082 1.00 0.00 H new ATOM 0 HA LYS A 36 7.150 9.041 -0.190 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.614 7.929 1.496 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.398 8.502 0.037 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.419 10.364 1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 36 9.495 10.008 2.682 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.258 7.876 1.396 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.944 9.049 2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.617 8.288 4.337 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.465 7.482 3.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.908 5.909 4.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.167 5.870 2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 12.283 6.651 3.717 1.00 0.00 H new ATOM 528 N ILE A 37 6.012 8.504 1.965 1.00 0.00 N ATOM 529 CA ILE A 37 4.989 8.330 2.995 1.00 0.00 C ATOM 530 C ILE A 37 5.457 7.330 4.053 1.00 0.00 C ATOM 531 O ILE A 37 4.830 7.198 5.098 1.00 0.00 O ATOM 532 CB ILE A 37 3.648 7.893 2.371 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.616 8.154 0.859 1.00 0.00 C ATOM 534 CG2 ILE A 37 2.486 8.591 3.094 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.306 7.730 0.205 1.00 0.00 C ATOM 0 H ILE A 37 6.207 7.652 1.438 1.00 0.00 H new ATOM 0 HA ILE A 37 4.829 9.291 3.485 1.00 0.00 H new ATOM 0 HB ILE A 37 3.539 6.816 2.501 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.779 9.216 0.676 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.440 7.619 0.387 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.541 8.279 2.649 1.00 0.00 H new ATOM 0 HG22 ILE A 37 2.498 8.319 4.149 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.593 9.671 2.997 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.348 7.941 -0.864 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.152 6.662 0.358 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.480 8.283 0.652 1.00 0.00 H new ATOM 547 N ALA A 38 6.541 6.601 3.762 1.00 0.00 N ATOM 548 CA ALA A 38 7.188 5.601 4.603 1.00 0.00 C ATOM 549 C ALA A 38 6.371 4.315 4.733 1.00 0.00 C ATOM 550 O ALA A 38 6.909 3.241 4.495 1.00 0.00 O ATOM 551 CB ALA A 38 7.577 6.184 5.964 1.00 0.00 C ATOM 0 H ALA A 38 7.019 6.706 2.867 1.00 0.00 H new ATOM 0 HA ALA A 38 8.110 5.314 4.097 1.00 0.00 H new ATOM 0 HB1 ALA A 38 8.057 5.413 6.566 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.268 7.014 5.820 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.683 6.541 6.476 1.00 0.00 H new ATOM 557 N ILE A 39 5.092 4.437 5.098 1.00 0.00 N ATOM 558 CA ILE A 39 4.158 3.358 5.376 1.00 0.00 C ATOM 559 C ILE A 39 4.721 2.297 6.327 1.00 0.00 C ATOM 560 O ILE A 39 5.434 1.380 5.932 1.00 0.00 O ATOM 561 CB ILE A 39 3.601 2.781 4.073 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.775 3.849 3.343 1.00 0.00 C ATOM 563 CG2 ILE A 39 2.773 1.514 4.312 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.404 4.171 3.941 1.00 0.00 C ATOM 0 H ILE A 39 4.660 5.354 5.213 1.00 0.00 H new ATOM 0 HA ILE A 39 3.318 3.784 5.925 1.00 0.00 H new ATOM 0 HB ILE A 39 4.444 2.491 3.446 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.358 4.769 3.310 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.631 3.525 2.312 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.398 1.139 3.360 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.398 0.754 4.780 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.933 1.746 4.967 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.916 4.938 3.340 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.790 3.271 3.949 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.528 4.534 4.961 1.00 0.00 H new ATOM 576 N ASP A 40 4.299 2.401 7.585 1.00 0.00 N ATOM 577 CA ASP A 40 4.493 1.384 8.606 1.00 0.00 C ATOM 578 C ASP A 40 3.163 0.718 8.892 1.00 0.00 C ATOM 579 O ASP A 40 2.130 1.090 8.340 1.00 0.00 O ATOM 580 CB ASP A 40 5.026 1.977 9.915 1.00 0.00 C ATOM 581 CG ASP A 40 4.008 2.813 10.689 1.00 0.00 C ATOM 582 OD1 ASP A 40 3.026 3.290 10.070 1.00 0.00 O ATOM 583 OD2 ASP A 40 4.206 2.914 11.922 1.00 0.00 O ATOM 0 H ASP A 40 3.798 3.221 7.928 1.00 0.00 H new ATOM 0 HA ASP A 40 5.226 0.670 8.230 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.372 1.164 10.554 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.894 2.598 9.692 1.00 0.00 H new ATOM 588 N LYS A 41 3.206 -0.247 9.801 1.00 0.00 N ATOM 589 CA LYS A 41 2.061 -0.997 10.268 1.00 0.00 C ATOM 590 C LYS A 41 0.932 -0.079 10.705 1.00 0.00 C ATOM 591 O LYS A 41 -0.203 -0.265 10.269 1.00 0.00 O ATOM 592 CB LYS A 41 2.495 -2.000 11.345 1.00 0.00 C ATOM 593 CG LYS A 41 3.522 -1.554 12.407 1.00 0.00 C ATOM 594 CD LYS A 41 4.107 -2.795 13.120 1.00 0.00 C ATOM 595 CE LYS A 41 5.634 -2.683 13.319 1.00 0.00 C ATOM 596 NZ LYS A 41 6.307 -3.990 13.511 1.00 0.00 N ATOM 0 H LYS A 41 4.077 -0.536 10.247 1.00 0.00 H new ATOM 0 HA LYS A 41 1.650 -1.578 9.442 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.598 -2.328 11.871 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.904 -2.873 10.837 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.322 -0.983 11.936 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.046 -0.896 13.134 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.623 -2.918 14.089 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.882 -3.688 12.536 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.069 -2.184 12.453 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.833 -2.051 14.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.328 -3.839 13.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.919 -4.460 14.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.147 -4.589 12.676 1.00 0.00 H new ATOM 610 N LYS A 42 1.255 0.914 11.539 1.00 0.00 N ATOM 611 CA LYS A 42 0.286 1.923 11.969 1.00 0.00 C ATOM 612 C LYS A 42 -0.459 2.459 10.751 1.00 0.00 C ATOM 613 O LYS A 42 -1.681 2.422 10.717 1.00 0.00 O ATOM 614 CB LYS A 42 0.924 3.114 12.700 1.00 0.00 C ATOM 615 CG LYS A 42 1.793 2.758 13.909 1.00 0.00 C ATOM 616 CD LYS A 42 2.472 4.054 14.389 1.00 0.00 C ATOM 617 CE LYS A 42 3.734 3.807 15.221 1.00 0.00 C ATOM 618 NZ LYS A 42 4.745 3.057 14.447 1.00 0.00 N ATOM 0 H LYS A 42 2.188 1.040 11.932 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.384 1.426 12.670 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.534 3.670 11.988 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.129 3.783 13.030 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.185 2.326 14.704 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.540 2.012 13.638 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.730 4.663 13.522 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.761 4.630 14.982 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.153 4.760 15.544 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.476 3.251 16.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.697 3.310 14.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.593 2.036 14.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.658 3.296 13.439 1.00 0.00 H new ATOM 632 N SER A 43 0.273 2.961 9.757 1.00 0.00 N ATOM 633 CA SER A 43 -0.332 3.560 8.579 1.00 0.00 C ATOM 634 C SER A 43 -1.094 2.496 7.772 1.00 0.00 C ATOM 635 O SER A 43 -2.323 2.526 7.656 1.00 0.00 O ATOM 636 CB SER A 43 0.768 4.245 7.756 1.00 0.00 C ATOM 637 OG SER A 43 1.625 5.010 8.586 1.00 0.00 O ATOM 0 H SER A 43 1.293 2.962 9.750 1.00 0.00 H new ATOM 0 HA SER A 43 -1.063 4.315 8.867 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.349 3.493 7.223 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.315 4.890 7.003 1.00 0.00 H new ATOM 0 HG SER A 43 2.343 4.438 8.930 1.00 0.00 H new ATOM 643 N ALA A 44 -0.323 1.549 7.231 1.00 0.00 N ATOM 644 CA ALA A 44 -0.695 0.431 6.384 1.00 0.00 C ATOM 645 C ALA A 44 -1.992 -0.230 6.821 1.00 0.00 C ATOM 646 O ALA A 44 -2.940 -0.322 6.037 1.00 0.00 O ATOM 647 CB ALA A 44 0.438 -0.596 6.407 1.00 0.00 C ATOM 0 H ALA A 44 0.683 1.555 7.399 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.859 0.813 5.376 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.174 -1.444 5.775 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.353 -0.136 6.034 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.596 -0.941 7.429 1.00 0.00 H new ATOM 653 N HIS A 45 -2.000 -0.731 8.060 1.00 0.00 N ATOM 654 CA HIS A 45 -3.105 -1.516 8.574 1.00 0.00 C ATOM 655 C HIS A 45 -4.296 -0.639 8.958 1.00 0.00 C ATOM 656 O HIS A 45 -5.404 -1.161 9.066 1.00 0.00 O ATOM 657 CB HIS A 45 -2.671 -2.359 9.778 1.00 0.00 C ATOM 658 CG HIS A 45 -1.893 -3.628 9.511 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.708 -4.590 10.474 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.262 -4.060 8.364 1.00 0.00 C ATOM 661 CE1 HIS A 45 -1.003 -5.583 9.921 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.731 -5.333 8.630 1.00 0.00 N ATOM 0 H HIS A 45 -1.239 -0.599 8.726 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.418 -2.182 7.770 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.066 -1.727 10.428 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -3.567 -2.628 10.338 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.189 -3.519 7.432 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.692 -6.474 10.447 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.239 -5.943 7.976 1.00 0.00 H new ATOM 670 N LYS A 46 -4.082 0.659 9.203 1.00 0.00 N ATOM 671 CA LYS A 46 -5.144 1.536 9.666 1.00 0.00 C ATOM 672 C LYS A 46 -5.880 2.075 8.450 1.00 0.00 C ATOM 673 O LYS A 46 -7.009 1.664 8.195 1.00 0.00 O ATOM 674 CB LYS A 46 -4.562 2.626 10.571 1.00 0.00 C ATOM 675 CG LYS A 46 -5.609 3.583 11.155 1.00 0.00 C ATOM 676 CD LYS A 46 -5.294 4.991 10.643 1.00 0.00 C ATOM 677 CE LYS A 46 -6.203 6.088 11.209 1.00 0.00 C ATOM 678 NZ LYS A 46 -7.625 5.856 10.891 1.00 0.00 N ATOM 0 H LYS A 46 -3.179 1.118 9.086 1.00 0.00 H new ATOM 0 HA LYS A 46 -5.870 1.000 10.277 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.022 2.152 11.391 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.834 3.205 10.002 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -6.612 3.282 10.853 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.584 3.558 12.244 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.259 5.231 10.888 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.373 4.995 9.556 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.078 6.138 12.291 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.896 7.054 10.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.191 6.664 11.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.738 5.750 9.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.950 4.990 11.366 1.00 0.00 H new ATOM 692 N ASP A 47 -5.236 2.972 7.700 1.00 0.00 N ATOM 693 CA ASP A 47 -5.836 3.615 6.548 1.00 0.00 C ATOM 694 C ASP A 47 -4.738 4.015 5.577 1.00 0.00 C ATOM 695 O ASP A 47 -4.452 5.193 5.378 1.00 0.00 O ATOM 696 CB ASP A 47 -6.727 4.808 6.924 1.00 0.00 C ATOM 697 CG ASP A 47 -8.074 4.396 7.502 1.00 0.00 C ATOM 698 OD1 ASP A 47 -8.884 3.816 6.745 1.00 0.00 O ATOM 699 OD2 ASP A 47 -8.273 4.701 8.701 1.00 0.00 O ATOM 0 H ASP A 47 -4.277 3.269 7.883 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.503 2.900 6.068 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.203 5.429 7.650 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.892 5.422 6.039 1.00 0.00 H new ATOM 704 N ALA A 48 -4.150 3.005 4.944 1.00 0.00 N ATOM 705 CA ALA A 48 -3.425 3.188 3.705 1.00 0.00 C ATOM 706 C ALA A 48 -3.734 1.987 2.819 1.00 0.00 C ATOM 707 O ALA A 48 -4.691 2.013 2.047 1.00 0.00 O ATOM 708 CB ALA A 48 -1.935 3.411 3.980 1.00 0.00 C ATOM 0 H ALA A 48 -4.166 2.042 5.279 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.740 4.086 3.174 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.407 3.546 3.036 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.808 4.300 4.598 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.528 2.545 4.502 1.00 0.00 H new ATOM 714 N CYS A 49 -2.974 0.906 2.972 1.00 0.00 N ATOM 715 CA CYS A 49 -3.185 -0.295 2.180 1.00 0.00 C ATOM 716 C CYS A 49 -4.520 -0.927 2.592 1.00 0.00 C ATOM 717 O CYS A 49 -5.437 -1.125 1.788 1.00 0.00 O ATOM 718 CB CYS A 49 -2.031 -1.258 2.363 1.00 0.00 C ATOM 719 SG CYS A 49 -0.383 -0.497 2.563 1.00 0.00 S ATOM 0 H CYS A 49 -2.206 0.840 3.640 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.227 -0.043 1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.233 -1.876 3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.000 -1.926 1.502 1.00 0.00 H new ATOM 0 HG CYS A 49 0.510 -1.430 2.712 1.00 0.00 H new ATOM 724 N LYS A 50 -4.655 -1.211 3.891 1.00 0.00 N ATOM 725 CA LYS A 50 -5.681 -2.085 4.451 1.00 0.00 C ATOM 726 C LYS A 50 -7.000 -1.335 4.672 1.00 0.00 C ATOM 727 O LYS A 50 -7.738 -1.607 5.621 1.00 0.00 O ATOM 728 CB LYS A 50 -5.101 -2.679 5.742 1.00 0.00 C ATOM 729 CG LYS A 50 -5.481 -4.132 6.060 1.00 0.00 C ATOM 730 CD LYS A 50 -4.505 -4.606 7.149 1.00 0.00 C ATOM 731 CE LYS A 50 -4.573 -6.097 7.475 1.00 0.00 C ATOM 732 NZ LYS A 50 -3.416 -6.495 8.308 1.00 0.00 N ATOM 0 H LYS A 50 -4.032 -0.825 4.601 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.934 -2.890 3.761 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.014 -2.615 5.689 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.417 -2.053 6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.512 -4.197 6.407 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.404 -4.757 5.171 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -3.489 -4.364 6.835 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.700 -4.041 8.061 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -5.502 -6.319 8.001 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.582 -6.678 6.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.371 -7.532 8.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.540 -6.134 7.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.523 -6.098 9.263 1.00 0.00 H new ATOM 746 N THR A 51 -7.316 -0.418 3.762 1.00 0.00 N ATOM 747 CA THR A 51 -8.571 0.311 3.702 1.00 0.00 C ATOM 748 C THR A 51 -8.905 0.458 2.219 1.00 0.00 C ATOM 749 O THR A 51 -9.922 -0.043 1.750 1.00 0.00 O ATOM 750 CB THR A 51 -8.480 1.624 4.512 1.00 0.00 C ATOM 751 OG1 THR A 51 -9.747 2.028 4.976 1.00 0.00 O ATOM 752 CG2 THR A 51 -7.833 2.810 3.780 1.00 0.00 C ATOM 0 H THR A 51 -6.673 -0.154 3.015 1.00 0.00 H new ATOM 0 HA THR A 51 -9.400 -0.212 4.179 1.00 0.00 H new ATOM 0 HB THR A 51 -7.818 1.366 5.339 1.00 0.00 H new ATOM 0 HG1 THR A 51 -9.640 2.591 5.771 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.819 3.680 4.437 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.812 2.551 3.499 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.408 3.042 2.883 1.00 0.00 H new ATOM 760 N CYS A 52 -7.971 1.028 1.457 1.00 0.00 N ATOM 761 CA CYS A 52 -8.094 1.266 0.030 1.00 0.00 C ATOM 762 C CYS A 52 -8.296 -0.052 -0.715 1.00 0.00 C ATOM 763 O CYS A 52 -9.105 -0.147 -1.639 1.00 0.00 O ATOM 764 CB CYS A 52 -6.847 1.987 -0.394 1.00 0.00 C ATOM 765 SG CYS A 52 -7.111 3.098 -1.795 1.00 0.00 S ATOM 0 H CYS A 52 -7.079 1.346 1.836 1.00 0.00 H new ATOM 0 HA CYS A 52 -8.966 1.875 -0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.462 2.561 0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.083 1.255 -0.657 1.00 0.00 H new ATOM 0 HG CYS A 52 -5.992 3.685 -2.101 1.00 0.00 H new ATOM 770 N HIS A 53 -7.599 -1.108 -0.283 1.00 0.00 N ATOM 771 CA HIS A 53 -7.827 -2.430 -0.845 1.00 0.00 C ATOM 772 C HIS A 53 -9.271 -2.902 -0.658 1.00 0.00 C ATOM 773 O HIS A 53 -9.804 -3.577 -1.534 1.00 0.00 O ATOM 774 CB HIS A 53 -6.841 -3.448 -0.263 1.00 0.00 C ATOM 775 CG HIS A 53 -5.489 -3.430 -0.924 1.00 0.00 C ATOM 776 ND1 HIS A 53 -4.583 -4.462 -0.899 1.00 0.00 N ATOM 777 CD2 HIS A 53 -4.990 -2.464 -1.755 1.00 0.00 C ATOM 778 CE1 HIS A 53 -3.570 -4.111 -1.709 1.00 0.00 C ATOM 779 NE2 HIS A 53 -3.771 -2.904 -2.260 1.00 0.00 N ATOM 0 H HIS A 53 -6.884 -1.069 0.443 1.00 0.00 H new ATOM 0 HA HIS A 53 -7.654 -2.353 -1.918 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -6.717 -3.252 0.802 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.267 -4.447 -0.356 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -5.463 -1.520 -1.981 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -2.701 -4.725 -1.894 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -3.159 -2.413 -2.912 1.00 0.00 H new ATOM 787 N LYS A 54 -9.919 -2.572 0.465 1.00 0.00 N ATOM 788 CA LYS A 54 -11.258 -3.084 0.750 1.00 0.00 C ATOM 789 C LYS A 54 -12.248 -2.680 -0.345 1.00 0.00 C ATOM 790 O LYS A 54 -13.215 -3.393 -0.595 1.00 0.00 O ATOM 791 CB LYS A 54 -11.741 -2.645 2.136 1.00 0.00 C ATOM 792 CG LYS A 54 -10.826 -3.190 3.241 1.00 0.00 C ATOM 793 CD LYS A 54 -11.287 -2.649 4.599 1.00 0.00 C ATOM 794 CE LYS A 54 -10.456 -3.240 5.754 1.00 0.00 C ATOM 795 NZ LYS A 54 -10.045 -2.215 6.738 1.00 0.00 N ATOM 0 H LYS A 54 -9.539 -1.957 1.185 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.202 -4.173 0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.768 -1.557 2.187 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -12.760 -2.997 2.297 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -10.851 -4.280 3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.794 -2.895 3.052 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.202 -1.562 4.607 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -12.340 -2.887 4.748 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.038 -4.011 6.259 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -9.569 -3.725 5.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -9.654 -2.681 7.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -9.321 -1.599 6.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.870 -1.643 7.009 1.00 0.00 H new ATOM 809 N SER A 55 -11.986 -1.569 -1.040 1.00 0.00 N ATOM 810 CA SER A 55 -12.777 -1.136 -2.180 1.00 0.00 C ATOM 811 C SER A 55 -12.470 -1.930 -3.461 1.00 0.00 C ATOM 812 O SER A 55 -12.732 -1.420 -4.547 1.00 0.00 O ATOM 813 CB SER A 55 -12.512 0.358 -2.397 1.00 0.00 C ATOM 814 OG SER A 55 -12.625 1.055 -1.170 1.00 0.00 O ATOM 0 H SER A 55 -11.211 -0.944 -0.820 1.00 0.00 H new ATOM 0 HA SER A 55 -13.829 -1.320 -1.962 1.00 0.00 H new ATOM 0 HB2 SER A 55 -11.516 0.502 -2.815 1.00 0.00 H new ATOM 0 HB3 SER A 55 -13.222 0.760 -3.119 1.00 0.00 H new ATOM 0 HG SER A 55 -12.452 2.008 -1.318 1.00 0.00 H new ATOM 820 N ASN A 56 -11.877 -3.129 -3.376 1.00 0.00 N ATOM 821 CA ASN A 56 -11.490 -3.923 -4.543 1.00 0.00 C ATOM 822 C ASN A 56 -11.075 -5.340 -4.130 1.00 0.00 C ATOM 823 O ASN A 56 -11.768 -6.302 -4.448 1.00 0.00 O ATOM 824 CB ASN A 56 -10.385 -3.225 -5.366 1.00 0.00 C ATOM 825 CG ASN A 56 -9.318 -2.578 -4.488 1.00 0.00 C ATOM 826 OD1 ASN A 56 -8.348 -3.224 -4.105 1.00 0.00 O ATOM 827 ND2 ASN A 56 -9.521 -1.310 -4.136 1.00 0.00 N ATOM 0 H ASN A 56 -11.652 -3.576 -2.487 1.00 0.00 H new ATOM 0 HA ASN A 56 -12.364 -4.008 -5.189 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -9.914 -3.953 -6.026 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -10.837 -2.464 -6.002 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -8.855 -0.838 -3.524 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -10.342 -0.811 -4.478 1.00 0.00 H new ATOM 834 N ASN A 57 -9.938 -5.479 -3.445 1.00 0.00 N ATOM 835 CA ASN A 57 -9.340 -6.757 -3.080 1.00 0.00 C ATOM 836 C ASN A 57 -9.783 -7.124 -1.663 1.00 0.00 C ATOM 837 O ASN A 57 -9.604 -6.330 -0.741 1.00 0.00 O ATOM 838 CB ASN A 57 -7.816 -6.623 -3.179 1.00 0.00 C ATOM 839 CG ASN A 57 -7.088 -7.965 -3.126 1.00 0.00 C ATOM 840 OD1 ASN A 57 -7.424 -8.833 -2.325 1.00 0.00 O ATOM 841 ND2 ASN A 57 -6.084 -8.113 -3.988 1.00 0.00 N ATOM 0 H ASN A 57 -9.395 -4.679 -3.121 1.00 0.00 H new ATOM 0 HA ASN A 57 -9.663 -7.552 -3.752 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -7.562 -6.116 -4.110 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -7.460 -5.992 -2.365 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -5.550 -8.982 -4.005 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.849 -7.357 -4.631 1.00 0.00 H new ATOM 848 N GLY A 58 -10.373 -8.310 -1.485 1.00 0.00 N ATOM 849 CA GLY A 58 -10.930 -8.762 -0.217 1.00 0.00 C ATOM 850 C GLY A 58 -10.044 -9.816 0.456 1.00 0.00 C ATOM 851 O GLY A 58 -10.348 -11.002 0.351 1.00 0.00 O ATOM 0 H GLY A 58 -10.476 -8.992 -2.236 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -11.050 -7.909 0.451 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -11.924 -9.177 -0.385 1.00 0.00 H new ATOM 855 N PRO A 59 -8.971 -9.428 1.170 1.00 0.00 N ATOM 856 CA PRO A 59 -8.207 -10.361 1.982 1.00 0.00 C ATOM 857 C PRO A 59 -9.069 -10.848 3.154 1.00 0.00 C ATOM 858 O PRO A 59 -10.134 -10.295 3.427 1.00 0.00 O ATOM 859 CB PRO A 59 -6.980 -9.577 2.453 1.00 0.00 C ATOM 860 CG PRO A 59 -7.503 -8.144 2.529 1.00 0.00 C ATOM 861 CD PRO A 59 -8.473 -8.075 1.350 1.00 0.00 C ATOM 0 HA PRO A 59 -7.902 -11.253 1.435 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.622 -9.929 3.421 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.149 -9.668 1.754 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.004 -7.946 3.477 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -6.699 -7.414 2.434 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.289 -7.382 1.554 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.971 -7.720 0.450 1.00 0.00 H new ATOM 869 N THR A 60 -8.631 -11.903 3.845 1.00 0.00 N ATOM 870 CA THR A 60 -9.427 -12.554 4.881 1.00 0.00 C ATOM 871 C THR A 60 -8.506 -13.308 5.844 1.00 0.00 C ATOM 872 O THR A 60 -8.579 -13.098 7.053 1.00 0.00 O ATOM 873 CB THR A 60 -10.520 -13.413 4.210 1.00 0.00 C ATOM 874 OG1 THR A 60 -11.610 -12.581 3.868 1.00 0.00 O ATOM 875 CG2 THR A 60 -11.070 -14.541 5.084 1.00 0.00 C ATOM 0 H THR A 60 -7.715 -12.328 3.700 1.00 0.00 H new ATOM 0 HA THR A 60 -9.955 -11.829 5.501 1.00 0.00 H new ATOM 0 HB THR A 60 -10.042 -13.874 3.346 1.00 0.00 H new ATOM 0 HG1 THR A 60 -11.291 -11.665 3.730 1.00 0.00 H new ATOM 0 HG21 THR A 60 -11.832 -15.091 4.531 1.00 0.00 H new ATOM 0 HG22 THR A 60 -10.260 -15.218 5.357 1.00 0.00 H new ATOM 0 HG23 THR A 60 -11.511 -14.119 5.987 1.00 0.00 H new ATOM 883 N LYS A 61 -7.595 -14.135 5.322 1.00 0.00 N ATOM 884 CA LYS A 61 -6.481 -14.679 6.093 1.00 0.00 C ATOM 885 C LYS A 61 -5.191 -14.080 5.540 1.00 0.00 C ATOM 886 O LYS A 61 -4.364 -14.772 4.954 1.00 0.00 O ATOM 887 CB LYS A 61 -6.500 -16.214 6.071 1.00 0.00 C ATOM 888 CG LYS A 61 -7.788 -16.803 6.666 1.00 0.00 C ATOM 889 CD LYS A 61 -7.991 -16.444 8.149 1.00 0.00 C ATOM 890 CE LYS A 61 -9.251 -17.124 8.705 1.00 0.00 C ATOM 891 NZ LYS A 61 -9.506 -16.752 10.114 1.00 0.00 N ATOM 0 H LYS A 61 -7.612 -14.445 4.350 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.562 -14.406 7.145 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.389 -16.559 5.043 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -5.642 -16.591 6.628 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.643 -16.445 6.092 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.766 -17.888 6.561 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.120 -16.754 8.726 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.077 -15.363 8.258 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.111 -16.847 8.096 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.142 -18.206 8.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -10.365 -17.233 10.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.697 -17.039 10.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.636 -15.722 10.183 1.00 0.00 H new ATOM 905 N CYS A 62 -5.051 -12.768 5.739 1.00 0.00 N ATOM 906 CA CYS A 62 -3.894 -11.985 5.336 1.00 0.00 C ATOM 907 C CYS A 62 -3.652 -12.148 3.834 1.00 0.00 C ATOM 908 O CYS A 62 -4.593 -12.024 3.051 1.00 0.00 O ATOM 909 CB CYS A 62 -2.707 -12.329 6.211 1.00 0.00 C ATOM 910 SG CYS A 62 -3.169 -12.377 7.965 1.00 0.00 S ATOM 0 H CYS A 62 -5.767 -12.208 6.201 1.00 0.00 H new ATOM 0 HA CYS A 62 -4.073 -10.921 5.491 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.302 -13.296 5.913 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.917 -11.593 6.061 1.00 0.00 H new ATOM 0 HG CYS A 62 -2.126 -12.677 8.680 1.00 0.00 H new ATOM 915 N GLY A 63 -2.406 -12.390 3.420 1.00 0.00 N ATOM 916 CA GLY A 63 -2.074 -12.861 2.080 1.00 0.00 C ATOM 917 C GLY A 63 -2.006 -11.727 1.061 1.00 0.00 C ATOM 918 O GLY A 63 -1.054 -11.638 0.294 1.00 0.00 O ATOM 0 H GLY A 63 -1.590 -12.261 4.018 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -1.115 -13.378 2.108 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.819 -13.589 1.759 1.00 0.00 H new ATOM 922 N GLY A 64 -3.005 -10.841 1.081 1.00 0.00 N ATOM 923 CA GLY A 64 -3.228 -9.776 0.110 1.00 0.00 C ATOM 924 C GLY A 64 -2.010 -8.916 -0.246 1.00 0.00 C ATOM 925 O GLY A 64 -2.012 -8.260 -1.281 1.00 0.00 O ATOM 0 H GLY A 64 -3.714 -10.851 1.814 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.611 -10.224 -0.807 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -4.009 -9.120 0.495 1.00 0.00 H new ATOM 929 N CYS A 65 -1.012 -8.842 0.640 1.00 0.00 N ATOM 930 CA CYS A 65 0.074 -7.870 0.551 1.00 0.00 C ATOM 931 C CYS A 65 1.396 -8.528 0.943 1.00 0.00 C ATOM 932 O CYS A 65 2.377 -8.450 0.208 1.00 0.00 O ATOM 933 CB CYS A 65 -0.232 -6.695 1.447 1.00 0.00 C ATOM 934 SG CYS A 65 -1.935 -6.094 1.197 1.00 0.00 S ATOM 0 H CYS A 65 -0.938 -9.463 1.446 1.00 0.00 H new ATOM 0 HA CYS A 65 0.165 -7.512 -0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -0.096 -6.985 2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.473 -5.889 1.246 1.00 0.00 H new ATOM 0 HG CYS A 65 -2.159 -5.085 1.986 1.00 0.00 H new ATOM 939 N HIS A 66 1.429 -9.161 2.120 1.00 0.00 N ATOM 940 CA HIS A 66 2.622 -9.839 2.598 1.00 0.00 C ATOM 941 C HIS A 66 2.857 -11.100 1.779 1.00 0.00 C ATOM 942 O HIS A 66 2.007 -11.992 1.780 1.00 0.00 O ATOM 943 CB HIS A 66 2.480 -10.250 4.065 1.00 0.00 C ATOM 944 CG HIS A 66 2.379 -9.119 5.037 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.442 -8.473 5.615 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.234 -8.608 5.577 1.00 0.00 C ATOM 947 CE1 HIS A 66 2.934 -7.543 6.444 1.00 0.00 C ATOM 948 NE2 HIS A 66 1.593 -7.596 6.460 1.00 0.00 N ATOM 0 H HIS A 66 0.634 -9.214 2.757 1.00 0.00 H new ATOM 0 HA HIS A 66 3.457 -9.146 2.497 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.593 -10.875 4.166 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.337 -10.866 4.337 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.430 -8.662 5.448 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.228 -8.932 5.357 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.526 -6.847 7.020 1.00 0.00 H new ATOM 956 N ILE A 67 4.027 -11.219 1.154 1.00 0.00 N ATOM 957 CA ILE A 67 4.414 -12.445 0.477 1.00 0.00 C ATOM 958 C ILE A 67 4.860 -13.452 1.547 1.00 0.00 C ATOM 959 O ILE A 67 6.054 -13.680 1.730 1.00 0.00 O ATOM 960 CB ILE A 67 5.470 -12.141 -0.605 1.00 0.00 C ATOM 961 CG1 ILE A 67 5.052 -10.967 -1.517 1.00 0.00 C ATOM 962 CG2 ILE A 67 5.750 -13.392 -1.453 1.00 0.00 C ATOM 963 CD1 ILE A 67 3.671 -11.121 -2.167 1.00 0.00 C ATOM 0 H ILE A 67 4.723 -10.475 1.105 1.00 0.00 H new ATOM 0 HA ILE A 67 3.582 -12.897 -0.064 1.00 0.00 H new ATOM 0 HB ILE A 67 6.382 -11.845 -0.086 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.062 -10.048 -0.931 1.00 0.00 H new ATOM 0 HG13 ILE A 67 5.798 -10.852 -2.303 1.00 0.00 H new ATOM 0 HG21 ILE A 67 6.498 -13.158 -2.211 1.00 0.00 H new ATOM 0 HG22 ILE A 67 6.122 -14.191 -0.811 1.00 0.00 H new ATOM 0 HG23 ILE A 67 4.830 -13.716 -1.939 1.00 0.00 H new ATOM 0 HD11 ILE A 67 3.462 -10.250 -2.789 1.00 0.00 H new ATOM 0 HD12 ILE A 67 3.657 -12.019 -2.784 1.00 0.00 H new ATOM 0 HD13 ILE A 67 2.910 -11.203 -1.390 1.00 0.00 H new ATOM 975 N LYS A 68 3.865 -14.023 2.240 1.00 0.00 N ATOM 976 CA LYS A 68 3.935 -14.969 3.355 1.00 0.00 C ATOM 977 C LYS A 68 3.757 -14.233 4.688 1.00 0.00 C ATOM 978 O LYS A 68 3.944 -12.996 4.730 1.00 0.00 O ATOM 979 CB LYS A 68 5.199 -15.850 3.316 1.00 0.00 C ATOM 980 CG LYS A 68 5.131 -17.104 4.200 1.00 0.00 C ATOM 981 CD LYS A 68 4.102 -18.123 3.689 1.00 0.00 C ATOM 982 CE LYS A 68 4.221 -19.442 4.464 1.00 0.00 C ATOM 983 NZ LYS A 68 3.242 -20.447 3.995 1.00 0.00 N ATOM 984 OXT LYS A 68 3.375 -14.876 5.694 1.00 0.00 O ATOM 0 H LYS A 68 2.895 -13.810 2.008 1.00 0.00 H new ATOM 0 HA LYS A 68 3.106 -15.669 3.251 1.00 0.00 H new ATOM 0 HB2 LYS A 68 5.381 -16.157 2.286 1.00 0.00 H new ATOM 0 HB3 LYS A 68 6.054 -15.249 3.625 1.00 0.00 H new ATOM 0 HG2 LYS A 68 6.114 -17.572 4.238 1.00 0.00 H new ATOM 0 HG3 LYS A 68 4.876 -16.814 5.219 1.00 0.00 H new ATOM 0 HD2 LYS A 68 3.096 -17.719 3.799 1.00 0.00 H new ATOM 0 HD3 LYS A 68 4.258 -18.304 2.625 1.00 0.00 H new ATOM 0 HE2 LYS A 68 5.230 -19.839 4.353 1.00 0.00 H new ATOM 0 HE3 LYS A 68 4.068 -19.254 5.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 3.355 -21.324 4.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 2.278 -20.079 4.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 3.404 -20.646 2.987 1.00 0.00 H new