USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=13 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+ -133:sc= 0.0884 (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= -0.0347 USER MOD Single : A 8 SER OG : rot 180:sc= -0.0884 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= -0.535 X(o=-0.54,f=-0.22) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.0042) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0365 USER MOD Single : A 27 HIS : no HD1:sc= -3.3 K(o=-3.3,f=-7.8!) USER MOD Single : A 33 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0446) 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 -21.387 0.673 9.935 1.00 0.00 N ATOM 2 CA GLY A 1 -21.338 1.975 10.572 1.00 0.00 C ATOM 3 C GLY A 1 -20.301 2.888 9.947 1.00 0.00 C ATOM 4 O GLY A 1 -19.765 2.590 8.880 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.377 0.418 9.742 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.856 0.704 9.041 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.963 -0.038 10.565 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.319 2.446 10.506 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.116 1.849 11.632 1.00 0.00 H new ATOM 8 N SER A 2 -20.020 4.004 10.612 1.00 0.00 N ATOM 9 CA SER A 2 -19.045 4.966 10.112 1.00 0.00 C ATOM 10 C SER A 2 -18.375 5.709 11.264 1.00 0.00 C ATOM 11 O SER A 2 -18.797 5.602 12.415 1.00 0.00 O ATOM 12 CB SER A 2 -19.719 5.965 9.169 1.00 0.00 C ATOM 13 OG SER A 2 -20.432 6.951 9.896 1.00 0.00 O ATOM 0 H SER A 2 -20.453 4.264 11.498 1.00 0.00 H new ATOM 0 HA SER A 2 -18.280 4.418 9.562 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.966 6.444 8.543 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.400 5.437 8.501 1.00 0.00 H new ATOM 0 HG SER A 2 -20.852 7.578 9.271 1.00 0.00 H new ATOM 19 N SER A 3 -17.328 6.463 10.944 1.00 0.00 N ATOM 20 CA SER A 3 -16.596 7.222 11.952 1.00 0.00 C ATOM 21 C SER A 3 -16.546 8.702 11.587 1.00 0.00 C ATOM 22 O SER A 3 -16.679 9.071 10.421 1.00 0.00 O ATOM 23 CB SER A 3 -15.175 6.674 12.101 1.00 0.00 C ATOM 24 OG SER A 3 -14.359 7.068 11.012 1.00 0.00 O ATOM 0 H SER A 3 -16.968 6.565 9.995 1.00 0.00 H new ATOM 0 HA SER A 3 -17.120 7.117 12.902 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.740 7.033 13.034 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.206 5.586 12.161 1.00 0.00 H new ATOM 0 HG SER A 3 -13.456 6.707 11.132 1.00 0.00 H new ATOM 30 N GLY A 4 -16.354 9.548 12.595 1.00 0.00 N ATOM 31 CA GLY A 4 -16.291 10.978 12.362 1.00 0.00 C ATOM 32 C GLY A 4 -14.998 11.399 11.691 1.00 0.00 C ATOM 33 O GLY A 4 -13.971 10.737 11.837 1.00 0.00 O ATOM 0 H GLY A 4 -16.241 9.267 13.569 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.134 11.279 11.741 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.392 11.503 13.312 1.00 0.00 H new ATOM 37 N SER A 5 -15.049 12.503 10.952 1.00 0.00 N ATOM 38 CA SER A 5 -13.874 13.009 10.252 1.00 0.00 C ATOM 39 C SER A 5 -13.673 14.495 10.531 1.00 0.00 C ATOM 40 O SER A 5 -14.637 15.246 10.678 1.00 0.00 O ATOM 41 CB SER A 5 -14.011 12.775 8.747 1.00 0.00 C ATOM 42 OG SER A 5 -12.747 12.813 8.107 1.00 0.00 O ATOM 0 H SER A 5 -15.891 13.064 10.823 1.00 0.00 H new ATOM 0 HA SER A 5 -13.002 12.467 10.619 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.484 11.809 8.568 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.663 13.534 8.316 1.00 0.00 H new ATOM 0 HG SER A 5 -12.862 12.659 7.146 1.00 0.00 H new ATOM 48 N SER A 6 -12.413 14.912 10.603 1.00 0.00 N ATOM 49 CA SER A 6 -12.084 16.308 10.869 1.00 0.00 C ATOM 50 C SER A 6 -11.651 17.017 9.589 1.00 0.00 C ATOM 51 O SER A 6 -12.165 18.083 9.253 1.00 0.00 O ATOM 52 CB SER A 6 -10.973 16.402 11.917 1.00 0.00 C ATOM 53 OG SER A 6 -9.831 15.664 11.518 1.00 0.00 O ATOM 0 H SER A 6 -11.603 14.304 10.481 1.00 0.00 H new ATOM 0 HA SER A 6 -12.978 16.799 11.252 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.700 17.446 12.069 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.338 16.025 12.873 1.00 0.00 H new ATOM 0 HG SER A 6 -9.135 15.742 12.204 1.00 0.00 H new ATOM 59 N GLY A 7 -10.703 16.415 8.878 1.00 0.00 N ATOM 60 CA GLY A 7 -10.216 17.002 7.643 1.00 0.00 C ATOM 61 C GLY A 7 -9.753 15.957 6.647 1.00 0.00 C ATOM 62 O GLY A 7 -10.505 15.049 6.295 1.00 0.00 O ATOM 0 H GLY A 7 -10.263 15.531 9.135 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.007 17.603 7.193 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.390 17.678 7.866 1.00 0.00 H new ATOM 66 N SER A 8 -8.511 16.086 6.191 1.00 0.00 N ATOM 67 CA SER A 8 -7.950 15.149 5.225 1.00 0.00 C ATOM 68 C SER A 8 -6.592 14.635 5.693 1.00 0.00 C ATOM 69 O SER A 8 -6.071 15.070 6.719 1.00 0.00 O ATOM 70 CB SER A 8 -7.812 15.816 3.855 1.00 0.00 C ATOM 71 OG SER A 8 -7.504 14.863 2.853 1.00 0.00 O ATOM 0 H SER A 8 -7.874 16.830 6.475 1.00 0.00 H new ATOM 0 HA SER A 8 -8.630 14.302 5.141 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.740 16.328 3.601 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.030 16.574 3.893 1.00 0.00 H new ATOM 0 HG SER A 8 -7.423 15.314 1.987 1.00 0.00 H new ATOM 77 N GLY A 9 -6.024 13.705 4.931 1.00 0.00 N ATOM 78 CA GLY A 9 -4.731 13.146 5.283 1.00 0.00 C ATOM 79 C GLY A 9 -3.578 13.975 4.753 1.00 0.00 C ATOM 80 O GLY A 9 -3.428 14.139 3.543 1.00 0.00 O ATOM 0 H GLY A 9 -6.436 13.329 4.077 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.653 13.073 6.368 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.657 12.132 4.889 1.00 0.00 H new ATOM 84 N GLU A 10 -2.762 14.500 5.663 1.00 0.00 N ATOM 85 CA GLU A 10 -1.618 15.318 5.279 1.00 0.00 C ATOM 86 C GLU A 10 -0.340 14.486 5.247 1.00 0.00 C ATOM 87 O GLU A 10 0.413 14.521 4.273 1.00 0.00 O ATOM 88 CB GLU A 10 -1.452 16.489 6.250 1.00 0.00 C ATOM 89 CG GLU A 10 -2.498 17.578 6.075 1.00 0.00 C ATOM 90 CD GLU A 10 -2.247 18.777 6.968 1.00 0.00 C ATOM 91 OE1 GLU A 10 -1.066 19.086 7.230 1.00 0.00 O ATOM 92 OE2 GLU A 10 -3.233 19.407 7.405 1.00 0.00 O ATOM 0 H GLU A 10 -2.872 14.373 6.669 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.803 15.708 4.278 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.499 16.112 7.272 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.461 16.924 6.116 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.510 17.901 5.034 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.484 17.168 6.293 1.00 0.00 H new ATOM 99 N ARG A 11 -0.101 13.737 6.319 1.00 0.00 N ATOM 100 CA ARG A 11 1.087 12.897 6.415 1.00 0.00 C ATOM 101 C ARG A 11 1.464 12.332 5.049 1.00 0.00 C ATOM 102 O ARG A 11 0.608 12.006 4.227 1.00 0.00 O ATOM 103 CB ARG A 11 0.850 11.754 7.405 1.00 0.00 C ATOM 104 CG ARG A 11 0.806 12.204 8.856 1.00 0.00 C ATOM 105 CD ARG A 11 2.187 12.170 9.491 1.00 0.00 C ATOM 106 NE ARG A 11 2.270 13.033 10.667 1.00 0.00 N ATOM 107 CZ ARG A 11 2.337 14.358 10.603 1.00 0.00 C ATOM 108 NH1 ARG A 11 2.330 14.969 9.426 1.00 0.00 N ATOM 109 NH2 ARG A 11 2.410 15.075 11.717 1.00 0.00 N ATOM 0 H ARG A 11 -0.714 13.695 7.133 1.00 0.00 H new ATOM 0 HA ARG A 11 1.911 13.514 6.774 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.090 11.260 7.158 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.640 11.013 7.287 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.403 13.215 8.913 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.130 11.560 9.418 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.430 11.146 9.775 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.931 12.483 8.758 1.00 0.00 H new ATOM 0 HE ARG A 11 2.277 12.594 11.588 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.273 14.421 8.567 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.382 15.987 9.379 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.415 14.609 12.624 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.461 16.092 11.666 1.00 0.00 H new ATOM 123 N PRO A 12 2.777 12.212 4.800 1.00 0.00 N ATOM 124 CA PRO A 12 3.298 11.687 3.535 1.00 0.00 C ATOM 125 C PRO A 12 3.033 10.194 3.375 1.00 0.00 C ATOM 126 O PRO A 12 3.237 9.629 2.300 1.00 0.00 O ATOM 127 CB PRO A 12 4.802 11.955 3.632 1.00 0.00 C ATOM 128 CG PRO A 12 5.085 12.003 5.094 1.00 0.00 C ATOM 129 CD PRO A 12 3.853 12.581 5.735 1.00 0.00 C ATOM 0 HA PRO A 12 2.823 12.155 2.673 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.377 11.168 3.143 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.069 12.893 3.146 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.297 11.007 5.483 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.959 12.620 5.302 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.683 12.164 6.728 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.930 13.662 5.852 1.00 0.00 H new ATOM 137 N TYR A 13 2.576 9.560 4.449 1.00 0.00 N ATOM 138 CA TYR A 13 2.285 8.131 4.428 1.00 0.00 C ATOM 139 C TYR A 13 0.877 7.855 4.948 1.00 0.00 C ATOM 140 O TYR A 13 0.643 7.829 6.155 1.00 0.00 O ATOM 141 CB TYR A 13 3.310 7.367 5.267 1.00 0.00 C ATOM 142 CG TYR A 13 4.731 7.841 5.065 1.00 0.00 C ATOM 143 CD1 TYR A 13 5.454 7.471 3.937 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.353 8.657 6.002 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.753 7.900 3.748 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.651 9.092 5.821 1.00 0.00 C ATOM 147 CZ TYR A 13 7.347 8.711 4.693 1.00 0.00 C ATOM 148 OH TYR A 13 8.641 9.141 4.510 1.00 0.00 O ATOM 0 H TYR A 13 2.399 10.013 5.346 1.00 0.00 H new ATOM 0 HA TYR A 13 2.345 7.789 3.395 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.050 7.464 6.321 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.251 6.307 5.021 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.992 6.837 3.195 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.812 8.956 6.887 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.301 7.602 2.866 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.119 9.727 6.559 1.00 0.00 H new ATOM 0 HH TYR A 13 8.908 9.705 5.266 1.00 0.00 H new ATOM 158 N GLY A 14 -0.058 7.648 4.025 1.00 0.00 N ATOM 159 CA GLY A 14 -1.431 7.376 4.408 1.00 0.00 C ATOM 160 C GLY A 14 -2.017 6.194 3.661 1.00 0.00 C ATOM 161 O GLY A 14 -1.955 6.133 2.433 1.00 0.00 O ATOM 0 H GLY A 14 0.111 7.664 3.019 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.475 7.183 5.480 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.040 8.260 4.219 1.00 0.00 H new ATOM 165 N CYS A 15 -2.588 5.251 4.404 1.00 0.00 N ATOM 166 CA CYS A 15 -3.187 4.064 3.806 1.00 0.00 C ATOM 167 C CYS A 15 -4.687 4.256 3.600 1.00 0.00 C ATOM 168 O CYS A 15 -5.427 4.504 4.551 1.00 0.00 O ATOM 169 CB CYS A 15 -2.934 2.840 4.688 1.00 0.00 C ATOM 170 SG CYS A 15 -3.595 1.284 4.009 1.00 0.00 S ATOM 0 H CYS A 15 -2.648 5.286 5.422 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.723 3.904 2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.860 2.731 4.840 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.378 3.014 5.668 1.00 0.00 H new ATOM 175 N ASN A 16 -5.127 4.138 2.352 1.00 0.00 N ATOM 176 CA ASN A 16 -6.538 4.299 2.021 1.00 0.00 C ATOM 177 C ASN A 16 -7.297 2.991 2.224 1.00 0.00 C ATOM 178 O ASN A 16 -8.429 2.988 2.707 1.00 0.00 O ATOM 179 CB ASN A 16 -6.694 4.772 0.574 1.00 0.00 C ATOM 180 CG ASN A 16 -6.020 6.108 0.327 1.00 0.00 C ATOM 181 OD1 ASN A 16 -4.881 6.165 -0.136 1.00 0.00 O ATOM 182 ND2 ASN A 16 -6.724 7.191 0.636 1.00 0.00 N ATOM 0 H ASN A 16 -4.527 3.932 1.553 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.958 5.051 2.689 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.271 4.025 -0.097 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.754 4.853 0.333 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.324 8.118 0.492 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.665 7.096 1.018 1.00 0.00 H new ATOM 189 N GLU A 17 -6.665 1.882 1.853 1.00 0.00 N ATOM 190 CA GLU A 17 -7.281 0.568 1.995 1.00 0.00 C ATOM 191 C GLU A 17 -8.111 0.492 3.273 1.00 0.00 C ATOM 192 O GLU A 17 -9.311 0.219 3.231 1.00 0.00 O ATOM 193 CB GLU A 17 -6.209 -0.524 2.004 1.00 0.00 C ATOM 194 CG GLU A 17 -6.698 -1.861 1.474 1.00 0.00 C ATOM 195 CD GLU A 17 -5.863 -3.026 1.970 1.00 0.00 C ATOM 196 OE1 GLU A 17 -4.658 -3.073 1.646 1.00 0.00 O ATOM 197 OE2 GLU A 17 -6.416 -3.890 2.683 1.00 0.00 O ATOM 0 H GLU A 17 -5.727 1.867 1.452 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.942 0.411 1.143 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.361 -0.193 1.405 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.847 -0.657 3.023 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.736 -2.009 1.774 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.680 -1.844 0.384 1.00 0.00 H new ATOM 204 N CYS A 18 -7.464 0.735 4.407 1.00 0.00 N ATOM 205 CA CYS A 18 -8.140 0.694 5.698 1.00 0.00 C ATOM 206 C CYS A 18 -8.354 2.102 6.246 1.00 0.00 C ATOM 207 O CYS A 18 -9.444 2.442 6.705 1.00 0.00 O ATOM 208 CB CYS A 18 -7.329 -0.136 6.696 1.00 0.00 C ATOM 209 SG CYS A 18 -5.711 0.584 7.119 1.00 0.00 S ATOM 0 H CYS A 18 -6.471 0.963 4.458 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.115 0.227 5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.911 -0.257 7.610 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.174 -1.133 6.283 1.00 0.00 H new ATOM 214 N GLY A 19 -7.305 2.917 6.194 1.00 0.00 N ATOM 215 CA GLY A 19 -7.398 4.278 6.688 1.00 0.00 C ATOM 216 C GLY A 19 -6.475 4.534 7.862 1.00 0.00 C ATOM 217 O GLY A 19 -6.905 5.026 8.905 1.00 0.00 O ATOM 0 H GLY A 19 -6.392 2.659 5.819 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.156 4.971 5.882 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.426 4.483 6.987 1.00 0.00 H new ATOM 221 N LYS A 20 -5.200 4.196 7.695 1.00 0.00 N ATOM 222 CA LYS A 20 -4.212 4.390 8.750 1.00 0.00 C ATOM 223 C LYS A 20 -2.941 5.025 8.194 1.00 0.00 C ATOM 224 O LYS A 20 -2.296 4.468 7.307 1.00 0.00 O ATOM 225 CB LYS A 20 -3.879 3.054 9.417 1.00 0.00 C ATOM 226 CG LYS A 20 -4.922 2.599 10.422 1.00 0.00 C ATOM 227 CD LYS A 20 -4.643 1.189 10.916 1.00 0.00 C ATOM 228 CE LYS A 20 -5.240 0.954 12.295 1.00 0.00 C ATOM 229 NZ LYS A 20 -5.177 -0.481 12.689 1.00 0.00 N ATOM 0 H LYS A 20 -4.827 3.786 6.839 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.638 5.063 9.494 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.771 2.290 8.647 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.915 3.139 9.919 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.937 3.286 11.268 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.910 2.636 9.964 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.056 0.467 10.212 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.567 1.021 10.951 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.705 1.556 13.030 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.278 1.288 12.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.594 -0.600 13.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.708 -1.053 12.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.185 -0.793 12.706 1.00 0.00 H new ATOM 243 N ASN A 21 -2.588 6.192 8.723 1.00 0.00 N ATOM 244 CA ASN A 21 -1.393 6.901 8.280 1.00 0.00 C ATOM 245 C ASN A 21 -0.267 6.758 9.299 1.00 0.00 C ATOM 246 O ASN A 21 -0.494 6.356 10.440 1.00 0.00 O ATOM 247 CB ASN A 21 -1.707 8.381 8.055 1.00 0.00 C ATOM 248 CG ASN A 21 -2.625 8.946 9.121 1.00 0.00 C ATOM 249 OD1 ASN A 21 -2.168 9.530 10.104 1.00 0.00 O ATOM 250 ND2 ASN A 21 -3.928 8.775 8.931 1.00 0.00 N ATOM 0 H ASN A 21 -3.112 6.666 9.458 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.066 6.459 7.339 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.777 8.949 8.042 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.171 8.507 7.077 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.595 9.134 9.615 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.262 8.285 8.101 1.00 0.00 H new ATOM 257 N PHE A 22 0.949 7.092 8.880 1.00 0.00 N ATOM 258 CA PHE A 22 2.112 7.001 9.755 1.00 0.00 C ATOM 259 C PHE A 22 3.109 8.116 9.453 1.00 0.00 C ATOM 260 O PHE A 22 3.179 8.614 8.331 1.00 0.00 O ATOM 261 CB PHE A 22 2.791 5.639 9.597 1.00 0.00 C ATOM 262 CG PHE A 22 1.861 4.478 9.809 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.688 3.934 11.072 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.161 3.931 8.746 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.834 2.865 11.269 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.305 2.863 8.938 1.00 0.00 C ATOM 267 CZ PHE A 22 0.141 2.330 10.201 1.00 0.00 C ATOM 0 H PHE A 22 1.155 7.428 7.939 1.00 0.00 H new ATOM 0 HA PHE A 22 1.770 7.112 10.784 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.223 5.571 8.599 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.615 5.568 10.307 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.226 4.350 11.911 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.286 4.344 7.756 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.709 2.448 12.258 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.235 2.446 8.101 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.528 1.496 10.353 1.00 0.00 H new ATOM 277 N GLY A 23 3.879 8.504 10.466 1.00 0.00 N ATOM 278 CA GLY A 23 4.861 9.558 10.290 1.00 0.00 C ATOM 279 C GLY A 23 6.229 9.020 9.920 1.00 0.00 C ATOM 280 O GLY A 23 7.248 9.645 10.210 1.00 0.00 O ATOM 0 H GLY A 23 3.840 8.107 11.405 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.520 10.242 9.512 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.938 10.136 11.211 1.00 0.00 H new ATOM 284 N ARG A 24 6.251 7.856 9.279 1.00 0.00 N ATOM 285 CA ARG A 24 7.505 7.232 8.871 1.00 0.00 C ATOM 286 C ARG A 24 7.290 6.312 7.673 1.00 0.00 C ATOM 287 O ARG A 24 6.176 5.852 7.422 1.00 0.00 O ATOM 288 CB ARG A 24 8.107 6.441 10.034 1.00 0.00 C ATOM 289 CG ARG A 24 9.035 7.263 10.914 1.00 0.00 C ATOM 290 CD ARG A 24 9.977 6.375 11.711 1.00 0.00 C ATOM 291 NE ARG A 24 10.646 7.109 12.782 1.00 0.00 N ATOM 292 CZ ARG A 24 11.756 6.689 13.379 1.00 0.00 C ATOM 293 NH1 ARG A 24 12.319 5.547 13.011 1.00 0.00 N ATOM 294 NH2 ARG A 24 12.305 7.413 14.347 1.00 0.00 N ATOM 0 H ARG A 24 5.416 7.326 9.031 1.00 0.00 H new ATOM 0 HA ARG A 24 8.198 8.022 8.580 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.299 6.041 10.647 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.658 5.589 9.636 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.615 7.947 10.294 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.444 7.874 11.597 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.417 5.543 12.137 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.724 5.947 11.043 1.00 0.00 H new ATOM 0 HE ARG A 24 10.239 7.993 13.088 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.900 4.988 12.268 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.171 5.227 13.471 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.875 8.292 14.633 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.157 7.090 14.805 1.00 0.00 H new ATOM 308 N HIS A 25 8.364 6.049 6.936 1.00 0.00 N ATOM 309 CA HIS A 25 8.294 5.183 5.764 1.00 0.00 C ATOM 310 C HIS A 25 8.105 3.726 6.175 1.00 0.00 C ATOM 311 O HIS A 25 7.117 3.091 5.809 1.00 0.00 O ATOM 312 CB HIS A 25 9.560 5.328 4.920 1.00 0.00 C ATOM 313 CG HIS A 25 9.583 4.437 3.716 1.00 0.00 C ATOM 314 ND1 HIS A 25 10.273 3.244 3.676 1.00 0.00 N ATOM 315 CD2 HIS A 25 8.993 4.570 2.505 1.00 0.00 C ATOM 316 CE1 HIS A 25 10.109 2.683 2.491 1.00 0.00 C ATOM 317 NE2 HIS A 25 9.336 3.467 1.762 1.00 0.00 N ATOM 0 H HIS A 25 9.293 6.423 7.129 1.00 0.00 H new ATOM 0 HA HIS A 25 7.433 5.488 5.169 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.654 6.365 4.596 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.428 5.108 5.541 1.00 0.00 H new ATOM 0 HD2 HIS A 25 8.369 5.391 2.183 1.00 0.00 H new ATOM 0 HE1 HIS A 25 10.535 1.743 2.173 1.00 0.00 H new ATOM 0 HE2 HIS A 25 9.041 3.283 0.803 1.00 0.00 H new ATOM 325 N SER A 26 9.061 3.203 6.937 1.00 0.00 N ATOM 326 CA SER A 26 9.002 1.820 7.394 1.00 0.00 C ATOM 327 C SER A 26 7.683 1.538 8.107 1.00 0.00 C ATOM 328 O SER A 26 7.051 0.505 7.883 1.00 0.00 O ATOM 329 CB SER A 26 10.175 1.519 8.330 1.00 0.00 C ATOM 330 OG SER A 26 10.108 2.313 9.502 1.00 0.00 O ATOM 0 H SER A 26 9.885 3.716 7.250 1.00 0.00 H new ATOM 0 HA SER A 26 9.068 1.172 6.520 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.167 0.463 8.601 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.115 1.708 7.812 1.00 0.00 H new ATOM 0 HG SER A 26 10.867 2.101 10.085 1.00 0.00 H new ATOM 336 N HIS A 27 7.273 2.465 8.967 1.00 0.00 N ATOM 337 CA HIS A 27 6.028 2.318 9.713 1.00 0.00 C ATOM 338 C HIS A 27 4.870 1.983 8.778 1.00 0.00 C ATOM 339 O HIS A 27 4.046 1.118 9.078 1.00 0.00 O ATOM 340 CB HIS A 27 5.719 3.599 10.488 1.00 0.00 C ATOM 341 CG HIS A 27 6.309 3.624 11.864 1.00 0.00 C ATOM 342 ND1 HIS A 27 7.475 4.292 12.171 1.00 0.00 N ATOM 343 CD2 HIS A 27 5.885 3.059 13.019 1.00 0.00 C ATOM 344 CE1 HIS A 27 7.745 4.135 13.455 1.00 0.00 C ATOM 345 NE2 HIS A 27 6.795 3.392 13.992 1.00 0.00 N ATOM 0 H HIS A 27 7.784 3.325 9.165 1.00 0.00 H new ATOM 0 HA HIS A 27 6.151 1.496 10.418 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.094 4.454 9.925 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.638 3.717 10.563 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.997 2.459 13.151 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.598 4.545 13.976 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.745 3.111 14.971 1.00 0.00 H new ATOM 353 N LEU A 28 4.813 2.674 7.644 1.00 0.00 N ATOM 354 CA LEU A 28 3.755 2.450 6.665 1.00 0.00 C ATOM 355 C LEU A 28 3.912 1.089 5.995 1.00 0.00 C ATOM 356 O LEU A 28 2.940 0.352 5.828 1.00 0.00 O ATOM 357 CB LEU A 28 3.769 3.556 5.609 1.00 0.00 C ATOM 358 CG LEU A 28 2.973 3.277 4.333 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.485 3.204 4.637 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.254 4.343 3.285 1.00 0.00 C ATOM 0 H LEU A 28 5.486 3.393 7.380 1.00 0.00 H new ATOM 0 HA LEU A 28 2.799 2.468 7.189 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.382 4.468 6.062 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.805 3.753 5.331 1.00 0.00 H new ATOM 0 HG LEU A 28 3.289 2.313 3.935 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.935 3.005 3.717 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.299 2.403 5.352 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.153 4.152 5.060 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.679 4.128 2.384 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.967 5.320 3.674 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.317 4.346 3.045 1.00 0.00 H new ATOM 372 N ILE A 29 5.142 0.761 5.614 1.00 0.00 N ATOM 373 CA ILE A 29 5.427 -0.512 4.965 1.00 0.00 C ATOM 374 C ILE A 29 5.003 -1.684 5.844 1.00 0.00 C ATOM 375 O ILE A 29 4.357 -2.621 5.377 1.00 0.00 O ATOM 376 CB ILE A 29 6.924 -0.652 4.631 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.392 0.534 3.785 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.184 -1.963 3.905 1.00 0.00 C ATOM 379 CD1 ILE A 29 7.005 0.426 2.326 1.00 0.00 C ATOM 0 H ILE A 29 5.957 1.360 5.744 1.00 0.00 H new ATOM 0 HA ILE A 29 4.853 -0.528 4.038 1.00 0.00 H new ATOM 0 HB ILE A 29 7.491 -0.657 5.562 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.972 1.452 4.197 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.476 0.618 3.860 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.246 -2.047 3.676 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.882 -2.796 4.540 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.610 -1.986 2.979 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.369 1.301 1.787 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.447 -0.474 1.898 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.920 0.373 2.240 1.00 0.00 H new ATOM 391 N GLU A 30 5.370 -1.622 7.121 1.00 0.00 N ATOM 392 CA GLU A 30 5.026 -2.679 8.065 1.00 0.00 C ATOM 393 C GLU A 30 3.513 -2.781 8.240 1.00 0.00 C ATOM 394 O GLU A 30 2.946 -3.874 8.214 1.00 0.00 O ATOM 395 CB GLU A 30 5.690 -2.419 9.419 1.00 0.00 C ATOM 396 CG GLU A 30 5.201 -3.340 10.524 1.00 0.00 C ATOM 397 CD GLU A 30 5.813 -4.725 10.442 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.051 -4.835 10.565 1.00 0.00 O ATOM 399 OE2 GLU A 30 5.054 -5.699 10.253 1.00 0.00 O ATOM 0 H GLU A 30 5.904 -0.853 7.524 1.00 0.00 H new ATOM 0 HA GLU A 30 5.393 -3.624 7.663 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.769 -2.534 9.313 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.506 -1.385 9.712 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.439 -2.898 11.492 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.116 -3.423 10.469 1.00 0.00 H new ATOM 406 N HIS A 31 2.865 -1.634 8.420 1.00 0.00 N ATOM 407 CA HIS A 31 1.418 -1.593 8.599 1.00 0.00 C ATOM 408 C HIS A 31 0.709 -2.312 7.456 1.00 0.00 C ATOM 409 O HIS A 31 -0.170 -3.145 7.682 1.00 0.00 O ATOM 410 CB HIS A 31 0.934 -0.145 8.686 1.00 0.00 C ATOM 411 CG HIS A 31 -0.482 0.040 8.238 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.566 -0.141 9.072 1.00 0.00 N ATOM 413 CD2 HIS A 31 -0.991 0.395 7.035 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.679 0.093 8.400 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.358 0.421 7.162 1.00 0.00 N ATOM 0 H HIS A 31 3.319 -0.721 8.446 1.00 0.00 H new ATOM 0 HA HIS A 31 1.177 -2.104 9.531 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.029 0.200 9.716 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.584 0.484 8.078 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.516 -0.413 10.054 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.427 0.617 6.141 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.682 0.027 8.796 1.00 0.00 H new ATOM 423 N LEU A 32 1.094 -1.983 6.228 1.00 0.00 N ATOM 424 CA LEU A 32 0.494 -2.597 5.048 1.00 0.00 C ATOM 425 C LEU A 32 0.611 -4.116 5.105 1.00 0.00 C ATOM 426 O LEU A 32 -0.369 -4.833 4.899 1.00 0.00 O ATOM 427 CB LEU A 32 1.166 -2.070 3.778 1.00 0.00 C ATOM 428 CG LEU A 32 0.550 -0.811 3.166 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.563 -0.095 2.286 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.698 -1.162 2.369 1.00 0.00 C ATOM 0 H LEU A 32 1.819 -1.295 6.023 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.563 -2.333 5.030 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.213 -1.866 4.003 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.149 -2.860 3.027 1.00 0.00 H new ATOM 0 HG LEU A 32 0.263 -0.139 3.975 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.107 0.798 1.859 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.428 0.190 2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.881 -0.759 1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.123 -0.254 1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.436 -1.853 1.568 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.430 -1.630 3.027 1.00 0.00 H new ATOM 442 N LYS A 33 1.814 -4.602 5.389 1.00 0.00 N ATOM 443 CA LYS A 33 2.060 -6.037 5.478 1.00 0.00 C ATOM 444 C LYS A 33 0.888 -6.749 6.146 1.00 0.00 C ATOM 445 O LYS A 33 0.423 -7.783 5.667 1.00 0.00 O ATOM 446 CB LYS A 33 3.347 -6.307 6.259 1.00 0.00 C ATOM 447 CG LYS A 33 4.588 -5.718 5.611 1.00 0.00 C ATOM 448 CD LYS A 33 5.817 -6.570 5.881 1.00 0.00 C ATOM 449 CE LYS A 33 7.010 -6.102 5.063 1.00 0.00 C ATOM 450 NZ LYS A 33 7.815 -5.080 5.788 1.00 0.00 N ATOM 0 H LYS A 33 2.635 -4.023 5.562 1.00 0.00 H new ATOM 0 HA LYS A 33 2.169 -6.425 4.465 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.244 -5.899 7.264 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.479 -7.384 6.364 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.432 -5.633 4.536 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.753 -4.709 5.990 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.063 -6.529 6.942 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.598 -7.611 5.644 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.642 -6.957 4.821 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.661 -5.686 4.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.558 -4.713 5.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.197 -4.299 6.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.253 -5.514 6.626 1.00 0.00 H new ATOM 464 N ARG A 34 0.414 -6.187 7.254 1.00 0.00 N ATOM 465 CA ARG A 34 -0.704 -6.769 7.987 1.00 0.00 C ATOM 466 C ARG A 34 -1.810 -7.209 7.032 1.00 0.00 C ATOM 467 O ARG A 34 -2.181 -8.383 6.994 1.00 0.00 O ATOM 468 CB ARG A 34 -1.258 -5.762 8.997 1.00 0.00 C ATOM 469 CG ARG A 34 -0.380 -5.587 10.226 1.00 0.00 C ATOM 470 CD ARG A 34 -0.500 -6.774 11.169 1.00 0.00 C ATOM 471 NE ARG A 34 -1.565 -6.587 12.151 1.00 0.00 N ATOM 472 CZ ARG A 34 -2.019 -7.558 12.936 1.00 0.00 C ATOM 473 NH1 ARG A 34 -1.503 -8.776 12.856 1.00 0.00 N ATOM 474 NH2 ARG A 34 -2.991 -7.310 13.805 1.00 0.00 N ATOM 0 H ARG A 34 0.787 -5.330 7.663 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.339 -7.646 8.521 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.378 -4.796 8.506 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.250 -6.085 9.312 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.659 -5.469 9.919 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.663 -4.674 10.750 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.694 -7.678 10.591 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.448 -6.924 11.686 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.983 -5.661 12.239 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.755 -8.970 12.190 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.854 -9.519 13.460 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.390 -6.374 13.870 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.339 -8.056 14.407 1.00 0.00 H new ATOM 488 N HIS A 35 -2.334 -6.259 6.263 1.00 0.00 N ATOM 489 CA HIS A 35 -3.398 -6.549 5.309 1.00 0.00 C ATOM 490 C HIS A 35 -3.129 -7.860 4.577 1.00 0.00 C ATOM 491 O HIS A 35 -3.989 -8.740 4.523 1.00 0.00 O ATOM 492 CB HIS A 35 -3.531 -5.407 4.300 1.00 0.00 C ATOM 493 CG HIS A 35 -3.813 -4.079 4.933 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.829 -3.879 5.843 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.203 -2.880 4.783 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.833 -2.615 6.225 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.856 -1.987 5.596 1.00 0.00 N ATOM 0 H HIS A 35 -2.039 -5.283 6.282 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.332 -6.647 5.862 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.611 -5.336 3.720 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.332 -5.644 3.599 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.477 -4.596 6.170 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.360 -2.666 4.143 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.518 -2.170 6.931 1.00 0.00 H new ATOM 505 N PHE A 36 -1.931 -7.985 4.016 1.00 0.00 N ATOM 506 CA PHE A 36 -1.550 -9.188 3.286 1.00 0.00 C ATOM 507 C PHE A 36 -2.130 -10.434 3.950 1.00 0.00 C ATOM 508 O PHE A 36 -2.873 -11.193 3.329 1.00 0.00 O ATOM 509 CB PHE A 36 -0.026 -9.301 3.206 1.00 0.00 C ATOM 510 CG PHE A 36 0.447 -10.434 2.341 1.00 0.00 C ATOM 511 CD1 PHE A 36 0.027 -10.539 1.024 1.00 0.00 C ATOM 512 CD2 PHE A 36 1.311 -11.393 2.843 1.00 0.00 C ATOM 513 CE1 PHE A 36 0.460 -11.581 0.226 1.00 0.00 C ATOM 514 CE2 PHE A 36 1.748 -12.437 2.049 1.00 0.00 C ATOM 515 CZ PHE A 36 1.322 -12.530 0.738 1.00 0.00 C ATOM 0 H PHE A 36 -1.207 -7.267 4.053 1.00 0.00 H new ATOM 0 HA PHE A 36 -1.955 -9.114 2.277 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.380 -8.366 2.820 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.374 -9.431 4.212 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.646 -9.799 0.617 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.647 -11.324 3.867 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.124 -11.653 -0.798 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.421 -13.179 2.453 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.663 -13.344 0.115 1.00 0.00 H new ATOM 525 N ARG A 37 -1.784 -10.636 5.217 1.00 0.00 N ATOM 526 CA ARG A 37 -2.267 -11.790 5.966 1.00 0.00 C ATOM 527 C ARG A 37 -3.793 -11.827 5.982 1.00 0.00 C ATOM 528 O ARG A 37 -4.448 -10.786 5.990 1.00 0.00 O ATOM 529 CB ARG A 37 -1.733 -11.755 7.399 1.00 0.00 C ATOM 530 CG ARG A 37 -1.669 -13.123 8.059 1.00 0.00 C ATOM 531 CD ARG A 37 -1.025 -13.049 9.434 1.00 0.00 C ATOM 532 NE ARG A 37 -0.752 -14.374 9.983 1.00 0.00 N ATOM 533 CZ ARG A 37 0.022 -14.586 11.042 1.00 0.00 C ATOM 534 NH1 ARG A 37 0.596 -13.565 11.663 1.00 0.00 N ATOM 535 NH2 ARG A 37 0.223 -15.822 11.482 1.00 0.00 N ATOM 0 H ARG A 37 -1.171 -10.016 5.746 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.903 -12.691 5.472 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -0.735 -11.316 7.395 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.367 -11.101 7.998 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.675 -13.532 8.149 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.102 -13.807 7.427 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.094 -12.485 9.368 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.681 -12.504 10.113 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.179 -15.181 9.529 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.444 -12.614 11.328 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.190 -13.731 12.476 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.217 -16.610 11.007 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.817 -15.984 12.295 1.00 0.00 H new ATOM 549 N GLU A 38 -4.350 -13.034 5.985 1.00 0.00 N ATOM 550 CA GLU A 38 -5.798 -13.206 5.999 1.00 0.00 C ATOM 551 C GLU A 38 -6.178 -14.583 6.537 1.00 0.00 C ATOM 552 O GLU A 38 -5.551 -15.588 6.201 1.00 0.00 O ATOM 553 CB GLU A 38 -6.369 -13.021 4.591 1.00 0.00 C ATOM 554 CG GLU A 38 -5.820 -14.011 3.577 1.00 0.00 C ATOM 555 CD GLU A 38 -6.406 -13.814 2.193 1.00 0.00 C ATOM 556 OE1 GLU A 38 -6.789 -12.671 1.868 1.00 0.00 O ATOM 557 OE2 GLU A 38 -6.481 -14.803 1.434 1.00 0.00 O ATOM 0 H GLU A 38 -3.821 -13.906 5.978 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.222 -12.448 6.658 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.454 -13.120 4.632 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.154 -12.008 4.251 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.736 -13.910 3.526 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.030 -15.026 3.915 1.00 0.00 H new ATOM 564 N LYS A 39 -7.208 -14.620 7.374 1.00 0.00 N ATOM 565 CA LYS A 39 -7.674 -15.872 7.960 1.00 0.00 C ATOM 566 C LYS A 39 -7.981 -16.899 6.875 1.00 0.00 C ATOM 567 O LYS A 39 -8.664 -16.596 5.897 1.00 0.00 O ATOM 568 CB LYS A 39 -8.920 -15.627 8.813 1.00 0.00 C ATOM 569 CG LYS A 39 -8.638 -14.868 10.098 1.00 0.00 C ATOM 570 CD LYS A 39 -9.763 -15.038 11.105 1.00 0.00 C ATOM 571 CE LYS A 39 -9.381 -14.482 12.468 1.00 0.00 C ATOM 572 NZ LYS A 39 -10.506 -14.570 13.439 1.00 0.00 N ATOM 0 H LYS A 39 -7.737 -13.797 7.663 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.879 -16.266 8.594 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -9.649 -15.070 8.225 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -9.375 -16.586 9.060 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -7.703 -15.222 10.533 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.505 -13.809 9.875 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -10.657 -14.531 10.742 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -10.012 -16.095 11.199 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.523 -15.030 12.856 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -9.073 -13.442 12.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -10.205 -14.181 14.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -11.317 -14.026 13.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -10.783 -15.565 13.560 1.00 0.00 H new ATOM 586 N SER A 40 -7.474 -18.114 7.056 1.00 0.00 N ATOM 587 CA SER A 40 -7.693 -19.185 6.090 1.00 0.00 C ATOM 588 C SER A 40 -8.939 -19.990 6.446 1.00 0.00 C ATOM 589 O SER A 40 -9.359 -20.027 7.602 1.00 0.00 O ATOM 590 CB SER A 40 -6.474 -20.108 6.036 1.00 0.00 C ATOM 591 OG SER A 40 -5.396 -19.489 5.355 1.00 0.00 O ATOM 0 H SER A 40 -6.909 -18.382 7.862 1.00 0.00 H new ATOM 0 HA SER A 40 -7.841 -18.733 5.109 1.00 0.00 H new ATOM 0 HB2 SER A 40 -6.167 -20.369 7.049 1.00 0.00 H new ATOM 0 HB3 SER A 40 -6.740 -21.038 5.533 1.00 0.00 H new ATOM 0 HG SER A 40 -4.629 -20.098 5.335 1.00 0.00 H new ATOM 597 N SER A 41 -9.526 -20.634 5.442 1.00 0.00 N ATOM 598 CA SER A 41 -10.727 -21.436 5.647 1.00 0.00 C ATOM 599 C SER A 41 -10.424 -22.922 5.474 1.00 0.00 C ATOM 600 O SER A 41 -11.240 -23.676 4.948 1.00 0.00 O ATOM 601 CB SER A 41 -11.823 -21.011 4.668 1.00 0.00 C ATOM 602 OG SER A 41 -11.485 -21.367 3.338 1.00 0.00 O ATOM 0 H SER A 41 -9.190 -20.616 4.479 1.00 0.00 H new ATOM 0 HA SER A 41 -11.075 -21.270 6.666 1.00 0.00 H new ATOM 0 HB2 SER A 41 -12.766 -21.482 4.946 1.00 0.00 H new ATOM 0 HB3 SER A 41 -11.974 -19.933 4.732 1.00 0.00 H new ATOM 0 HG SER A 41 -12.202 -21.086 2.732 1.00 0.00 H new ATOM 608 N GLY A 42 -9.242 -23.334 5.923 1.00 0.00 N ATOM 609 CA GLY A 42 -8.850 -24.727 5.809 1.00 0.00 C ATOM 610 C GLY A 42 -9.077 -25.499 7.094 1.00 0.00 C ATOM 611 O GLY A 42 -9.992 -26.316 7.199 1.00 0.00 O ATOM 0 H GLY A 42 -8.549 -22.728 6.363 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.414 -25.195 5.003 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.796 -24.784 5.536 1.00 0.00 H new ATOM 615 N PRO A 43 -8.227 -25.244 8.100 1.00 0.00 N ATOM 616 CA PRO A 43 -8.318 -25.912 9.401 1.00 0.00 C ATOM 617 C PRO A 43 -9.545 -25.472 10.194 1.00 0.00 C ATOM 618 O PRO A 43 -9.750 -25.905 11.328 1.00 0.00 O ATOM 619 CB PRO A 43 -7.036 -25.476 10.114 1.00 0.00 C ATOM 620 CG PRO A 43 -6.671 -24.179 9.478 1.00 0.00 C ATOM 621 CD PRO A 43 -7.113 -24.282 8.045 1.00 0.00 C ATOM 0 HA PRO A 43 -8.418 -26.993 9.298 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.199 -25.359 11.185 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.244 -26.214 9.991 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.164 -23.346 9.979 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.598 -24.001 9.544 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.434 -23.317 7.653 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.308 -24.636 7.401 1.00 0.00 H new ATOM 629 N SER A 44 -10.356 -24.610 9.590 1.00 0.00 N ATOM 630 CA SER A 44 -11.561 -24.109 10.242 1.00 0.00 C ATOM 631 C SER A 44 -11.209 -23.297 11.485 1.00 0.00 C ATOM 632 O SER A 44 -11.800 -23.482 12.548 1.00 0.00 O ATOM 633 CB SER A 44 -12.481 -25.271 10.622 1.00 0.00 C ATOM 634 OG SER A 44 -13.386 -25.569 9.572 1.00 0.00 O ATOM 0 H SER A 44 -10.201 -24.244 8.651 1.00 0.00 H new ATOM 0 HA SER A 44 -12.081 -23.458 9.539 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.883 -26.153 10.852 1.00 0.00 H new ATOM 0 HB3 SER A 44 -13.037 -25.019 11.525 1.00 0.00 H new ATOM 0 HG SER A 44 -13.962 -26.316 9.838 1.00 0.00 H new ATOM 640 N SER A 45 -10.240 -22.398 11.342 1.00 0.00 N ATOM 641 CA SER A 45 -9.806 -21.560 12.453 1.00 0.00 C ATOM 642 C SER A 45 -10.999 -20.891 13.128 1.00 0.00 C ATOM 643 O SER A 45 -11.885 -20.357 12.462 1.00 0.00 O ATOM 644 CB SER A 45 -8.821 -20.496 11.962 1.00 0.00 C ATOM 645 OG SER A 45 -7.537 -21.053 11.742 1.00 0.00 O ATOM 0 H SER A 45 -9.741 -22.232 10.468 1.00 0.00 H new ATOM 0 HA SER A 45 -9.308 -22.198 13.184 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.191 -20.052 11.038 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.752 -19.693 12.696 1.00 0.00 H new ATOM 0 HG SER A 45 -6.927 -20.354 11.427 1.00 0.00 H new ATOM 651 N GLY A 46 -11.014 -20.924 14.457 1.00 0.00 N ATOM 652 CA GLY A 46 -12.102 -20.318 15.202 1.00 0.00 C ATOM 653 C GLY A 46 -11.632 -19.197 16.108 1.00 0.00 C ATOM 654 O GLY A 46 -11.063 -18.226 15.612 1.00 0.00 O ATOM 0 H GLY A 46 -10.292 -21.360 15.031 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -12.844 -19.930 14.504 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.597 -21.082 15.801 1.00 0.00 H new TER 658 GLY A 46 HETATM 659 ZN ZN A 201 -3.931 -0.050 5.852 1.00 0.00 ZN