USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 307 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 29 HIS HE2 : A 29 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 200 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 18 LYS NZ :NH3+ 149:sc= -0.0918 (180deg=-0.96) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.332 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.0916 X(o=-0.092,f=0) USER MOD Single : A 34 SER OG : rot -56:sc= 0.345 USER MOD Single : A 37 LYS NZ :NH3+ 166:sc= -0.0198 (180deg=-0.216) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.057 -17.069 -19.216 1.00 0.00 N ATOM 2 CA GLY A 1 -15.638 -16.223 -20.318 1.00 0.00 C ATOM 3 C GLY A 1 -15.197 -14.848 -19.859 1.00 0.00 C ATOM 4 O GLY A 1 -14.042 -14.653 -19.481 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.349 -17.997 -19.583 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.266 -17.192 -18.552 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.857 -16.625 -18.722 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.818 -16.705 -20.850 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.461 -16.120 -21.026 1.00 0.00 H new ATOM 8 N SER A 2 -16.118 -13.890 -19.893 1.00 0.00 N ATOM 9 CA SER A 2 -15.817 -12.524 -19.482 1.00 0.00 C ATOM 10 C SER A 2 -16.635 -12.132 -18.255 1.00 0.00 C ATOM 11 O SER A 2 -17.862 -12.046 -18.316 1.00 0.00 O ATOM 12 CB SER A 2 -16.096 -11.550 -20.628 1.00 0.00 C ATOM 13 OG SER A 2 -15.351 -10.355 -20.475 1.00 0.00 O ATOM 0 H SER A 2 -17.079 -14.035 -20.201 1.00 0.00 H new ATOM 0 HA SER A 2 -14.760 -12.474 -19.222 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.844 -12.020 -21.578 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.160 -11.317 -20.660 1.00 0.00 H new ATOM 0 HG SER A 2 -15.546 -9.750 -21.221 1.00 0.00 H new ATOM 19 N SER A 3 -15.947 -11.896 -17.143 1.00 0.00 N ATOM 20 CA SER A 3 -16.610 -11.516 -15.901 1.00 0.00 C ATOM 21 C SER A 3 -15.827 -10.423 -15.179 1.00 0.00 C ATOM 22 O SER A 3 -14.667 -10.612 -14.815 1.00 0.00 O ATOM 23 CB SER A 3 -16.765 -12.735 -14.988 1.00 0.00 C ATOM 24 OG SER A 3 -17.422 -12.388 -13.782 1.00 0.00 O ATOM 0 H SER A 3 -14.931 -11.961 -17.076 1.00 0.00 H new ATOM 0 HA SER A 3 -17.598 -11.128 -16.149 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.331 -13.510 -15.504 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.783 -13.153 -14.764 1.00 0.00 H new ATOM 0 HG SER A 3 -17.510 -13.184 -13.217 1.00 0.00 H new ATOM 30 N GLY A 4 -16.472 -9.279 -14.976 1.00 0.00 N ATOM 31 CA GLY A 4 -15.822 -8.171 -14.299 1.00 0.00 C ATOM 32 C GLY A 4 -15.735 -8.378 -12.800 1.00 0.00 C ATOM 33 O GLY A 4 -16.621 -8.985 -12.198 1.00 0.00 O ATOM 0 H GLY A 4 -17.433 -9.099 -15.268 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.818 -8.041 -14.703 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.370 -7.252 -14.504 1.00 0.00 H new ATOM 37 N SER A 5 -14.664 -7.874 -12.195 1.00 0.00 N ATOM 38 CA SER A 5 -14.462 -8.012 -10.758 1.00 0.00 C ATOM 39 C SER A 5 -14.887 -6.742 -10.026 1.00 0.00 C ATOM 40 O SER A 5 -14.758 -5.637 -10.551 1.00 0.00 O ATOM 41 CB SER A 5 -12.995 -8.322 -10.455 1.00 0.00 C ATOM 42 OG SER A 5 -12.555 -9.459 -11.177 1.00 0.00 O ATOM 0 H SER A 5 -13.923 -7.366 -12.678 1.00 0.00 H new ATOM 0 HA SER A 5 -15.080 -8.838 -10.407 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.377 -7.462 -10.713 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.870 -8.495 -9.386 1.00 0.00 H new ATOM 0 HG SER A 5 -11.614 -9.636 -10.968 1.00 0.00 H new ATOM 48 N SER A 6 -15.394 -6.910 -8.808 1.00 0.00 N ATOM 49 CA SER A 6 -15.841 -5.779 -8.004 1.00 0.00 C ATOM 50 C SER A 6 -14.801 -5.418 -6.948 1.00 0.00 C ATOM 51 O SER A 6 -14.581 -4.244 -6.654 1.00 0.00 O ATOM 52 CB SER A 6 -17.177 -6.102 -7.331 1.00 0.00 C ATOM 53 OG SER A 6 -17.074 -7.260 -6.521 1.00 0.00 O ATOM 0 H SER A 6 -15.505 -7.818 -8.357 1.00 0.00 H new ATOM 0 HA SER A 6 -15.973 -4.923 -8.666 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.495 -5.256 -6.722 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.943 -6.253 -8.091 1.00 0.00 H new ATOM 0 HG SER A 6 -17.940 -7.444 -6.101 1.00 0.00 H new ATOM 59 N GLY A 7 -14.164 -6.438 -6.380 1.00 0.00 N ATOM 60 CA GLY A 7 -13.155 -6.209 -5.363 1.00 0.00 C ATOM 61 C GLY A 7 -13.464 -6.931 -4.067 1.00 0.00 C ATOM 62 O GLY A 7 -13.433 -6.332 -2.991 1.00 0.00 O ATOM 0 H GLY A 7 -14.329 -7.419 -6.606 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.186 -6.539 -5.737 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.075 -5.139 -5.169 1.00 0.00 H new ATOM 66 N LYS A 8 -13.765 -8.221 -4.167 1.00 0.00 N ATOM 67 CA LYS A 8 -14.081 -9.027 -2.994 1.00 0.00 C ATOM 68 C LYS A 8 -12.855 -9.196 -2.103 1.00 0.00 C ATOM 69 O LYS A 8 -12.935 -9.046 -0.884 1.00 0.00 O ATOM 70 CB LYS A 8 -14.609 -10.399 -3.420 1.00 0.00 C ATOM 71 CG LYS A 8 -15.791 -10.328 -4.370 1.00 0.00 C ATOM 72 CD LYS A 8 -17.111 -10.322 -3.618 1.00 0.00 C ATOM 73 CE LYS A 8 -17.577 -8.905 -3.319 1.00 0.00 C ATOM 74 NZ LYS A 8 -18.505 -8.859 -2.156 1.00 0.00 N ATOM 0 H LYS A 8 -13.797 -8.731 -5.050 1.00 0.00 H new ATOM 0 HA LYS A 8 -14.852 -8.508 -2.425 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.803 -10.957 -3.897 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -14.901 -10.958 -2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -15.715 -9.428 -4.980 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -15.763 -11.178 -5.051 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -17.869 -10.838 -4.207 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -17.002 -10.875 -2.685 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -16.712 -8.273 -3.118 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -18.075 -8.494 -4.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -18.799 -7.876 -1.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -19.343 -9.441 -2.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -18.022 -9.227 -1.312 1.00 0.00 H new ATOM 88 N LYS A 9 -11.720 -9.508 -2.719 1.00 0.00 N ATOM 89 CA LYS A 9 -10.475 -9.695 -1.983 1.00 0.00 C ATOM 90 C LYS A 9 -10.044 -8.398 -1.306 1.00 0.00 C ATOM 91 O LYS A 9 -10.151 -7.309 -1.871 1.00 0.00 O ATOM 92 CB LYS A 9 -9.371 -10.184 -2.923 1.00 0.00 C ATOM 93 CG LYS A 9 -7.972 -9.816 -2.460 1.00 0.00 C ATOM 94 CD LYS A 9 -6.933 -10.128 -3.525 1.00 0.00 C ATOM 95 CE LYS A 9 -5.561 -9.600 -3.135 1.00 0.00 C ATOM 96 NZ LYS A 9 -4.491 -10.124 -4.029 1.00 0.00 N ATOM 0 H LYS A 9 -11.636 -9.637 -3.727 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.647 -10.447 -1.213 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.440 -11.268 -3.018 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.538 -9.765 -3.915 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.936 -8.754 -2.215 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.734 -10.362 -1.547 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.879 -11.206 -3.678 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.238 -9.686 -4.473 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.566 -8.511 -3.174 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.343 -9.881 -2.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.571 -9.741 -3.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.469 -11.162 -3.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.685 -9.835 -5.009 1.00 0.00 H new ATOM 110 N PRO A 10 -9.542 -8.514 -0.067 1.00 0.00 N ATOM 111 CA PRO A 10 -9.083 -7.361 0.712 1.00 0.00 C ATOM 112 C PRO A 10 -7.805 -6.751 0.146 1.00 0.00 C ATOM 113 O PRO A 10 -7.087 -7.391 -0.624 1.00 0.00 O ATOM 114 CB PRO A 10 -8.824 -7.951 2.101 1.00 0.00 C ATOM 115 CG PRO A 10 -8.545 -9.393 1.853 1.00 0.00 C ATOM 116 CD PRO A 10 -9.385 -9.781 0.668 1.00 0.00 C ATOM 0 HA PRO A 10 -9.812 -6.550 0.707 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.980 -7.462 2.588 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.687 -7.821 2.754 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.486 -9.556 1.651 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.799 -9.995 2.725 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.895 -10.541 0.059 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.348 -10.190 0.974 1.00 0.00 H new ATOM 124 N LEU A 11 -7.525 -5.511 0.532 1.00 0.00 N ATOM 125 CA LEU A 11 -6.332 -4.815 0.064 1.00 0.00 C ATOM 126 C LEU A 11 -5.193 -4.948 1.070 1.00 0.00 C ATOM 127 O LEU A 11 -5.175 -4.269 2.097 1.00 0.00 O ATOM 128 CB LEU A 11 -6.643 -3.337 -0.179 1.00 0.00 C ATOM 129 CG LEU A 11 -7.931 -3.039 -0.947 1.00 0.00 C ATOM 130 CD1 LEU A 11 -8.115 -1.540 -1.121 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.920 -3.737 -2.299 1.00 0.00 C ATOM 0 H LEU A 11 -8.108 -4.967 1.168 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.018 -5.274 -0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.695 -2.834 0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.808 -2.896 -0.724 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.772 -3.423 -0.369 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.037 -1.348 -1.670 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.170 -1.064 -0.142 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.270 -1.132 -1.676 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.844 -3.513 -2.831 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.070 -3.384 -2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.837 -4.814 -2.152 1.00 0.00 H new ATOM 143 N VAL A 12 -4.242 -5.826 0.766 1.00 0.00 N ATOM 144 CA VAL A 12 -3.097 -6.045 1.642 1.00 0.00 C ATOM 145 C VAL A 12 -1.791 -5.694 0.938 1.00 0.00 C ATOM 146 O VAL A 12 -1.664 -5.858 -0.276 1.00 0.00 O ATOM 147 CB VAL A 12 -3.031 -7.507 2.123 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.467 -8.454 1.016 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.628 -7.846 2.604 1.00 0.00 C ATOM 0 H VAL A 12 -4.242 -6.397 -0.079 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.228 -5.391 2.504 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.717 -7.627 2.961 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.414 -9.482 1.375 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.492 -8.224 0.723 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.809 -8.335 0.155 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.599 -8.882 2.940 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.920 -7.710 1.786 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.358 -7.189 3.431 1.00 0.00 H new ATOM 159 N CYS A 13 -0.822 -5.210 1.708 1.00 0.00 N ATOM 160 CA CYS A 13 0.476 -4.835 1.160 1.00 0.00 C ATOM 161 C CYS A 13 1.269 -6.071 0.746 1.00 0.00 C ATOM 162 O CYS A 13 1.739 -6.832 1.591 1.00 0.00 O ATOM 163 CB CYS A 13 1.271 -4.025 2.185 1.00 0.00 C ATOM 164 SG CYS A 13 2.752 -3.213 1.503 1.00 0.00 S ATOM 0 H CYS A 13 -0.911 -5.068 2.714 1.00 0.00 H new ATOM 0 HA CYS A 13 0.306 -4.221 0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.619 -3.265 2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.573 -4.685 2.998 1.00 0.00 H new ATOM 169 N ASN A 14 1.414 -6.264 -0.561 1.00 0.00 N ATOM 170 CA ASN A 14 2.150 -7.408 -1.088 1.00 0.00 C ATOM 171 C ASN A 14 3.640 -7.285 -0.780 1.00 0.00 C ATOM 172 O ASN A 14 4.426 -8.172 -1.109 1.00 0.00 O ATOM 173 CB ASN A 14 1.938 -7.526 -2.598 1.00 0.00 C ATOM 174 CG ASN A 14 0.747 -8.396 -2.949 1.00 0.00 C ATOM 175 OD1 ASN A 14 -0.295 -8.333 -2.296 1.00 0.00 O ATOM 176 ND2 ASN A 14 0.896 -9.214 -3.985 1.00 0.00 N ATOM 0 H ASN A 14 1.032 -5.643 -1.275 1.00 0.00 H new ATOM 0 HA ASN A 14 1.770 -8.307 -0.604 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.795 -6.532 -3.021 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.835 -7.941 -3.057 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.129 -9.823 -4.268 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.778 -9.233 -4.497 1.00 0.00 H new ATOM 183 N GLU A 15 4.018 -6.179 -0.147 1.00 0.00 N ATOM 184 CA GLU A 15 5.413 -5.940 0.205 1.00 0.00 C ATOM 185 C GLU A 15 5.706 -6.422 1.623 1.00 0.00 C ATOM 186 O GLU A 15 6.752 -7.018 1.884 1.00 0.00 O ATOM 187 CB GLU A 15 5.745 -4.452 0.081 1.00 0.00 C ATOM 188 CG GLU A 15 5.498 -3.886 -1.307 1.00 0.00 C ATOM 189 CD GLU A 15 6.716 -3.991 -2.205 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.453 -4.992 -2.089 1.00 0.00 O ATOM 191 OE2 GLU A 15 6.931 -3.072 -3.023 1.00 0.00 O ATOM 0 H GLU A 15 3.379 -5.435 0.132 1.00 0.00 H new ATOM 0 HA GLU A 15 6.038 -6.503 -0.488 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.149 -3.894 0.803 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.791 -4.299 0.346 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.664 -4.416 -1.768 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.203 -2.840 -1.222 1.00 0.00 H new ATOM 198 N CYS A 16 4.777 -6.159 2.535 1.00 0.00 N ATOM 199 CA CYS A 16 4.935 -6.564 3.927 1.00 0.00 C ATOM 200 C CYS A 16 3.838 -7.543 4.336 1.00 0.00 C ATOM 201 O CYS A 16 4.080 -8.482 5.093 1.00 0.00 O ATOM 202 CB CYS A 16 4.907 -5.338 4.843 1.00 0.00 C ATOM 203 SG CYS A 16 3.286 -4.511 4.929 1.00 0.00 S ATOM 0 H CYS A 16 3.906 -5.667 2.335 1.00 0.00 H new ATOM 0 HA CYS A 16 5.899 -7.063 4.027 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.202 -5.641 5.848 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.651 -4.621 4.495 1.00 0.00 H new ATOM 208 N GLY A 17 2.630 -7.316 3.829 1.00 0.00 N ATOM 209 CA GLY A 17 1.514 -8.186 4.152 1.00 0.00 C ATOM 210 C GLY A 17 0.556 -7.555 5.142 1.00 0.00 C ATOM 211 O GLY A 17 0.061 -8.223 6.051 1.00 0.00 O ATOM 0 H GLY A 17 2.404 -6.545 3.200 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.975 -8.435 3.238 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.893 -9.121 4.564 1.00 0.00 H new ATOM 215 N LYS A 18 0.292 -6.265 4.969 1.00 0.00 N ATOM 216 CA LYS A 18 -0.613 -5.542 5.854 1.00 0.00 C ATOM 217 C LYS A 18 -1.949 -5.275 5.167 1.00 0.00 C ATOM 218 O LYS A 18 -2.004 -4.613 4.130 1.00 0.00 O ATOM 219 CB LYS A 18 0.018 -4.220 6.295 1.00 0.00 C ATOM 220 CG LYS A 18 -0.560 -3.670 7.587 1.00 0.00 C ATOM 221 CD LYS A 18 0.272 -2.519 8.125 1.00 0.00 C ATOM 222 CE LYS A 18 1.344 -3.008 9.087 1.00 0.00 C ATOM 223 NZ LYS A 18 2.577 -3.438 8.372 1.00 0.00 N ATOM 0 H LYS A 18 0.693 -5.697 4.222 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.793 -6.162 6.732 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.091 -4.363 6.419 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.116 -3.482 5.504 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.582 -3.332 7.414 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.609 -4.464 8.332 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.740 -1.989 7.296 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.377 -1.806 8.634 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.591 -2.213 9.790 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.954 -3.841 9.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.407 -3.263 8.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.516 -4.453 8.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.671 -2.899 7.488 1.00 0.00 H new ATOM 237 N THR A 19 -3.024 -5.794 5.751 1.00 0.00 N ATOM 238 CA THR A 19 -4.359 -5.612 5.196 1.00 0.00 C ATOM 239 C THR A 19 -4.948 -4.268 5.609 1.00 0.00 C ATOM 240 O THR A 19 -4.690 -3.778 6.709 1.00 0.00 O ATOM 241 CB THR A 19 -5.312 -6.737 5.642 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.393 -6.771 7.071 1.00 0.00 O ATOM 243 CG2 THR A 19 -4.838 -8.086 5.123 1.00 0.00 C ATOM 0 H THR A 19 -2.996 -6.344 6.609 1.00 0.00 H new ATOM 0 HA THR A 19 -4.257 -5.642 4.111 1.00 0.00 H new ATOM 0 HB THR A 19 -6.299 -6.533 5.227 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.002 -7.487 7.347 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.527 -8.864 5.451 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.805 -8.066 4.034 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.842 -8.296 5.512 1.00 0.00 H new ATOM 251 N PHE A 20 -5.741 -3.677 4.722 1.00 0.00 N ATOM 252 CA PHE A 20 -6.367 -2.388 4.996 1.00 0.00 C ATOM 253 C PHE A 20 -7.851 -2.418 4.640 1.00 0.00 C ATOM 254 O PHE A 20 -8.331 -3.362 4.013 1.00 0.00 O ATOM 255 CB PHE A 20 -5.665 -1.279 4.210 1.00 0.00 C ATOM 256 CG PHE A 20 -4.248 -1.040 4.647 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.220 -1.840 4.177 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.945 -0.014 5.528 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.915 -1.622 4.577 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.642 0.209 5.931 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.626 -0.597 5.456 1.00 0.00 C ATOM 0 H PHE A 20 -5.966 -4.069 3.808 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.271 -2.185 6.063 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.672 -1.535 3.151 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.231 -0.354 4.318 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.440 -2.644 3.490 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.736 0.618 5.904 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.122 -2.253 4.202 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.418 1.013 6.617 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.607 -0.426 5.771 1.00 0.00 H new ATOM 271 N ARG A 21 -8.572 -1.378 5.046 1.00 0.00 N ATOM 272 CA ARG A 21 -10.000 -1.285 4.772 1.00 0.00 C ATOM 273 C ARG A 21 -10.258 -0.505 3.486 1.00 0.00 C ATOM 274 O ARG A 21 -11.011 -0.950 2.620 1.00 0.00 O ATOM 275 CB ARG A 21 -10.723 -0.613 5.942 1.00 0.00 C ATOM 276 CG ARG A 21 -10.874 -1.510 7.160 1.00 0.00 C ATOM 277 CD ARG A 21 -12.106 -1.142 7.972 1.00 0.00 C ATOM 278 NE ARG A 21 -12.366 -2.105 9.039 1.00 0.00 N ATOM 279 CZ ARG A 21 -11.789 -2.051 10.234 1.00 0.00 C ATOM 280 NH1 ARG A 21 -10.924 -1.086 10.513 1.00 0.00 N ATOM 281 NH2 ARG A 21 -12.076 -2.965 11.153 1.00 0.00 N ATOM 0 H ARG A 21 -8.190 -0.588 5.566 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.387 -2.296 4.647 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.176 0.285 6.228 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.711 -0.293 5.612 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.944 -2.550 6.841 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.986 -1.428 7.786 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.973 -0.150 8.404 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.972 -1.089 7.313 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.027 -2.860 8.856 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.700 -0.383 9.809 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.482 -1.047 11.432 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.740 -3.710 10.942 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.632 -2.923 12.070 1.00 0.00 H new ATOM 295 N GLN A 22 -9.628 0.659 3.370 1.00 0.00 N ATOM 296 CA GLN A 22 -9.791 1.501 2.190 1.00 0.00 C ATOM 297 C GLN A 22 -8.612 1.335 1.237 1.00 0.00 C ATOM 298 O GLN A 22 -7.574 0.788 1.607 1.00 0.00 O ATOM 299 CB GLN A 22 -9.929 2.968 2.599 1.00 0.00 C ATOM 300 CG GLN A 22 -11.051 3.220 3.594 1.00 0.00 C ATOM 301 CD GLN A 22 -10.962 4.588 4.241 1.00 0.00 C ATOM 302 OE1 GLN A 22 -11.160 5.611 3.585 1.00 0.00 O ATOM 303 NE2 GLN A 22 -10.663 4.613 5.534 1.00 0.00 N ATOM 0 H GLN A 22 -9.000 1.041 4.078 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.699 1.189 1.674 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.988 3.306 3.033 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.103 3.570 1.707 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -12.010 3.125 3.085 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.023 2.454 4.369 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.507 3.740 6.038 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -10.589 5.505 6.023 1.00 0.00 H new ATOM 312 N SER A 23 -8.780 1.811 0.007 1.00 0.00 N ATOM 313 CA SER A 23 -7.731 1.712 -1.001 1.00 0.00 C ATOM 314 C SER A 23 -6.609 2.706 -0.716 1.00 0.00 C ATOM 315 O SER A 23 -5.436 2.335 -0.661 1.00 0.00 O ATOM 316 CB SER A 23 -8.309 1.964 -2.395 1.00 0.00 C ATOM 317 OG SER A 23 -7.305 1.863 -3.389 1.00 0.00 O ATOM 0 H SER A 23 -9.633 2.269 -0.315 1.00 0.00 H new ATOM 0 HA SER A 23 -7.318 0.704 -0.963 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.101 1.244 -2.599 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.762 2.955 -2.431 1.00 0.00 H new ATOM 0 HG SER A 23 -7.700 2.027 -4.271 1.00 0.00 H new ATOM 323 N SER A 24 -6.977 3.970 -0.537 1.00 0.00 N ATOM 324 CA SER A 24 -6.002 5.019 -0.262 1.00 0.00 C ATOM 325 C SER A 24 -5.123 4.645 0.928 1.00 0.00 C ATOM 326 O SER A 24 -3.940 4.983 0.970 1.00 0.00 O ATOM 327 CB SER A 24 -6.712 6.346 0.012 1.00 0.00 C ATOM 328 OG SER A 24 -7.498 6.742 -1.099 1.00 0.00 O ATOM 0 H SER A 24 -7.944 4.293 -0.577 1.00 0.00 H new ATOM 0 HA SER A 24 -5.367 5.130 -1.141 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.346 6.248 0.893 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.975 7.118 0.234 1.00 0.00 H new ATOM 0 HG SER A 24 -7.943 7.592 -0.899 1.00 0.00 H new ATOM 334 N CYS A 25 -5.711 3.945 1.892 1.00 0.00 N ATOM 335 CA CYS A 25 -4.982 3.525 3.084 1.00 0.00 C ATOM 336 C CYS A 25 -3.786 2.655 2.712 1.00 0.00 C ATOM 337 O CYS A 25 -2.637 3.019 2.965 1.00 0.00 O ATOM 338 CB CYS A 25 -5.909 2.761 4.031 1.00 0.00 C ATOM 339 SG CYS A 25 -7.041 3.815 4.967 1.00 0.00 S ATOM 0 H CYS A 25 -6.689 3.657 1.872 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.615 4.419 3.589 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.492 2.045 3.452 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.302 2.187 4.731 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.784 3.077 5.737 1.00 0.00 H new ATOM 345 N LEU A 26 -4.064 1.503 2.112 1.00 0.00 N ATOM 346 CA LEU A 26 -3.010 0.579 1.705 1.00 0.00 C ATOM 347 C LEU A 26 -1.969 1.285 0.844 1.00 0.00 C ATOM 348 O LEU A 26 -0.771 1.222 1.123 1.00 0.00 O ATOM 349 CB LEU A 26 -3.608 -0.602 0.938 1.00 0.00 C ATOM 350 CG LEU A 26 -2.616 -1.474 0.169 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.577 -2.060 1.112 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.346 -2.581 -0.578 1.00 0.00 C ATOM 0 H LEU A 26 -5.009 1.186 1.896 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.519 0.208 2.605 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.145 -1.234 1.645 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.344 -0.216 0.233 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.102 -0.848 -0.561 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.880 -2.678 0.546 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.032 -1.252 1.601 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.073 -2.671 1.866 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.624 -3.192 -1.120 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.887 -3.205 0.134 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.050 -2.141 -1.284 1.00 0.00 H new ATOM 364 N SER A 27 -2.433 1.958 -0.204 1.00 0.00 N ATOM 365 CA SER A 27 -1.542 2.676 -1.108 1.00 0.00 C ATOM 366 C SER A 27 -0.671 3.666 -0.340 1.00 0.00 C ATOM 367 O SER A 27 0.557 3.584 -0.368 1.00 0.00 O ATOM 368 CB SER A 27 -2.350 3.412 -2.177 1.00 0.00 C ATOM 369 OG SER A 27 -2.913 2.503 -3.108 1.00 0.00 O ATOM 0 H SER A 27 -3.421 2.021 -0.448 1.00 0.00 H new ATOM 0 HA SER A 27 -0.892 1.947 -1.592 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.143 3.990 -1.703 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.707 4.121 -2.699 1.00 0.00 H new ATOM 0 HG SER A 27 -3.426 2.999 -3.780 1.00 0.00 H new ATOM 375 N LYS A 28 -1.317 4.603 0.346 1.00 0.00 N ATOM 376 CA LYS A 28 -0.605 5.610 1.124 1.00 0.00 C ATOM 377 C LYS A 28 0.372 4.957 2.096 1.00 0.00 C ATOM 378 O LYS A 28 1.257 5.617 2.641 1.00 0.00 O ATOM 379 CB LYS A 28 -1.597 6.486 1.892 1.00 0.00 C ATOM 380 CG LYS A 28 -2.208 7.594 1.052 1.00 0.00 C ATOM 381 CD LYS A 28 -3.549 8.041 1.609 1.00 0.00 C ATOM 382 CE LYS A 28 -3.376 9.035 2.747 1.00 0.00 C ATOM 383 NZ LYS A 28 -3.198 10.426 2.246 1.00 0.00 N ATOM 0 H LYS A 28 -2.333 4.686 0.379 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.039 6.234 0.432 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.396 5.857 2.285 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.090 6.929 2.749 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.526 8.444 1.017 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.336 7.246 0.027 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.141 8.495 0.815 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.104 7.173 1.964 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.247 8.993 3.401 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.512 8.752 3.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.083 11.073 3.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.353 10.472 1.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.034 10.706 1.694 1.00 0.00 H new ATOM 397 N HIS A 29 0.206 3.655 2.309 1.00 0.00 N ATOM 398 CA HIS A 29 1.075 2.912 3.214 1.00 0.00 C ATOM 399 C HIS A 29 2.204 2.231 2.447 1.00 0.00 C ATOM 400 O HIS A 29 3.329 2.135 2.936 1.00 0.00 O ATOM 401 CB HIS A 29 0.268 1.869 3.988 1.00 0.00 C ATOM 402 CG HIS A 29 1.062 0.657 4.366 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.531 0.433 5.643 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.468 -0.402 3.627 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.193 -0.711 5.673 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.169 -1.237 4.462 1.00 0.00 N ATOM 0 H HIS A 29 -0.522 3.093 1.867 1.00 0.00 H new ATOM 0 HA HIS A 29 1.513 3.619 3.919 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.131 2.328 4.892 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.585 1.560 3.384 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.389 1.053 6.440 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.276 -0.561 2.576 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.672 -1.142 6.540 1.00 0.00 H new ATOM 414 N GLN A 30 1.896 1.760 1.243 1.00 0.00 N ATOM 415 CA GLN A 30 2.885 1.087 0.409 1.00 0.00 C ATOM 416 C GLN A 30 4.077 1.998 0.137 1.00 0.00 C ATOM 417 O GLN A 30 5.215 1.537 0.050 1.00 0.00 O ATOM 418 CB GLN A 30 2.253 0.644 -0.912 1.00 0.00 C ATOM 419 CG GLN A 30 1.142 -0.379 -0.742 1.00 0.00 C ATOM 420 CD GLN A 30 0.910 -1.202 -1.994 1.00 0.00 C ATOM 421 OE1 GLN A 30 0.605 -0.662 -3.058 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.054 -2.516 -1.873 1.00 0.00 N ATOM 0 H GLN A 30 0.969 1.832 0.823 1.00 0.00 H new ATOM 0 HA GLN A 30 3.239 0.207 0.946 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.854 1.519 -1.426 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.028 0.223 -1.553 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.390 -1.045 0.085 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.219 0.134 -0.473 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.308 -2.920 -0.972 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.911 -3.121 -2.681 1.00 0.00 H new ATOM 431 N ARG A 31 3.808 3.292 0.002 1.00 0.00 N ATOM 432 CA ARG A 31 4.859 4.268 -0.262 1.00 0.00 C ATOM 433 C ARG A 31 6.007 4.112 0.731 1.00 0.00 C ATOM 434 O ARG A 31 7.128 4.551 0.471 1.00 0.00 O ATOM 435 CB ARG A 31 4.296 5.688 -0.189 1.00 0.00 C ATOM 436 CG ARG A 31 3.468 5.951 1.059 1.00 0.00 C ATOM 437 CD ARG A 31 3.553 7.408 1.487 1.00 0.00 C ATOM 438 NE ARG A 31 4.935 7.848 1.658 1.00 0.00 N ATOM 439 CZ ARG A 31 5.300 9.125 1.703 1.00 0.00 C ATOM 440 NH1 ARG A 31 4.389 10.082 1.590 1.00 0.00 N ATOM 441 NH2 ARG A 31 6.577 9.446 1.861 1.00 0.00 N ATOM 0 H ARG A 31 2.871 3.689 0.071 1.00 0.00 H new ATOM 0 HA ARG A 31 5.243 4.089 -1.266 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.121 6.399 -0.224 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.680 5.871 -1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.428 5.686 0.869 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.817 5.311 1.870 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.063 8.034 0.741 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.011 7.543 2.423 1.00 0.00 H new ATOM 0 HE ARG A 31 5.660 7.136 1.748 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.406 9.839 1.468 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.671 11.062 1.625 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.280 8.712 1.948 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.856 10.427 1.895 1.00 0.00 H new ATOM 455 N ILE A 32 5.719 3.487 1.867 1.00 0.00 N ATOM 456 CA ILE A 32 6.728 3.273 2.897 1.00 0.00 C ATOM 457 C ILE A 32 7.798 2.295 2.425 1.00 0.00 C ATOM 458 O ILE A 32 8.966 2.408 2.799 1.00 0.00 O ATOM 459 CB ILE A 32 6.100 2.740 4.198 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.806 1.243 4.073 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.828 3.509 4.527 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.096 0.664 5.276 1.00 0.00 C ATOM 0 H ILE A 32 4.796 3.120 2.098 1.00 0.00 H new ATOM 0 HA ILE A 32 7.187 4.242 3.094 1.00 0.00 H new ATOM 0 HB ILE A 32 6.810 2.885 5.012 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.197 1.074 3.185 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.744 0.708 3.923 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.396 3.120 5.449 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.064 4.566 4.654 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.112 3.392 3.714 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.920 -0.400 5.117 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.713 0.802 6.164 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.142 1.173 5.415 1.00 0.00 H new ATOM 474 N HIS A 33 7.393 1.336 1.599 1.00 0.00 N ATOM 475 CA HIS A 33 8.318 0.338 1.073 1.00 0.00 C ATOM 476 C HIS A 33 8.882 0.779 -0.274 1.00 0.00 C ATOM 477 O HIS A 33 10.096 0.774 -0.481 1.00 0.00 O ATOM 478 CB HIS A 33 7.617 -1.012 0.928 1.00 0.00 C ATOM 479 CG HIS A 33 6.861 -1.429 2.152 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.477 -1.877 3.302 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.531 -1.462 2.403 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.559 -2.169 4.206 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.370 -1.926 3.685 1.00 0.00 N ATOM 0 H HIS A 33 6.430 1.229 1.279 1.00 0.00 H new ATOM 0 HA HIS A 33 9.143 0.236 1.778 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.929 -0.966 0.084 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.360 -1.774 0.692 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.484 -1.969 3.434 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.743 -1.176 1.722 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.749 -2.543 5.201 1.00 0.00 H new ATOM 491 N SER A 34 7.994 1.158 -1.187 1.00 0.00 N ATOM 492 CA SER A 34 8.404 1.597 -2.516 1.00 0.00 C ATOM 493 C SER A 34 9.324 0.569 -3.168 1.00 0.00 C ATOM 494 O SER A 34 10.340 0.920 -3.766 1.00 0.00 O ATOM 495 CB SER A 34 9.110 2.951 -2.434 1.00 0.00 C ATOM 496 OG SER A 34 9.314 3.499 -3.725 1.00 0.00 O ATOM 0 H SER A 34 6.986 1.170 -1.031 1.00 0.00 H new ATOM 0 HA SER A 34 7.509 1.699 -3.130 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.515 3.639 -1.833 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.069 2.835 -1.929 1.00 0.00 H new ATOM 0 HG SER A 34 9.817 2.862 -4.275 1.00 0.00 H new ATOM 502 N GLY A 35 8.959 -0.704 -3.048 1.00 0.00 N ATOM 503 CA GLY A 35 9.761 -1.764 -3.629 1.00 0.00 C ATOM 504 C GLY A 35 9.554 -1.894 -5.125 1.00 0.00 C ATOM 505 O GLY A 35 10.504 -1.792 -5.900 1.00 0.00 O ATOM 0 H GLY A 35 8.122 -1.020 -2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.814 -1.571 -3.427 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.512 -2.710 -3.147 1.00 0.00 H new ATOM 509 N GLU A 36 8.309 -2.122 -5.531 1.00 0.00 N ATOM 510 CA GLU A 36 7.981 -2.269 -6.944 1.00 0.00 C ATOM 511 C GLU A 36 6.729 -1.472 -7.298 1.00 0.00 C ATOM 512 O GLU A 36 5.784 -1.396 -6.513 1.00 0.00 O ATOM 513 CB GLU A 36 7.775 -3.744 -7.292 1.00 0.00 C ATOM 514 CG GLU A 36 6.537 -4.353 -6.655 1.00 0.00 C ATOM 515 CD GLU A 36 6.561 -5.869 -6.666 1.00 0.00 C ATOM 516 OE1 GLU A 36 7.112 -6.461 -5.715 1.00 0.00 O ATOM 517 OE2 GLU A 36 6.028 -6.463 -7.627 1.00 0.00 O ATOM 0 H GLU A 36 7.511 -2.209 -4.901 1.00 0.00 H new ATOM 0 HA GLU A 36 8.816 -1.879 -7.526 1.00 0.00 H new ATOM 0 HB2 GLU A 36 7.704 -3.847 -8.375 1.00 0.00 H new ATOM 0 HB3 GLU A 36 8.652 -4.309 -6.975 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.452 -4.002 -5.626 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.651 -4.004 -7.185 1.00 0.00 H new ATOM 524 N LYS A 37 6.729 -0.877 -8.487 1.00 0.00 N ATOM 525 CA LYS A 37 5.595 -0.086 -8.948 1.00 0.00 C ATOM 526 C LYS A 37 4.435 -0.987 -9.360 1.00 0.00 C ATOM 527 O LYS A 37 4.608 -1.973 -10.076 1.00 0.00 O ATOM 528 CB LYS A 37 6.009 0.800 -10.124 1.00 0.00 C ATOM 529 CG LYS A 37 6.991 1.895 -9.745 1.00 0.00 C ATOM 530 CD LYS A 37 6.277 3.118 -9.193 1.00 0.00 C ATOM 531 CE LYS A 37 7.256 4.235 -8.867 1.00 0.00 C ATOM 532 NZ LYS A 37 7.929 4.757 -10.089 1.00 0.00 N ATOM 0 H LYS A 37 7.503 -0.928 -9.149 1.00 0.00 H new ATOM 0 HA LYS A 37 5.266 0.546 -8.123 1.00 0.00 H new ATOM 0 HB2 LYS A 37 6.455 0.176 -10.899 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.118 1.256 -10.556 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.692 1.515 -9.001 1.00 0.00 H new ATOM 0 HG3 LYS A 37 7.577 2.178 -10.619 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.547 3.473 -9.920 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.724 2.843 -8.295 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.727 5.047 -8.369 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.007 3.867 -8.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.400 5.657 -9.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.636 4.068 -10.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.222 4.910 -10.836 1.00 0.00 H new ATOM 546 N PRO A 38 3.223 -0.641 -8.900 1.00 0.00 N ATOM 547 CA PRO A 38 2.011 -1.404 -9.210 1.00 0.00 C ATOM 548 C PRO A 38 1.601 -1.272 -10.673 1.00 0.00 C ATOM 549 O PRO A 38 0.513 -1.694 -11.063 1.00 0.00 O ATOM 550 CB PRO A 38 0.953 -0.776 -8.300 1.00 0.00 C ATOM 551 CG PRO A 38 1.442 0.609 -8.050 1.00 0.00 C ATOM 552 CD PRO A 38 2.944 0.523 -8.042 1.00 0.00 C ATOM 0 HA PRO A 38 2.151 -2.473 -9.049 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.027 -0.770 -8.778 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.850 -1.334 -7.369 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.094 1.292 -8.826 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.068 0.989 -7.100 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.401 1.431 -8.436 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.333 0.382 -7.034 1.00 0.00 H new ATOM 560 N SER A 39 2.480 -0.685 -11.478 1.00 0.00 N ATOM 561 CA SER A 39 2.208 -0.494 -12.898 1.00 0.00 C ATOM 562 C SER A 39 2.479 -1.776 -13.680 1.00 0.00 C ATOM 563 O SER A 39 3.474 -2.461 -13.446 1.00 0.00 O ATOM 564 CB SER A 39 3.063 0.646 -13.454 1.00 0.00 C ATOM 565 OG SER A 39 4.426 0.267 -13.541 1.00 0.00 O ATOM 0 H SER A 39 3.387 -0.333 -11.171 1.00 0.00 H new ATOM 0 HA SER A 39 1.155 -0.236 -13.010 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.698 0.930 -14.441 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.966 1.523 -12.814 1.00 0.00 H new ATOM 0 HG SER A 39 4.951 1.013 -13.901 1.00 0.00 H new ATOM 571 N GLY A 40 1.585 -2.094 -14.611 1.00 0.00 N ATOM 572 CA GLY A 40 1.744 -3.293 -15.414 1.00 0.00 C ATOM 573 C GLY A 40 2.695 -3.090 -16.576 1.00 0.00 C ATOM 574 O GLY A 40 3.554 -2.208 -16.556 1.00 0.00 O ATOM 0 H GLY A 40 0.753 -1.543 -14.824 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.113 -4.102 -14.784 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.771 -3.603 -15.795 1.00 0.00 H new ATOM 578 N PRO A 41 2.549 -3.922 -17.618 1.00 0.00 N ATOM 579 CA PRO A 41 3.394 -3.850 -18.813 1.00 0.00 C ATOM 580 C PRO A 41 3.117 -2.603 -19.645 1.00 0.00 C ATOM 581 O PRO A 41 2.090 -2.508 -20.316 1.00 0.00 O ATOM 582 CB PRO A 41 3.012 -5.110 -19.594 1.00 0.00 C ATOM 583 CG PRO A 41 1.626 -5.426 -19.148 1.00 0.00 C ATOM 584 CD PRO A 41 1.546 -4.997 -17.709 1.00 0.00 C ATOM 0 HA PRO A 41 4.453 -3.793 -18.560 1.00 0.00 H new ATOM 0 HB2 PRO A 41 3.052 -4.937 -20.669 1.00 0.00 H new ATOM 0 HB3 PRO A 41 3.695 -5.932 -19.378 1.00 0.00 H new ATOM 0 HG2 PRO A 41 0.891 -4.897 -19.754 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.416 -6.491 -19.250 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.549 -4.640 -17.451 1.00 0.00 H new ATOM 0 HD3 PRO A 41 1.775 -5.819 -17.031 1.00 0.00 H new ATOM 592 N SER A 42 4.041 -1.647 -19.596 1.00 0.00 N ATOM 593 CA SER A 42 3.894 -0.404 -20.343 1.00 0.00 C ATOM 594 C SER A 42 5.239 0.298 -20.500 1.00 0.00 C ATOM 595 O SER A 42 6.182 0.030 -19.756 1.00 0.00 O ATOM 596 CB SER A 42 2.901 0.524 -19.640 1.00 0.00 C ATOM 597 OG SER A 42 3.243 0.696 -18.275 1.00 0.00 O ATOM 0 H SER A 42 4.898 -1.710 -19.047 1.00 0.00 H new ATOM 0 HA SER A 42 3.513 -0.648 -21.335 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.887 1.493 -20.140 1.00 0.00 H new ATOM 0 HB3 SER A 42 1.895 0.111 -19.717 1.00 0.00 H new ATOM 0 HG SER A 42 2.595 1.294 -17.848 1.00 0.00 H new ATOM 603 N SER A 43 5.320 1.197 -21.476 1.00 0.00 N ATOM 604 CA SER A 43 6.551 1.935 -21.734 1.00 0.00 C ATOM 605 C SER A 43 6.300 3.440 -21.699 1.00 0.00 C ATOM 606 O SER A 43 5.509 3.967 -22.481 1.00 0.00 O ATOM 607 CB SER A 43 7.135 1.536 -23.091 1.00 0.00 C ATOM 608 OG SER A 43 7.516 0.171 -23.100 1.00 0.00 O ATOM 0 H SER A 43 4.548 1.432 -22.101 1.00 0.00 H new ATOM 0 HA SER A 43 7.266 1.685 -20.950 1.00 0.00 H new ATOM 0 HB2 SER A 43 6.399 1.717 -23.875 1.00 0.00 H new ATOM 0 HB3 SER A 43 8.000 2.160 -23.316 1.00 0.00 H new ATOM 0 HG SER A 43 7.884 -0.060 -23.978 1.00 0.00 H new ATOM 614 N GLY A 44 6.980 4.126 -20.786 1.00 0.00 N ATOM 615 CA GLY A 44 6.817 5.563 -20.664 1.00 0.00 C ATOM 616 C GLY A 44 7.761 6.170 -19.646 1.00 0.00 C ATOM 617 O GLY A 44 8.970 6.168 -19.874 1.00 0.00 O ATOM 0 H GLY A 44 7.641 3.712 -20.128 1.00 0.00 H new ATOM 0 HA2 GLY A 44 6.987 6.028 -21.635 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.789 5.786 -20.379 1.00 0.00 H new TER 621 GLY A 44 HETATM 622 ZN ZN A 200 3.532 -2.546 3.647 1.00 0.00 ZN