USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 315 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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.225 X(o=-0.23,f=-0.23) USER MOD Single : A 16 GLN : amide:sc= -0.434 X(o=-0.43,f=-0.33) USER MOD Single : A 19 ASN : amide:sc= -0.232 X(o=-0.23,f=-0.11) USER MOD Single : A 20 GLN : amide:sc= -1.22 K(o=-1.2,f=-3.5!) USER MOD Single : A 21 THR OG1 : rot -59:sc= 1.19 USER MOD Single : A 22 SER OG : rot -58:sc= -0.121! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.0891 X(o=-0.089,f=-0.0061) USER MOD Single : A 39 HIS : no HE2:sc= -12.9! C(o=-13!,f=-14!) USER MOD Single : A 42 GLN : amide:sc= -0.0156 X(o=-0.016,f=0) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.229 -19.189 -11.667 1.00 0.00 N ATOM 2 CA GLU A 1 -8.130 -19.083 -10.184 1.00 0.00 C ATOM 3 C GLU A 1 -7.995 -17.612 -9.786 1.00 0.00 C ATOM 4 O GLU A 1 -7.046 -16.953 -10.163 1.00 0.00 O ATOM 5 CB GLU A 1 -6.904 -19.859 -9.700 1.00 0.00 C ATOM 6 CG GLU A 1 -6.857 -19.838 -8.170 1.00 0.00 C ATOM 7 CD GLU A 1 -7.898 -20.812 -7.615 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.562 -21.455 -8.411 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.013 -20.900 -6.404 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.321 -20.189 -11.938 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.063 -18.663 -11.998 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.373 -18.790 -12.102 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.027 -19.501 -9.728 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.946 -20.887 -10.059 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.996 -19.416 -10.108 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.862 -20.115 -7.822 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.054 -18.831 -7.803 1.00 0.00 H new ATOM 18 N PRO A 2 -8.952 -17.143 -9.033 1.00 0.00 N ATOM 19 CA PRO A 2 -8.893 -15.728 -8.603 1.00 0.00 C ATOM 20 C PRO A 2 -7.884 -15.569 -7.465 1.00 0.00 C ATOM 21 O PRO A 2 -7.811 -16.383 -6.567 1.00 0.00 O ATOM 22 CB PRO A 2 -10.305 -15.382 -8.117 1.00 0.00 C ATOM 23 CG PRO A 2 -11.172 -16.649 -8.262 1.00 0.00 C ATOM 24 CD PRO A 2 -10.287 -17.755 -8.849 1.00 0.00 C ATOM 0 HA PRO A 2 -8.577 -15.070 -9.412 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.282 -15.051 -7.079 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.722 -14.564 -8.704 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -11.571 -16.952 -7.294 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -12.025 -16.456 -8.912 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.236 -18.613 -8.178 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.687 -18.115 -9.797 1.00 0.00 H new ATOM 32 N VAL A 3 -7.106 -14.523 -7.496 1.00 0.00 N ATOM 33 CA VAL A 3 -6.104 -14.310 -6.415 1.00 0.00 C ATOM 34 C VAL A 3 -6.008 -12.817 -6.098 1.00 0.00 C ATOM 35 O VAL A 3 -6.632 -12.326 -5.179 1.00 0.00 O ATOM 36 CB VAL A 3 -4.741 -14.824 -6.876 1.00 0.00 C ATOM 37 CG1 VAL A 3 -3.671 -14.413 -5.862 1.00 0.00 C ATOM 38 CG2 VAL A 3 -4.783 -16.350 -6.983 1.00 0.00 C ATOM 0 H VAL A 3 -7.121 -13.807 -8.222 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.412 -14.852 -5.521 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.501 -14.397 -7.850 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.698 -14.780 -6.191 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.642 -13.326 -5.784 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.910 -14.840 -4.888 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.811 -16.719 -7.312 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.022 -16.777 -6.009 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.545 -16.643 -7.705 1.00 0.00 H new ATOM 48 N ASP A 4 -5.231 -12.089 -6.853 1.00 0.00 N ATOM 49 CA ASP A 4 -5.096 -10.627 -6.596 1.00 0.00 C ATOM 50 C ASP A 4 -4.523 -10.405 -5.200 1.00 0.00 C ATOM 51 O ASP A 4 -4.970 -10.999 -4.239 1.00 0.00 O ATOM 52 CB ASP A 4 -6.470 -9.961 -6.700 1.00 0.00 C ATOM 53 CG ASP A 4 -7.285 -10.644 -7.800 1.00 0.00 C ATOM 54 OD1 ASP A 4 -6.705 -10.979 -8.819 1.00 0.00 O ATOM 55 OD2 ASP A 4 -8.477 -10.821 -7.603 1.00 0.00 O ATOM 0 H ASP A 4 -4.684 -12.444 -7.637 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.425 -10.189 -7.335 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -6.994 -10.032 -5.747 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.356 -8.900 -6.922 1.00 0.00 H new ATOM 60 N PRO A 5 -3.544 -9.544 -5.141 1.00 0.00 N ATOM 61 CA PRO A 5 -2.913 -9.247 -3.839 1.00 0.00 C ATOM 62 C PRO A 5 -3.981 -9.166 -2.746 1.00 0.00 C ATOM 63 O PRO A 5 -4.135 -10.069 -1.947 1.00 0.00 O ATOM 64 CB PRO A 5 -2.227 -7.890 -4.019 1.00 0.00 C ATOM 65 CG PRO A 5 -2.495 -7.413 -5.462 1.00 0.00 C ATOM 66 CD PRO A 5 -3.327 -8.494 -6.158 1.00 0.00 C ATOM 0 HA PRO A 5 -2.204 -10.020 -3.541 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.614 -7.168 -3.300 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.156 -7.977 -3.838 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.028 -6.462 -5.459 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.557 -7.251 -5.992 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.275 -8.091 -6.514 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.804 -8.892 -7.027 1.00 0.00 H new ATOM 74 N CYS A 6 -4.727 -8.098 -2.712 1.00 0.00 N ATOM 75 CA CYS A 6 -5.791 -7.968 -1.678 1.00 0.00 C ATOM 76 C CYS A 6 -7.164 -8.014 -2.354 1.00 0.00 C ATOM 77 O CYS A 6 -8.187 -7.882 -1.711 1.00 0.00 O ATOM 78 CB CYS A 6 -5.627 -6.640 -0.936 1.00 0.00 C ATOM 79 SG CYS A 6 -6.558 -6.699 0.615 1.00 0.00 S ATOM 0 H CYS A 6 -4.646 -7.310 -3.355 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.709 -8.789 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.573 -6.452 -0.733 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.984 -5.818 -1.556 1.00 0.00 H new ATOM 84 N PHE A 7 -7.195 -8.202 -3.646 1.00 0.00 N ATOM 85 CA PHE A 7 -8.501 -8.258 -4.363 1.00 0.00 C ATOM 86 C PHE A 7 -9.404 -7.124 -3.868 1.00 0.00 C ATOM 87 O PHE A 7 -10.322 -7.338 -3.102 1.00 0.00 O ATOM 88 CB PHE A 7 -9.164 -9.615 -4.095 1.00 0.00 C ATOM 89 CG PHE A 7 -10.624 -9.560 -4.479 1.00 0.00 C ATOM 90 CD1 PHE A 7 -11.029 -8.816 -5.594 1.00 0.00 C ATOM 91 CD2 PHE A 7 -11.571 -10.257 -3.720 1.00 0.00 C ATOM 92 CE1 PHE A 7 -12.384 -8.768 -5.948 1.00 0.00 C ATOM 93 CE2 PHE A 7 -12.925 -10.209 -4.074 1.00 0.00 C ATOM 94 CZ PHE A 7 -13.331 -9.465 -5.188 1.00 0.00 C ATOM 0 H PHE A 7 -6.371 -8.319 -4.236 1.00 0.00 H new ATOM 0 HA PHE A 7 -8.341 -8.141 -5.435 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.659 -10.395 -4.664 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.066 -9.875 -3.041 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -10.298 -8.280 -6.181 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -11.257 -10.832 -2.861 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -12.698 -8.193 -6.807 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -13.656 -10.746 -3.488 1.00 0.00 H new ATOM 0 HZ PHE A 7 -14.375 -9.429 -5.461 1.00 0.00 H new ATOM 104 N ARG A 8 -9.150 -5.920 -4.304 1.00 0.00 N ATOM 105 CA ARG A 8 -9.991 -4.770 -3.865 1.00 0.00 C ATOM 106 C ARG A 8 -9.385 -3.467 -4.391 1.00 0.00 C ATOM 107 O ARG A 8 -10.070 -2.632 -4.949 1.00 0.00 O ATOM 108 CB ARG A 8 -10.045 -4.725 -2.337 1.00 0.00 C ATOM 109 CG ARG A 8 -11.359 -5.344 -1.852 1.00 0.00 C ATOM 110 CD ARG A 8 -12.081 -4.358 -0.932 1.00 0.00 C ATOM 111 NE ARG A 8 -13.341 -3.893 -1.582 1.00 0.00 N ATOM 112 CZ ARG A 8 -13.377 -3.694 -2.872 1.00 0.00 C ATOM 113 NH1 ARG A 8 -12.373 -3.113 -3.468 1.00 0.00 N ATOM 114 NH2 ARG A 8 -14.415 -4.078 -3.564 1.00 0.00 N ATOM 0 H ARG A 8 -8.394 -5.683 -4.947 1.00 0.00 H new ATOM 0 HA ARG A 8 -11.000 -4.890 -4.259 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.198 -5.268 -1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.967 -3.695 -1.990 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.992 -5.593 -2.704 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -11.160 -6.275 -1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -12.307 -4.835 0.022 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.435 -3.506 -0.718 1.00 0.00 H new ATOM 0 HE ARG A 8 -14.175 -3.730 -1.018 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.562 -2.815 -2.927 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.399 -2.957 -4.476 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.199 -4.534 -3.097 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.442 -3.922 -4.572 1.00 0.00 H new ATOM 128 N ALA A 9 -8.104 -3.286 -4.218 1.00 0.00 N ATOM 129 CA ALA A 9 -7.454 -2.038 -4.709 1.00 0.00 C ATOM 130 C ALA A 9 -6.047 -2.363 -5.218 1.00 0.00 C ATOM 131 O ALA A 9 -5.689 -3.511 -5.388 1.00 0.00 O ATOM 132 CB ALA A 9 -7.367 -1.025 -3.565 1.00 0.00 C ATOM 0 H ALA A 9 -7.480 -3.948 -3.758 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.043 -1.614 -5.522 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.892 -0.112 -3.923 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.370 -0.795 -3.205 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.777 -1.446 -2.751 1.00 0.00 H new ATOM 138 N ASN A 10 -5.247 -1.361 -5.467 1.00 0.00 N ATOM 139 CA ASN A 10 -3.867 -1.616 -5.971 1.00 0.00 C ATOM 140 C ASN A 10 -2.917 -1.832 -4.791 1.00 0.00 C ATOM 141 O ASN A 10 -2.106 -0.986 -4.478 1.00 0.00 O ATOM 142 CB ASN A 10 -3.391 -0.410 -6.785 1.00 0.00 C ATOM 143 CG ASN A 10 -4.414 -0.096 -7.879 1.00 0.00 C ATOM 144 OD1 ASN A 10 -5.067 0.928 -7.841 1.00 0.00 O ATOM 145 ND2 ASN A 10 -4.582 -0.941 -8.858 1.00 0.00 N ATOM 0 H ASN A 10 -5.489 -0.378 -5.343 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.874 -2.506 -6.600 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.263 0.454 -6.133 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.419 -0.620 -7.231 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.262 -0.742 -9.592 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.034 -1.800 -8.890 1.00 0.00 H new ATOM 152 N CYS A 11 -3.005 -2.957 -4.135 1.00 0.00 N ATOM 153 CA CYS A 11 -2.098 -3.214 -2.978 1.00 0.00 C ATOM 154 C CYS A 11 -0.890 -4.028 -3.450 1.00 0.00 C ATOM 155 O CYS A 11 -0.938 -4.699 -4.464 1.00 0.00 O ATOM 156 CB CYS A 11 -2.849 -3.995 -1.900 1.00 0.00 C ATOM 157 SG CYS A 11 -4.494 -3.276 -1.667 1.00 0.00 S ATOM 0 H CYS A 11 -3.663 -3.707 -4.348 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.759 -2.264 -2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.936 -5.042 -2.189 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.293 -3.968 -0.963 1.00 0.00 H new ATOM 162 N GLU A 12 0.196 -3.973 -2.726 1.00 0.00 N ATOM 163 CA GLU A 12 1.407 -4.740 -3.135 1.00 0.00 C ATOM 164 C GLU A 12 1.709 -5.822 -2.093 1.00 0.00 C ATOM 165 O GLU A 12 1.608 -7.002 -2.364 1.00 0.00 O ATOM 166 CB GLU A 12 2.599 -3.787 -3.242 1.00 0.00 C ATOM 167 CG GLU A 12 3.859 -4.581 -3.593 1.00 0.00 C ATOM 168 CD GLU A 12 4.461 -5.177 -2.318 1.00 0.00 C ATOM 169 OE1 GLU A 12 5.099 -4.438 -1.587 1.00 0.00 O ATOM 170 OE2 GLU A 12 4.275 -6.362 -2.097 1.00 0.00 O ATOM 0 H GLU A 12 0.296 -3.430 -1.869 1.00 0.00 H new ATOM 0 HA GLU A 12 1.228 -5.211 -4.101 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.407 -3.033 -4.005 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.741 -3.258 -2.300 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.616 -5.376 -4.298 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.586 -3.932 -4.082 1.00 0.00 H new ATOM 177 N TYR A 13 2.074 -5.430 -0.902 1.00 0.00 N ATOM 178 CA TYR A 13 2.375 -6.434 0.156 1.00 0.00 C ATOM 179 C TYR A 13 1.147 -6.588 1.049 1.00 0.00 C ATOM 180 O TYR A 13 0.344 -7.483 0.869 1.00 0.00 O ATOM 181 CB TYR A 13 3.562 -5.952 0.994 1.00 0.00 C ATOM 182 CG TYR A 13 3.773 -6.882 2.166 1.00 0.00 C ATOM 183 CD1 TYR A 13 4.524 -8.052 2.005 1.00 0.00 C ATOM 184 CD2 TYR A 13 3.220 -6.571 3.414 1.00 0.00 C ATOM 185 CE1 TYR A 13 4.724 -8.910 3.092 1.00 0.00 C ATOM 186 CE2 TYR A 13 3.420 -7.429 4.502 1.00 0.00 C ATOM 187 CZ TYR A 13 4.171 -8.600 4.340 1.00 0.00 C ATOM 188 OH TYR A 13 4.368 -9.445 5.413 1.00 0.00 O ATOM 0 H TYR A 13 2.177 -4.456 -0.617 1.00 0.00 H new ATOM 0 HA TYR A 13 2.625 -7.392 -0.299 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.462 -5.916 0.380 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.379 -4.938 1.351 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.949 -8.293 1.042 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.639 -5.669 3.537 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.305 -9.812 2.968 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.996 -7.188 5.465 1.00 0.00 H new ATOM 0 HH TYR A 13 3.918 -9.081 6.203 1.00 0.00 H new ATOM 198 N GLN A 14 0.982 -5.712 1.998 1.00 0.00 N ATOM 199 CA GLN A 14 -0.207 -5.800 2.885 1.00 0.00 C ATOM 200 C GLN A 14 -1.294 -4.881 2.331 1.00 0.00 C ATOM 201 O GLN A 14 -1.072 -4.149 1.387 1.00 0.00 O ATOM 202 CB GLN A 14 0.166 -5.364 4.303 1.00 0.00 C ATOM 203 CG GLN A 14 0.255 -6.594 5.208 1.00 0.00 C ATOM 204 CD GLN A 14 -1.136 -7.206 5.377 1.00 0.00 C ATOM 205 OE1 GLN A 14 -2.018 -6.590 5.942 1.00 0.00 O ATOM 206 NE2 GLN A 14 -1.373 -8.399 4.906 1.00 0.00 N ATOM 0 H GLN A 14 1.618 -4.940 2.197 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.568 -6.828 2.920 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.120 -4.836 4.294 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.579 -4.668 4.689 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.936 -7.327 4.777 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.661 -6.315 6.180 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.633 -8.916 4.432 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.298 -8.815 5.012 1.00 0.00 H new ATOM 215 N CYS A 15 -2.468 -4.908 2.894 1.00 0.00 N ATOM 216 CA CYS A 15 -3.547 -4.029 2.369 1.00 0.00 C ATOM 217 C CYS A 15 -4.497 -3.624 3.496 1.00 0.00 C ATOM 218 O CYS A 15 -4.574 -4.264 4.527 1.00 0.00 O ATOM 219 CB CYS A 15 -4.328 -4.771 1.284 1.00 0.00 C ATOM 220 SG CYS A 15 -5.212 -6.167 2.023 1.00 0.00 S ATOM 0 H CYS A 15 -2.726 -5.495 3.688 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.096 -3.130 1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.034 -4.094 0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.648 -5.126 0.510 1.00 0.00 H new ATOM 225 N GLN A 16 -5.224 -2.562 3.294 1.00 0.00 N ATOM 226 CA GLN A 16 -6.185 -2.087 4.327 1.00 0.00 C ATOM 227 C GLN A 16 -7.325 -1.358 3.617 1.00 0.00 C ATOM 228 O GLN A 16 -7.710 -0.273 4.006 1.00 0.00 O ATOM 229 CB GLN A 16 -5.476 -1.128 5.287 1.00 0.00 C ATOM 230 CG GLN A 16 -6.320 -0.951 6.549 1.00 0.00 C ATOM 231 CD GLN A 16 -6.355 -2.266 7.330 1.00 0.00 C ATOM 232 OE1 GLN A 16 -7.414 -2.781 7.628 1.00 0.00 O ATOM 233 NE2 GLN A 16 -5.232 -2.834 7.677 1.00 0.00 N ATOM 0 H GLN A 16 -5.193 -1.996 2.446 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.575 -2.930 4.898 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.492 -1.519 5.547 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.319 -0.164 4.804 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.903 -0.158 7.170 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -7.332 -0.647 6.282 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.343 -2.401 7.427 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.244 -3.711 8.198 1.00 0.00 H new ATOM 242 N PRO A 17 -7.811 -1.984 2.580 1.00 0.00 N ATOM 243 CA PRO A 17 -8.906 -1.372 1.795 1.00 0.00 C ATOM 244 C PRO A 17 -9.898 -0.655 2.713 1.00 0.00 C ATOM 245 O PRO A 17 -9.947 -0.891 3.903 1.00 0.00 O ATOM 246 CB PRO A 17 -9.596 -2.534 1.071 1.00 0.00 C ATOM 247 CG PRO A 17 -8.874 -3.835 1.481 1.00 0.00 C ATOM 248 CD PRO A 17 -7.738 -3.454 2.438 1.00 0.00 C ATOM 0 HA PRO A 17 -8.526 -0.626 1.097 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -10.651 -2.580 1.341 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -9.549 -2.394 -0.009 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.568 -4.522 1.965 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.480 -4.347 0.603 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -7.857 -3.947 3.403 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.771 -3.761 2.040 1.00 0.00 H new ATOM 256 N LEU A 18 -10.686 0.221 2.156 1.00 0.00 N ATOM 257 CA LEU A 18 -11.684 0.968 2.969 1.00 0.00 C ATOM 258 C LEU A 18 -10.960 1.860 3.971 1.00 0.00 C ATOM 259 O LEU A 18 -10.886 1.566 5.147 1.00 0.00 O ATOM 260 CB LEU A 18 -12.578 -0.009 3.720 1.00 0.00 C ATOM 261 CG LEU A 18 -13.820 -0.319 2.884 1.00 0.00 C ATOM 262 CD1 LEU A 18 -13.503 -1.441 1.893 1.00 0.00 C ATOM 263 CD2 LEU A 18 -14.957 -0.762 3.807 1.00 0.00 C ATOM 0 H LEU A 18 -10.681 0.453 1.163 1.00 0.00 H new ATOM 0 HA LEU A 18 -12.296 1.580 2.307 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -12.031 -0.928 3.931 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -12.871 0.416 4.680 1.00 0.00 H new ATOM 0 HG LEU A 18 -14.121 0.574 2.337 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -14.389 -1.661 1.297 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -12.692 -1.127 1.235 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -13.202 -2.335 2.439 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -15.843 -0.983 3.212 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -14.655 -1.655 4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -15.184 0.036 4.513 1.00 0.00 H new ATOM 275 N ASN A 19 -10.429 2.947 3.507 1.00 0.00 N ATOM 276 CA ASN A 19 -9.703 3.877 4.416 1.00 0.00 C ATOM 277 C ASN A 19 -10.420 5.230 4.446 1.00 0.00 C ATOM 278 O ASN A 19 -10.150 6.102 3.644 1.00 0.00 O ATOM 279 CB ASN A 19 -8.271 4.069 3.912 1.00 0.00 C ATOM 280 CG ASN A 19 -7.617 5.233 4.658 1.00 0.00 C ATOM 281 OD1 ASN A 19 -7.330 5.132 5.834 1.00 0.00 O ATOM 282 ND2 ASN A 19 -7.367 6.344 4.020 1.00 0.00 N ATOM 0 H ASN A 19 -10.464 3.238 2.530 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.681 3.457 5.422 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.695 3.156 4.065 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.275 4.267 2.840 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.931 7.126 4.509 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.607 6.430 3.032 1.00 0.00 H new ATOM 289 N GLN A 20 -11.328 5.411 5.369 1.00 0.00 N ATOM 290 CA GLN A 20 -12.064 6.705 5.463 1.00 0.00 C ATOM 291 C GLN A 20 -13.175 6.750 4.409 1.00 0.00 C ATOM 292 O GLN A 20 -14.342 6.620 4.722 1.00 0.00 O ATOM 293 CB GLN A 20 -11.092 7.868 5.237 1.00 0.00 C ATOM 294 CG GLN A 20 -11.596 9.108 5.976 1.00 0.00 C ATOM 295 CD GLN A 20 -11.716 10.275 4.993 1.00 0.00 C ATOM 296 OE1 GLN A 20 -10.997 10.337 4.016 1.00 0.00 O ATOM 297 NE2 GLN A 20 -12.601 11.208 5.212 1.00 0.00 N ATOM 0 H GLN A 20 -11.592 4.714 6.065 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.508 6.792 6.455 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.098 7.599 5.593 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -11.002 8.079 4.171 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.564 8.903 6.434 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.910 9.367 6.783 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.205 11.156 6.032 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.689 11.990 4.563 1.00 0.00 H new ATOM 306 N THR A 21 -12.827 6.934 3.165 1.00 0.00 N ATOM 307 CA THR A 21 -13.869 6.987 2.100 1.00 0.00 C ATOM 308 C THR A 21 -13.278 6.463 0.792 1.00 0.00 C ATOM 309 O THR A 21 -13.582 6.950 -0.280 1.00 0.00 O ATOM 310 CB THR A 21 -14.330 8.435 1.909 1.00 0.00 C ATOM 311 OG1 THR A 21 -15.133 8.523 0.741 1.00 0.00 O ATOM 312 CG2 THR A 21 -13.111 9.347 1.763 1.00 0.00 C ATOM 0 H THR A 21 -11.867 7.050 2.840 1.00 0.00 H new ATOM 0 HA THR A 21 -14.721 6.372 2.389 1.00 0.00 H new ATOM 0 HB THR A 21 -14.912 8.749 2.776 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.614 8.226 -0.036 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.441 10.377 1.627 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.496 9.279 2.660 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.526 9.036 0.897 1.00 0.00 H new ATOM 320 N SER A 22 -12.432 5.474 0.871 1.00 0.00 N ATOM 321 CA SER A 22 -11.813 4.918 -0.363 1.00 0.00 C ATOM 322 C SER A 22 -11.113 3.601 -0.022 1.00 0.00 C ATOM 323 O SER A 22 -11.594 2.824 0.777 1.00 0.00 O ATOM 324 CB SER A 22 -10.798 5.921 -0.914 1.00 0.00 C ATOM 325 OG SER A 22 -11.241 7.242 -0.630 1.00 0.00 O ATOM 0 H SER A 22 -12.142 5.026 1.740 1.00 0.00 H new ATOM 0 HA SER A 22 -12.580 4.735 -1.115 1.00 0.00 H new ATOM 0 HB2 SER A 22 -9.819 5.749 -0.466 1.00 0.00 H new ATOM 0 HB3 SER A 22 -10.684 5.787 -1.990 1.00 0.00 H new ATOM 0 HG SER A 22 -12.125 7.384 -1.030 1.00 0.00 H new ATOM 331 N TYR A 23 -9.981 3.345 -0.612 1.00 0.00 N ATOM 332 CA TYR A 23 -9.255 2.088 -0.312 1.00 0.00 C ATOM 333 C TYR A 23 -7.767 2.373 -0.261 1.00 0.00 C ATOM 334 O TYR A 23 -7.221 3.093 -1.072 1.00 0.00 O ATOM 335 CB TYR A 23 -9.552 1.037 -1.384 1.00 0.00 C ATOM 336 CG TYR A 23 -9.615 1.704 -2.736 1.00 0.00 C ATOM 337 CD1 TYR A 23 -8.434 2.086 -3.385 1.00 0.00 C ATOM 338 CD2 TYR A 23 -10.854 1.941 -3.343 1.00 0.00 C ATOM 339 CE1 TYR A 23 -8.493 2.704 -4.639 1.00 0.00 C ATOM 340 CE2 TYR A 23 -10.913 2.560 -4.597 1.00 0.00 C ATOM 341 CZ TYR A 23 -9.732 2.941 -5.245 1.00 0.00 C ATOM 342 OH TYR A 23 -9.790 3.551 -6.482 1.00 0.00 O ATOM 0 H TYR A 23 -9.528 3.956 -1.291 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.585 1.701 0.652 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.778 0.269 -1.381 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -10.497 0.538 -1.168 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.478 1.904 -2.917 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -11.765 1.646 -2.843 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.582 2.998 -5.139 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -11.869 2.744 -5.064 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.726 3.640 -6.760 1.00 0.00 H new ATOM 352 N LEU A 24 -7.122 1.827 0.715 1.00 0.00 N ATOM 353 CA LEU A 24 -5.668 2.068 0.880 1.00 0.00 C ATOM 354 C LEU A 24 -4.963 0.769 1.280 1.00 0.00 C ATOM 355 O LEU A 24 -5.526 -0.074 1.948 1.00 0.00 O ATOM 356 CB LEU A 24 -5.493 3.113 1.976 1.00 0.00 C ATOM 357 CG LEU A 24 -4.070 3.671 1.942 1.00 0.00 C ATOM 358 CD1 LEU A 24 -4.108 5.143 1.524 1.00 0.00 C ATOM 359 CD2 LEU A 24 -3.444 3.555 3.334 1.00 0.00 C ATOM 0 H LEU A 24 -7.541 1.216 1.416 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.232 2.418 -0.055 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.213 3.920 1.839 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.695 2.668 2.950 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.475 3.104 1.226 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.093 5.541 1.500 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.555 5.229 0.534 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.703 5.709 2.241 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.429 3.953 3.311 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.040 4.122 4.049 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.417 2.508 3.634 1.00 0.00 H new ATOM 371 N CYS A 25 -3.731 0.601 0.872 1.00 0.00 N ATOM 372 CA CYS A 25 -2.989 -0.643 1.229 1.00 0.00 C ATOM 373 C CYS A 25 -1.663 -0.276 1.898 1.00 0.00 C ATOM 374 O CYS A 25 -1.334 0.883 2.056 1.00 0.00 O ATOM 375 CB CYS A 25 -2.709 -1.455 -0.038 1.00 0.00 C ATOM 376 SG CYS A 25 -4.133 -1.356 -1.151 1.00 0.00 S ATOM 0 H CYS A 25 -3.208 1.271 0.308 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.592 -1.236 1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.818 -1.074 -0.537 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.509 -2.495 0.221 1.00 0.00 H new ATOM 381 N VAL A 26 -0.897 -1.259 2.290 1.00 0.00 N ATOM 382 CA VAL A 26 0.410 -0.973 2.948 1.00 0.00 C ATOM 383 C VAL A 26 1.532 -1.082 1.911 1.00 0.00 C ATOM 384 O VAL A 26 1.360 -0.721 0.763 1.00 0.00 O ATOM 385 CB VAL A 26 0.644 -1.984 4.073 1.00 0.00 C ATOM 386 CG1 VAL A 26 1.553 -1.366 5.137 1.00 0.00 C ATOM 387 CG2 VAL A 26 -0.696 -2.359 4.709 1.00 0.00 C ATOM 0 H VAL A 26 -1.121 -2.248 2.183 1.00 0.00 H new ATOM 0 HA VAL A 26 0.400 0.034 3.366 1.00 0.00 H new ATOM 0 HB VAL A 26 1.117 -2.876 3.663 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.719 -2.087 5.937 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.509 -1.097 4.687 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.080 -0.473 5.545 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.530 -3.079 5.510 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.168 -1.465 5.117 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.346 -2.800 3.954 1.00 0.00 H new ATOM 397 N CYS A 27 2.680 -1.574 2.297 1.00 0.00 N ATOM 398 CA CYS A 27 3.799 -1.694 1.319 1.00 0.00 C ATOM 399 C CYS A 27 4.619 -2.952 1.615 1.00 0.00 C ATOM 400 O CYS A 27 4.932 -3.721 0.727 1.00 0.00 O ATOM 401 CB CYS A 27 4.701 -0.463 1.420 1.00 0.00 C ATOM 402 SG CYS A 27 5.227 0.030 -0.238 1.00 0.00 S ATOM 0 H CYS A 27 2.890 -1.896 3.242 1.00 0.00 H new ATOM 0 HA CYS A 27 3.387 -1.764 0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.166 0.355 1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.570 -0.685 2.039 1.00 0.00 H new ATOM 407 N ALA A 28 4.977 -3.170 2.852 1.00 0.00 N ATOM 408 CA ALA A 28 5.780 -4.380 3.189 1.00 0.00 C ATOM 409 C ALA A 28 6.337 -4.248 4.608 1.00 0.00 C ATOM 410 O ALA A 28 5.824 -3.501 5.419 1.00 0.00 O ATOM 411 CB ALA A 28 6.936 -4.514 2.196 1.00 0.00 C ATOM 0 H ALA A 28 4.749 -2.565 3.641 1.00 0.00 H new ATOM 0 HA ALA A 28 5.146 -5.265 3.132 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.525 -5.398 2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.538 -4.611 1.186 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.570 -3.629 2.254 1.00 0.00 H new ATOM 417 N GLU A 29 7.382 -4.967 4.916 1.00 0.00 N ATOM 418 CA GLU A 29 7.968 -4.879 6.284 1.00 0.00 C ATOM 419 C GLU A 29 9.455 -4.537 6.184 1.00 0.00 C ATOM 420 O GLU A 29 10.308 -5.333 6.524 1.00 0.00 O ATOM 421 CB GLU A 29 7.805 -6.222 6.998 1.00 0.00 C ATOM 422 CG GLU A 29 8.635 -6.220 8.282 1.00 0.00 C ATOM 423 CD GLU A 29 7.725 -6.494 9.480 1.00 0.00 C ATOM 424 OE1 GLU A 29 7.173 -7.580 9.542 1.00 0.00 O ATOM 425 OE2 GLU A 29 7.595 -5.614 10.314 1.00 0.00 O ATOM 0 H GLU A 29 7.855 -5.610 4.281 1.00 0.00 H new ATOM 0 HA GLU A 29 7.452 -4.101 6.847 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.755 -6.397 7.231 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.126 -7.034 6.346 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.415 -6.979 8.224 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.134 -5.258 8.403 1.00 0.00 H new ATOM 432 N GLY A 30 9.775 -3.358 5.726 1.00 0.00 N ATOM 433 CA GLY A 30 11.209 -2.970 5.613 1.00 0.00 C ATOM 434 C GLY A 30 11.499 -2.460 4.200 1.00 0.00 C ATOM 435 O GLY A 30 12.599 -2.590 3.699 1.00 0.00 O ATOM 0 H GLY A 30 9.107 -2.648 5.426 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.444 -2.196 6.344 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.845 -3.826 5.838 1.00 0.00 H new ATOM 439 N PHE A 31 10.528 -1.872 3.556 1.00 0.00 N ATOM 440 CA PHE A 31 10.754 -1.352 2.189 1.00 0.00 C ATOM 441 C PHE A 31 10.792 0.177 2.249 1.00 0.00 C ATOM 442 O PHE A 31 11.017 0.761 3.291 1.00 0.00 O ATOM 443 CB PHE A 31 9.612 -1.820 1.278 1.00 0.00 C ATOM 444 CG PHE A 31 9.775 -3.291 0.949 1.00 0.00 C ATOM 445 CD1 PHE A 31 10.846 -4.027 1.478 1.00 0.00 C ATOM 446 CD2 PHE A 31 8.848 -3.918 0.106 1.00 0.00 C ATOM 447 CE1 PHE A 31 10.988 -5.383 1.162 1.00 0.00 C ATOM 448 CE2 PHE A 31 8.990 -5.275 -0.208 1.00 0.00 C ATOM 449 CZ PHE A 31 10.060 -6.007 0.320 1.00 0.00 C ATOM 0 H PHE A 31 9.587 -1.732 3.924 1.00 0.00 H new ATOM 0 HA PHE A 31 11.698 -1.723 1.790 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.653 -1.654 1.769 1.00 0.00 H new ATOM 0 HB3 PHE A 31 9.606 -1.233 0.360 1.00 0.00 H new ATOM 0 HD1 PHE A 31 11.561 -3.547 2.129 1.00 0.00 H new ATOM 0 HD2 PHE A 31 8.023 -3.354 -0.302 1.00 0.00 H new ATOM 0 HE1 PHE A 31 11.814 -5.948 1.568 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.274 -5.757 -0.857 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.170 -7.054 0.078 1.00 0.00 H new ATOM 459 N ALA A 32 10.575 0.829 1.147 1.00 0.00 N ATOM 460 CA ALA A 32 10.599 2.318 1.142 1.00 0.00 C ATOM 461 C ALA A 32 9.318 2.841 0.492 1.00 0.00 C ATOM 462 O ALA A 32 9.364 3.514 -0.519 1.00 0.00 O ATOM 463 CB ALA A 32 11.813 2.808 0.348 1.00 0.00 C ATOM 0 H ALA A 32 10.381 0.396 0.244 1.00 0.00 H new ATOM 0 HA ALA A 32 10.666 2.686 2.166 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.830 3.898 0.345 1.00 0.00 H new ATOM 0 HB2 ALA A 32 12.726 2.432 0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.749 2.443 -0.677 1.00 0.00 H new ATOM 469 N PRO A 33 8.212 2.509 1.099 1.00 0.00 N ATOM 470 CA PRO A 33 6.917 2.967 0.546 1.00 0.00 C ATOM 471 C PRO A 33 7.034 4.415 0.063 1.00 0.00 C ATOM 472 O PRO A 33 6.940 5.349 0.835 1.00 0.00 O ATOM 473 CB PRO A 33 5.915 2.866 1.703 1.00 0.00 C ATOM 474 CG PRO A 33 6.676 2.330 2.936 1.00 0.00 C ATOM 475 CD PRO A 33 8.135 2.105 2.520 1.00 0.00 C ATOM 0 HA PRO A 33 6.604 2.367 -0.308 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.478 3.841 1.917 1.00 0.00 H new ATOM 0 HB3 PRO A 33 5.093 2.199 1.441 1.00 0.00 H new ATOM 0 HG2 PRO A 33 6.618 3.041 3.760 1.00 0.00 H new ATOM 0 HG3 PRO A 33 6.230 1.399 3.286 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.813 2.698 3.133 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.422 1.061 2.647 1.00 0.00 H new ATOM 483 N ILE A 34 7.244 4.608 -1.212 1.00 0.00 N ATOM 484 CA ILE A 34 7.375 5.993 -1.747 1.00 0.00 C ATOM 485 C ILE A 34 6.257 6.875 -1.182 1.00 0.00 C ATOM 486 O ILE A 34 5.297 6.379 -0.624 1.00 0.00 O ATOM 487 CB ILE A 34 7.276 5.962 -3.273 1.00 0.00 C ATOM 488 CG1 ILE A 34 6.062 5.127 -3.690 1.00 0.00 C ATOM 489 CG2 ILE A 34 8.546 5.337 -3.852 1.00 0.00 C ATOM 490 CD1 ILE A 34 5.169 5.953 -4.620 1.00 0.00 C ATOM 0 H ILE A 34 7.330 3.865 -1.906 1.00 0.00 H new ATOM 0 HA ILE A 34 8.341 6.402 -1.451 1.00 0.00 H new ATOM 0 HB ILE A 34 7.165 6.978 -3.651 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.389 4.218 -4.195 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.500 4.818 -2.809 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.477 5.314 -4.940 1.00 0.00 H new ATOM 0 HG22 ILE A 34 9.411 5.930 -3.556 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.656 4.321 -3.474 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.305 5.359 -4.917 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.832 6.849 -4.099 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.734 6.240 -5.507 1.00 0.00 H new ATOM 502 N PRO A 35 6.422 8.161 -1.349 1.00 0.00 N ATOM 503 CA PRO A 35 5.389 9.089 -0.837 1.00 0.00 C ATOM 504 C PRO A 35 4.454 9.500 -1.976 1.00 0.00 C ATOM 505 O PRO A 35 3.287 9.765 -1.769 1.00 0.00 O ATOM 506 CB PRO A 35 6.153 10.310 -0.312 1.00 0.00 C ATOM 507 CG PRO A 35 7.647 10.097 -0.630 1.00 0.00 C ATOM 508 CD PRO A 35 7.788 8.721 -1.295 1.00 0.00 C ATOM 0 HA PRO A 35 4.779 8.632 -0.057 1.00 0.00 H new ATOM 0 HB2 PRO A 35 5.787 11.222 -0.783 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.002 10.424 0.762 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.013 10.882 -1.292 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.243 10.145 0.281 1.00 0.00 H new ATOM 0 HD2 PRO A 35 8.214 8.811 -2.294 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.453 8.075 -0.722 1.00 0.00 H new ATOM 516 N HIS A 36 4.962 9.555 -3.178 1.00 0.00 N ATOM 517 CA HIS A 36 4.105 9.949 -4.331 1.00 0.00 C ATOM 518 C HIS A 36 2.758 9.234 -4.227 1.00 0.00 C ATOM 519 O HIS A 36 1.752 9.710 -4.715 1.00 0.00 O ATOM 520 CB HIS A 36 4.791 9.552 -5.640 1.00 0.00 C ATOM 521 CG HIS A 36 6.032 10.380 -5.831 1.00 0.00 C ATOM 522 ND1 HIS A 36 6.941 10.125 -6.846 1.00 0.00 N ATOM 523 CD2 HIS A 36 6.526 11.464 -5.148 1.00 0.00 C ATOM 524 CE1 HIS A 36 7.927 11.035 -6.744 1.00 0.00 C ATOM 525 NE2 HIS A 36 7.723 11.875 -5.726 1.00 0.00 N ATOM 0 H HIS A 36 5.933 9.344 -3.410 1.00 0.00 H new ATOM 0 HA HIS A 36 3.950 11.028 -4.316 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.048 8.493 -5.621 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.110 9.700 -6.478 1.00 0.00 H new ATOM 0 HD2 HIS A 36 6.057 11.927 -4.292 1.00 0.00 H new ATOM 0 HE1 HIS A 36 8.780 11.081 -7.405 1.00 0.00 H new ATOM 0 HE2 HIS A 36 8.317 12.651 -5.435 1.00 0.00 H new ATOM 533 N GLU A 37 2.729 8.091 -3.596 1.00 0.00 N ATOM 534 CA GLU A 37 1.441 7.351 -3.464 1.00 0.00 C ATOM 535 C GLU A 37 1.674 6.025 -2.737 1.00 0.00 C ATOM 536 O GLU A 37 2.505 5.235 -3.140 1.00 0.00 O ATOM 537 CB GLU A 37 0.870 7.065 -4.856 1.00 0.00 C ATOM 538 CG GLU A 37 -0.578 7.556 -4.925 1.00 0.00 C ATOM 539 CD GLU A 37 -0.861 8.116 -6.319 1.00 0.00 C ATOM 540 OE1 GLU A 37 -1.167 7.330 -7.201 1.00 0.00 O ATOM 541 OE2 GLU A 37 -0.766 9.321 -6.483 1.00 0.00 O ATOM 0 H GLU A 37 3.537 7.639 -3.168 1.00 0.00 H new ATOM 0 HA GLU A 37 0.739 7.959 -2.894 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.471 7.564 -5.617 1.00 0.00 H new ATOM 0 HB3 GLU A 37 0.913 5.996 -5.066 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.262 6.736 -4.705 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.749 8.325 -4.171 1.00 0.00 H new ATOM 548 N PRO A 38 0.920 5.819 -1.690 1.00 0.00 N ATOM 549 CA PRO A 38 1.075 4.554 -0.940 1.00 0.00 C ATOM 550 C PRO A 38 0.700 3.378 -1.842 1.00 0.00 C ATOM 551 O PRO A 38 -0.060 3.541 -2.769 1.00 0.00 O ATOM 552 CB PRO A 38 0.105 4.650 0.245 1.00 0.00 C ATOM 553 CG PRO A 38 -0.615 6.012 0.147 1.00 0.00 C ATOM 554 CD PRO A 38 -0.073 6.736 -1.092 1.00 0.00 C ATOM 0 HA PRO A 38 2.099 4.399 -0.601 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.616 3.833 0.218 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.644 4.568 1.189 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.693 5.870 0.067 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.437 6.604 1.045 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.874 6.959 -1.797 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.386 7.687 -0.820 1.00 0.00 H new ATOM 562 N HIS A 39 1.242 2.212 -1.562 1.00 0.00 N ATOM 563 CA HIS A 39 0.965 0.972 -2.371 1.00 0.00 C ATOM 564 C HIS A 39 2.179 0.653 -3.251 1.00 0.00 C ATOM 565 O HIS A 39 2.170 -0.292 -4.015 1.00 0.00 O ATOM 566 CB HIS A 39 -0.298 1.124 -3.242 1.00 0.00 C ATOM 567 CG HIS A 39 0.017 1.809 -4.554 1.00 0.00 C ATOM 568 ND1 HIS A 39 -0.874 1.815 -5.616 1.00 0.00 N ATOM 569 CD2 HIS A 39 1.103 2.536 -4.978 1.00 0.00 C ATOM 570 CE1 HIS A 39 -0.314 2.525 -6.613 1.00 0.00 C ATOM 571 NE2 HIS A 39 0.892 2.986 -6.276 1.00 0.00 N ATOM 0 H HIS A 39 1.884 2.063 -0.783 1.00 0.00 H new ATOM 0 HA HIS A 39 0.785 0.150 -1.678 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.728 0.142 -3.437 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.049 1.699 -2.700 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -1.788 1.363 -5.638 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.988 2.729 -4.390 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -0.784 2.700 -7.570 1.00 0.00 H new ATOM 579 N ARG A 40 3.220 1.432 -3.149 1.00 0.00 N ATOM 580 CA ARG A 40 4.431 1.172 -3.976 1.00 0.00 C ATOM 581 C ARG A 40 5.646 1.048 -3.056 1.00 0.00 C ATOM 582 O ARG A 40 5.860 1.863 -2.182 1.00 0.00 O ATOM 583 CB ARG A 40 4.643 2.330 -4.952 1.00 0.00 C ATOM 584 CG ARG A 40 3.950 2.013 -6.280 1.00 0.00 C ATOM 585 CD ARG A 40 3.731 3.310 -7.064 1.00 0.00 C ATOM 586 NE ARG A 40 2.799 3.058 -8.201 1.00 0.00 N ATOM 587 CZ ARG A 40 2.845 1.924 -8.849 1.00 0.00 C ATOM 588 NH1 ARG A 40 3.768 1.726 -9.752 1.00 0.00 N ATOM 589 NH2 ARG A 40 1.971 0.990 -8.593 1.00 0.00 N ATOM 0 H ARG A 40 3.284 2.238 -2.528 1.00 0.00 H new ATOM 0 HA ARG A 40 4.301 0.248 -4.539 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.242 3.252 -4.531 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.709 2.491 -5.115 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.557 1.321 -6.863 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.995 1.521 -6.096 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.321 4.078 -6.408 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.683 3.686 -7.438 1.00 0.00 H new ATOM 0 HE ARG A 40 2.124 3.773 -8.473 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.452 2.456 -9.951 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.805 0.841 -10.258 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.251 1.145 -7.887 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.007 0.105 -9.099 1.00 0.00 H new ATOM 603 N CYS A 41 6.440 0.030 -3.239 1.00 0.00 N ATOM 604 CA CYS A 41 7.634 -0.143 -2.364 1.00 0.00 C ATOM 605 C CYS A 41 8.899 -0.194 -3.223 1.00 0.00 C ATOM 606 O CYS A 41 8.902 -0.739 -4.309 1.00 0.00 O ATOM 607 CB CYS A 41 7.502 -1.447 -1.574 1.00 0.00 C ATOM 608 SG CYS A 41 5.769 -1.706 -1.115 1.00 0.00 S ATOM 0 H CYS A 41 6.315 -0.687 -3.953 1.00 0.00 H new ATOM 0 HA CYS A 41 7.700 0.698 -1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 41 7.859 -2.285 -2.173 1.00 0.00 H new ATOM 0 HB3 CYS A 41 8.124 -1.407 -0.680 1.00 0.00 H new ATOM 613 N GLN A 42 9.973 0.371 -2.744 1.00 0.00 N ATOM 614 CA GLN A 42 11.236 0.352 -3.534 1.00 0.00 C ATOM 615 C GLN A 42 12.267 -0.528 -2.828 1.00 0.00 C ATOM 616 O GLN A 42 13.435 -0.521 -3.158 1.00 0.00 O ATOM 617 CB GLN A 42 11.781 1.776 -3.664 1.00 0.00 C ATOM 618 CG GLN A 42 11.610 2.257 -5.105 1.00 0.00 C ATOM 619 CD GLN A 42 12.263 3.632 -5.265 1.00 0.00 C ATOM 620 OE1 GLN A 42 13.471 3.753 -5.218 1.00 0.00 O ATOM 621 NE2 GLN A 42 11.509 4.680 -5.454 1.00 0.00 N ATOM 0 H GLN A 42 10.031 0.844 -1.842 1.00 0.00 H new ATOM 0 HA GLN A 42 11.036 -0.050 -4.527 1.00 0.00 H new ATOM 0 HB2 GLN A 42 11.253 2.443 -2.982 1.00 0.00 H new ATOM 0 HB3 GLN A 42 12.834 1.801 -3.383 1.00 0.00 H new ATOM 0 HG2 GLN A 42 12.064 1.545 -5.794 1.00 0.00 H new ATOM 0 HG3 GLN A 42 10.551 2.314 -5.357 1.00 0.00 H new ATOM 0 HE21 GLN A 42 10.495 4.578 -5.493 1.00 0.00 H new ATOM 0 HE22 GLN A 42 11.934 5.601 -5.562 1.00 0.00 H new ATOM 630 N MET A 43 11.836 -1.292 -1.864 1.00 0.00 N ATOM 631 CA MET A 43 12.776 -2.186 -1.127 1.00 0.00 C ATOM 632 C MET A 43 14.009 -1.395 -0.677 1.00 0.00 C ATOM 633 O MET A 43 14.892 -1.101 -1.458 1.00 0.00 O ATOM 634 CB MET A 43 13.211 -3.332 -2.044 1.00 0.00 C ATOM 635 CG MET A 43 13.918 -4.408 -1.215 1.00 0.00 C ATOM 636 SD MET A 43 15.684 -4.025 -1.109 1.00 0.00 S ATOM 637 CE MET A 43 16.160 -5.441 -0.088 1.00 0.00 C ATOM 0 H MET A 43 10.866 -1.337 -1.552 1.00 0.00 H new ATOM 0 HA MET A 43 12.272 -2.589 -0.249 1.00 0.00 H new ATOM 0 HB2 MET A 43 12.344 -3.758 -2.548 1.00 0.00 H new ATOM 0 HB3 MET A 43 13.879 -2.958 -2.820 1.00 0.00 H new ATOM 0 HG2 MET A 43 13.485 -4.456 -0.216 1.00 0.00 H new ATOM 0 HG3 MET A 43 13.774 -5.387 -1.672 1.00 0.00 H new ATOM 0 HE1 MET A 43 17.232 -5.406 0.105 1.00 0.00 H new ATOM 0 HE2 MET A 43 15.619 -5.406 0.858 1.00 0.00 H new ATOM 0 HE3 MET A 43 15.916 -6.365 -0.611 1.00 0.00 H new ATOM 647 N PHE A 44 14.077 -1.054 0.580 1.00 0.00 N ATOM 648 CA PHE A 44 15.249 -0.287 1.087 1.00 0.00 C ATOM 649 C PHE A 44 16.539 -1.022 0.715 1.00 0.00 C ATOM 650 O PHE A 44 16.624 -2.207 0.992 1.00 0.00 O ATOM 651 CB PHE A 44 15.152 -0.165 2.610 1.00 0.00 C ATOM 652 CG PHE A 44 15.636 1.198 3.041 1.00 0.00 C ATOM 653 CD1 PHE A 44 16.995 1.520 2.950 1.00 0.00 C ATOM 654 CD2 PHE A 44 14.725 2.141 3.533 1.00 0.00 C ATOM 655 CE1 PHE A 44 17.443 2.783 3.352 1.00 0.00 C ATOM 656 CE2 PHE A 44 15.173 3.405 3.934 1.00 0.00 C ATOM 657 CZ PHE A 44 16.532 3.725 3.843 1.00 0.00 C ATOM 658 OXT PHE A 44 17.421 -0.386 0.162 1.00 0.00 O ATOM 0 H PHE A 44 13.369 -1.274 1.280 1.00 0.00 H new ATOM 0 HA PHE A 44 15.257 0.707 0.640 1.00 0.00 H new ATOM 0 HB2 PHE A 44 14.121 -0.315 2.932 1.00 0.00 H new ATOM 0 HB3 PHE A 44 15.751 -0.942 3.086 1.00 0.00 H new ATOM 0 HD1 PHE A 44 17.698 0.794 2.569 1.00 0.00 H new ATOM 0 HD2 PHE A 44 13.676 1.893 3.603 1.00 0.00 H new ATOM 0 HE1 PHE A 44 18.492 3.031 3.283 1.00 0.00 H new ATOM 0 HE2 PHE A 44 14.470 4.132 4.313 1.00 0.00 H new ATOM 0 HZ PHE A 44 16.878 4.700 4.152 1.00 0.00 H new TER 668 PHE A 44