USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 314 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.0787 X(o=-0.079,f=-0.006) USER MOD Single : A 25 HIS : no HD1:sc= -0.191 X(o=-0.19,f=-0.37) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0513 USER MOD Single : A 27 HIS : no HE2:sc= -0.231 K(o=-0.23,f=-1.6) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.352 22.993 -0.545 1.00 0.00 N ATOM 2 CA GLY A 1 -19.648 21.573 -0.583 1.00 0.00 C ATOM 3 C GLY A 1 -19.761 20.967 0.802 1.00 0.00 C ATOM 4 O GLY A 1 -20.563 21.417 1.620 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.285 23.360 -1.516 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.110 23.492 -0.038 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.448 23.146 -0.054 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.581 21.414 -1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.866 21.057 -1.139 1.00 0.00 H new ATOM 8 N SER A 2 -18.957 19.942 1.065 1.00 0.00 N ATOM 9 CA SER A 2 -18.974 19.269 2.358 1.00 0.00 C ATOM 10 C SER A 2 -17.941 19.878 3.301 1.00 0.00 C ATOM 11 O SER A 2 -17.109 20.687 2.889 1.00 0.00 O ATOM 12 CB SER A 2 -18.703 17.774 2.183 1.00 0.00 C ATOM 13 OG SER A 2 -19.781 17.134 1.523 1.00 0.00 O ATOM 0 H SER A 2 -18.285 19.559 0.399 1.00 0.00 H new ATOM 0 HA SER A 2 -19.963 19.402 2.796 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.786 17.632 1.611 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.545 17.313 3.158 1.00 0.00 H new ATOM 0 HG SER A 2 -19.582 16.180 1.422 1.00 0.00 H new ATOM 19 N SER A 3 -18.001 19.484 4.569 1.00 0.00 N ATOM 20 CA SER A 3 -17.073 19.993 5.572 1.00 0.00 C ATOM 21 C SER A 3 -15.628 19.735 5.157 1.00 0.00 C ATOM 22 O SER A 3 -14.799 20.643 5.155 1.00 0.00 O ATOM 23 CB SER A 3 -17.350 19.343 6.930 1.00 0.00 C ATOM 24 OG SER A 3 -18.682 19.586 7.349 1.00 0.00 O ATOM 0 H SER A 3 -18.682 18.814 4.926 1.00 0.00 H new ATOM 0 HA SER A 3 -17.221 21.070 5.655 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.176 18.269 6.865 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.655 19.734 7.673 1.00 0.00 H new ATOM 0 HG SER A 3 -18.835 19.159 8.218 1.00 0.00 H new ATOM 30 N GLY A 4 -15.334 18.486 4.807 1.00 0.00 N ATOM 31 CA GLY A 4 -13.989 18.129 4.395 1.00 0.00 C ATOM 32 C GLY A 4 -13.233 17.377 5.472 1.00 0.00 C ATOM 33 O GLY A 4 -13.653 16.302 5.900 1.00 0.00 O ATOM 0 H GLY A 4 -16.003 17.716 4.802 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.039 17.516 3.495 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.440 19.034 4.134 1.00 0.00 H new ATOM 37 N SER A 5 -12.113 17.943 5.912 1.00 0.00 N ATOM 38 CA SER A 5 -11.294 17.317 6.942 1.00 0.00 C ATOM 39 C SER A 5 -10.875 18.336 7.997 1.00 0.00 C ATOM 40 O SER A 5 -10.499 19.463 7.674 1.00 0.00 O ATOM 41 CB SER A 5 -10.054 16.675 6.317 1.00 0.00 C ATOM 42 OG SER A 5 -10.414 15.660 5.396 1.00 0.00 O ATOM 0 H SER A 5 -11.753 18.834 5.571 1.00 0.00 H new ATOM 0 HA SER A 5 -11.891 16.544 7.425 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.463 17.437 5.810 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.425 16.253 7.101 1.00 0.00 H new ATOM 0 HG SER A 5 -9.604 15.267 5.009 1.00 0.00 H new ATOM 48 N SER A 6 -10.945 17.932 9.262 1.00 0.00 N ATOM 49 CA SER A 6 -10.577 18.811 10.366 1.00 0.00 C ATOM 50 C SER A 6 -9.326 18.299 11.074 1.00 0.00 C ATOM 51 O SER A 6 -9.412 17.626 12.101 1.00 0.00 O ATOM 52 CB SER A 6 -11.732 18.921 11.364 1.00 0.00 C ATOM 53 OG SER A 6 -11.547 20.021 12.238 1.00 0.00 O ATOM 0 H SER A 6 -11.253 17.002 9.547 1.00 0.00 H new ATOM 0 HA SER A 6 -10.364 19.798 9.957 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.673 19.035 10.825 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.805 18.001 11.943 1.00 0.00 H new ATOM 0 HG SER A 6 -12.299 20.071 12.865 1.00 0.00 H new ATOM 59 N GLY A 7 -8.164 18.624 10.517 1.00 0.00 N ATOM 60 CA GLY A 7 -6.911 18.189 11.107 1.00 0.00 C ATOM 61 C GLY A 7 -5.982 17.554 10.093 1.00 0.00 C ATOM 62 O GLY A 7 -6.252 16.462 9.591 1.00 0.00 O ATOM 0 H GLY A 7 -8.067 19.181 9.668 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.413 19.043 11.566 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.117 17.474 11.904 1.00 0.00 H new ATOM 66 N SER A 8 -4.884 18.238 9.788 1.00 0.00 N ATOM 67 CA SER A 8 -3.914 17.736 8.821 1.00 0.00 C ATOM 68 C SER A 8 -2.488 18.028 9.281 1.00 0.00 C ATOM 69 O SER A 8 -2.248 18.968 10.036 1.00 0.00 O ATOM 70 CB SER A 8 -4.158 18.365 7.448 1.00 0.00 C ATOM 71 OG SER A 8 -5.416 17.977 6.925 1.00 0.00 O ATOM 0 H SER A 8 -4.644 19.141 10.196 1.00 0.00 H new ATOM 0 HA SER A 8 -4.039 16.656 8.745 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.114 19.451 7.529 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.367 18.064 6.761 1.00 0.00 H new ATOM 0 HG SER A 8 -5.548 18.394 6.048 1.00 0.00 H new ATOM 77 N GLY A 9 -1.546 17.212 8.818 1.00 0.00 N ATOM 78 CA GLY A 9 -0.156 17.398 9.192 1.00 0.00 C ATOM 79 C GLY A 9 0.802 16.888 8.134 1.00 0.00 C ATOM 80 O GLY A 9 0.656 17.201 6.953 1.00 0.00 O ATOM 0 H GLY A 9 -1.720 16.426 8.191 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.031 18.457 9.367 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.037 16.881 10.132 1.00 0.00 H new ATOM 84 N GLU A 10 1.786 16.100 8.558 1.00 0.00 N ATOM 85 CA GLU A 10 2.773 15.548 7.638 1.00 0.00 C ATOM 86 C GLU A 10 2.686 14.026 7.596 1.00 0.00 C ATOM 87 O GLU A 10 3.689 13.331 7.759 1.00 0.00 O ATOM 88 CB GLU A 10 4.183 15.979 8.048 1.00 0.00 C ATOM 89 CG GLU A 10 4.448 17.462 7.852 1.00 0.00 C ATOM 90 CD GLU A 10 4.259 17.903 6.414 1.00 0.00 C ATOM 91 OE1 GLU A 10 5.045 17.460 5.550 1.00 0.00 O ATOM 92 OE2 GLU A 10 3.326 18.690 6.151 1.00 0.00 O ATOM 0 H GLU A 10 1.920 15.830 9.532 1.00 0.00 H new ATOM 0 HA GLU A 10 2.559 15.934 6.641 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.341 15.726 9.096 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.910 15.409 7.470 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.779 18.035 8.495 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.466 17.690 8.167 1.00 0.00 H new ATOM 99 N ARG A 11 1.479 13.514 7.376 1.00 0.00 N ATOM 100 CA ARG A 11 1.260 12.073 7.314 1.00 0.00 C ATOM 101 C ARG A 11 0.725 11.663 5.945 1.00 0.00 C ATOM 102 O ARG A 11 -0.389 11.158 5.813 1.00 0.00 O ATOM 103 CB ARG A 11 0.282 11.638 8.407 1.00 0.00 C ATOM 104 CG ARG A 11 -1.034 12.398 8.385 1.00 0.00 C ATOM 105 CD ARG A 11 -1.683 12.428 9.760 1.00 0.00 C ATOM 106 NE ARG A 11 -2.879 13.266 9.783 1.00 0.00 N ATOM 107 CZ ARG A 11 -3.485 13.651 10.900 1.00 0.00 C ATOM 108 NH1 ARG A 11 -3.009 13.276 12.080 1.00 0.00 N ATOM 109 NH2 ARG A 11 -4.569 14.414 10.839 1.00 0.00 N ATOM 0 H ARG A 11 0.638 14.075 7.238 1.00 0.00 H new ATOM 0 HA ARG A 11 2.218 11.577 7.474 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.078 10.573 8.297 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.754 11.774 9.380 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.861 13.418 8.041 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.713 11.932 7.671 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.946 11.413 10.059 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.966 12.800 10.491 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.270 13.572 8.892 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.175 12.690 12.131 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.477 13.573 12.936 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.937 14.705 9.934 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.034 14.709 11.698 1.00 0.00 H new ATOM 123 N PRO A 12 1.538 11.885 4.902 1.00 0.00 N ATOM 124 CA PRO A 12 1.168 11.546 3.524 1.00 0.00 C ATOM 125 C PRO A 12 1.120 10.040 3.291 1.00 0.00 C ATOM 126 O PRO A 12 0.727 9.580 2.218 1.00 0.00 O ATOM 127 CB PRO A 12 2.284 12.181 2.691 1.00 0.00 C ATOM 128 CG PRO A 12 3.451 12.254 3.614 1.00 0.00 C ATOM 129 CD PRO A 12 2.880 12.484 4.986 1.00 0.00 C ATOM 0 HA PRO A 12 0.171 11.905 3.269 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.512 11.580 1.811 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.998 13.171 2.335 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.032 11.332 3.583 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.123 13.064 3.330 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.485 12.008 5.758 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.832 13.546 5.228 1.00 0.00 H new ATOM 137 N TYR A 13 1.520 9.277 4.302 1.00 0.00 N ATOM 138 CA TYR A 13 1.524 7.822 4.206 1.00 0.00 C ATOM 139 C TYR A 13 0.211 7.238 4.717 1.00 0.00 C ATOM 140 O TYR A 13 0.203 6.308 5.523 1.00 0.00 O ATOM 141 CB TYR A 13 2.696 7.241 4.998 1.00 0.00 C ATOM 142 CG TYR A 13 4.048 7.726 4.525 1.00 0.00 C ATOM 143 CD1 TYR A 13 4.412 9.061 4.650 1.00 0.00 C ATOM 144 CD2 TYR A 13 4.961 6.850 3.952 1.00 0.00 C ATOM 145 CE1 TYR A 13 5.645 9.509 4.218 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.197 7.289 3.519 1.00 0.00 C ATOM 147 CZ TYR A 13 6.534 8.619 3.653 1.00 0.00 C ATOM 148 OH TYR A 13 7.764 9.061 3.223 1.00 0.00 O ATOM 0 H TYR A 13 1.846 9.642 5.197 1.00 0.00 H new ATOM 0 HA TYR A 13 1.635 7.553 3.155 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.575 7.498 6.050 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.666 6.154 4.930 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.719 9.761 5.093 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.700 5.808 3.843 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.911 10.550 4.322 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.896 6.594 3.078 1.00 0.00 H new ATOM 0 HH TYR A 13 8.270 8.309 2.851 1.00 0.00 H new ATOM 158 N GLY A 14 -0.900 7.793 4.242 1.00 0.00 N ATOM 159 CA GLY A 14 -2.205 7.316 4.661 1.00 0.00 C ATOM 160 C GLY A 14 -2.685 6.138 3.835 1.00 0.00 C ATOM 161 O GLY A 14 -3.274 6.317 2.769 1.00 0.00 O ATOM 0 H GLY A 14 -0.920 8.564 3.575 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.163 7.026 5.711 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.927 8.129 4.584 1.00 0.00 H new ATOM 165 N CYS A 15 -2.431 4.930 4.327 1.00 0.00 N ATOM 166 CA CYS A 15 -2.838 3.718 3.627 1.00 0.00 C ATOM 167 C CYS A 15 -4.313 3.781 3.243 1.00 0.00 C ATOM 168 O CYS A 15 -5.190 3.799 4.106 1.00 0.00 O ATOM 169 CB CYS A 15 -2.579 2.489 4.500 1.00 0.00 C ATOM 170 SG CYS A 15 -3.436 0.983 3.937 1.00 0.00 S ATOM 0 H CYS A 15 -1.945 4.765 5.208 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.246 3.639 2.715 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.507 2.295 4.527 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.889 2.710 5.521 1.00 0.00 H new ATOM 175 N ASN A 16 -4.579 3.815 1.941 1.00 0.00 N ATOM 176 CA ASN A 16 -5.948 3.877 1.442 1.00 0.00 C ATOM 177 C ASN A 16 -6.663 2.545 1.648 1.00 0.00 C ATOM 178 O ASN A 16 -7.807 2.507 2.098 1.00 0.00 O ATOM 179 CB ASN A 16 -5.956 4.249 -0.042 1.00 0.00 C ATOM 180 CG ASN A 16 -5.960 5.750 -0.262 1.00 0.00 C ATOM 181 OD1 ASN A 16 -6.981 6.413 -0.078 1.00 0.00 O ATOM 182 ND2 ASN A 16 -4.814 6.292 -0.657 1.00 0.00 N ATOM 0 H ASN A 16 -3.865 3.801 1.213 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.479 4.645 2.005 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.081 3.816 -0.527 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.834 3.812 -0.519 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.755 7.297 -0.821 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.993 5.703 -0.797 1.00 0.00 H new ATOM 189 N GLU A 17 -5.978 1.455 1.315 1.00 0.00 N ATOM 190 CA GLU A 17 -6.548 0.121 1.463 1.00 0.00 C ATOM 191 C GLU A 17 -7.492 0.062 2.661 1.00 0.00 C ATOM 192 O GLU A 17 -8.625 -0.408 2.551 1.00 0.00 O ATOM 193 CB GLU A 17 -5.437 -0.918 1.624 1.00 0.00 C ATOM 194 CG GLU A 17 -4.960 -1.509 0.308 1.00 0.00 C ATOM 195 CD GLU A 17 -3.816 -0.725 -0.304 1.00 0.00 C ATOM 196 OE1 GLU A 17 -4.076 0.346 -0.891 1.00 0.00 O ATOM 197 OE2 GLU A 17 -2.659 -1.183 -0.195 1.00 0.00 O ATOM 0 H GLU A 17 -5.029 1.470 0.941 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.118 -0.104 0.562 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.591 -0.457 2.133 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.795 -1.723 2.266 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.643 -2.539 0.471 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.792 -1.539 -0.395 1.00 0.00 H new ATOM 204 N CYS A 18 -7.017 0.543 3.805 1.00 0.00 N ATOM 205 CA CYS A 18 -7.815 0.545 5.024 1.00 0.00 C ATOM 206 C CYS A 18 -8.109 1.971 5.479 1.00 0.00 C ATOM 207 O CYS A 18 -9.245 2.306 5.813 1.00 0.00 O ATOM 208 CB CYS A 18 -7.090 -0.217 6.135 1.00 0.00 C ATOM 209 SG CYS A 18 -5.587 0.612 6.747 1.00 0.00 S ATOM 0 H CYS A 18 -6.082 0.937 3.913 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.761 0.048 4.810 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.777 -0.363 6.969 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.821 -1.207 5.766 1.00 0.00 H new ATOM 214 N GLY A 19 -7.077 2.809 5.489 1.00 0.00 N ATOM 215 CA GLY A 19 -7.245 4.189 5.904 1.00 0.00 C ATOM 216 C GLY A 19 -6.568 4.483 7.228 1.00 0.00 C ATOM 217 O GLY A 19 -7.234 4.669 8.247 1.00 0.00 O ATOM 0 H GLY A 19 -6.127 2.556 5.217 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.838 4.848 5.137 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.308 4.414 5.985 1.00 0.00 H new ATOM 221 N LYS A 20 -5.240 4.524 7.216 1.00 0.00 N ATOM 222 CA LYS A 20 -4.471 4.796 8.424 1.00 0.00 C ATOM 223 C LYS A 20 -3.247 5.650 8.110 1.00 0.00 C ATOM 224 O LYS A 20 -2.411 5.274 7.289 1.00 0.00 O ATOM 225 CB LYS A 20 -4.036 3.485 9.084 1.00 0.00 C ATOM 226 CG LYS A 20 -5.028 2.961 10.108 1.00 0.00 C ATOM 227 CD LYS A 20 -4.659 1.564 10.577 1.00 0.00 C ATOM 228 CE LYS A 20 -5.876 0.811 11.094 1.00 0.00 C ATOM 229 NZ LYS A 20 -6.179 1.154 12.510 1.00 0.00 N ATOM 0 H LYS A 20 -4.673 4.372 6.382 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.110 5.348 9.114 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.891 2.730 8.312 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.071 3.635 9.569 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.061 3.636 10.963 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.028 2.948 9.674 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.209 1.009 9.754 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.908 1.630 11.365 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.739 1.045 10.471 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.702 -0.262 11.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.014 0.621 12.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.365 0.908 13.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.370 2.173 12.587 1.00 0.00 H new ATOM 243 N ASN A 21 -3.147 6.799 8.769 1.00 0.00 N ATOM 244 CA ASN A 21 -2.024 7.706 8.559 1.00 0.00 C ATOM 245 C ASN A 21 -0.902 7.421 9.553 1.00 0.00 C ATOM 246 O ASN A 21 -1.153 7.153 10.729 1.00 0.00 O ATOM 247 CB ASN A 21 -2.482 9.159 8.693 1.00 0.00 C ATOM 248 CG ASN A 21 -3.900 9.366 8.197 1.00 0.00 C ATOM 249 OD1 ASN A 21 -4.128 9.575 7.005 1.00 0.00 O ATOM 250 ND2 ASN A 21 -4.861 9.310 9.112 1.00 0.00 N ATOM 0 H ASN A 21 -3.830 7.125 9.453 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.643 7.544 7.551 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.417 9.463 9.738 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.806 9.804 8.131 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.834 9.443 8.838 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.626 9.134 10.089 1.00 0.00 H new ATOM 257 N PHE A 22 0.336 7.481 9.074 1.00 0.00 N ATOM 258 CA PHE A 22 1.497 7.229 9.920 1.00 0.00 C ATOM 259 C PHE A 22 2.496 8.378 9.828 1.00 0.00 C ATOM 260 O PHE A 22 2.676 9.137 10.779 1.00 0.00 O ATOM 261 CB PHE A 22 2.173 5.916 9.517 1.00 0.00 C ATOM 262 CG PHE A 22 1.237 4.742 9.497 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.010 4.001 10.646 1.00 0.00 C ATOM 264 CD2 PHE A 22 0.584 4.379 8.330 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.150 2.919 10.630 1.00 0.00 C ATOM 266 CE2 PHE A 22 -0.277 3.298 8.308 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.495 2.568 9.460 1.00 0.00 C ATOM 0 H PHE A 22 0.561 7.702 8.104 1.00 0.00 H new ATOM 0 HA PHE A 22 1.154 7.151 10.952 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.617 6.034 8.528 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.988 5.709 10.210 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.511 4.272 11.564 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.750 4.948 7.427 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.018 2.348 11.532 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.779 3.025 7.391 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.169 1.724 9.446 1.00 0.00 H new ATOM 277 N GLY A 23 3.146 8.499 8.674 1.00 0.00 N ATOM 278 CA GLY A 23 4.120 9.557 8.478 1.00 0.00 C ATOM 279 C GLY A 23 5.467 9.028 8.026 1.00 0.00 C ATOM 280 O GLY A 23 6.048 9.532 7.065 1.00 0.00 O ATOM 0 H GLY A 23 3.015 7.883 7.872 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.742 10.262 7.737 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.244 10.110 9.409 1.00 0.00 H new ATOM 284 N ARG A 24 5.965 8.011 8.721 1.00 0.00 N ATOM 285 CA ARG A 24 7.253 7.416 8.387 1.00 0.00 C ATOM 286 C ARG A 24 7.092 6.327 7.331 1.00 0.00 C ATOM 287 O ARG A 24 6.117 5.574 7.343 1.00 0.00 O ATOM 288 CB ARG A 24 7.909 6.832 9.640 1.00 0.00 C ATOM 289 CG ARG A 24 8.604 7.872 10.504 1.00 0.00 C ATOM 290 CD ARG A 24 9.713 7.251 11.339 1.00 0.00 C ATOM 291 NE ARG A 24 9.220 6.755 12.622 1.00 0.00 N ATOM 292 CZ ARG A 24 9.977 6.649 13.708 1.00 0.00 C ATOM 293 NH1 ARG A 24 11.255 7.001 13.667 1.00 0.00 N ATOM 294 NH2 ARG A 24 9.456 6.189 14.839 1.00 0.00 N ATOM 0 H ARG A 24 5.496 7.582 9.519 1.00 0.00 H new ATOM 0 HA ARG A 24 7.892 8.200 7.981 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.149 6.326 10.236 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.635 6.076 9.341 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.020 8.655 9.870 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.875 8.347 11.161 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.169 6.431 10.784 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.494 7.991 11.512 1.00 0.00 H new ATOM 0 HE ARG A 24 8.241 6.475 12.687 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.659 7.354 12.800 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.834 6.918 14.503 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.474 5.917 14.874 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.038 6.108 15.673 1.00 0.00 H new ATOM 308 N HIS A 25 8.054 6.249 6.416 1.00 0.00 N ATOM 309 CA HIS A 25 8.019 5.253 5.352 1.00 0.00 C ATOM 310 C HIS A 25 7.835 3.851 5.926 1.00 0.00 C ATOM 311 O HIS A 25 6.833 3.187 5.659 1.00 0.00 O ATOM 312 CB HIS A 25 9.303 5.313 4.525 1.00 0.00 C ATOM 313 CG HIS A 25 9.511 4.114 3.652 1.00 0.00 C ATOM 314 ND1 HIS A 25 9.008 4.019 2.372 1.00 0.00 N ATOM 315 CD2 HIS A 25 10.173 2.956 3.882 1.00 0.00 C ATOM 316 CE1 HIS A 25 9.351 2.854 1.852 1.00 0.00 C ATOM 317 NE2 HIS A 25 10.058 2.190 2.748 1.00 0.00 N ATOM 0 H HIS A 25 8.867 6.864 6.391 1.00 0.00 H new ATOM 0 HA HIS A 25 7.170 5.477 4.707 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.282 6.207 3.901 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.154 5.414 5.198 1.00 0.00 H new ATOM 0 HD2 HIS A 25 10.694 2.685 4.788 1.00 0.00 H new ATOM 0 HE1 HIS A 25 9.096 2.504 0.862 1.00 0.00 H new ATOM 0 HE2 HIS A 25 10.454 1.259 2.619 1.00 0.00 H new ATOM 325 N SER A 26 8.808 3.408 6.716 1.00 0.00 N ATOM 326 CA SER A 26 8.755 2.083 7.324 1.00 0.00 C ATOM 327 C SER A 26 7.416 1.857 8.018 1.00 0.00 C ATOM 328 O SER A 26 6.749 0.847 7.791 1.00 0.00 O ATOM 329 CB SER A 26 9.898 1.914 8.327 1.00 0.00 C ATOM 330 OG SER A 26 9.873 2.939 9.306 1.00 0.00 O ATOM 0 H SER A 26 9.642 3.947 6.950 1.00 0.00 H new ATOM 0 HA SER A 26 8.863 1.342 6.532 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.819 0.941 8.812 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.853 1.932 7.802 1.00 0.00 H new ATOM 0 HG SER A 26 10.612 2.808 9.936 1.00 0.00 H new ATOM 336 N HIS A 27 7.028 2.805 8.865 1.00 0.00 N ATOM 337 CA HIS A 27 5.768 2.711 9.593 1.00 0.00 C ATOM 338 C HIS A 27 4.653 2.197 8.686 1.00 0.00 C ATOM 339 O HIS A 27 3.985 1.212 9.003 1.00 0.00 O ATOM 340 CB HIS A 27 5.384 4.074 10.170 1.00 0.00 C ATOM 341 CG HIS A 27 5.927 4.317 11.545 1.00 0.00 C ATOM 342 ND1 HIS A 27 5.194 4.914 12.548 1.00 0.00 N ATOM 343 CD2 HIS A 27 7.138 4.037 12.081 1.00 0.00 C ATOM 344 CE1 HIS A 27 5.931 4.994 13.642 1.00 0.00 C ATOM 345 NE2 HIS A 27 7.115 4.467 13.385 1.00 0.00 N ATOM 0 H HIS A 27 7.568 3.647 9.064 1.00 0.00 H new ATOM 0 HA HIS A 27 5.902 2.004 10.411 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.745 4.857 9.502 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.297 4.154 10.198 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.233 5.243 12.460 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.968 3.564 11.577 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.619 5.418 14.585 1.00 0.00 H new ATOM 353 N LEU A 28 4.458 2.871 7.558 1.00 0.00 N ATOM 354 CA LEU A 28 3.424 2.483 6.605 1.00 0.00 C ATOM 355 C LEU A 28 3.680 1.080 6.064 1.00 0.00 C ATOM 356 O LEU A 28 2.800 0.220 6.103 1.00 0.00 O ATOM 357 CB LEU A 28 3.366 3.485 5.450 1.00 0.00 C ATOM 358 CG LEU A 28 2.437 3.120 4.291 1.00 0.00 C ATOM 359 CD1 LEU A 28 0.982 3.293 4.698 1.00 0.00 C ATOM 360 CD2 LEU A 28 2.755 3.966 3.067 1.00 0.00 C ATOM 0 H LEU A 28 5.002 3.688 7.281 1.00 0.00 H new ATOM 0 HA LEU A 28 2.466 2.482 7.126 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.055 4.451 5.848 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.374 3.613 5.055 1.00 0.00 H new ATOM 0 HG LEU A 28 2.599 2.073 4.036 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.336 3.029 3.861 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.762 2.644 5.545 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.804 4.331 4.980 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.085 3.693 2.252 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.622 5.020 3.309 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.787 3.791 2.762 1.00 0.00 H new ATOM 372 N ILE A 29 4.890 0.857 5.563 1.00 0.00 N ATOM 373 CA ILE A 29 5.262 -0.443 5.018 1.00 0.00 C ATOM 374 C ILE A 29 4.895 -1.568 5.979 1.00 0.00 C ATOM 375 O ILE A 29 4.080 -2.432 5.657 1.00 0.00 O ATOM 376 CB ILE A 29 6.770 -0.514 4.713 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.148 0.522 3.652 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.152 -1.914 4.254 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.289 0.454 2.409 1.00 0.00 C ATOM 0 H ILE A 29 5.629 1.559 5.523 1.00 0.00 H new ATOM 0 HA ILE A 29 4.705 -0.567 4.089 1.00 0.00 H new ATOM 0 HB ILE A 29 7.321 -0.289 5.626 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.068 1.519 4.085 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.191 0.379 3.371 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.221 -1.949 4.042 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.914 -2.632 5.039 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.595 -2.166 3.352 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.613 1.216 1.701 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.387 -0.531 1.952 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.247 0.627 2.677 1.00 0.00 H new ATOM 391 N GLU A 30 5.501 -1.549 7.162 1.00 0.00 N ATOM 392 CA GLU A 30 5.237 -2.568 8.172 1.00 0.00 C ATOM 393 C GLU A 30 3.736 -2.779 8.351 1.00 0.00 C ATOM 394 O GLU A 30 3.263 -3.913 8.434 1.00 0.00 O ATOM 395 CB GLU A 30 5.871 -2.171 9.507 1.00 0.00 C ATOM 396 CG GLU A 30 7.390 -2.195 9.490 1.00 0.00 C ATOM 397 CD GLU A 30 7.998 -1.443 10.658 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.705 -0.238 10.805 1.00 0.00 O ATOM 399 OE2 GLU A 30 8.767 -2.060 11.424 1.00 0.00 O ATOM 0 H GLU A 30 6.178 -0.840 7.445 1.00 0.00 H new ATOM 0 HA GLU A 30 5.680 -3.504 7.832 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.535 -1.170 9.776 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.514 -2.846 10.284 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.734 -3.229 9.510 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.746 -1.759 8.557 1.00 0.00 H new ATOM 406 N HIS A 31 2.993 -1.679 8.411 1.00 0.00 N ATOM 407 CA HIS A 31 1.545 -1.742 8.581 1.00 0.00 C ATOM 408 C HIS A 31 0.897 -2.513 7.435 1.00 0.00 C ATOM 409 O HIS A 31 0.171 -3.483 7.658 1.00 0.00 O ATOM 410 CB HIS A 31 0.957 -0.333 8.660 1.00 0.00 C ATOM 411 CG HIS A 31 -0.440 -0.236 8.129 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.557 -0.476 8.902 1.00 0.00 N ATOM 413 CD2 HIS A 31 -0.899 0.078 6.895 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.642 -0.315 8.166 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.270 0.021 6.944 1.00 0.00 N ATOM 0 H HIS A 31 3.369 -0.733 8.345 1.00 0.00 H new ATOM 0 HA HIS A 31 1.336 -2.267 9.513 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.966 -0.002 9.699 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.597 0.351 8.102 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.547 -0.737 9.888 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.299 0.327 6.032 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.660 -0.437 8.506 1.00 0.00 H new ATOM 423 N LEU A 32 1.163 -2.076 6.209 1.00 0.00 N ATOM 424 CA LEU A 32 0.605 -2.725 5.028 1.00 0.00 C ATOM 425 C LEU A 32 0.707 -4.243 5.141 1.00 0.00 C ATOM 426 O LEU A 32 -0.186 -4.970 4.705 1.00 0.00 O ATOM 427 CB LEU A 32 1.330 -2.246 3.769 1.00 0.00 C ATOM 428 CG LEU A 32 0.786 -0.970 3.126 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.785 -0.408 2.127 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.551 -1.241 2.451 1.00 0.00 C ATOM 0 H LEU A 32 1.761 -1.275 6.007 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.449 -2.455 4.959 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.379 -2.085 4.017 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.296 -3.045 3.028 1.00 0.00 H new ATOM 0 HG LEU A 32 0.631 -0.229 3.910 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.381 0.500 1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.719 -0.176 2.638 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.972 -1.145 1.346 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.923 -0.322 1.999 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.422 -1.999 1.678 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.267 -1.597 3.192 1.00 0.00 H new ATOM 442 N LYS A 33 1.800 -4.715 5.731 1.00 0.00 N ATOM 443 CA LYS A 33 2.018 -6.146 5.905 1.00 0.00 C ATOM 444 C LYS A 33 0.890 -6.773 6.718 1.00 0.00 C ATOM 445 O LYS A 33 0.353 -7.818 6.349 1.00 0.00 O ATOM 446 CB LYS A 33 3.360 -6.397 6.597 1.00 0.00 C ATOM 447 CG LYS A 33 4.545 -5.798 5.860 1.00 0.00 C ATOM 448 CD LYS A 33 5.803 -6.627 6.061 1.00 0.00 C ATOM 449 CE LYS A 33 7.010 -5.977 5.400 1.00 0.00 C ATOM 450 NZ LYS A 33 8.287 -6.603 5.840 1.00 0.00 N ATOM 0 H LYS A 33 2.549 -4.127 6.097 1.00 0.00 H new ATOM 0 HA LYS A 33 2.032 -6.609 4.918 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.323 -5.983 7.605 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.511 -7.472 6.699 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.318 -5.732 4.796 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.718 -4.781 6.213 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.993 -6.750 7.127 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.653 -7.624 5.647 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.919 -6.060 4.317 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.026 -4.913 5.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.085 -6.132 5.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.386 -6.502 6.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.283 -7.612 5.590 1.00 0.00 H new ATOM 464 N ARG A 34 0.535 -6.129 7.825 1.00 0.00 N ATOM 465 CA ARG A 34 -0.529 -6.624 8.690 1.00 0.00 C ATOM 466 C ARG A 34 -1.731 -7.080 7.866 1.00 0.00 C ATOM 467 O ARG A 34 -2.339 -8.111 8.154 1.00 0.00 O ATOM 468 CB ARG A 34 -0.958 -5.539 9.679 1.00 0.00 C ATOM 469 CG ARG A 34 -2.124 -4.695 9.190 1.00 0.00 C ATOM 470 CD ARG A 34 -2.571 -3.698 10.247 1.00 0.00 C ATOM 471 NE ARG A 34 -3.778 -2.979 9.846 1.00 0.00 N ATOM 472 CZ ARG A 34 -5.006 -3.464 9.996 1.00 0.00 C ATOM 473 NH1 ARG A 34 -5.188 -4.661 10.536 1.00 0.00 N ATOM 474 NH2 ARG A 34 -6.054 -2.750 9.606 1.00 0.00 N ATOM 0 H ARG A 34 0.969 -5.263 8.144 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.144 -7.480 9.245 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.231 -6.008 10.624 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.108 -4.887 9.881 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.834 -4.162 8.285 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.958 -5.344 8.924 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.756 -4.222 11.185 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.769 -2.984 10.434 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.672 -2.055 9.428 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.384 -5.212 10.837 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -6.132 -5.031 10.650 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.917 -1.828 9.191 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -6.996 -3.123 9.721 1.00 0.00 H new ATOM 488 N HIS A 35 -2.067 -6.304 6.840 1.00 0.00 N ATOM 489 CA HIS A 35 -3.195 -6.628 5.975 1.00 0.00 C ATOM 490 C HIS A 35 -3.097 -8.064 5.468 1.00 0.00 C ATOM 491 O HIS A 35 -4.105 -8.758 5.338 1.00 0.00 O ATOM 492 CB HIS A 35 -3.253 -5.660 4.793 1.00 0.00 C ATOM 493 CG HIS A 35 -3.576 -4.252 5.187 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.409 -3.937 6.240 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.170 -3.071 4.665 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.504 -2.624 6.346 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.761 -2.074 5.402 1.00 0.00 N ATOM 0 H HIS A 35 -1.574 -5.447 6.588 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.109 -6.530 6.560 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.293 -5.673 4.276 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.002 -6.011 4.083 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.878 -4.613 6.843 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.505 -2.937 3.825 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.090 -2.090 7.080 1.00 0.00 H new ATOM 505 N PHE A 36 -1.875 -8.502 5.181 1.00 0.00 N ATOM 506 CA PHE A 36 -1.645 -9.854 4.686 1.00 0.00 C ATOM 507 C PHE A 36 -2.121 -10.892 5.698 1.00 0.00 C ATOM 508 O PHE A 36 -2.542 -11.988 5.327 1.00 0.00 O ATOM 509 CB PHE A 36 -0.160 -10.063 4.384 1.00 0.00 C ATOM 510 CG PHE A 36 0.139 -11.383 3.731 1.00 0.00 C ATOM 511 CD1 PHE A 36 0.145 -12.553 4.474 1.00 0.00 C ATOM 512 CD2 PHE A 36 0.415 -11.453 2.375 1.00 0.00 C ATOM 513 CE1 PHE A 36 0.420 -13.768 3.876 1.00 0.00 C ATOM 514 CE2 PHE A 36 0.690 -12.665 1.772 1.00 0.00 C ATOM 515 CZ PHE A 36 0.693 -13.824 2.523 1.00 0.00 C ATOM 0 H PHE A 36 -1.030 -7.940 5.283 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.217 -9.980 3.767 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.187 -9.259 3.735 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.405 -9.990 5.313 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.068 -12.515 5.532 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.415 -10.550 1.783 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.421 -14.673 4.466 1.00 0.00 H new ATOM 0 HE2 PHE A 36 0.903 -12.706 0.714 1.00 0.00 H new ATOM 0 HZ PHE A 36 0.908 -14.772 2.053 1.00 0.00 H new ATOM 525 N ARG A 37 -2.051 -10.538 6.977 1.00 0.00 N ATOM 526 CA ARG A 37 -2.473 -11.439 8.043 1.00 0.00 C ATOM 527 C ARG A 37 -3.768 -12.154 7.670 1.00 0.00 C ATOM 528 O ARG A 37 -4.475 -11.738 6.752 1.00 0.00 O ATOM 529 CB ARG A 37 -2.664 -10.665 9.348 1.00 0.00 C ATOM 530 CG ARG A 37 -4.041 -10.038 9.489 1.00 0.00 C ATOM 531 CD ARG A 37 -4.271 -9.508 10.896 1.00 0.00 C ATOM 532 NE ARG A 37 -4.407 -10.585 11.872 1.00 0.00 N ATOM 533 CZ ARG A 37 -4.461 -10.386 13.184 1.00 0.00 C ATOM 534 NH1 ARG A 37 -4.391 -9.156 13.674 1.00 0.00 N ATOM 535 NH2 ARG A 37 -4.585 -11.418 14.009 1.00 0.00 N ATOM 0 H ARG A 37 -1.706 -9.634 7.300 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.692 -12.187 8.182 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.493 -11.338 10.188 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.909 -9.881 9.409 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.147 -9.225 8.771 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.805 -10.777 9.248 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.439 -8.864 11.181 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.170 -8.892 10.909 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.464 -11.543 11.527 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.296 -8.360 13.043 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.433 -9.005 14.682 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -4.639 -12.366 13.636 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.626 -11.264 15.016 1.00 0.00 H new ATOM 549 N GLU A 38 -4.071 -13.232 8.387 1.00 0.00 N ATOM 550 CA GLU A 38 -5.280 -14.005 8.129 1.00 0.00 C ATOM 551 C GLU A 38 -5.267 -14.582 6.716 1.00 0.00 C ATOM 552 O GLU A 38 -6.258 -14.501 5.990 1.00 0.00 O ATOM 553 CB GLU A 38 -6.522 -13.132 8.323 1.00 0.00 C ATOM 554 CG GLU A 38 -6.735 -12.688 9.761 1.00 0.00 C ATOM 555 CD GLU A 38 -7.819 -11.636 9.892 1.00 0.00 C ATOM 556 OE1 GLU A 38 -7.896 -10.752 9.014 1.00 0.00 O ATOM 557 OE2 GLU A 38 -8.591 -11.698 10.872 1.00 0.00 O ATOM 0 H GLU A 38 -3.496 -13.589 9.150 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.310 -14.831 8.840 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.439 -12.250 7.688 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.400 -13.684 7.988 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.998 -13.553 10.369 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.800 -12.292 10.157 1.00 0.00 H new ATOM 564 N LYS A 39 -4.136 -15.164 6.332 1.00 0.00 N ATOM 565 CA LYS A 39 -3.990 -15.755 5.007 1.00 0.00 C ATOM 566 C LYS A 39 -4.730 -14.930 3.959 1.00 0.00 C ATOM 567 O LYS A 39 -5.433 -15.476 3.108 1.00 0.00 O ATOM 568 CB LYS A 39 -4.518 -17.192 5.007 1.00 0.00 C ATOM 569 CG LYS A 39 -3.570 -18.188 5.652 1.00 0.00 C ATOM 570 CD LYS A 39 -4.171 -19.583 5.693 1.00 0.00 C ATOM 571 CE LYS A 39 -3.113 -20.638 5.979 1.00 0.00 C ATOM 572 NZ LYS A 39 -2.713 -20.646 7.414 1.00 0.00 N ATOM 0 H LYS A 39 -3.306 -15.239 6.920 1.00 0.00 H new ATOM 0 HA LYS A 39 -2.930 -15.764 4.754 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.473 -17.219 5.532 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.711 -17.499 3.979 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.632 -18.211 5.097 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.333 -17.863 6.665 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.944 -19.625 6.460 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.655 -19.800 4.741 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.496 -21.621 5.703 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.237 -20.451 5.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.991 -21.378 7.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.324 -19.716 7.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.544 -20.849 8.005 1.00 0.00 H new ATOM 586 N SER A 40 -4.567 -13.613 4.026 1.00 0.00 N ATOM 587 CA SER A 40 -5.221 -12.713 3.083 1.00 0.00 C ATOM 588 C SER A 40 -4.996 -13.174 1.647 1.00 0.00 C ATOM 589 O SER A 40 -4.127 -14.003 1.378 1.00 0.00 O ATOM 590 CB SER A 40 -4.698 -11.286 3.261 1.00 0.00 C ATOM 591 OG SER A 40 -5.670 -10.334 2.867 1.00 0.00 O ATOM 0 H SER A 40 -3.988 -13.145 4.723 1.00 0.00 H new ATOM 0 HA SER A 40 -6.292 -12.728 3.287 1.00 0.00 H new ATOM 0 HB2 SER A 40 -4.426 -11.122 4.304 1.00 0.00 H new ATOM 0 HB3 SER A 40 -3.792 -11.151 2.670 1.00 0.00 H new ATOM 0 HG SER A 40 -5.312 -9.430 2.992 1.00 0.00 H new ATOM 597 N SER A 41 -5.786 -12.629 0.727 1.00 0.00 N ATOM 598 CA SER A 41 -5.678 -12.986 -0.683 1.00 0.00 C ATOM 599 C SER A 41 -4.224 -13.248 -1.066 1.00 0.00 C ATOM 600 O SER A 41 -3.883 -14.325 -1.553 1.00 0.00 O ATOM 601 CB SER A 41 -6.255 -11.873 -1.559 1.00 0.00 C ATOM 602 OG SER A 41 -6.116 -12.182 -2.935 1.00 0.00 O ATOM 0 H SER A 41 -6.508 -11.938 0.933 1.00 0.00 H new ATOM 0 HA SER A 41 -6.250 -13.899 -0.846 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.309 -11.728 -1.321 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.746 -10.934 -1.341 1.00 0.00 H new ATOM 0 HG SER A 41 -6.494 -11.455 -3.473 1.00 0.00 H new ATOM 608 N GLY A 42 -3.371 -12.253 -0.843 1.00 0.00 N ATOM 609 CA GLY A 42 -1.964 -12.394 -1.170 1.00 0.00 C ATOM 610 C GLY A 42 -1.746 -12.888 -2.586 1.00 0.00 C ATOM 611 O GLY A 42 -1.210 -13.973 -2.812 1.00 0.00 O ATOM 0 H GLY A 42 -3.629 -11.352 -0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.466 -11.433 -1.043 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.499 -13.089 -0.470 1.00 0.00 H new ATOM 615 N PRO A 43 -2.168 -12.081 -3.571 1.00 0.00 N ATOM 616 CA PRO A 43 -2.027 -12.422 -4.989 1.00 0.00 C ATOM 617 C PRO A 43 -0.575 -12.388 -5.452 1.00 0.00 C ATOM 618 O PRO A 43 -0.281 -12.621 -6.625 1.00 0.00 O ATOM 619 CB PRO A 43 -2.840 -11.336 -5.698 1.00 0.00 C ATOM 620 CG PRO A 43 -2.830 -10.181 -4.757 1.00 0.00 C ATOM 621 CD PRO A 43 -2.816 -10.773 -3.375 1.00 0.00 C ATOM 0 HA PRO A 43 -2.369 -13.435 -5.200 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -2.394 -11.070 -6.656 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.857 -11.672 -5.902 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -1.955 -9.552 -4.921 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.708 -9.551 -4.903 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.259 -10.149 -2.676 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.824 -10.880 -2.973 1.00 0.00 H new ATOM 629 N SER A 44 0.331 -12.097 -4.524 1.00 0.00 N ATOM 630 CA SER A 44 1.753 -12.029 -4.838 1.00 0.00 C ATOM 631 C SER A 44 2.421 -13.385 -4.629 1.00 0.00 C ATOM 632 O SER A 44 3.489 -13.477 -4.025 1.00 0.00 O ATOM 633 CB SER A 44 2.439 -10.971 -3.971 1.00 0.00 C ATOM 634 OG SER A 44 2.014 -9.667 -4.327 1.00 0.00 O ATOM 0 H SER A 44 0.105 -11.904 -3.548 1.00 0.00 H new ATOM 0 HA SER A 44 1.855 -11.751 -5.887 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.215 -11.156 -2.920 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.520 -11.048 -4.085 1.00 0.00 H new ATOM 0 HG SER A 44 2.465 -9.009 -3.758 1.00 0.00 H new ATOM 640 N SER A 45 1.782 -14.436 -5.134 1.00 0.00 N ATOM 641 CA SER A 45 2.311 -15.788 -5.000 1.00 0.00 C ATOM 642 C SER A 45 2.433 -16.461 -6.364 1.00 0.00 C ATOM 643 O SER A 45 1.563 -16.314 -7.221 1.00 0.00 O ATOM 644 CB SER A 45 1.411 -16.622 -4.085 1.00 0.00 C ATOM 645 OG SER A 45 2.128 -17.701 -3.511 1.00 0.00 O ATOM 0 H SER A 45 0.898 -14.377 -5.639 1.00 0.00 H new ATOM 0 HA SER A 45 3.305 -15.721 -4.557 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.005 -15.990 -3.295 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.564 -17.006 -4.654 1.00 0.00 H new ATOM 0 HG SER A 45 1.532 -18.217 -2.930 1.00 0.00 H new ATOM 651 N GLY A 46 3.520 -17.201 -6.556 1.00 0.00 N ATOM 652 CA GLY A 46 3.738 -17.887 -7.817 1.00 0.00 C ATOM 653 C GLY A 46 4.968 -18.772 -7.792 1.00 0.00 C ATOM 654 O GLY A 46 5.562 -19.002 -8.844 1.00 0.00 O ATOM 0 H GLY A 46 4.254 -17.338 -5.861 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.863 -18.493 -8.053 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.840 -17.151 -8.614 1.00 0.00 H new TER 658 GLY A 46 HETATM 659 ZN ZN A 201 -3.788 -0.223 5.823 1.00 0.00 ZN