USER MOD reduce.3.24.130724 H: found=0, std=0, add=541, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 536 hydrogens (19 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: P 4 M3L H2 : P 4 M3L N : P 3 THR C :(H bumps) USER MOD NoAdj-H: P 4 M3L H : P 4 M3L N : P 3 THR C :(H bumps) USER MOD Set 1.1: A 42 CYS SG : rot 158:sc= -68.2! USER MOD Set 1.2: A 44 ASN : amide:sc= -15.8! C(o=-2.4e+02!,f=-4e+02!) USER MOD Set 1.3: A 47 CYS SG : rot -108:sc= -46.7! USER MOD Set 1.4: A 69 CYS SG : rot 155:sc= -64.6! USER MOD Set 1.5: A 73 CYS SG : rot -149:sc= -46.6! USER MOD Set 2.1: A 33 ASN : amide:sc= -6.52! C(o=-29!,f=-26!) USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= -1.08 USER MOD Set 2.3: A 39 MET CE :methyl 154:sc= -6.3! (180deg=-4.31!) USER MOD Set 2.4: A 53 HIS : no HD1:sc= -15.2! C(o=-29!,f=-33!) USER MOD Set 3.1: A 29 CYS SG : rot -125:sc= -36.3! USER MOD Set 3.2: A 31 CYS SG : rot 92:sc= -39.4! USER MOD Set 3.3: A 56 CYS SG : rot -110:sc= -41.1! USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 28 TYR OH : rot 86:sc= 0.953 USER MOD Single : A 35 SER OG : rot 66:sc= 0.225 USER MOD Single : A 54 TYR OH : rot 40:sc= -0.203 USER MOD Single : A 60 LYS NZ :NH3+ 158:sc= -0.109 (180deg=-0.632) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 79 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 81 SER OG : rot 180:sc= -0.308 USER MOD Single : A 82 LYS NZ :NH3+ -158:sc= -0.116 (180deg=-0.699) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : P 1 ALA N :NH3+ 164:sc= -1.48 (180deg=-1.56) USER MOD Single : P 3 THR OG1 : rot 180:sc= 0 USER MOD Single : P 5 GLN : amide:sc=-0.00797 X(o=-0.008,f=-0.36) USER MOD Single : P 6 THR OG1 : rot 172:sc= -0.589 USER MOD Single : P 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -7.482 17.567 2.752 1.00 25.00 N ATOM 2 CA GLN A 24 -6.060 17.554 2.428 1.00 25.00 C ATOM 3 C GLN A 24 -5.829 16.735 1.164 1.00 25.00 C ATOM 4 O GLN A 24 -6.596 15.818 0.865 1.00 25.00 O ATOM 5 CB GLN A 24 -5.263 16.959 3.591 1.00 50.00 C ATOM 6 CG GLN A 24 -5.440 17.844 4.830 1.00 50.00 C ATOM 7 CD GLN A 24 -4.685 17.256 6.018 1.00 50.00 C ATOM 8 OE1 GLN A 24 -4.419 16.054 6.058 1.00 50.00 O ATOM 9 NE2 GLN A 24 -4.321 18.040 6.996 1.00 50.00 N ATOM 0 HA GLN A 24 -5.723 18.576 2.258 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -5.606 15.946 3.801 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -4.208 16.890 3.327 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -5.075 18.850 4.621 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -6.499 17.933 5.072 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -4.542 19.035 6.961 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -3.815 17.658 7.795 1.00 50.00 H new ATOM 18 N GLU A 25 -4.783 17.077 0.415 1.00 50.00 N ATOM 19 CA GLU A 25 -4.486 16.368 -0.825 1.00 50.00 C ATOM 20 C GLU A 25 -2.997 16.051 -0.941 1.00 50.00 C ATOM 21 O GLU A 25 -2.175 16.941 -1.155 1.00 50.00 O ATOM 22 CB GLU A 25 -4.942 17.212 -2.019 1.00 50.00 C ATOM 23 CG GLU A 25 -6.474 17.278 -2.031 1.00 50.00 C ATOM 24 CD GLU A 25 -6.988 17.835 -3.360 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.178 18.294 -4.151 1.00 50.00 O ATOM 26 OE2 GLU A 25 -8.191 17.798 -3.565 1.00 50.00 O ATOM 0 H GLU A 25 -4.135 17.831 0.642 1.00 50.00 H new ATOM 0 HA GLU A 25 -5.027 15.422 -0.819 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.523 18.216 -1.952 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.577 16.776 -2.949 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -6.886 16.282 -1.866 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -6.821 17.906 -1.211 1.00 50.00 H new ATOM 33 N GLU A 26 -2.669 14.768 -0.796 1.00 12.50 N ATOM 34 CA GLU A 26 -1.284 14.309 -0.883 1.00 12.50 C ATOM 35 C GLU A 26 -1.225 12.937 -1.556 1.00 12.50 C ATOM 36 O GLU A 26 -1.896 11.999 -1.125 1.00 12.50 O ATOM 37 CB GLU A 26 -0.677 14.211 0.522 1.00 12.50 C ATOM 38 CG GLU A 26 -0.645 15.599 1.176 1.00 12.50 C ATOM 39 CD GLU A 26 0.142 15.558 2.488 1.00 50.00 C ATOM 40 OE1 GLU A 26 0.489 14.472 2.926 1.00 50.00 O ATOM 41 OE2 GLU A 26 0.386 16.619 3.038 1.00 50.00 O ATOM 0 H GLU A 26 -3.346 14.026 -0.617 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.716 15.026 -1.476 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -1.263 13.525 1.134 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.332 13.804 0.464 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -0.189 16.318 0.495 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -1.662 15.941 1.366 1.00 12.50 H new ATOM 48 N VAL A 27 -0.417 12.828 -2.612 1.00 12.50 N ATOM 49 CA VAL A 27 -0.272 11.565 -3.340 1.00 12.50 C ATOM 50 C VAL A 27 0.437 10.532 -2.467 1.00 12.50 C ATOM 51 O VAL A 27 1.127 10.894 -1.514 1.00 12.50 O ATOM 52 CB VAL A 27 0.523 11.802 -4.629 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.919 10.466 -5.268 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.338 12.596 -5.613 1.00 16.66 C ATOM 0 H VAL A 27 0.145 13.595 -2.981 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.261 11.184 -3.595 1.00 12.50 H new ATOM 0 HB VAL A 27 1.428 12.360 -4.388 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.483 10.653 -6.182 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.535 9.898 -4.571 1.00 16.66 H new ATOM 0 HG13 VAL A 27 0.021 9.896 -5.506 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.223 12.767 -6.532 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.243 12.033 -5.840 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.608 13.554 -5.169 1.00 16.66 H new ATOM 64 N TYR A 28 0.256 9.249 -2.788 1.00 12.50 N ATOM 65 CA TYR A 28 0.881 8.187 -2.006 1.00 12.50 C ATOM 66 C TYR A 28 1.232 6.970 -2.875 1.00 12.50 C ATOM 67 O TYR A 28 2.370 6.841 -3.334 1.00 12.50 O ATOM 68 CB TYR A 28 -0.060 7.762 -0.874 1.00 12.50 C ATOM 69 CG TYR A 28 -0.126 8.848 0.174 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.988 9.115 0.977 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.304 9.584 0.345 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.926 10.116 1.953 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.366 10.588 1.320 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.250 10.854 2.123 1.00 12.50 C ATOM 75 OH TYR A 28 -0.311 11.839 3.087 1.00 12.50 O ATOM 0 H TYR A 28 -0.310 8.926 -3.573 1.00 12.50 H new ATOM 0 HA TYR A 28 1.810 8.578 -1.592 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.056 7.567 -1.271 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.292 6.833 -0.426 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.897 8.548 0.843 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.165 9.378 -0.274 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.786 10.319 2.575 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.274 11.157 1.452 1.00 12.50 H new ATOM 0 HH TYR A 28 0.038 12.678 2.720 1.00 12.50 H new ATOM 85 N CYS A 29 0.260 6.073 -3.076 1.00 12.50 N ATOM 86 CA CYS A 29 0.486 4.856 -3.869 1.00 12.50 C ATOM 87 C CYS A 29 1.046 5.181 -5.250 1.00 12.50 C ATOM 88 O CYS A 29 0.846 6.281 -5.769 1.00 12.50 O ATOM 89 CB CYS A 29 -0.822 4.045 -3.968 1.00 12.50 C ATOM 90 SG CYS A 29 -1.522 4.050 -5.663 1.00 12.50 S ATOM 0 H CYS A 29 -0.685 6.164 -2.704 1.00 12.50 H new ATOM 0 HA CYS A 29 1.235 4.248 -3.361 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.633 3.017 -3.659 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.555 4.457 -3.274 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.752 4.469 -5.623 1.00 12.50 H new ATOM 95 N PHE A 30 1.767 4.214 -5.828 1.00 12.50 N ATOM 96 CA PHE A 30 2.382 4.387 -7.147 1.00 12.50 C ATOM 97 C PHE A 30 1.351 4.842 -8.182 1.00 12.50 C ATOM 98 O PHE A 30 1.698 5.171 -9.314 1.00 12.50 O ATOM 99 CB PHE A 30 3.021 3.068 -7.597 1.00 16.66 C ATOM 100 CG PHE A 30 4.107 2.671 -6.622 1.00 16.66 C ATOM 101 CD1 PHE A 30 5.301 3.405 -6.560 1.00 16.66 C ATOM 102 CD2 PHE A 30 3.922 1.568 -5.776 1.00 16.66 C ATOM 103 CE1 PHE A 30 6.304 3.036 -5.656 1.00 50.00 C ATOM 104 CE2 PHE A 30 4.927 1.201 -4.872 1.00 50.00 C ATOM 105 CZ PHE A 30 6.117 1.934 -4.811 1.00 50.00 C ATOM 0 H PHE A 30 1.939 3.303 -5.402 1.00 12.50 H new ATOM 0 HA PHE A 30 3.148 5.158 -7.068 1.00 12.50 H new ATOM 0 HB2 PHE A 30 2.264 2.286 -7.652 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.439 3.178 -8.598 1.00 16.66 H new ATOM 0 HD1 PHE A 30 5.446 4.255 -7.210 1.00 16.66 H new ATOM 0 HD2 PHE A 30 3.004 1.001 -5.822 1.00 16.66 H new ATOM 0 HE1 PHE A 30 7.223 3.601 -5.610 1.00 50.00 H new ATOM 0 HE2 PHE A 30 4.783 0.351 -4.221 1.00 50.00 H new ATOM 0 HZ PHE A 30 6.891 1.651 -4.113 1.00 50.00 H new ATOM 115 N CYS A 31 0.091 4.874 -7.767 1.00 12.50 N ATOM 116 CA CYS A 31 -0.998 5.309 -8.634 1.00 12.50 C ATOM 117 C CYS A 31 -0.880 6.808 -8.887 1.00 12.50 C ATOM 118 O CYS A 31 -1.529 7.357 -9.776 1.00 12.50 O ATOM 119 CB CYS A 31 -2.342 4.992 -7.975 1.00 12.50 C ATOM 120 SG CYS A 31 -2.047 4.106 -6.397 1.00 12.50 S ATOM 0 H CYS A 31 -0.204 4.602 -6.829 1.00 12.50 H new ATOM 0 HA CYS A 31 -0.938 4.780 -9.585 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -2.896 5.912 -7.791 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -2.952 4.381 -8.641 1.00 12.50 H new ATOM 0 HG CYS A 31 -1.979 4.965 -5.423 1.00 12.50 H new ATOM 125 N ARG A 32 -0.016 7.447 -8.094 1.00 12.50 N ATOM 126 CA ARG A 32 0.246 8.880 -8.212 1.00 12.50 C ATOM 127 C ARG A 32 -1.004 9.726 -7.960 1.00 12.50 C ATOM 128 O ARG A 32 -1.189 10.777 -8.578 1.00 12.50 O ATOM 129 CB ARG A 32 0.815 9.188 -9.603 1.00 12.50 C ATOM 130 CG ARG A 32 2.234 8.628 -9.707 1.00 12.50 C ATOM 131 CD ARG A 32 2.850 9.017 -11.047 1.00 50.00 C ATOM 132 NE ARG A 32 4.152 8.379 -11.181 1.00 50.00 N ATOM 133 CZ ARG A 32 4.821 8.376 -12.327 1.00 50.00 C ATOM 134 NH1 ARG A 32 4.340 8.984 -13.379 1.00 50.00 N ATOM 135 NH2 ARG A 32 5.970 7.764 -12.396 1.00 50.00 N ATOM 0 H ARG A 32 0.518 6.987 -7.357 1.00 12.50 H new ATOM 0 HA ARG A 32 0.973 9.144 -7.443 1.00 12.50 H new ATOM 0 HB2 ARG A 32 0.181 8.748 -10.373 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.824 10.264 -9.774 1.00 12.50 H new ATOM 0 HG2 ARG A 32 2.846 9.012 -8.891 1.00 12.50 H new ATOM 0 HG3 ARG A 32 2.214 7.543 -9.608 1.00 12.50 H new ATOM 0 HD2 ARG A 32 2.196 8.711 -11.864 1.00 50.00 H new ATOM 0 HD3 ARG A 32 2.954 10.100 -11.112 1.00 50.00 H new ATOM 0 HE ARG A 32 4.563 7.920 -10.368 1.00 50.00 H new ATOM 0 HH11 ARG A 32 3.443 9.466 -13.324 1.00 50.00 H new ATOM 0 HH12 ARG A 32 4.862 8.976 -14.256 1.00 50.00 H new ATOM 0 HH21 ARG A 32 6.347 7.293 -11.574 1.00 50.00 H new ATOM 0 HH22 ARG A 32 6.492 7.756 -13.272 1.00 50.00 H new ATOM 149 N ASN A 33 -1.845 9.288 -7.031 1.00 12.50 N ATOM 150 CA ASN A 33 -3.051 10.043 -6.693 1.00 12.50 C ATOM 151 C ASN A 33 -3.151 10.217 -5.181 1.00 12.50 C ATOM 152 O ASN A 33 -2.493 9.511 -4.418 1.00 12.50 O ATOM 153 CB ASN A 33 -4.314 9.363 -7.241 1.00 12.50 C ATOM 154 CG ASN A 33 -4.353 7.890 -6.866 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.774 7.059 -7.670 1.00 50.00 O ATOM 156 ND2 ASN A 33 -3.949 7.514 -5.689 1.00 50.00 N ATOM 0 H ASN A 33 -1.719 8.425 -6.502 1.00 12.50 H new ATOM 0 HA ASN A 33 -2.977 11.024 -7.161 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.199 9.864 -6.849 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.344 9.466 -8.326 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -3.980 6.528 -5.430 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -3.600 8.205 -5.025 1.00 50.00 H new ATOM 163 N VAL A 34 -3.955 11.192 -4.772 1.00 12.50 N ATOM 164 CA VAL A 34 -4.133 11.517 -3.358 1.00 12.50 C ATOM 165 C VAL A 34 -4.843 10.411 -2.579 1.00 12.50 C ATOM 166 O VAL A 34 -5.465 9.521 -3.158 1.00 12.50 O ATOM 167 CB VAL A 34 -4.937 12.813 -3.250 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.378 13.035 -1.806 1.00 12.50 C ATOM 169 CG2 VAL A 34 -4.070 13.986 -3.705 1.00 12.50 C ATOM 0 H VAL A 34 -4.500 11.777 -5.405 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.143 11.629 -2.917 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.820 12.741 -3.885 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.950 13.960 -1.738 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -5.999 12.200 -1.483 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.500 13.104 -1.164 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.641 14.911 -3.629 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -3.186 14.052 -3.071 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.764 13.832 -4.740 1.00 12.50 H new ATOM 179 N SER A 35 -4.745 10.501 -1.250 1.00 12.50 N ATOM 180 CA SER A 35 -5.375 9.536 -0.356 1.00 12.50 C ATOM 181 C SER A 35 -6.877 9.778 -0.273 1.00 12.50 C ATOM 182 O SER A 35 -7.333 10.621 0.501 1.00 12.50 O ATOM 183 CB SER A 35 -4.769 9.652 1.046 1.00 12.50 C ATOM 184 OG SER A 35 -5.665 9.087 1.998 1.00 12.50 O ATOM 0 H SER A 35 -4.230 11.240 -0.770 1.00 12.50 H new ATOM 0 HA SER A 35 -5.199 8.537 -0.754 1.00 12.50 H new ATOM 0 HB2 SER A 35 -3.809 9.136 1.083 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.578 10.698 1.286 1.00 12.50 H new ATOM 0 HG SER A 35 -5.737 8.122 1.846 1.00 12.50 H new ATOM 190 N TYR A 36 -7.649 9.033 -1.061 1.00 12.50 N ATOM 191 CA TYR A 36 -9.095 9.197 -1.039 1.00 12.50 C ATOM 192 C TYR A 36 -9.642 8.787 0.327 1.00 12.50 C ATOM 193 O TYR A 36 -10.081 9.630 1.113 1.00 12.50 O ATOM 194 CB TYR A 36 -9.784 8.364 -2.132 1.00 12.50 C ATOM 195 CG TYR A 36 -8.782 7.717 -3.068 1.00 12.50 C ATOM 196 CD1 TYR A 36 -7.984 8.502 -3.915 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.677 6.322 -3.110 1.00 12.50 C ATOM 198 CE1 TYR A 36 -7.081 7.888 -4.798 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.780 5.709 -3.998 1.00 12.50 C ATOM 200 CZ TYR A 36 -6.980 6.491 -4.840 1.00 12.50 C ATOM 201 OH TYR A 36 -6.101 5.881 -5.714 1.00 12.50 O ATOM 0 H TYR A 36 -7.304 8.325 -1.709 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.308 10.249 -1.231 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.397 7.592 -1.667 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.456 9.003 -2.705 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -8.065 9.579 -3.888 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -9.288 5.716 -2.457 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -6.464 8.493 -5.445 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.707 4.632 -4.032 1.00 12.50 H new ATOM 0 HH TYR A 36 -6.159 4.908 -5.610 1.00 12.50 H new ATOM 211 N GLY A 37 -9.611 7.485 0.607 1.00 16.66 N ATOM 212 CA GLY A 37 -10.105 6.977 1.880 1.00 16.66 C ATOM 213 C GLY A 37 -9.379 5.702 2.293 1.00 16.66 C ATOM 214 O GLY A 37 -8.329 5.760 2.935 1.00 16.66 O ATOM 0 H GLY A 37 -9.252 6.770 -0.026 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -9.975 7.737 2.651 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -11.174 6.780 1.804 1.00 16.66 H new ATOM 218 N PRO A 38 -9.923 4.562 1.945 1.00 12.50 N ATOM 219 CA PRO A 38 -9.326 3.234 2.286 1.00 12.50 C ATOM 220 C PRO A 38 -7.873 3.127 1.822 1.00 12.50 C ATOM 221 O PRO A 38 -7.605 2.942 0.635 1.00 12.50 O ATOM 222 CB PRO A 38 -10.217 2.229 1.547 1.00 50.00 C ATOM 223 CG PRO A 38 -11.503 2.935 1.284 1.00 50.00 C ATOM 224 CD PRO A 38 -11.176 4.420 1.188 1.00 50.00 C ATOM 0 HA PRO A 38 -9.294 3.062 3.362 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.752 1.906 0.616 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.379 1.335 2.149 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -11.958 2.579 0.360 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -12.218 2.747 2.085 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.053 4.735 0.152 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.971 5.031 1.615 1.00 50.00 H new ATOM 232 N MET A 39 -6.943 3.256 2.767 1.00 12.50 N ATOM 233 CA MET A 39 -5.520 3.182 2.442 1.00 12.50 C ATOM 234 C MET A 39 -4.765 2.314 3.446 1.00 12.50 C ATOM 235 O MET A 39 -5.312 1.899 4.468 1.00 12.50 O ATOM 236 CB MET A 39 -4.901 4.583 2.442 1.00 12.50 C ATOM 237 CG MET A 39 -5.543 5.447 1.352 1.00 12.50 C ATOM 238 SD MET A 39 -4.526 6.912 1.073 1.00 12.50 S ATOM 239 CE MET A 39 -3.106 6.091 0.314 1.00 12.50 C ATOM 0 H MET A 39 -7.146 3.411 3.754 1.00 12.50 H new ATOM 0 HA MET A 39 -5.436 2.735 1.451 1.00 12.50 H new ATOM 0 HB2 MET A 39 -5.042 5.050 3.416 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.826 4.513 2.275 1.00 12.50 H new ATOM 0 HG2 MET A 39 -5.639 4.876 0.429 1.00 12.50 H new ATOM 0 HG3 MET A 39 -6.549 5.741 1.651 1.00 12.50 H new ATOM 0 HE1 MET A 39 -2.583 6.794 -0.335 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.428 5.743 1.093 1.00 12.50 H new ATOM 0 HE3 MET A 39 -3.449 5.240 -0.274 1.00 12.50 H new ATOM 249 N VAL A 40 -3.497 2.057 3.132 1.00 12.50 N ATOM 250 CA VAL A 40 -2.634 1.246 3.984 1.00 12.50 C ATOM 251 C VAL A 40 -1.175 1.636 3.769 1.00 12.50 C ATOM 252 O VAL A 40 -0.831 2.226 2.748 1.00 12.50 O ATOM 253 CB VAL A 40 -2.817 -0.236 3.654 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.499 -0.467 2.172 1.00 12.50 C ATOM 255 CG2 VAL A 40 -1.877 -1.084 4.521 1.00 12.50 C ATOM 0 H VAL A 40 -3.043 2.402 2.287 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.905 1.420 5.025 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.847 -0.527 3.858 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.628 -1.522 1.932 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.173 0.130 1.558 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.469 -0.173 1.971 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -2.013 -2.138 4.281 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.844 -0.797 4.325 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.106 -0.920 5.574 1.00 12.50 H new ATOM 265 N ALA A 41 -0.322 1.304 4.734 1.00 12.50 N ATOM 266 CA ALA A 41 1.098 1.629 4.633 1.00 12.50 C ATOM 267 C ALA A 41 1.927 0.370 4.393 1.00 12.50 C ATOM 268 O ALA A 41 1.740 -0.642 5.065 1.00 12.50 O ATOM 269 CB ALA A 41 1.561 2.310 5.921 1.00 50.00 C ATOM 0 H ALA A 41 -0.586 0.814 5.589 1.00 12.50 H new ATOM 0 HA ALA A 41 1.240 2.303 3.788 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.621 2.552 5.844 1.00 50.00 H new ATOM 0 HB2 ALA A 41 0.990 3.226 6.074 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.403 1.639 6.765 1.00 50.00 H new ATOM 275 N CYS A 42 2.843 0.444 3.428 1.00 12.50 N ATOM 276 CA CYS A 42 3.702 -0.695 3.101 1.00 12.50 C ATOM 277 C CYS A 42 4.386 -1.240 4.355 1.00 12.50 C ATOM 278 O CYS A 42 5.365 -0.670 4.839 1.00 12.50 O ATOM 279 CB CYS A 42 4.776 -0.274 2.083 1.00 12.50 C ATOM 280 SG CYS A 42 5.038 -1.639 0.828 1.00 12.50 S ATOM 0 H CYS A 42 3.009 1.276 2.861 1.00 12.50 H new ATOM 0 HA CYS A 42 3.075 -1.476 2.672 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.471 0.642 1.578 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.712 -0.057 2.598 1.00 12.50 H new ATOM 0 HG CYS A 42 5.559 -1.140 -0.253 1.00 12.50 H new ATOM 285 N ASP A 43 3.869 -2.356 4.867 1.00 12.50 N ATOM 286 CA ASP A 43 4.446 -2.981 6.054 1.00 12.50 C ATOM 287 C ASP A 43 5.574 -3.918 5.641 1.00 12.50 C ATOM 288 O ASP A 43 5.691 -5.038 6.145 1.00 12.50 O ATOM 289 CB ASP A 43 3.372 -3.763 6.813 1.00 12.50 C ATOM 290 CG ASP A 43 3.815 -3.993 8.256 1.00 12.50 C ATOM 291 OD1 ASP A 43 4.460 -4.997 8.507 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.504 -3.159 9.092 1.00 12.50 O ATOM 0 H ASP A 43 3.059 -2.842 4.482 1.00 12.50 H new ATOM 0 HA ASP A 43 4.843 -2.204 6.708 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.431 -3.214 6.796 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.192 -4.720 6.322 1.00 12.50 H new ATOM 297 N ASN A 44 6.391 -3.450 4.706 1.00 12.50 N ATOM 298 CA ASN A 44 7.505 -4.242 4.200 1.00 12.50 C ATOM 299 C ASN A 44 8.828 -3.477 4.361 1.00 12.50 C ATOM 300 O ASN A 44 8.972 -2.356 3.868 1.00 12.50 O ATOM 301 CB ASN A 44 7.226 -4.593 2.730 1.00 12.50 C ATOM 302 CG ASN A 44 8.505 -4.658 1.903 1.00 12.50 C ATOM 303 OD1 ASN A 44 8.520 -4.209 0.760 1.00 12.50 O ATOM 304 ND2 ASN A 44 9.574 -5.204 2.400 1.00 12.50 N ATOM 0 H ASN A 44 6.303 -2.526 4.283 1.00 12.50 H new ATOM 0 HA ASN A 44 7.601 -5.164 4.773 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.712 -5.553 2.678 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.555 -3.849 2.301 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.425 -5.260 1.841 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.562 -5.577 3.349 1.00 12.50 H new ATOM 311 N PRO A 45 9.780 -4.065 5.051 1.00 12.50 N ATOM 312 CA PRO A 45 11.122 -3.446 5.308 1.00 12.50 C ATOM 313 C PRO A 45 11.711 -2.732 4.085 1.00 12.50 C ATOM 314 O PRO A 45 12.564 -1.855 4.222 1.00 12.50 O ATOM 315 CB PRO A 45 11.984 -4.640 5.711 1.00 25.00 C ATOM 316 CG PRO A 45 11.038 -5.601 6.350 1.00 25.00 C ATOM 317 CD PRO A 45 9.680 -5.399 5.672 1.00 25.00 C ATOM 0 HA PRO A 45 11.064 -2.663 6.064 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.473 -5.085 4.844 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.772 -4.342 6.403 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.385 -6.627 6.224 1.00 25.00 H new ATOM 0 HG3 PRO A 45 10.966 -5.418 7.422 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.488 -6.171 4.927 1.00 25.00 H new ATOM 0 HD3 PRO A 45 8.864 -5.442 6.394 1.00 25.00 H new ATOM 325 N ALA A 46 11.241 -3.106 2.900 1.00 12.50 N ATOM 326 CA ALA A 46 11.708 -2.492 1.661 1.00 12.50 C ATOM 327 C ALA A 46 10.683 -1.466 1.183 1.00 12.50 C ATOM 328 O ALA A 46 10.920 -0.264 1.285 1.00 12.50 O ATOM 329 CB ALA A 46 11.917 -3.566 0.592 1.00 50.00 C ATOM 0 H ALA A 46 10.536 -3.832 2.771 1.00 12.50 H new ATOM 0 HA ALA A 46 12.659 -1.990 1.842 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.265 -3.099 -0.329 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.660 -4.284 0.938 1.00 50.00 H new ATOM 0 HB3 ALA A 46 10.975 -4.081 0.404 1.00 50.00 H new ATOM 335 N CYS A 47 9.538 -1.963 0.692 1.00 12.50 N ATOM 336 CA CYS A 47 8.431 -1.114 0.218 1.00 12.50 C ATOM 337 C CYS A 47 8.887 0.335 -0.030 1.00 12.50 C ATOM 338 O CYS A 47 8.952 1.139 0.902 1.00 12.50 O ATOM 339 CB CYS A 47 7.327 -1.108 1.284 1.00 12.50 C ATOM 340 SG CYS A 47 5.830 -2.042 0.735 1.00 12.50 S ATOM 0 H CYS A 47 9.352 -2.963 0.612 1.00 12.50 H new ATOM 0 HA CYS A 47 8.069 -1.521 -0.726 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.710 -1.547 2.205 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.049 -0.079 1.512 1.00 12.50 H new ATOM 0 HG CYS A 47 4.869 -1.206 0.473 1.00 12.50 H new ATOM 345 N PRO A 48 9.207 0.677 -1.254 1.00 12.50 N ATOM 346 CA PRO A 48 9.676 2.052 -1.622 1.00 12.50 C ATOM 347 C PRO A 48 8.861 3.169 -0.961 1.00 12.50 C ATOM 348 O PRO A 48 9.390 4.247 -0.689 1.00 12.50 O ATOM 349 CB PRO A 48 9.518 2.085 -3.143 1.00 25.00 C ATOM 350 CG PRO A 48 9.670 0.666 -3.580 1.00 25.00 C ATOM 351 CD PRO A 48 9.158 -0.208 -2.429 1.00 25.00 C ATOM 0 HA PRO A 48 10.695 2.232 -1.281 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.545 2.484 -3.430 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.272 2.723 -3.604 1.00 25.00 H new ATOM 0 HG2 PRO A 48 9.101 0.479 -4.491 1.00 25.00 H new ATOM 0 HG3 PRO A 48 10.713 0.440 -3.803 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.145 -0.563 -2.618 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.784 -1.090 -2.290 1.00 25.00 H new ATOM 359 N PHE A 49 7.581 2.904 -0.701 1.00 12.50 N ATOM 360 CA PHE A 49 6.712 3.893 -0.065 1.00 12.50 C ATOM 361 C PHE A 49 6.065 3.282 1.177 1.00 12.50 C ATOM 362 O PHE A 49 6.351 2.137 1.523 1.00 12.50 O ATOM 363 CB PHE A 49 5.635 4.357 -1.055 1.00 50.00 C ATOM 364 CG PHE A 49 6.066 5.646 -1.713 1.00 50.00 C ATOM 365 CD1 PHE A 49 5.928 6.862 -1.034 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.599 5.624 -3.008 1.00 50.00 C ATOM 367 CE1 PHE A 49 6.323 8.056 -1.649 1.00 50.00 C ATOM 368 CE2 PHE A 49 6.993 6.817 -3.623 1.00 50.00 C ATOM 369 CZ PHE A 49 6.855 8.033 -2.943 1.00 50.00 C ATOM 0 H PHE A 49 7.125 2.018 -0.920 1.00 12.50 H new ATOM 0 HA PHE A 49 7.305 4.758 0.233 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.469 3.590 -1.811 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.688 4.502 -0.535 1.00 50.00 H new ATOM 0 HD1 PHE A 49 5.517 6.879 -0.036 1.00 50.00 H new ATOM 0 HD2 PHE A 49 6.706 4.686 -3.532 1.00 50.00 H new ATOM 0 HE1 PHE A 49 6.217 8.994 -1.125 1.00 50.00 H new ATOM 0 HE2 PHE A 49 7.403 6.800 -4.622 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.159 8.954 -3.418 1.00 50.00 H new ATOM 379 N GLU A 50 5.199 4.042 1.851 1.00 12.50 N ATOM 380 CA GLU A 50 4.540 3.534 3.055 1.00 12.50 C ATOM 381 C GLU A 50 3.098 4.035 3.155 1.00 12.50 C ATOM 382 O GLU A 50 2.574 4.217 4.251 1.00 12.50 O ATOM 383 CB GLU A 50 5.330 3.946 4.306 1.00 12.50 C ATOM 384 CG GLU A 50 6.290 2.814 4.698 1.00 12.50 C ATOM 385 CD GLU A 50 6.923 3.089 6.066 1.00 12.50 C ATOM 386 OE1 GLU A 50 6.859 4.222 6.518 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.466 2.159 6.639 1.00 12.50 O ATOM 0 H GLU A 50 4.941 4.994 1.590 1.00 12.50 H new ATOM 0 HA GLU A 50 4.515 2.446 2.989 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.889 4.861 4.111 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.646 4.159 5.128 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.751 1.867 4.725 1.00 12.50 H new ATOM 0 HG3 GLU A 50 7.071 2.715 3.944 1.00 12.50 H new ATOM 394 N TRP A 51 2.457 4.233 2.004 1.00 12.50 N ATOM 395 CA TRP A 51 1.066 4.687 1.966 1.00 12.50 C ATOM 396 C TRP A 51 0.464 4.390 0.592 1.00 12.50 C ATOM 397 O TRP A 51 0.979 4.834 -0.435 1.00 12.50 O ATOM 398 CB TRP A 51 0.976 6.187 2.272 1.00 12.50 C ATOM 399 CG TRP A 51 1.090 6.409 3.752 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.999 7.220 4.343 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.296 5.832 4.837 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.817 7.176 5.712 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.782 6.337 6.068 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.788 4.932 4.875 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.219 5.960 7.288 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.358 4.554 6.102 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.854 5.067 7.307 1.00 12.50 C ATOM 0 H TRP A 51 2.877 4.087 1.086 1.00 12.50 H new ATOM 0 HA TRP A 51 0.502 4.150 2.729 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.770 6.722 1.752 1.00 12.50 H new ATOM 0 HB3 TRP A 51 0.030 6.586 1.906 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.745 7.806 3.828 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.381 7.702 6.380 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.183 4.530 3.954 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.611 6.357 8.213 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.189 3.864 6.118 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.295 4.772 8.247 1.00 12.50 H new ATOM 418 N PHE A 52 -0.610 3.602 0.583 1.00 12.50 N ATOM 419 CA PHE A 52 -1.267 3.208 -0.664 1.00 12.50 C ATOM 420 C PHE A 52 -2.771 3.073 -0.447 1.00 12.50 C ATOM 421 O PHE A 52 -3.213 2.804 0.666 1.00 12.50 O ATOM 422 CB PHE A 52 -0.693 1.868 -1.153 1.00 12.50 C ATOM 423 CG PHE A 52 0.818 1.932 -1.140 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.502 1.983 0.080 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.535 1.952 -2.342 1.00 12.50 C ATOM 426 CE1 PHE A 52 2.895 2.058 0.099 1.00 12.50 C ATOM 427 CE2 PHE A 52 2.932 2.024 -2.319 1.00 12.50 C ATOM 428 CZ PHE A 52 3.610 2.076 -1.097 1.00 12.50 C ATOM 0 H PHE A 52 -1.044 3.223 1.425 1.00 12.50 H new ATOM 0 HA PHE A 52 -1.085 3.976 -1.416 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.039 1.057 -0.512 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.050 1.653 -2.160 1.00 12.50 H new ATOM 0 HD1 PHE A 52 0.950 1.964 1.008 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.011 1.912 -3.285 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.420 2.102 1.042 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.487 2.039 -3.245 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.689 2.130 -1.080 1.00 12.50 H new ATOM 438 N HIS A 53 -3.553 3.263 -1.511 1.00 12.50 N ATOM 439 CA HIS A 53 -5.008 3.159 -1.399 1.00 12.50 C ATOM 440 C HIS A 53 -5.496 1.792 -1.826 1.00 12.50 C ATOM 441 O HIS A 53 -4.811 1.066 -2.538 1.00 12.50 O ATOM 442 CB HIS A 53 -5.728 4.198 -2.270 1.00 12.50 C ATOM 443 CG HIS A 53 -4.882 5.419 -2.472 1.00 12.50 C ATOM 444 ND1 HIS A 53 -3.609 5.355 -3.003 1.00 12.50 N ATOM 445 CD2 HIS A 53 -5.129 6.743 -2.251 1.00 12.50 C ATOM 446 CE1 HIS A 53 -3.140 6.612 -3.089 1.00 12.50 C ATOM 447 NE2 HIS A 53 -4.028 7.499 -2.642 1.00 12.50 N ATOM 0 H HIS A 53 -3.210 3.486 -2.445 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.238 3.336 -0.348 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -5.973 3.758 -3.237 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.670 4.479 -1.800 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -6.042 7.144 -1.835 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -2.164 6.871 -3.473 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -3.923 8.513 -2.596 1.00 12.50 H new ATOM 456 N TYR A 54 -6.712 1.470 -1.402 1.00 12.50 N ATOM 457 CA TYR A 54 -7.324 0.205 -1.761 1.00 12.50 C ATOM 458 C TYR A 54 -7.801 0.292 -3.200 1.00 12.50 C ATOM 459 O TYR A 54 -7.986 -0.722 -3.874 1.00 12.50 O ATOM 460 CB TYR A 54 -8.472 -0.109 -0.801 1.00 12.50 C ATOM 461 CG TYR A 54 -7.927 -0.210 0.615 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.544 -0.101 0.856 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.799 -0.416 1.686 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.048 -0.193 2.155 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.297 -0.507 2.991 1.00 12.50 C ATOM 466 CZ TYR A 54 -6.922 -0.397 3.224 1.00 50.00 C ATOM 467 OH TYR A 54 -6.427 -0.492 4.509 1.00 50.00 O ATOM 0 H TYR A 54 -7.289 2.068 -0.811 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.602 -0.608 -1.680 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -9.232 0.671 -0.856 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.954 -1.044 -1.085 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.865 0.055 0.031 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.861 -0.505 1.508 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -4.987 -0.106 2.335 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -8.973 -0.662 3.819 1.00 12.50 H new ATOM 0 HH TYR A 54 -5.708 0.163 4.632 1.00 50.00 H new ATOM 477 N GLY A 55 -7.936 1.531 -3.675 1.00 12.50 N ATOM 478 CA GLY A 55 -8.314 1.784 -5.057 1.00 12.50 C ATOM 479 C GLY A 55 -7.044 1.704 -5.893 1.00 12.50 C ATOM 480 O GLY A 55 -7.058 1.286 -7.052 1.00 12.50 O ATOM 0 H GLY A 55 -7.788 2.373 -3.118 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -9.045 1.050 -5.396 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.778 2.765 -5.155 1.00 12.50 H new ATOM 484 N CYS A 56 -5.938 2.079 -5.246 1.00 12.50 N ATOM 485 CA CYS A 56 -4.615 2.029 -5.854 1.00 12.50 C ATOM 486 C CYS A 56 -4.208 0.568 -6.019 1.00 12.50 C ATOM 487 O CYS A 56 -3.759 0.149 -7.086 1.00 12.50 O ATOM 488 CB CYS A 56 -3.609 2.732 -4.924 1.00 12.50 C ATOM 489 SG CYS A 56 -2.405 3.733 -5.876 1.00 12.50 S ATOM 0 H CYS A 56 -5.939 2.425 -4.286 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.628 2.525 -6.824 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.145 3.373 -4.224 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.077 1.988 -4.331 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.232 3.176 -5.814 1.00 12.50 H new ATOM 494 N VAL A 57 -4.375 -0.194 -4.940 1.00 12.50 N ATOM 495 CA VAL A 57 -4.026 -1.610 -4.933 1.00 12.50 C ATOM 496 C VAL A 57 -5.288 -2.469 -4.993 1.00 12.50 C ATOM 497 O VAL A 57 -6.202 -2.179 -5.770 1.00 12.50 O ATOM 498 CB VAL A 57 -3.235 -1.926 -3.663 1.00 12.50 C ATOM 499 CG1 VAL A 57 -2.065 -0.949 -3.525 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.152 -1.791 -2.447 1.00 12.50 C ATOM 0 H VAL A 57 -4.752 0.149 -4.056 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.416 -1.835 -5.808 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.850 -2.944 -3.723 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.505 -1.178 -2.619 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.409 -1.042 -4.391 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.447 0.070 -3.467 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.590 -2.016 -1.541 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.536 -0.772 -2.392 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -4.985 -2.488 -2.540 1.00 12.50 H new ATOM 510 N GLY A 58 -5.331 -3.532 -4.179 1.00 12.50 N ATOM 511 CA GLY A 58 -6.490 -4.420 -4.165 1.00 12.50 C ATOM 512 C GLY A 58 -6.702 -5.078 -2.801 1.00 12.50 C ATOM 513 O GLY A 58 -6.013 -6.037 -2.453 1.00 12.50 O ATOM 0 H GLY A 58 -4.586 -3.792 -3.532 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.382 -3.854 -4.435 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -6.362 -5.193 -4.923 1.00 12.50 H new ATOM 517 N LEU A 59 -7.689 -4.573 -2.051 1.00 12.50 N ATOM 518 CA LEU A 59 -8.026 -5.130 -0.741 1.00 12.50 C ATOM 519 C LEU A 59 -9.161 -4.355 -0.073 1.00 12.50 C ATOM 520 O LEU A 59 -9.037 -3.175 0.233 1.00 12.50 O ATOM 521 CB LEU A 59 -6.816 -5.202 0.221 1.00 12.50 C ATOM 522 CG LEU A 59 -5.776 -4.065 0.046 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.345 -2.798 -0.597 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.246 -3.685 1.426 1.00 12.50 C ATOM 0 H LEU A 59 -8.266 -3.780 -2.331 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.353 -6.151 -0.939 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.184 -5.184 1.247 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.314 -6.159 0.080 1.00 12.50 H new ATOM 0 HG LEU A 59 -5.002 -4.448 -0.619 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.557 -2.050 -0.685 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -6.733 -3.035 -1.588 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.151 -2.405 0.024 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.512 -2.886 1.326 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -6.071 -3.344 2.051 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.776 -4.554 1.887 1.00 12.50 H new ATOM 536 N LYS A 60 -10.272 -5.040 0.169 1.00 12.50 N ATOM 537 CA LYS A 60 -11.409 -4.407 0.822 1.00 12.50 C ATOM 538 C LYS A 60 -11.155 -4.347 2.321 1.00 12.50 C ATOM 539 O LYS A 60 -11.341 -5.338 3.026 1.00 12.50 O ATOM 540 CB LYS A 60 -12.686 -5.199 0.538 1.00 50.00 C ATOM 541 CG LYS A 60 -12.971 -5.187 -0.968 1.00 50.00 C ATOM 542 CD LYS A 60 -14.227 -6.014 -1.258 1.00 50.00 C ATOM 543 CE LYS A 60 -14.456 -6.092 -2.770 1.00 50.00 C ATOM 544 NZ LYS A 60 -13.322 -6.816 -3.411 1.00 50.00 N ATOM 0 H LYS A 60 -10.409 -6.021 -0.074 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.534 -3.396 0.434 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.576 -6.225 0.890 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -13.525 -4.764 1.081 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -13.109 -4.163 -1.314 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -12.120 -5.596 -1.513 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -14.117 -7.017 -0.845 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -15.092 -5.562 -0.772 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -15.394 -6.606 -2.980 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -14.542 -5.089 -3.187 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -13.627 -7.194 -4.330 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -12.527 -6.160 -3.553 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -13.019 -7.599 -2.798 1.00 50.00 H new ATOM 558 N GLN A 61 -10.704 -3.180 2.789 1.00 12.50 N ATOM 559 CA GLN A 61 -10.394 -2.982 4.206 1.00 12.50 C ATOM 560 C GLN A 61 -9.109 -3.720 4.580 1.00 12.50 C ATOM 561 O GLN A 61 -8.854 -4.826 4.099 1.00 12.50 O ATOM 562 CB GLN A 61 -11.549 -3.462 5.091 1.00 25.00 C ATOM 563 CG GLN A 61 -12.837 -2.732 4.696 1.00 25.00 C ATOM 564 CD GLN A 61 -13.992 -3.188 5.586 1.00 50.00 C ATOM 565 OE1 GLN A 61 -13.946 -4.276 6.161 1.00 50.00 O ATOM 566 NE2 GLN A 61 -15.031 -2.413 5.735 1.00 50.00 N ATOM 0 H GLN A 61 -10.546 -2.358 2.206 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.251 -1.914 4.373 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.681 -4.538 4.982 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.319 -3.274 6.140 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -12.698 -1.655 4.791 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -13.072 -2.932 3.651 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -15.068 -1.512 5.258 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -15.806 -2.708 6.328 1.00 50.00 H new ATOM 575 N ALA A 62 -8.302 -3.098 5.438 1.00 12.50 N ATOM 576 CA ALA A 62 -7.041 -3.702 5.868 1.00 12.50 C ATOM 577 C ALA A 62 -7.302 -4.991 6.649 1.00 12.50 C ATOM 578 O ALA A 62 -7.945 -4.964 7.699 1.00 12.50 O ATOM 579 CB ALA A 62 -6.260 -2.724 6.751 1.00 50.00 C ATOM 0 H ALA A 62 -8.496 -2.184 5.847 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.455 -3.936 4.979 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.323 -3.185 7.065 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -6.046 -1.816 6.187 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.854 -2.474 7.630 1.00 50.00 H new ATOM 585 N PRO A 63 -6.814 -6.109 6.163 1.00 16.66 N ATOM 586 CA PRO A 63 -6.999 -7.427 6.840 1.00 16.66 C ATOM 587 C PRO A 63 -6.616 -7.370 8.318 1.00 16.66 C ATOM 588 O PRO A 63 -5.801 -6.540 8.724 1.00 16.66 O ATOM 589 CB PRO A 63 -6.064 -8.367 6.073 1.00 16.66 C ATOM 590 CG PRO A 63 -5.896 -7.750 4.726 1.00 16.66 C ATOM 591 CD PRO A 63 -6.039 -6.239 4.917 1.00 16.66 C ATOM 0 HA PRO A 63 -8.040 -7.751 6.826 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -5.105 -8.467 6.581 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -6.490 -9.367 5.996 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -4.921 -7.997 4.306 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -6.647 -8.126 4.031 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -5.067 -5.753 4.999 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -6.556 -5.777 4.076 1.00 16.66 H new ATOM 599 N LYS A 64 -7.214 -8.254 9.113 1.00 25.00 N ATOM 600 CA LYS A 64 -6.934 -8.300 10.548 1.00 25.00 C ATOM 601 C LYS A 64 -5.429 -8.280 10.810 1.00 25.00 C ATOM 602 O LYS A 64 -4.964 -7.649 11.760 1.00 25.00 O ATOM 603 CB LYS A 64 -7.541 -9.569 11.157 1.00 25.00 C ATOM 604 CG LYS A 64 -9.060 -9.569 10.949 1.00 25.00 C ATOM 605 CD LYS A 64 -9.654 -10.871 11.498 1.00 25.00 C ATOM 606 CE LYS A 64 -9.904 -10.732 13.004 1.00 25.00 C ATOM 607 NZ LYS A 64 -11.246 -10.126 13.229 1.00 25.00 N ATOM 0 H LYS A 64 -7.892 -8.945 8.791 1.00 25.00 H new ATOM 0 HA LYS A 64 -7.381 -7.420 11.011 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -7.101 -10.452 10.694 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -7.310 -9.619 12.221 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -9.506 -8.712 11.454 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -9.292 -9.470 9.889 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -10.588 -11.101 10.985 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -8.973 -11.701 11.308 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -9.849 -11.709 13.485 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -9.131 -10.110 13.456 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -11.417 -10.031 14.250 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -11.282 -9.187 12.783 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -11.977 -10.736 12.811 1.00 25.00 H new ATOM 621 N GLY A 65 -4.675 -8.973 9.958 1.00 25.00 N ATOM 622 CA GLY A 65 -3.222 -9.031 10.101 1.00 25.00 C ATOM 623 C GLY A 65 -2.564 -7.800 9.485 1.00 25.00 C ATOM 624 O GLY A 65 -2.793 -6.675 9.930 1.00 25.00 O ATOM 0 H GLY A 65 -5.044 -9.499 9.166 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.959 -9.099 11.157 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.841 -9.931 9.619 1.00 25.00 H new ATOM 628 N LYS A 66 -1.746 -8.022 8.457 1.00 12.50 N ATOM 629 CA LYS A 66 -1.058 -6.924 7.782 1.00 12.50 C ATOM 630 C LYS A 66 -1.210 -7.034 6.267 1.00 12.50 C ATOM 631 O LYS A 66 -1.287 -8.135 5.718 1.00 12.50 O ATOM 632 CB LYS A 66 0.437 -6.942 8.113 1.00 12.50 C ATOM 633 CG LYS A 66 0.656 -6.923 9.628 1.00 12.50 C ATOM 634 CD LYS A 66 2.114 -6.547 9.908 1.00 12.50 C ATOM 635 CE LYS A 66 2.416 -6.659 11.402 1.00 12.50 C ATOM 636 NZ LYS A 66 3.727 -6.008 11.685 1.00 12.50 N ATOM 0 H LYS A 66 -1.545 -8.946 8.076 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.509 -5.995 8.131 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.899 -7.832 7.685 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.925 -6.080 7.659 1.00 12.50 H new ATOM 0 HG2 LYS A 66 -0.016 -6.205 10.098 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.429 -7.900 10.055 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.779 -7.202 9.346 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.306 -5.530 9.567 1.00 12.50 H new ATOM 0 HE2 LYS A 66 1.626 -6.182 11.982 1.00 12.50 H new ATOM 0 HE3 LYS A 66 2.444 -7.706 11.703 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 3.939 -6.081 12.701 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 4.475 -6.483 11.141 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 3.683 -5.006 11.411 1.00 12.50 H new ATOM 650 N TRP A 67 -1.212 -5.882 5.602 1.00 99.99 N ATOM 651 CA TRP A 67 -1.305 -5.836 4.148 1.00 99.99 C ATOM 652 C TRP A 67 0.008 -5.298 3.597 1.00 99.99 C ATOM 653 O TRP A 67 0.789 -4.687 4.330 1.00 99.99 O ATOM 654 CB TRP A 67 -2.474 -4.943 3.711 1.00 99.99 C ATOM 655 CG TRP A 67 -2.308 -4.536 2.276 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.734 -3.386 1.863 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.698 -5.254 1.067 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.759 -3.341 0.482 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.337 -4.472 -0.056 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.325 -6.491 0.835 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.588 -4.899 -1.361 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.578 -6.925 -0.478 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.208 -6.132 -1.573 1.00 99.99 C ATOM 0 H TRP A 67 -1.150 -4.967 6.049 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.487 -6.838 3.759 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.416 -5.476 3.839 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.521 -4.057 4.345 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.322 -2.624 2.508 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.394 -2.566 -0.072 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.614 -7.111 1.670 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.305 -4.281 -2.200 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -4.061 -7.877 -0.644 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.402 -6.474 -2.579 1.00 99.99 H new ATOM 674 N TYR A 68 0.253 -5.528 2.317 1.00 99.99 N ATOM 675 CA TYR A 68 1.481 -5.057 1.702 1.00 99.99 C ATOM 676 C TYR A 68 1.184 -3.992 0.667 1.00 99.99 C ATOM 677 O TYR A 68 0.392 -4.202 -0.249 1.00 99.99 O ATOM 678 CB TYR A 68 2.227 -6.226 1.076 1.00 99.99 C ATOM 679 CG TYR A 68 2.940 -6.974 2.178 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.099 -6.436 2.753 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.435 -8.197 2.634 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.753 -7.125 3.783 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.088 -8.883 3.664 1.00 99.99 C ATOM 684 CZ TYR A 68 4.247 -8.348 4.237 1.00 99.99 C ATOM 685 OH TYR A 68 4.890 -9.025 5.253 1.00 99.99 O ATOM 0 H TYR A 68 -0.375 -6.032 1.691 1.00 99.99 H new ATOM 0 HA TYR A 68 2.112 -4.611 2.470 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.532 -6.886 0.556 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.942 -5.868 0.335 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.488 -5.491 2.403 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.541 -8.611 2.191 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.647 -6.712 4.226 1.00 99.99 H new ATOM 0 HE2 TYR A 68 2.697 -9.826 4.017 1.00 99.99 H new ATOM 0 HH TYR A 68 4.408 -9.856 5.449 1.00 99.99 H new ATOM 695 N CYS A 69 1.822 -2.843 0.856 1.00 99.99 N ATOM 696 CA CYS A 69 1.652 -1.684 -0.014 1.00 99.99 C ATOM 697 C CYS A 69 1.289 -2.049 -1.454 1.00 99.99 C ATOM 698 O CYS A 69 0.567 -1.307 -2.116 1.00 99.99 O ATOM 699 CB CYS A 69 2.929 -0.849 -0.004 1.00 99.99 C ATOM 700 SG CYS A 69 4.392 -1.862 0.483 1.00 99.99 S ATOM 0 H CYS A 69 2.477 -2.688 1.623 1.00 99.99 H new ATOM 0 HA CYS A 69 0.812 -1.114 0.383 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.094 -0.421 -0.993 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.815 -0.015 0.689 1.00 99.99 H new ATOM 0 HG CYS A 69 5.471 -1.334 -0.015 1.00 99.99 H new ATOM 705 N SER A 70 1.786 -3.180 -1.932 1.00 99.99 N ATOM 706 CA SER A 70 1.501 -3.618 -3.293 1.00 99.99 C ATOM 707 C SER A 70 1.883 -5.081 -3.455 1.00 99.99 C ATOM 708 O SER A 70 2.665 -5.613 -2.663 1.00 99.99 O ATOM 709 CB SER A 70 2.292 -2.761 -4.289 1.00 99.99 C ATOM 710 OG SER A 70 1.831 -3.022 -5.608 1.00 99.99 O ATOM 0 H SER A 70 2.387 -3.810 -1.401 1.00 99.99 H new ATOM 0 HA SER A 70 0.435 -3.504 -3.490 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.171 -1.704 -4.052 1.00 99.99 H new ATOM 0 HB3 SER A 70 3.356 -2.985 -4.213 1.00 99.99 H new ATOM 0 HG SER A 70 2.335 -2.474 -6.245 1.00 99.99 H new ATOM 716 N LYS A 71 1.335 -5.733 -4.482 1.00 99.99 N ATOM 717 CA LYS A 71 1.646 -7.138 -4.724 1.00 99.99 C ATOM 718 C LYS A 71 3.154 -7.348 -4.635 1.00 99.99 C ATOM 719 O LYS A 71 3.626 -8.418 -4.252 1.00 99.99 O ATOM 720 CB LYS A 71 1.126 -7.575 -6.099 1.00 99.99 C ATOM 721 CG LYS A 71 1.983 -6.954 -7.207 1.00 99.99 C ATOM 722 CD LYS A 71 1.424 -7.362 -8.574 1.00 99.99 C ATOM 723 CE LYS A 71 2.456 -7.068 -9.667 1.00 99.99 C ATOM 724 NZ LYS A 71 2.648 -8.283 -10.508 1.00 99.99 N ATOM 0 H LYS A 71 0.684 -5.317 -5.148 1.00 99.99 H new ATOM 0 HA LYS A 71 1.154 -7.747 -3.966 1.00 99.99 H new ATOM 0 HB2 LYS A 71 1.149 -8.662 -6.177 1.00 99.99 H new ATOM 0 HB3 LYS A 71 0.087 -7.269 -6.218 1.00 99.99 H new ATOM 0 HG2 LYS A 71 1.987 -5.868 -7.113 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.017 -7.286 -7.111 1.00 99.99 H new ATOM 0 HD2 LYS A 71 1.175 -8.423 -8.573 1.00 99.99 H new ATOM 0 HD3 LYS A 71 0.501 -6.818 -8.777 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.120 -6.235 -10.284 1.00 99.99 H new ATOM 0 HE3 LYS A 71 3.403 -6.770 -9.217 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 3.349 -8.084 -11.250 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 2.986 -9.067 -9.914 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 1.743 -8.547 -10.948 1.00 99.99 H new ATOM 738 N ASP A 72 3.899 -6.292 -4.966 1.00 99.99 N ATOM 739 CA ASP A 72 5.352 -6.329 -4.897 1.00 99.99 C ATOM 740 C ASP A 72 5.797 -6.016 -3.473 1.00 99.99 C ATOM 741 O ASP A 72 6.566 -6.764 -2.879 1.00 99.99 O ATOM 742 CB ASP A 72 5.951 -5.303 -5.866 1.00 99.99 C ATOM 743 CG ASP A 72 5.680 -5.714 -7.314 1.00 99.99 C ATOM 744 OD1 ASP A 72 5.609 -6.904 -7.571 1.00 99.99 O ATOM 745 OD2 ASP A 72 5.550 -4.830 -8.145 1.00 99.99 O ATOM 0 H ASP A 72 3.515 -5.402 -5.284 1.00 99.99 H new ATOM 0 HA ASP A 72 5.701 -7.323 -5.178 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.522 -4.319 -5.674 1.00 99.99 H new ATOM 0 HB3 ASP A 72 7.025 -5.221 -5.700 1.00 99.99 H new ATOM 750 N CYS A 73 5.280 -4.911 -2.928 1.00 12.50 N ATOM 751 CA CYS A 73 5.594 -4.498 -1.556 1.00 12.50 C ATOM 752 C CYS A 73 5.657 -5.732 -0.643 1.00 12.50 C ATOM 753 O CYS A 73 6.404 -5.754 0.332 1.00 12.50 O ATOM 754 CB CYS A 73 4.502 -3.531 -1.077 1.00 12.50 C ATOM 755 SG CYS A 73 5.145 -2.267 0.130 1.00 12.50 S ATOM 0 H CYS A 73 4.641 -4.285 -3.417 1.00 12.50 H new ATOM 0 HA CYS A 73 6.563 -4.000 -1.524 1.00 12.50 H new ATOM 0 HB2 CYS A 73 4.071 -3.020 -1.938 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.698 -4.099 -0.609 1.00 12.50 H new ATOM 0 HG CYS A 73 4.197 -1.933 0.955 1.00 12.50 H new ATOM 760 N LYS A 74 4.883 -6.767 -0.992 1.00 12.50 N ATOM 761 CA LYS A 74 4.873 -8.012 -0.222 1.00 12.50 C ATOM 762 C LYS A 74 6.091 -8.857 -0.585 1.00 12.50 C ATOM 763 O LYS A 74 6.836 -9.301 0.289 1.00 12.50 O ATOM 764 CB LYS A 74 3.598 -8.817 -0.518 1.00 16.66 C ATOM 765 CG LYS A 74 3.632 -10.145 0.250 1.00 16.66 C ATOM 766 CD LYS A 74 2.280 -10.854 0.120 1.00 50.00 C ATOM 767 CE LYS A 74 2.304 -12.167 0.911 1.00 50.00 C ATOM 768 NZ LYS A 74 2.023 -13.307 -0.007 1.00 50.00 N ATOM 0 H LYS A 74 4.259 -6.765 -1.799 1.00 12.50 H new ATOM 0 HA LYS A 74 4.901 -7.760 0.838 1.00 12.50 H new ATOM 0 HB2 LYS A 74 2.718 -8.242 -0.229 1.00 16.66 H new ATOM 0 HB3 LYS A 74 3.517 -9.007 -1.588 1.00 16.66 H new ATOM 0 HG2 LYS A 74 4.426 -10.781 -0.141 1.00 16.66 H new ATOM 0 HG3 LYS A 74 3.858 -9.962 1.301 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.484 -10.209 0.492 1.00 50.00 H new ATOM 0 HD3 LYS A 74 2.064 -11.055 -0.929 1.00 50.00 H new ATOM 0 HE2 LYS A 74 3.276 -12.300 1.386 1.00 50.00 H new ATOM 0 HE3 LYS A 74 1.561 -12.137 1.708 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 2.039 -14.197 0.530 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 1.086 -13.181 -0.440 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 2.747 -13.339 -0.753 1.00 50.00 H new ATOM 782 N GLU A 75 6.276 -9.075 -1.883 1.00 12.50 N ATOM 783 CA GLU A 75 7.397 -9.868 -2.375 1.00 12.50 C ATOM 784 C GLU A 75 8.726 -9.181 -2.071 1.00 12.50 C ATOM 785 O GLU A 75 9.697 -9.838 -1.695 1.00 12.50 O ATOM 786 CB GLU A 75 7.259 -10.078 -3.886 1.00 50.00 C ATOM 787 CG GLU A 75 5.956 -10.829 -4.186 1.00 50.00 C ATOM 788 CD GLU A 75 5.991 -12.223 -3.558 1.00 50.00 C ATOM 789 OE1 GLU A 75 7.013 -12.880 -3.670 1.00 50.00 O ATOM 790 OE2 GLU A 75 4.991 -12.613 -2.974 1.00 50.00 O ATOM 0 H GLU A 75 5.663 -8.713 -2.614 1.00 12.50 H new ATOM 0 HA GLU A 75 7.384 -10.833 -1.868 1.00 12.50 H new ATOM 0 HB2 GLU A 75 7.262 -9.116 -4.398 1.00 50.00 H new ATOM 0 HB3 GLU A 75 8.111 -10.643 -4.264 1.00 50.00 H new ATOM 0 HG2 GLU A 75 5.107 -10.268 -3.796 1.00 50.00 H new ATOM 0 HG3 GLU A 75 5.816 -10.912 -5.264 1.00 50.00 H new ATOM 797 N ILE A 76 8.762 -7.858 -2.227 1.00 16.66 N ATOM 798 CA ILE A 76 9.982 -7.101 -1.956 1.00 16.66 C ATOM 799 C ILE A 76 10.448 -7.370 -0.525 1.00 16.66 C ATOM 800 O ILE A 76 11.647 -7.370 -0.243 1.00 16.66 O ATOM 801 CB ILE A 76 9.738 -5.596 -2.157 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.136 -5.347 -3.549 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.067 -4.841 -2.056 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.487 -3.959 -3.590 1.00 50.00 C ATOM 0 H ILE A 76 7.970 -7.294 -2.536 1.00 16.66 H new ATOM 0 HA ILE A 76 10.757 -7.421 -2.653 1.00 16.66 H new ATOM 0 HB ILE A 76 9.050 -5.245 -1.388 1.00 50.00 H new ATOM 0 HG12 ILE A 76 9.913 -5.418 -4.310 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.395 -6.113 -3.778 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.891 -3.775 -2.199 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.506 -5.008 -1.073 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.750 -5.202 -2.825 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.061 -3.786 -4.578 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.698 -3.904 -2.840 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.240 -3.199 -3.381 1.00 50.00 H new ATOM 816 N ALA A 77 9.489 -7.620 0.367 1.00 50.00 N ATOM 817 CA ALA A 77 9.809 -7.912 1.761 1.00 50.00 C ATOM 818 C ALA A 77 10.526 -9.250 1.860 1.00 50.00 C ATOM 819 O ALA A 77 11.557 -9.365 2.522 1.00 50.00 O ATOM 820 CB ALA A 77 8.527 -7.947 2.602 1.00 50.00 C ATOM 0 H ALA A 77 8.492 -7.626 0.150 1.00 50.00 H new ATOM 0 HA ALA A 77 10.462 -7.127 2.143 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.779 -8.166 3.640 1.00 50.00 H new ATOM 0 HB2 ALA A 77 8.028 -6.979 2.546 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.862 -8.721 2.219 1.00 50.00 H new ATOM 826 N ASN A 78 9.978 -10.257 1.184 1.00 50.00 N ATOM 827 CA ASN A 78 10.581 -11.584 1.189 1.00 50.00 C ATOM 828 C ASN A 78 11.977 -11.521 0.579 1.00 50.00 C ATOM 829 O ASN A 78 12.927 -12.077 1.128 1.00 50.00 O ATOM 830 CB ASN A 78 9.715 -12.560 0.389 1.00 50.00 C ATOM 831 CG ASN A 78 8.343 -12.714 1.042 1.00 50.00 C ATOM 832 OD1 ASN A 78 8.163 -12.362 2.209 1.00 50.00 O ATOM 833 ND2 ASN A 78 7.358 -13.223 0.353 1.00 50.00 N ATOM 0 H ASN A 78 9.125 -10.179 0.631 1.00 50.00 H new ATOM 0 HA ASN A 78 10.652 -11.933 2.219 1.00 50.00 H new ATOM 0 HB2 ASN A 78 9.600 -12.200 -0.633 1.00 50.00 H new ATOM 0 HB3 ASN A 78 10.208 -13.530 0.331 1.00 50.00 H new ATOM 0 HD21 ASN A 78 6.438 -13.330 0.781 1.00 50.00 H new ATOM 0 HD22 ASN A 78 7.508 -13.514 -0.613 1.00 50.00 H new ATOM 840 N GLN A 79 12.082 -10.830 -0.559 1.00 25.00 N ATOM 841 CA GLN A 79 13.357 -10.679 -1.261 1.00 25.00 C ATOM 842 C GLN A 79 13.902 -12.038 -1.689 1.00 25.00 C ATOM 843 O GLN A 79 13.874 -12.381 -2.872 1.00 25.00 O ATOM 844 CB GLN A 79 14.376 -9.962 -0.366 1.00 25.00 C ATOM 845 CG GLN A 79 15.644 -9.660 -1.172 1.00 25.00 C ATOM 846 CD GLN A 79 16.667 -8.938 -0.297 1.00 50.00 C ATOM 847 OE1 GLN A 79 16.351 -8.520 0.818 1.00 50.00 O ATOM 848 NE2 GLN A 79 17.881 -8.764 -0.741 1.00 50.00 N ATOM 0 H GLN A 79 11.296 -10.365 -1.014 1.00 25.00 H new ATOM 0 HA GLN A 79 13.186 -10.078 -2.154 1.00 25.00 H new ATOM 0 HB2 GLN A 79 13.949 -9.036 0.020 1.00 25.00 H new ATOM 0 HB3 GLN A 79 14.620 -10.584 0.495 1.00 25.00 H new ATOM 0 HG2 GLN A 79 16.071 -10.588 -1.553 1.00 25.00 H new ATOM 0 HG3 GLN A 79 15.396 -9.045 -2.037 1.00 25.00 H new ATOM 0 HE21 GLN A 79 18.141 -9.111 -1.664 1.00 50.00 H new ATOM 0 HE22 GLN A 79 18.570 -8.281 -0.165 1.00 50.00 H new ATOM 857 N ARG A 80 14.389 -12.808 -0.719 1.00 25.00 N ATOM 858 CA ARG A 80 14.932 -14.132 -0.998 1.00 25.00 C ATOM 859 C ARG A 80 13.957 -14.935 -1.857 1.00 25.00 C ATOM 860 O ARG A 80 14.302 -15.359 -2.960 1.00 25.00 O ATOM 861 CB ARG A 80 15.200 -14.870 0.319 1.00 50.00 C ATOM 862 CG ARG A 80 16.222 -14.080 1.148 1.00 50.00 C ATOM 863 CD ARG A 80 16.489 -14.807 2.469 1.00 50.00 C ATOM 864 NE ARG A 80 17.317 -15.988 2.239 1.00 50.00 N ATOM 865 CZ ARG A 80 17.945 -16.602 3.240 1.00 50.00 C ATOM 866 NH1 ARG A 80 17.833 -16.152 4.461 1.00 50.00 N ATOM 867 NH2 ARG A 80 18.676 -17.656 3.000 1.00 50.00 N ATOM 0 H ARG A 80 14.418 -12.538 0.264 1.00 25.00 H new ATOM 0 HA ARG A 80 15.868 -14.021 -1.545 1.00 25.00 H new ATOM 0 HB2 ARG A 80 14.272 -14.985 0.879 1.00 50.00 H new ATOM 0 HB3 ARG A 80 15.577 -15.873 0.117 1.00 50.00 H new ATOM 0 HG2 ARG A 80 17.151 -13.970 0.588 1.00 50.00 H new ATOM 0 HG3 ARG A 80 15.847 -13.076 1.344 1.00 50.00 H new ATOM 0 HD2 ARG A 80 16.988 -14.135 3.167 1.00 50.00 H new ATOM 0 HD3 ARG A 80 15.545 -15.100 2.928 1.00 50.00 H new ATOM 0 HE ARG A 80 17.416 -16.350 1.291 1.00 50.00 H new ATOM 0 HH11 ARG A 80 17.263 -15.328 4.650 1.00 50.00 H new ATOM 0 HH12 ARG A 80 18.316 -16.625 5.225 1.00 50.00 H new ATOM 0 HH21 ARG A 80 18.766 -18.008 2.047 1.00 50.00 H new ATOM 0 HH22 ARG A 80 19.158 -18.128 3.765 1.00 50.00 H new ATOM 881 N SER A 81 12.737 -15.120 -1.347 1.00 25.00 N ATOM 882 CA SER A 81 11.699 -15.858 -2.071 1.00 25.00 C ATOM 883 C SER A 81 10.547 -16.218 -1.132 1.00 25.00 C ATOM 884 O SER A 81 9.590 -15.457 -0.988 1.00 25.00 O ATOM 885 CB SER A 81 12.274 -17.138 -2.690 1.00 50.00 C ATOM 886 OG SER A 81 11.208 -18.006 -3.057 1.00 50.00 O ATOM 0 H SER A 81 12.444 -14.769 -0.435 1.00 25.00 H new ATOM 0 HA SER A 81 11.325 -15.217 -2.869 1.00 25.00 H new ATOM 0 HB2 SER A 81 12.876 -16.893 -3.565 1.00 50.00 H new ATOM 0 HB3 SER A 81 12.933 -17.635 -1.978 1.00 50.00 H new ATOM 0 HG SER A 81 11.574 -18.824 -3.454 1.00 50.00 H new ATOM 892 N LYS A 82 10.648 -17.388 -0.504 1.00 50.00 N ATOM 893 CA LYS A 82 9.613 -17.853 0.414 1.00 50.00 C ATOM 894 C LYS A 82 9.645 -17.056 1.715 1.00 50.00 C ATOM 895 O LYS A 82 10.717 -16.734 2.230 1.00 50.00 O ATOM 896 CB LYS A 82 9.824 -19.340 0.714 1.00 50.00 C ATOM 897 CG LYS A 82 8.621 -19.891 1.485 1.00 50.00 C ATOM 898 CD LYS A 82 8.876 -21.356 1.855 1.00 50.00 C ATOM 899 CE LYS A 82 7.606 -21.965 2.456 1.00 50.00 C ATOM 900 NZ LYS A 82 7.051 -21.045 3.489 1.00 50.00 N ATOM 0 H LYS A 82 11.434 -18.029 -0.614 1.00 50.00 H new ATOM 0 HA LYS A 82 8.640 -17.707 -0.056 1.00 50.00 H new ATOM 0 HB2 LYS A 82 9.955 -19.893 -0.216 1.00 50.00 H new ATOM 0 HB3 LYS A 82 10.735 -19.477 1.297 1.00 50.00 H new ATOM 0 HG2 LYS A 82 8.453 -19.302 2.386 1.00 50.00 H new ATOM 0 HG3 LYS A 82 7.719 -19.810 0.878 1.00 50.00 H new ATOM 0 HD2 LYS A 82 9.177 -21.917 0.970 1.00 50.00 H new ATOM 0 HD3 LYS A 82 9.696 -21.423 2.569 1.00 50.00 H new ATOM 0 HE2 LYS A 82 6.867 -22.137 1.673 1.00 50.00 H new ATOM 0 HE3 LYS A 82 7.831 -22.934 2.901 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 6.444 -21.581 4.141 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 7.831 -20.609 4.021 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 6.490 -20.302 3.026 1.00 50.00 H new ATOM 914 N SER A 83 8.461 -16.744 2.240 1.00 50.00 N ATOM 915 CA SER A 83 8.359 -15.987 3.485 1.00 50.00 C ATOM 916 C SER A 83 8.980 -16.766 4.643 1.00 50.00 C ATOM 917 O SER A 83 9.657 -16.151 5.450 1.00 0.00 O ATOM 918 CB SER A 83 6.890 -15.690 3.796 1.00 50.00 C ATOM 919 OG SER A 83 6.199 -16.913 4.020 1.00 50.00 O ATOM 0 H SER A 83 7.565 -17.002 1.826 1.00 50.00 H new ATOM 0 HA SER A 83 8.902 -15.050 3.363 1.00 50.00 H new ATOM 0 HB2 SER A 83 6.815 -15.051 4.675 1.00 50.00 H new ATOM 0 HB3 SER A 83 6.434 -15.148 2.968 1.00 50.00 H new ATOM 0 HG SER A 83 5.258 -16.725 4.221 1.00 50.00 H new TER 925 SER A 83 ATOM 926 N ALA P 1 -0.487 -3.810 9.291 1.00 0.00 N ATOM 927 CA ALA P 1 0.117 -2.652 8.573 1.00 0.00 C ATOM 928 C ALA P 1 -0.591 -1.364 8.984 1.00 0.00 C ATOM 929 O ALA P 1 -1.805 -1.354 9.191 1.00 0.00 O ATOM 930 CB ALA P 1 -0.030 -2.867 7.063 1.00 0.00 C ATOM 0 H1 ALA P 1 -0.203 -4.695 8.824 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.157 -3.818 10.277 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.524 -3.727 9.274 1.00 0.00 H new ATOM 0 HA ALA P 1 1.173 -2.572 8.830 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.410 -2.023 6.531 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.482 -3.785 6.775 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -1.087 -2.946 6.808 1.00 0.00 H new ATOM 938 N ARG P 2 0.173 -0.274 9.088 1.00 0.00 N ATOM 939 CA ARG P 2 -0.402 1.021 9.457 1.00 0.00 C ATOM 940 C ARG P 2 -1.374 1.456 8.364 1.00 0.00 C ATOM 941 O ARG P 2 -0.956 1.768 7.250 1.00 0.00 O ATOM 942 CB ARG P 2 0.701 2.084 9.627 1.00 0.00 C ATOM 943 CG ARG P 2 2.051 1.422 9.951 1.00 0.00 C ATOM 944 CD ARG P 2 2.861 1.239 8.663 1.00 0.00 C ATOM 945 NE ARG P 2 4.211 0.764 8.965 1.00 0.00 N ATOM 946 CZ ARG P 2 5.274 1.566 8.880 1.00 0.00 C ATOM 947 NH1 ARG P 2 5.135 2.823 8.558 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.464 1.089 9.128 1.00 0.00 N ATOM 0 H ARG P 2 1.180 -0.261 8.924 1.00 0.00 H new ATOM 0 HA ARG P 2 -0.925 0.921 10.408 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.789 2.673 8.714 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.428 2.774 10.426 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.608 2.037 10.658 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.888 0.456 10.429 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.357 0.527 8.009 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.915 2.185 8.124 1.00 0.00 H new ATOM 0 HE ARG P 2 4.343 -0.207 9.248 1.00 0.00 H new ATOM 0 HH11 ARG P 2 4.207 3.201 8.368 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.954 3.427 8.496 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.577 0.108 9.385 1.00 0.00 H new ATOM 0 HH22 ARG P 2 7.281 1.697 9.065 1.00 0.00 H new ATOM 962 N THR P 3 -2.671 1.435 8.665 1.00 0.00 N ATOM 963 CA THR P 3 -3.671 1.791 7.660 1.00 0.00 C ATOM 964 C THR P 3 -4.497 3.013 8.043 1.00 0.00 C ATOM 965 O THR P 3 -4.692 3.319 9.221 1.00 0.00 O ATOM 966 CB THR P 3 -4.619 0.609 7.428 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.456 0.444 8.566 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.813 -0.672 7.197 1.00 0.00 C ATOM 0 H THR P 3 -3.049 1.181 9.578 1.00 0.00 H new ATOM 0 HA THR P 3 -3.121 2.036 6.751 1.00 0.00 H new ATOM 0 HB THR P 3 -5.231 0.809 6.548 1.00 0.00 H new ATOM 0 HG1 THR P 3 -6.064 -0.310 8.418 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.495 -1.506 7.033 1.00 0.00 H new ATOM 0 HG22 THR P 3 -3.175 -0.548 6.322 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.194 -0.875 8.071 1.00 0.00 H new HETATM 976 N M3L P 4 -5.010 3.672 7.009 1.00 0.00 N HETATM 977 CA M3L P 4 -5.865 4.839 7.161 1.00 0.00 C HETATM 978 CB M3L P 4 -5.051 6.141 6.953 1.00 0.00 C HETATM 979 CG M3L P 4 -5.427 6.833 5.628 1.00 0.00 C HETATM 980 CD M3L P 4 -5.020 8.316 5.645 1.00 0.00 C HETATM 981 CE M3L P 4 -3.553 8.491 6.087 1.00 0.00 C HETATM 982 NZ M3L P 4 -2.645 8.625 4.898 1.00 0.00 N HETATM 983 C M3L P 4 -7.005 4.710 6.152 1.00 0.00 C HETATM 984 O M3L P 4 -6.771 4.683 4.944 1.00 0.00 O HETATM 985 CM1 M3L P 4 -2.762 7.411 4.033 1.00 0.00 C HETATM 986 CM2 M3L P 4 -1.237 8.752 5.380 1.00 0.00 C HETATM 987 CM3 M3L P 4 -3.002 9.845 4.103 1.00 0.00 C HETATM 0 HM33 M3L P 4 -4.032 9.764 3.756 1.00 0.00 H new HETATM 0 HM32 M3L P 4 -2.899 10.731 4.730 1.00 0.00 H new HETATM 0 HM31 M3L P 4 -2.335 9.928 3.245 1.00 0.00 H new HETATM 0 HM23 M3L P 4 -1.148 9.634 6.014 1.00 0.00 H new HETATM 0 HM22 M3L P 4 -0.967 7.865 5.953 1.00 0.00 H new HETATM 0 HM21 M3L P 4 -0.567 8.850 4.526 1.00 0.00 H new HETATM 0 HM13 M3L P 4 -2.478 6.528 4.605 1.00 0.00 H new HETATM 0 HM12 M3L P 4 -3.791 7.306 3.690 1.00 0.00 H new HETATM 0 HM11 M3L P 4 -2.102 7.513 3.172 1.00 0.00 H new HETATM 0 HG3 M3L P 4 -4.935 6.327 4.797 1.00 0.00 H new HETATM 0 HG2 M3L P 4 -6.501 6.749 5.462 1.00 0.00 H new HETATM 0 HE3 M3L P 4 -3.463 9.374 6.719 1.00 0.00 H new HETATM 0 HE2 M3L P 4 -3.246 7.636 6.689 1.00 0.00 H new HETATM 0 HD3 M3L P 4 -5.156 8.744 4.652 1.00 0.00 H new HETATM 0 HD2 M3L P 4 -5.674 8.867 6.321 1.00 0.00 H new HETATM 0 HB3 M3L P 4 -5.232 6.822 7.785 1.00 0.00 H new HETATM 0 HB2 M3L P 4 -3.986 5.910 6.955 1.00 0.00 H new HETATM 0 HA M3L P 4 -6.276 4.891 8.169 1.00 0.00 H new ATOM 1007 N GLN P 5 -8.232 4.583 6.648 1.00 0.00 N ATOM 1008 CA GLN P 5 -9.383 4.415 5.765 1.00 0.00 C ATOM 1009 C GLN P 5 -10.455 5.463 6.046 1.00 0.00 C ATOM 1010 O GLN P 5 -10.621 5.908 7.182 1.00 0.00 O ATOM 1011 CB GLN P 5 -9.971 3.008 5.934 1.00 0.00 C ATOM 1012 CG GLN P 5 -10.327 2.758 7.404 1.00 0.00 C ATOM 1013 CD GLN P 5 -10.608 1.274 7.629 1.00 0.00 C ATOM 1014 OE1 GLN P 5 -9.832 0.421 7.198 1.00 0.00 O ATOM 1015 NE2 GLN P 5 -11.679 0.913 8.284 1.00 0.00 N ATOM 0 H GLN P 5 -8.454 4.593 7.643 1.00 0.00 H new ATOM 0 HA GLN P 5 -9.043 4.546 4.738 1.00 0.00 H new ATOM 0 HB2 GLN P 5 -10.860 2.900 5.313 1.00 0.00 H new ATOM 0 HB3 GLN P 5 -9.253 2.262 5.594 1.00 0.00 H new ATOM 0 HG2 GLN P 5 -9.508 3.083 8.045 1.00 0.00 H new ATOM 0 HG3 GLN P 5 -11.201 3.348 7.680 1.00 0.00 H new ATOM 0 HE21 GLN P 5 -12.321 1.620 8.641 1.00 0.00 H new ATOM 0 HE22 GLN P 5 -11.873 -0.076 8.439 1.00 0.00 H new ATOM 1024 N THR P 6 -11.179 5.850 4.994 1.00 0.00 N ATOM 1025 CA THR P 6 -12.239 6.846 5.121 1.00 0.00 C ATOM 1026 C THR P 6 -13.569 6.286 4.619 1.00 0.00 C ATOM 1027 O THR P 6 -14.469 6.010 5.412 1.00 0.00 O ATOM 1028 CB THR P 6 -11.872 8.107 4.329 1.00 0.00 C ATOM 1029 OG1 THR P 6 -10.566 8.531 4.698 1.00 0.00 O ATOM 1030 CG2 THR P 6 -12.874 9.222 4.631 1.00 0.00 C ATOM 0 H THR P 6 -11.050 5.489 4.049 1.00 0.00 H new ATOM 0 HA THR P 6 -12.346 7.102 6.175 1.00 0.00 H new ATOM 0 HB THR P 6 -11.898 7.882 3.263 1.00 0.00 H new ATOM 0 HG1 THR P 6 -10.278 9.256 4.105 1.00 0.00 H new ATOM 0 HG21 THR P 6 -12.607 10.114 4.065 1.00 0.00 H new ATOM 0 HG22 THR P 6 -13.875 8.898 4.347 1.00 0.00 H new ATOM 0 HG23 THR P 6 -12.855 9.449 5.697 1.00 0.00 H new ATOM 1038 N ALA P 7 -13.694 6.128 3.298 1.00 0.00 N ATOM 1039 CA ALA P 7 -14.932 5.607 2.718 1.00 0.00 C ATOM 1040 C ALA P 7 -14.686 4.972 1.350 1.00 0.00 C ATOM 1041 O ALA P 7 -13.933 5.503 0.532 1.00 0.00 O ATOM 1042 CB ALA P 7 -15.952 6.740 2.574 1.00 0.00 C ATOM 0 H ALA P 7 -12.965 6.350 2.620 1.00 0.00 H new ATOM 0 HA ALA P 7 -15.317 4.838 3.388 1.00 0.00 H new ATOM 0 HB1 ALA P 7 -16.873 6.348 2.142 1.00 0.00 H new ATOM 0 HB2 ALA P 7 -16.164 7.165 3.555 1.00 0.00 H new ATOM 0 HB3 ALA P 7 -15.546 7.514 1.923 1.00 0.00 H new ATOM 1048 N ARG P 8 -15.343 3.836 1.110 1.00 0.00 N ATOM 1049 CA ARG P 8 -15.212 3.124 -0.160 1.00 0.00 C ATOM 1050 C ARG P 8 -16.531 3.176 -0.932 1.00 0.00 C ATOM 1051 O ARG P 8 -17.605 3.255 -0.334 1.00 0.00 O ATOM 1052 CB ARG P 8 -14.824 1.664 0.098 1.00 0.00 C ATOM 1053 CG ARG P 8 -14.188 1.065 -1.161 1.00 0.00 C ATOM 1054 CD ARG P 8 -13.835 -0.404 -0.906 1.00 0.00 C ATOM 1055 NE ARG P 8 -13.152 -0.970 -2.066 1.00 0.00 N ATOM 1056 CZ ARG P 8 -13.829 -1.373 -3.140 1.00 0.00 C ATOM 1057 NH1 ARG P 8 -15.129 -1.258 -3.182 1.00 0.00 N ATOM 1058 NH2 ARG P 8 -13.189 -1.883 -4.157 1.00 0.00 N ATOM 0 H ARG P 8 -15.971 3.390 1.779 1.00 0.00 H new ATOM 0 HA ARG P 8 -14.434 3.605 -0.753 1.00 0.00 H new ATOM 0 HB2 ARG P 8 -14.125 1.606 0.932 1.00 0.00 H new ATOM 0 HB3 ARG P 8 -15.706 1.088 0.380 1.00 0.00 H new ATOM 0 HG2 ARG P 8 -14.877 1.144 -2.002 1.00 0.00 H new ATOM 0 HG3 ARG P 8 -13.292 1.624 -1.430 1.00 0.00 H new ATOM 0 HD2 ARG P 8 -13.198 -0.484 -0.025 1.00 0.00 H new ATOM 0 HD3 ARG P 8 -14.742 -0.972 -0.696 1.00 0.00 H new ATOM 0 HE ARG P 8 -12.136 -1.059 -2.054 1.00 0.00 H new ATOM 0 HH11 ARG P 8 -15.631 -0.858 -2.390 1.00 0.00 H new ATOM 0 HH12 ARG P 8 -15.642 -1.568 -4.007 1.00 0.00 H new ATOM 0 HH21 ARG P 8 -12.173 -1.972 -4.128 1.00 0.00 H new ATOM 0 HH22 ARG P 8 -13.705 -2.193 -4.981 1.00 0.00 H new ATOM 1072 N LYS P 9 -16.440 3.136 -2.262 1.00 0.00 N ATOM 1073 CA LYS P 9 -17.629 3.183 -3.116 1.00 0.00 C ATOM 1074 C LYS P 9 -18.452 4.447 -2.842 1.00 0.00 C ATOM 1075 O LYS P 9 -19.604 4.479 -3.241 1.00 0.00 O ATOM 1076 CB LYS P 9 -18.497 1.937 -2.887 1.00 0.00 C ATOM 1077 CG LYS P 9 -17.703 0.680 -3.254 1.00 0.00 C ATOM 1078 CD LYS P 9 -18.653 -0.519 -3.361 1.00 0.00 C ATOM 1079 CE LYS P 9 -19.193 -0.876 -1.973 1.00 0.00 C ATOM 1080 NZ LYS P 9 -19.795 -2.240 -2.010 1.00 0.00 N ATOM 0 H LYS P 9 -15.558 3.071 -2.771 1.00 0.00 H new ATOM 0 HA LYS P 9 -17.298 3.205 -4.154 1.00 0.00 H new ATOM 0 HB2 LYS P 9 -18.812 1.888 -1.845 1.00 0.00 H new ATOM 0 HB3 LYS P 9 -19.402 1.996 -3.491 1.00 0.00 H new ATOM 0 HG2 LYS P 9 -17.183 0.830 -4.200 1.00 0.00 H new ATOM 0 HG3 LYS P 9 -16.941 0.486 -2.499 1.00 0.00 H new ATOM 0 HD2 LYS P 9 -19.478 -0.283 -4.033 1.00 0.00 H new ATOM 0 HD3 LYS P 9 -18.129 -1.374 -3.789 1.00 0.00 H new ATOM 0 HE2 LYS P 9 -18.389 -0.842 -1.238 1.00 0.00 H new ATOM 0 HE3 LYS P 9 -19.940 -0.145 -1.663 1.00 0.00 H new ATOM 0 HZ1 LYS P 9 -20.162 -2.483 -1.068 1.00 0.00 H new ATOM 0 HZ2 LYS P 9 -20.573 -2.257 -2.700 1.00 0.00 H new ATOM 0 HZ3 LYS P 9 -19.070 -2.932 -2.288 1.00 0.00 H new TER 1094 LYS P 9 HETATM 1095 ZN ZN A 201 5.301 -1.162 -0.461 1.00 12.50 ZN HETATM 1096 ZN ZN A 401 -2.819 4.886 -5.516 1.00 12.50 ZN