USER MOD reduce.3.24.130724 H: found=0, std=0, add=541, rem=0, adj=20 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 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 68 TYR OH : rot 30:sc= -0.525 USER MOD Set 2.1: A 42 CYS SG : rot 133:sc= -69.1! USER MOD Set 2.2: A 44 ASN : amide:sc= -13.5! C(o=-2.4e+02!,f=-4e+02!) USER MOD Set 2.3: A 47 CYS SG : rot -119:sc= -48.1! USER MOD Set 2.4: A 69 CYS SG : rot 154:sc= -62.8! USER MOD Set 2.5: A 73 CYS SG : rot -157:sc= -47.3! USER MOD Set 3.1: A 33 ASN : amide:sc= -7.38! C(o=-35!,f=-32!) USER MOD Set 3.2: A 36 TYR OH : rot -156:sc= -4.4! USER MOD Set 3.3: A 53 HIS : no HD1:sc= -23.3! C(o=-35!,f=-34!) USER MOD Set 4.1: A 29 CYS SG : rot -139:sc= -36.8! USER MOD Set 4.2: A 31 CYS SG : rot 118:sc= -40.4! USER MOD Set 4.3: A 56 CYS SG : rot -113:sc= -39.7! USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 28 TYR OH : rot 77:sc= 1.18 USER MOD Single : A 35 SER OG : rot -71:sc= -1.2! USER MOD Single : A 39 MET CE :methyl 178:sc= -4.75! (180deg=-4.88!) USER MOD Single : A 54 TYR OH : rot 81:sc= -0.465 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-1!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=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+ -165:sc= 0 (180deg=-0.3) USER MOD Single : A 78 ASN : amide:sc= -0.0189 K(o=-0.019,f=-2.1!) USER MOD Single : A 79 GLN : amide:sc= -0.4 K(o=-0.4,f=-1.7) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot -61:sc= 1.27 USER MOD Single : P 1 ALA N :NH3+ -158:sc= -0.22 (180deg=-1.3) USER MOD Single : P 3 THR OG1 : rot 140:sc= 0 USER MOD Single : P 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 6 THR OG1 : rot -170:sc= -0.139 USER MOD Single : P 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -7.856 17.279 3.141 1.00 25.00 N ATOM 2 CA GLN A 24 -6.429 17.031 2.956 1.00 25.00 C ATOM 3 C GLN A 24 -6.203 16.322 1.625 1.00 25.00 C ATOM 4 O GLN A 24 -6.975 15.439 1.247 1.00 25.00 O ATOM 5 CB GLN A 24 -5.888 16.172 4.105 1.00 50.00 C ATOM 6 CG GLN A 24 -5.970 16.963 5.416 1.00 50.00 C ATOM 7 CD GLN A 24 -5.460 16.118 6.582 1.00 50.00 C ATOM 8 OE1 GLN A 24 -5.421 14.890 6.495 1.00 50.00 O ATOM 9 NE2 GLN A 24 -5.068 16.710 7.677 1.00 50.00 N ATOM 0 HA GLN A 24 -5.899 17.983 2.952 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -6.464 15.250 4.187 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -4.856 15.886 3.904 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -5.380 17.876 5.335 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -7.001 17.265 5.602 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -5.101 17.727 7.747 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -4.728 16.156 8.463 1.00 50.00 H new ATOM 18 N GLU A 25 -5.154 16.724 0.911 1.00 50.00 N ATOM 19 CA GLU A 25 -4.848 16.129 -0.387 1.00 50.00 C ATOM 20 C GLU A 25 -3.356 15.842 -0.513 1.00 50.00 C ATOM 21 O GLU A 25 -2.553 16.757 -0.696 1.00 50.00 O ATOM 22 CB GLU A 25 -5.289 17.079 -1.507 1.00 50.00 C ATOM 23 CG GLU A 25 -6.821 17.112 -1.584 1.00 50.00 C ATOM 24 CD GLU A 25 -7.393 18.053 -0.522 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.763 19.060 -0.241 1.00 50.00 O ATOM 26 OE2 GLU A 25 -8.456 17.750 -0.004 1.00 50.00 O ATOM 0 H GLU A 25 -4.506 17.454 1.207 1.00 50.00 H new ATOM 0 HA GLU A 25 -5.389 15.187 -0.472 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.903 18.081 -1.320 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.874 16.750 -2.460 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -7.134 17.440 -2.575 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -7.220 16.108 -1.440 1.00 50.00 H new ATOM 33 N GLU A 26 -2.994 14.563 -0.415 1.00 12.50 N ATOM 34 CA GLU A 26 -1.593 14.157 -0.521 1.00 12.50 C ATOM 35 C GLU A 26 -1.475 12.833 -1.271 1.00 12.50 C ATOM 36 O GLU A 26 -2.106 11.844 -0.897 1.00 12.50 O ATOM 37 CB GLU A 26 -0.980 14.002 0.876 1.00 12.50 C ATOM 38 CG GLU A 26 -1.045 15.337 1.632 1.00 12.50 C ATOM 39 CD GLU A 26 -0.258 15.251 2.943 1.00 50.00 C ATOM 40 OE1 GLU A 26 0.339 14.217 3.197 1.00 50.00 O ATOM 41 OE2 GLU A 26 -0.267 16.227 3.676 1.00 50.00 O ATOM 0 H GLU A 26 -3.647 13.794 -0.263 1.00 12.50 H new ATOM 0 HA GLU A 26 -1.055 14.929 -1.071 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -1.515 13.233 1.433 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.056 13.672 0.793 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -0.639 16.134 1.009 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -2.084 15.593 1.841 1.00 12.50 H new ATOM 48 N VAL A 27 -0.657 12.822 -2.326 1.00 12.50 N ATOM 49 CA VAL A 27 -0.453 11.613 -3.123 1.00 12.50 C ATOM 50 C VAL A 27 0.367 10.598 -2.338 1.00 12.50 C ATOM 51 O VAL A 27 1.235 10.971 -1.547 1.00 12.50 O ATOM 52 CB VAL A 27 0.261 11.966 -4.434 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.548 10.696 -5.243 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.634 12.892 -5.255 1.00 16.66 C ATOM 0 H VAL A 27 -0.128 13.633 -2.646 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.424 11.175 -3.354 1.00 12.50 H new ATOM 0 HB VAL A 27 1.205 12.460 -4.204 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.055 10.962 -6.171 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.184 10.029 -4.660 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -0.390 10.192 -5.474 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -0.134 13.148 -6.189 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.575 12.388 -5.474 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.833 13.802 -4.689 1.00 16.66 H new ATOM 64 N TYR A 28 0.081 9.319 -2.555 1.00 12.50 N ATOM 65 CA TYR A 28 0.791 8.258 -1.854 1.00 12.50 C ATOM 66 C TYR A 28 1.136 7.109 -2.803 1.00 12.50 C ATOM 67 O TYR A 28 2.259 7.025 -3.302 1.00 12.50 O ATOM 68 CB TYR A 28 -0.071 7.733 -0.704 1.00 12.50 C ATOM 69 CG TYR A 28 -0.207 8.789 0.370 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.885 9.100 1.190 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.432 9.443 0.558 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.751 10.061 2.197 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.562 10.407 1.562 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.474 10.716 2.381 1.00 12.50 C ATOM 75 OH TYR A 28 -0.612 11.662 3.373 1.00 12.50 O ATOM 0 H TYR A 28 -0.633 8.994 -3.207 1.00 12.50 H new ATOM 0 HA TYR A 28 1.720 8.670 -1.460 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.057 7.454 -1.077 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.378 6.833 -0.285 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.830 8.598 1.045 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.275 9.202 -0.072 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.591 10.298 2.833 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.505 10.913 1.704 1.00 12.50 H new ATOM 0 HH TYR A 28 -0.193 12.500 3.086 1.00 12.50 H new ATOM 85 N CYS A 29 0.164 6.222 -3.041 1.00 12.50 N ATOM 86 CA CYS A 29 0.374 5.072 -3.924 1.00 12.50 C ATOM 87 C CYS A 29 0.868 5.526 -5.294 1.00 12.50 C ATOM 88 O CYS A 29 0.590 6.646 -5.725 1.00 12.50 O ATOM 89 CB CYS A 29 -0.929 4.244 -4.038 1.00 12.50 C ATOM 90 SG CYS A 29 -1.657 4.320 -5.721 1.00 12.50 S ATOM 0 H CYS A 29 -0.771 6.278 -2.637 1.00 12.50 H new ATOM 0 HA CYS A 29 1.145 4.433 -3.494 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.721 3.205 -3.781 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.655 4.612 -3.313 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.950 4.422 -5.630 1.00 12.50 H new ATOM 95 N PHE A 30 1.625 4.650 -5.962 1.00 12.50 N ATOM 96 CA PHE A 30 2.184 4.967 -7.280 1.00 12.50 C ATOM 97 C PHE A 30 1.091 5.342 -8.275 1.00 12.50 C ATOM 98 O PHE A 30 1.368 5.627 -9.439 1.00 12.50 O ATOM 99 CB PHE A 30 2.988 3.780 -7.819 1.00 16.66 C ATOM 100 CG PHE A 30 2.076 2.600 -8.091 1.00 16.66 C ATOM 101 CD1 PHE A 30 1.760 1.710 -7.057 1.00 16.66 C ATOM 102 CD2 PHE A 30 1.555 2.390 -9.377 1.00 16.66 C ATOM 103 CE1 PHE A 30 0.931 0.611 -7.307 1.00 50.00 C ATOM 104 CE2 PHE A 30 0.722 1.290 -9.625 1.00 50.00 C ATOM 105 CZ PHE A 30 0.410 0.401 -8.590 1.00 50.00 C ATOM 0 H PHE A 30 1.864 3.721 -5.614 1.00 12.50 H new ATOM 0 HA PHE A 30 2.844 5.826 -7.158 1.00 12.50 H new ATOM 0 HB2 PHE A 30 3.503 4.068 -8.736 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.755 3.496 -7.099 1.00 16.66 H new ATOM 0 HD1 PHE A 30 2.157 1.872 -6.066 1.00 16.66 H new ATOM 0 HD2 PHE A 30 1.796 3.076 -10.176 1.00 16.66 H new ATOM 0 HE1 PHE A 30 0.692 -0.077 -6.509 1.00 50.00 H new ATOM 0 HE2 PHE A 30 0.321 1.129 -10.615 1.00 50.00 H new ATOM 0 HZ PHE A 30 -0.232 -0.446 -8.781 1.00 50.00 H new ATOM 115 N CYS A 31 -0.145 5.361 -7.800 1.00 12.50 N ATOM 116 CA CYS A 31 -1.280 5.728 -8.629 1.00 12.50 C ATOM 117 C CYS A 31 -1.198 7.212 -8.978 1.00 12.50 C ATOM 118 O CYS A 31 -1.909 7.697 -9.857 1.00 12.50 O ATOM 119 CB CYS A 31 -2.571 5.435 -7.867 1.00 12.50 C ATOM 120 SG CYS A 31 -2.199 4.367 -6.426 1.00 12.50 S ATOM 0 H CYS A 31 -0.387 5.125 -6.838 1.00 12.50 H new ATOM 0 HA CYS A 31 -1.269 5.149 -9.552 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -3.029 6.366 -7.534 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -3.289 4.943 -8.523 1.00 12.50 H new ATOM 0 HG CYS A 31 -2.506 4.995 -5.330 1.00 12.50 H new ATOM 125 N ARG A 32 -0.305 7.917 -8.275 1.00 12.50 N ATOM 126 CA ARG A 32 -0.083 9.348 -8.486 1.00 12.50 C ATOM 127 C ARG A 32 -1.311 10.163 -8.114 1.00 12.50 C ATOM 128 O ARG A 32 -1.654 11.139 -8.787 1.00 12.50 O ATOM 129 CB ARG A 32 0.310 9.616 -9.945 1.00 12.50 C ATOM 130 CG ARG A 32 1.738 9.116 -10.168 1.00 12.50 C ATOM 131 CD ARG A 32 2.186 9.444 -11.589 1.00 50.00 C ATOM 132 NE ARG A 32 3.559 9.007 -11.775 1.00 50.00 N ATOM 133 CZ ARG A 32 4.581 9.707 -11.297 1.00 50.00 C ATOM 134 NH1 ARG A 32 4.376 10.857 -10.701 1.00 50.00 N ATOM 135 NH2 ARG A 32 5.786 9.239 -11.432 1.00 50.00 N ATOM 0 H ARG A 32 0.282 7.511 -7.546 1.00 12.50 H new ATOM 0 HA ARG A 32 0.734 9.658 -7.834 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -0.378 9.108 -10.621 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.244 10.682 -10.164 1.00 12.50 H new ATOM 0 HG2 ARG A 32 2.412 9.581 -9.448 1.00 12.50 H new ATOM 0 HG3 ARG A 32 1.786 8.040 -10.001 1.00 12.50 H new ATOM 0 HD2 ARG A 32 1.535 8.951 -12.310 1.00 50.00 H new ATOM 0 HD3 ARG A 32 2.106 10.516 -11.769 1.00 50.00 H new ATOM 0 HE ARG A 32 3.742 8.143 -12.285 1.00 50.00 H new ATOM 0 HH11 ARG A 32 3.427 11.218 -10.603 1.00 50.00 H new ATOM 0 HH12 ARG A 32 5.165 11.390 -10.336 1.00 50.00 H new ATOM 0 HH21 ARG A 32 5.937 8.345 -11.900 1.00 50.00 H new ATOM 0 HH22 ARG A 32 6.581 9.765 -11.070 1.00 50.00 H new ATOM 149 N ASN A 33 -1.961 9.767 -7.027 1.00 12.50 N ATOM 150 CA ASN A 33 -3.142 10.482 -6.571 1.00 12.50 C ATOM 151 C ASN A 33 -3.267 10.443 -5.053 1.00 12.50 C ATOM 152 O ASN A 33 -2.608 9.656 -4.370 1.00 12.50 O ATOM 153 CB ASN A 33 -4.391 9.908 -7.224 1.00 12.50 C ATOM 154 CG ASN A 33 -4.395 8.396 -7.090 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.702 7.696 -8.052 1.00 50.00 O ATOM 156 ND2 ASN A 33 -4.059 7.845 -5.952 1.00 50.00 N ATOM 0 H ASN A 33 -1.694 8.967 -6.453 1.00 12.50 H new ATOM 0 HA ASN A 33 -3.036 11.526 -6.867 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.282 10.326 -6.755 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.423 10.189 -8.277 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -4.051 6.829 -5.860 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -3.805 8.431 -5.157 1.00 50.00 H new ATOM 163 N VAL A 34 -4.099 11.338 -4.542 1.00 12.50 N ATOM 164 CA VAL A 34 -4.306 11.472 -3.112 1.00 12.50 C ATOM 165 C VAL A 34 -4.875 10.215 -2.472 1.00 12.50 C ATOM 166 O VAL A 34 -5.301 9.275 -3.148 1.00 12.50 O ATOM 167 CB VAL A 34 -5.261 12.640 -2.856 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.672 12.676 -1.383 1.00 12.50 C ATOM 169 CG2 VAL A 34 -4.547 13.938 -3.206 1.00 12.50 C ATOM 0 H VAL A 34 -4.646 11.988 -5.106 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.331 11.649 -2.659 1.00 12.50 H new ATOM 0 HB VAL A 34 -6.154 12.518 -3.469 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -6.351 13.512 -1.215 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -6.172 11.744 -1.122 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.785 12.798 -0.761 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -5.216 14.780 -3.029 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -3.658 14.043 -2.584 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -4.255 13.921 -4.256 1.00 12.50 H new ATOM 179 N SER A 35 -4.883 10.239 -1.148 1.00 12.50 N ATOM 180 CA SER A 35 -5.407 9.147 -0.353 1.00 12.50 C ATOM 181 C SER A 35 -6.923 9.299 -0.202 1.00 12.50 C ATOM 182 O SER A 35 -7.420 9.608 0.879 1.00 12.50 O ATOM 183 CB SER A 35 -4.727 9.169 1.026 1.00 12.50 C ATOM 184 OG SER A 35 -5.636 8.722 2.024 1.00 12.50 O ATOM 0 H SER A 35 -4.525 11.019 -0.597 1.00 12.50 H new ATOM 0 HA SER A 35 -5.203 8.195 -0.843 1.00 12.50 H new ATOM 0 HB2 SER A 35 -3.843 8.531 1.015 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.388 10.179 1.257 1.00 12.50 H new ATOM 0 HG SER A 35 -6.324 9.404 2.169 1.00 12.50 H new ATOM 190 N TYR A 36 -7.647 9.097 -1.298 1.00 12.50 N ATOM 191 CA TYR A 36 -9.114 9.209 -1.287 1.00 12.50 C ATOM 192 C TYR A 36 -9.666 8.907 0.110 1.00 12.50 C ATOM 193 O TYR A 36 -10.303 9.752 0.740 1.00 12.50 O ATOM 194 CB TYR A 36 -9.765 8.226 -2.283 1.00 12.50 C ATOM 195 CG TYR A 36 -8.787 7.778 -3.352 1.00 12.50 C ATOM 196 CD1 TYR A 36 -7.547 7.237 -3.002 1.00 12.50 C ATOM 197 CD2 TYR A 36 -9.146 7.897 -4.692 1.00 12.50 C ATOM 198 CE1 TYR A 36 -6.662 6.826 -3.993 1.00 12.50 C ATOM 199 CE2 TYR A 36 -8.266 7.479 -5.686 1.00 12.50 C ATOM 200 CZ TYR A 36 -7.018 6.947 -5.340 1.00 12.50 C ATOM 201 OH TYR A 36 -6.155 6.520 -6.324 1.00 12.50 O ATOM 0 H TYR A 36 -7.250 8.855 -2.206 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.356 10.231 -1.578 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.138 7.355 -1.743 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.625 8.702 -2.754 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -7.276 7.138 -1.961 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -10.106 8.313 -4.960 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -5.701 6.414 -3.723 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -8.546 7.565 -6.725 1.00 12.50 H new ATOM 0 HH TYR A 36 -6.349 6.996 -7.158 1.00 12.50 H new ATOM 211 N GLY A 37 -9.411 7.691 0.589 1.00 16.66 N ATOM 212 CA GLY A 37 -9.882 7.298 1.914 1.00 16.66 C ATOM 213 C GLY A 37 -9.278 5.970 2.360 1.00 16.66 C ATOM 214 O GLY A 37 -8.584 5.913 3.370 1.00 16.66 O ATOM 0 H GLY A 37 -8.889 6.972 0.088 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -9.626 8.074 2.635 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -10.969 7.218 1.904 1.00 16.66 H new ATOM 218 N PRO A 38 -9.553 4.911 1.640 1.00 12.50 N ATOM 219 CA PRO A 38 -9.060 3.541 1.979 1.00 12.50 C ATOM 220 C PRO A 38 -7.585 3.355 1.639 1.00 12.50 C ATOM 221 O PRO A 38 -7.242 3.052 0.497 1.00 12.50 O ATOM 222 CB PRO A 38 -9.948 2.628 1.125 1.00 50.00 C ATOM 223 CG PRO A 38 -10.359 3.454 -0.051 1.00 50.00 C ATOM 224 CD PRO A 38 -10.366 4.910 0.412 1.00 50.00 C ATOM 0 HA PRO A 38 -9.122 3.330 3.047 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.405 1.738 0.808 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.817 2.288 1.688 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.666 3.316 -0.881 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.346 3.157 -0.406 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -9.942 5.569 -0.345 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.380 5.260 0.607 1.00 50.00 H new ATOM 232 N MET A 39 -6.717 3.536 2.640 1.00 12.50 N ATOM 233 CA MET A 39 -5.278 3.384 2.425 1.00 12.50 C ATOM 234 C MET A 39 -4.660 2.368 3.377 1.00 12.50 C ATOM 235 O MET A 39 -5.298 1.880 4.307 1.00 12.50 O ATOM 236 CB MET A 39 -4.535 4.710 2.625 1.00 12.50 C ATOM 237 CG MET A 39 -5.270 5.868 1.945 1.00 12.50 C ATOM 238 SD MET A 39 -5.153 5.719 0.145 1.00 12.50 S ATOM 239 CE MET A 39 -3.372 6.010 -0.036 1.00 12.50 C ATOM 0 H MET A 39 -6.982 3.784 3.593 1.00 12.50 H new ATOM 0 HA MET A 39 -5.172 3.040 1.396 1.00 12.50 H new ATOM 0 HB2 MET A 39 -4.435 4.916 3.691 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.526 4.629 2.220 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.317 5.871 2.249 1.00 12.50 H new ATOM 0 HG3 MET A 39 -4.842 6.818 2.266 1.00 12.50 H new ATOM 0 HE1 MET A 39 -3.094 5.923 -1.086 1.00 12.50 H new ATOM 0 HE2 MET A 39 -3.129 7.010 0.322 1.00 12.50 H new ATOM 0 HE3 MET A 39 -2.822 5.272 0.547 1.00 12.50 H new ATOM 249 N VAL A 40 -3.383 2.097 3.124 1.00 12.50 N ATOM 250 CA VAL A 40 -2.590 1.181 3.930 1.00 12.50 C ATOM 251 C VAL A 40 -1.119 1.520 3.756 1.00 12.50 C ATOM 252 O VAL A 40 -0.716 2.018 2.707 1.00 12.50 O ATOM 253 CB VAL A 40 -2.820 -0.274 3.513 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.552 -0.433 2.010 1.00 12.50 C ATOM 255 CG2 VAL A 40 -1.862 -1.174 4.304 1.00 12.50 C ATOM 0 H VAL A 40 -2.868 2.511 2.347 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.892 1.289 4.972 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.852 -0.557 3.721 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.717 -1.470 1.719 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.228 0.213 1.450 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.521 -0.155 1.793 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -2.017 -2.213 4.015 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.833 -0.887 4.089 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.055 -1.062 5.371 1.00 12.50 H new ATOM 265 N ALA A 41 -0.322 1.254 4.785 1.00 12.50 N ATOM 266 CA ALA A 41 1.105 1.545 4.720 1.00 12.50 C ATOM 267 C ALA A 41 1.907 0.277 4.455 1.00 12.50 C ATOM 268 O ALA A 41 1.663 -0.761 5.071 1.00 12.50 O ATOM 269 CB ALA A 41 1.565 2.175 6.033 1.00 50.00 C ATOM 0 H ALA A 41 -0.635 0.842 5.664 1.00 12.50 H new ATOM 0 HA ALA A 41 1.275 2.241 3.899 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.632 2.390 5.979 1.00 50.00 H new ATOM 0 HB2 ALA A 41 1.016 3.101 6.204 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.376 1.484 6.854 1.00 50.00 H new ATOM 275 N CYS A 42 2.867 0.375 3.535 1.00 12.50 N ATOM 276 CA CYS A 42 3.709 -0.767 3.190 1.00 12.50 C ATOM 277 C CYS A 42 4.346 -1.365 4.442 1.00 12.50 C ATOM 278 O CYS A 42 5.266 -0.786 5.021 1.00 12.50 O ATOM 279 CB CYS A 42 4.809 -0.340 2.205 1.00 12.50 C ATOM 280 SG CYS A 42 5.083 -1.708 0.954 1.00 12.50 S ATOM 0 H CYS A 42 3.079 1.229 3.019 1.00 12.50 H new ATOM 0 HA CYS A 42 3.080 -1.523 2.720 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.521 0.581 1.697 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.734 -0.132 2.743 1.00 12.50 H new ATOM 0 HG CYS A 42 5.123 -1.200 -0.242 1.00 12.50 H new ATOM 285 N ASP A 43 3.851 -2.530 4.853 1.00 12.50 N ATOM 286 CA ASP A 43 4.378 -3.203 6.033 1.00 12.50 C ATOM 287 C ASP A 43 5.531 -4.120 5.634 1.00 12.50 C ATOM 288 O ASP A 43 5.707 -5.200 6.198 1.00 12.50 O ATOM 289 CB ASP A 43 3.272 -4.021 6.710 1.00 12.50 C ATOM 290 CG ASP A 43 3.456 -3.998 8.227 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.699 -2.928 8.762 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.351 -5.050 8.832 1.00 12.50 O ATOM 0 H ASP A 43 3.090 -3.024 4.388 1.00 12.50 H new ATOM 0 HA ASP A 43 4.743 -2.453 6.735 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.295 -3.614 6.448 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.296 -5.049 6.348 1.00 12.50 H new ATOM 297 N ASN A 44 6.305 -3.674 4.649 1.00 12.50 N ATOM 298 CA ASN A 44 7.440 -4.448 4.150 1.00 12.50 C ATOM 299 C ASN A 44 8.748 -3.681 4.370 1.00 12.50 C ATOM 300 O ASN A 44 8.882 -2.533 3.941 1.00 12.50 O ATOM 301 CB ASN A 44 7.225 -4.749 2.656 1.00 12.50 C ATOM 302 CG ASN A 44 8.543 -4.765 1.879 1.00 12.50 C ATOM 303 OD1 ASN A 44 8.609 -4.236 0.772 1.00 12.50 O ATOM 304 ND2 ASN A 44 9.592 -5.357 2.378 1.00 12.50 N ATOM 0 H ASN A 44 6.168 -2.779 4.179 1.00 12.50 H new ATOM 0 HA ASN A 44 7.510 -5.388 4.697 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.729 -5.714 2.548 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.560 -3.999 2.227 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.464 -5.380 1.850 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.540 -5.797 3.297 1.00 12.50 H new ATOM 311 N PRO A 45 9.698 -4.300 5.041 1.00 12.50 N ATOM 312 CA PRO A 45 11.036 -3.691 5.348 1.00 12.50 C ATOM 313 C PRO A 45 11.689 -2.985 4.156 1.00 12.50 C ATOM 314 O PRO A 45 12.664 -2.250 4.324 1.00 12.50 O ATOM 315 CB PRO A 45 11.877 -4.893 5.786 1.00 25.00 C ATOM 316 CG PRO A 45 10.903 -5.872 6.349 1.00 25.00 C ATOM 317 CD PRO A 45 9.593 -5.668 5.590 1.00 25.00 C ATOM 0 HA PRO A 45 10.945 -2.905 6.098 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.421 -5.320 4.944 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.618 -4.604 6.531 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.266 -6.893 6.229 1.00 25.00 H new ATOM 0 HG3 PRO A 45 10.762 -5.708 7.417 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.473 -6.407 4.797 1.00 25.00 H new ATOM 0 HD3 PRO A 45 8.731 -5.767 6.250 1.00 25.00 H new ATOM 325 N ALA A 46 11.153 -3.207 2.961 1.00 12.50 N ATOM 326 CA ALA A 46 11.690 -2.588 1.754 1.00 12.50 C ATOM 327 C ALA A 46 10.732 -1.516 1.246 1.00 12.50 C ATOM 328 O ALA A 46 11.076 -0.338 1.234 1.00 12.50 O ATOM 329 CB ALA A 46 11.903 -3.646 0.672 1.00 50.00 C ATOM 0 H ALA A 46 10.347 -3.811 2.802 1.00 12.50 H new ATOM 0 HA ALA A 46 12.648 -2.126 1.993 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.304 -3.174 -0.225 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.606 -4.398 1.031 1.00 50.00 H new ATOM 0 HB3 ALA A 46 10.951 -4.122 0.437 1.00 50.00 H new ATOM 335 N CYS A 47 9.527 -1.952 0.852 1.00 12.50 N ATOM 336 CA CYS A 47 8.464 -1.065 0.355 1.00 12.50 C ATOM 337 C CYS A 47 8.967 0.372 0.121 1.00 12.50 C ATOM 338 O CYS A 47 9.183 1.119 1.077 1.00 12.50 O ATOM 339 CB CYS A 47 7.337 -1.024 1.388 1.00 12.50 C ATOM 340 SG CYS A 47 5.902 -2.075 0.887 1.00 12.50 S ATOM 0 H CYS A 47 9.260 -2.936 0.869 1.00 12.50 H new ATOM 0 HA CYS A 47 8.118 -1.460 -0.600 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.716 -1.363 2.352 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.004 0.005 1.521 1.00 12.50 H new ATOM 0 HG CYS A 47 4.844 -1.331 0.756 1.00 12.50 H new ATOM 345 N PRO A 48 9.145 0.775 -1.115 1.00 12.50 N ATOM 346 CA PRO A 48 9.640 2.151 -1.456 1.00 12.50 C ATOM 347 C PRO A 48 8.811 3.264 -0.806 1.00 12.50 C ATOM 348 O PRO A 48 9.326 4.353 -0.536 1.00 12.50 O ATOM 349 CB PRO A 48 9.551 2.219 -2.988 1.00 25.00 C ATOM 350 CG PRO A 48 8.756 1.027 -3.419 1.00 25.00 C ATOM 351 CD PRO A 48 8.903 -0.024 -2.324 1.00 25.00 C ATOM 0 HA PRO A 48 10.650 2.310 -1.079 1.00 12.50 H new ATOM 0 HB2 PRO A 48 9.070 3.143 -3.308 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.545 2.205 -3.436 1.00 25.00 H new ATOM 0 HG2 PRO A 48 7.708 1.293 -3.561 1.00 25.00 H new ATOM 0 HG3 PRO A 48 9.120 0.644 -4.373 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.005 -0.634 -2.229 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.730 -0.704 -2.528 1.00 25.00 H new ATOM 359 N PHE A 49 7.537 2.982 -0.548 1.00 12.50 N ATOM 360 CA PHE A 49 6.647 3.959 0.085 1.00 12.50 C ATOM 361 C PHE A 49 5.953 3.312 1.283 1.00 12.50 C ATOM 362 O PHE A 49 6.228 2.158 1.606 1.00 12.50 O ATOM 363 CB PHE A 49 5.607 4.460 -0.926 1.00 50.00 C ATOM 364 CG PHE A 49 6.251 5.440 -1.875 1.00 50.00 C ATOM 365 CD1 PHE A 49 6.859 4.978 -3.049 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.237 6.809 -1.587 1.00 50.00 C ATOM 367 CE1 PHE A 49 7.453 5.884 -3.934 1.00 50.00 C ATOM 368 CE2 PHE A 49 6.831 7.716 -2.472 1.00 50.00 C ATOM 369 CZ PHE A 49 7.439 7.254 -3.646 1.00 50.00 C ATOM 0 H PHE A 49 7.096 2.088 -0.766 1.00 12.50 H new ATOM 0 HA PHE A 49 7.233 4.812 0.428 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.192 3.619 -1.482 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.778 4.937 -0.403 1.00 50.00 H new ATOM 0 HD1 PHE A 49 6.869 3.921 -3.271 1.00 50.00 H new ATOM 0 HD2 PHE A 49 5.768 7.166 -0.682 1.00 50.00 H new ATOM 0 HE1 PHE A 49 7.922 5.527 -4.839 1.00 50.00 H new ATOM 0 HE2 PHE A 49 6.821 8.773 -2.249 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.897 7.954 -4.329 1.00 50.00 H new ATOM 379 N GLU A 50 5.063 4.052 1.948 1.00 12.50 N ATOM 380 CA GLU A 50 4.363 3.505 3.111 1.00 12.50 C ATOM 381 C GLU A 50 2.913 3.994 3.172 1.00 12.50 C ATOM 382 O GLU A 50 2.362 4.173 4.256 1.00 12.50 O ATOM 383 CB GLU A 50 5.105 3.890 4.403 1.00 12.50 C ATOM 384 CG GLU A 50 6.048 2.754 4.816 1.00 12.50 C ATOM 385 CD GLU A 50 6.656 3.030 6.193 1.00 12.50 C ATOM 386 OE1 GLU A 50 6.606 4.168 6.634 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.169 2.095 6.787 1.00 12.50 O ATOM 0 H GLU A 50 4.814 5.011 1.708 1.00 12.50 H new ATOM 0 HA GLU A 50 4.347 2.419 3.013 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.672 4.808 4.248 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.388 4.088 5.200 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.502 1.811 4.836 1.00 12.50 H new ATOM 0 HG3 GLU A 50 6.842 2.647 4.077 1.00 12.50 H new ATOM 394 N TRP A 51 2.296 4.187 2.001 1.00 12.50 N ATOM 395 CA TRP A 51 0.899 4.635 1.923 1.00 12.50 C ATOM 396 C TRP A 51 0.337 4.342 0.525 1.00 12.50 C ATOM 397 O TRP A 51 0.878 4.800 -0.482 1.00 12.50 O ATOM 398 CB TRP A 51 0.797 6.135 2.230 1.00 12.50 C ATOM 399 CG TRP A 51 0.935 6.375 3.707 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.842 7.211 4.268 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.169 5.804 4.817 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.691 7.185 5.641 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.676 6.335 6.030 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.900 4.892 4.896 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.147 5.972 7.270 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.434 4.526 6.144 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.912 5.065 7.327 1.00 12.50 C ATOM 0 H TRP A 51 2.740 4.040 1.095 1.00 12.50 H new ATOM 0 HA TRP A 51 0.314 4.091 2.665 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.575 6.677 1.692 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -0.160 6.521 1.880 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.567 7.803 3.728 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.261 7.729 6.289 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.313 4.470 3.992 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.554 6.390 8.179 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.253 3.824 6.191 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.328 4.779 8.282 1.00 12.50 H new ATOM 418 N PHE A 52 -0.735 3.547 0.475 1.00 12.50 N ATOM 419 CA PHE A 52 -1.357 3.160 -0.796 1.00 12.50 C ATOM 420 C PHE A 52 -2.856 2.960 -0.595 1.00 12.50 C ATOM 421 O PHE A 52 -3.279 2.526 0.472 1.00 12.50 O ATOM 422 CB PHE A 52 -0.735 1.852 -1.314 1.00 12.50 C ATOM 423 CG PHE A 52 0.773 1.901 -1.184 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.361 1.907 0.085 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.585 1.944 -2.327 1.00 12.50 C ATOM 426 CE1 PHE A 52 2.748 1.956 0.217 1.00 12.50 C ATOM 427 CE2 PHE A 52 2.979 1.989 -2.190 1.00 12.50 C ATOM 428 CZ PHE A 52 3.558 1.994 -0.916 1.00 12.50 C ATOM 0 H PHE A 52 -1.191 3.158 1.300 1.00 12.50 H new ATOM 0 HA PHE A 52 -1.187 3.952 -1.526 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.128 1.006 -0.750 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.012 1.697 -2.357 1.00 12.50 H new ATOM 0 HD1 PHE A 52 0.738 1.874 0.966 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.137 1.942 -3.310 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.196 1.965 1.200 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.607 2.020 -3.068 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.632 2.027 -0.811 1.00 12.50 H new ATOM 438 N HIS A 53 -3.659 3.287 -1.615 1.00 12.50 N ATOM 439 CA HIS A 53 -5.113 3.144 -1.501 1.00 12.50 C ATOM 440 C HIS A 53 -5.596 1.821 -2.102 1.00 12.50 C ATOM 441 O HIS A 53 -5.043 1.322 -3.072 1.00 12.50 O ATOM 442 CB HIS A 53 -5.813 4.381 -2.100 1.00 12.50 C ATOM 443 CG HIS A 53 -6.517 4.106 -3.397 1.00 12.50 C ATOM 444 ND1 HIS A 53 -5.857 4.159 -4.607 1.00 12.50 N ATOM 445 CD2 HIS A 53 -7.845 3.938 -3.701 1.00 12.50 C ATOM 446 CE1 HIS A 53 -6.778 4.037 -5.578 1.00 12.50 C ATOM 447 NE2 HIS A 53 -8.007 3.901 -5.081 1.00 12.50 N ATOM 0 H HIS A 53 -3.333 3.646 -2.512 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.387 3.100 -0.447 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -6.535 4.764 -1.379 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -5.073 5.166 -2.258 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -8.642 3.848 -2.978 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -6.550 4.048 -6.634 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -8.878 3.793 -5.601 1.00 12.50 H new ATOM 456 N TYR A 54 -6.608 1.243 -1.457 1.00 12.50 N ATOM 457 CA TYR A 54 -7.156 -0.055 -1.851 1.00 12.50 C ATOM 458 C TYR A 54 -7.540 -0.124 -3.324 1.00 12.50 C ATOM 459 O TYR A 54 -7.744 -1.214 -3.866 1.00 12.50 O ATOM 460 CB TYR A 54 -8.345 -0.382 -0.954 1.00 12.50 C ATOM 461 CG TYR A 54 -7.871 -0.385 0.487 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.499 -0.288 0.783 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.796 -0.479 1.530 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.064 -0.286 2.104 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.355 -0.478 2.860 1.00 12.50 C ATOM 466 CZ TYR A 54 -6.989 -0.382 3.145 1.00 50.00 C ATOM 467 OH TYR A 54 -6.559 -0.381 4.455 1.00 50.00 O ATOM 0 H TYR A 54 -7.070 1.659 -0.649 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.373 -0.802 -1.721 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -9.137 0.354 -1.091 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.763 -1.353 -1.218 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.780 -0.215 -0.020 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.851 -0.552 1.311 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -5.010 -0.210 2.325 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -9.070 -0.551 3.666 1.00 12.50 H new ATOM 0 HH TYR A 54 -6.382 0.540 4.741 1.00 50.00 H new ATOM 477 N GLY A 55 -7.573 1.019 -3.982 1.00 12.50 N ATOM 478 CA GLY A 55 -7.854 1.045 -5.409 1.00 12.50 C ATOM 479 C GLY A 55 -6.524 0.990 -6.122 1.00 12.50 C ATOM 480 O GLY A 55 -6.363 0.317 -7.140 1.00 12.50 O ATOM 0 H GLY A 55 -7.411 1.933 -3.560 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.480 0.199 -5.694 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.399 1.950 -5.678 1.00 12.50 H new ATOM 484 N CYS A 56 -5.553 1.678 -5.518 1.00 12.50 N ATOM 485 CA CYS A 56 -4.194 1.690 -6.020 1.00 12.50 C ATOM 486 C CYS A 56 -3.703 0.253 -6.062 1.00 12.50 C ATOM 487 O CYS A 56 -2.994 -0.153 -6.980 1.00 12.50 O ATOM 488 CB CYS A 56 -3.299 2.506 -5.074 1.00 12.50 C ATOM 489 SG CYS A 56 -2.481 3.879 -5.971 1.00 12.50 S ATOM 0 H CYS A 56 -5.693 2.235 -4.675 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.160 2.140 -7.012 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -3.897 2.906 -4.256 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -2.545 1.856 -4.629 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.200 3.664 -6.018 1.00 12.50 H new ATOM 494 N VAL A 57 -4.119 -0.509 -5.053 1.00 12.50 N ATOM 495 CA VAL A 57 -3.757 -1.911 -4.946 1.00 12.50 C ATOM 496 C VAL A 57 -5.003 -2.788 -5.047 1.00 12.50 C ATOM 497 O VAL A 57 -5.873 -2.544 -5.881 1.00 12.50 O ATOM 498 CB VAL A 57 -3.057 -2.161 -3.608 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.915 -1.160 -3.428 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.064 -1.995 -2.464 1.00 12.50 C ATOM 0 H VAL A 57 -4.712 -0.171 -4.295 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.081 -2.164 -5.763 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.655 -3.174 -3.597 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.419 -1.341 -2.474 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.196 -1.278 -4.239 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.314 -0.146 -3.442 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.565 -2.173 -1.511 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.468 -0.983 -2.479 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -4.876 -2.711 -2.588 1.00 12.50 H new ATOM 510 N GLY A 58 -5.088 -3.806 -4.194 1.00 12.50 N ATOM 511 CA GLY A 58 -6.231 -4.712 -4.201 1.00 12.50 C ATOM 512 C GLY A 58 -6.495 -5.332 -2.820 1.00 12.50 C ATOM 513 O GLY A 58 -5.808 -6.267 -2.415 1.00 12.50 O ATOM 0 H GLY A 58 -4.381 -4.023 -3.492 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.118 -4.171 -4.529 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -6.057 -5.507 -4.926 1.00 12.50 H new ATOM 517 N LEU A 59 -7.524 -4.825 -2.122 1.00 12.50 N ATOM 518 CA LEU A 59 -7.907 -5.357 -0.807 1.00 12.50 C ATOM 519 C LEU A 59 -9.062 -4.568 -0.178 1.00 12.50 C ATOM 520 O LEU A 59 -8.933 -3.394 0.148 1.00 12.50 O ATOM 521 CB LEU A 59 -6.731 -5.434 0.200 1.00 12.50 C ATOM 522 CG LEU A 59 -5.691 -4.282 0.087 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.209 -3.039 -0.642 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.277 -3.864 1.498 1.00 12.50 C ATOM 0 H LEU A 59 -8.103 -4.050 -2.446 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.235 -6.376 -1.010 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.138 -5.438 1.211 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.215 -6.384 0.061 1.00 12.50 H new ATOM 0 HG LEU A 59 -4.859 -4.672 -0.500 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.423 -2.284 -0.677 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -6.500 -3.308 -1.657 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.073 -2.639 -0.111 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.547 -3.056 1.439 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -6.154 -3.522 2.048 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.834 -4.716 2.015 1.00 12.50 H new ATOM 536 N LYS A 60 -10.190 -5.241 0.019 1.00 12.50 N ATOM 537 CA LYS A 60 -11.342 -4.599 0.644 1.00 12.50 C ATOM 538 C LYS A 60 -11.103 -4.486 2.143 1.00 12.50 C ATOM 539 O LYS A 60 -11.261 -5.459 2.880 1.00 12.50 O ATOM 540 CB LYS A 60 -12.614 -5.412 0.387 1.00 50.00 C ATOM 541 CG LYS A 60 -12.875 -5.514 -1.119 1.00 50.00 C ATOM 542 CD LYS A 60 -13.991 -6.534 -1.374 1.00 50.00 C ATOM 543 CE LYS A 60 -15.313 -6.000 -0.815 1.00 50.00 C ATOM 544 NZ LYS A 60 -16.451 -6.713 -1.461 1.00 50.00 N ATOM 0 H LYS A 60 -10.332 -6.217 -0.240 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.470 -3.606 0.213 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.511 -6.409 0.815 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -13.463 -4.940 0.881 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -13.160 -4.540 -1.517 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -11.965 -5.817 -1.637 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -14.087 -6.724 -2.443 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -13.743 -7.485 -0.903 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -15.347 -6.142 0.265 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -15.391 -4.928 -0.998 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -17.349 -6.350 -1.081 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -16.421 -6.555 -2.489 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -16.379 -7.732 -1.265 1.00 50.00 H new ATOM 558 N GLN A 61 -10.708 -3.293 2.577 1.00 12.50 N ATOM 559 CA GLN A 61 -10.429 -3.033 3.988 1.00 12.50 C ATOM 560 C GLN A 61 -9.164 -3.764 4.437 1.00 12.50 C ATOM 561 O GLN A 61 -8.909 -4.899 4.030 1.00 12.50 O ATOM 562 CB GLN A 61 -11.618 -3.452 4.863 1.00 25.00 C ATOM 563 CG GLN A 61 -12.847 -2.610 4.497 1.00 25.00 C ATOM 564 CD GLN A 61 -14.013 -2.941 5.425 1.00 50.00 C ATOM 565 OE1 GLN A 61 -13.976 -3.940 6.144 1.00 50.00 O ATOM 566 NE2 GLN A 61 -15.055 -2.154 5.454 1.00 50.00 N ATOM 0 H GLN A 61 -10.573 -2.486 1.969 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.270 -1.961 4.105 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.834 -4.511 4.719 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.373 -3.317 5.916 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -12.605 -1.550 4.571 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -13.132 -2.801 3.462 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -15.086 -1.326 4.859 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -15.838 -2.367 6.072 1.00 50.00 H new ATOM 575 N ALA A 62 -8.370 -3.096 5.279 1.00 12.50 N ATOM 576 CA ALA A 62 -7.126 -3.683 5.778 1.00 12.50 C ATOM 577 C ALA A 62 -7.418 -4.926 6.615 1.00 12.50 C ATOM 578 O ALA A 62 -8.371 -4.947 7.397 1.00 12.50 O ATOM 579 CB ALA A 62 -6.358 -2.668 6.637 1.00 50.00 C ATOM 0 H ALA A 62 -8.565 -2.157 5.626 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.518 -3.961 4.917 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.436 -3.122 6.999 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -6.119 -1.790 6.036 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.974 -2.370 7.486 1.00 50.00 H new ATOM 585 N PRO A 63 -6.615 -5.954 6.474 1.00 16.66 N ATOM 586 CA PRO A 63 -6.794 -7.219 7.240 1.00 16.66 C ATOM 587 C PRO A 63 -6.482 -7.026 8.720 1.00 16.66 C ATOM 588 O PRO A 63 -5.792 -6.077 9.099 1.00 16.66 O ATOM 589 CB PRO A 63 -5.803 -8.192 6.594 1.00 16.66 C ATOM 590 CG PRO A 63 -4.767 -7.336 5.944 1.00 16.66 C ATOM 591 CD PRO A 63 -5.452 -6.020 5.571 1.00 16.66 C ATOM 0 HA PRO A 63 -7.822 -7.579 7.203 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -5.357 -8.850 7.340 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -6.300 -8.830 5.863 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -3.932 -7.159 6.621 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -4.361 -7.825 5.059 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -4.786 -5.169 5.715 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -5.758 -6.012 4.525 1.00 16.66 H new ATOM 599 N LYS A 64 -6.992 -7.929 9.552 1.00 25.00 N ATOM 600 CA LYS A 64 -6.763 -7.848 10.993 1.00 25.00 C ATOM 601 C LYS A 64 -5.267 -7.874 11.305 1.00 25.00 C ATOM 602 O LYS A 64 -4.823 -7.309 12.306 1.00 25.00 O ATOM 603 CB LYS A 64 -7.457 -9.018 11.701 1.00 25.00 C ATOM 604 CG LYS A 64 -8.980 -8.833 11.643 1.00 25.00 C ATOM 605 CD LYS A 64 -9.540 -9.529 10.397 1.00 25.00 C ATOM 606 CE LYS A 64 -11.070 -9.570 10.474 1.00 25.00 C ATOM 607 NZ LYS A 64 -11.627 -8.272 9.998 1.00 25.00 N ATOM 0 H LYS A 64 -7.563 -8.721 9.257 1.00 25.00 H new ATOM 0 HA LYS A 64 -7.179 -6.907 11.354 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -7.178 -9.959 11.227 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -7.128 -9.074 12.739 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -9.440 -9.247 12.540 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -9.226 -7.771 11.619 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -9.225 -8.997 9.499 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -9.142 -10.541 10.324 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -11.454 -10.388 9.864 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -11.388 -9.760 11.499 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -12.665 -8.300 10.050 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -11.271 -7.501 10.598 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -11.334 -8.109 9.014 1.00 25.00 H new ATOM 621 N GLY A 65 -4.497 -8.530 10.441 1.00 25.00 N ATOM 622 CA GLY A 65 -3.053 -8.628 10.629 1.00 25.00 C ATOM 623 C GLY A 65 -2.327 -7.469 9.953 1.00 25.00 C ATOM 624 O GLY A 65 -2.077 -6.433 10.574 1.00 25.00 O ATOM 0 H GLY A 65 -4.848 -9.000 9.606 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.822 -8.633 11.694 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.694 -9.573 10.221 1.00 25.00 H new ATOM 628 N LYS A 66 -1.979 -7.657 8.681 1.00 12.50 N ATOM 629 CA LYS A 66 -1.265 -6.626 7.937 1.00 12.50 C ATOM 630 C LYS A 66 -1.376 -6.850 6.430 1.00 12.50 C ATOM 631 O LYS A 66 -1.525 -7.981 5.964 1.00 12.50 O ATOM 632 CB LYS A 66 0.213 -6.638 8.342 1.00 12.50 C ATOM 633 CG LYS A 66 0.870 -7.921 7.821 1.00 12.50 C ATOM 634 CD LYS A 66 2.324 -7.995 8.286 1.00 12.50 C ATOM 635 CE LYS A 66 2.955 -9.271 7.735 1.00 12.50 C ATOM 636 NZ LYS A 66 4.209 -9.568 8.479 1.00 12.50 N ATOM 0 H LYS A 66 -2.178 -8.505 8.150 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.715 -5.662 8.174 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.721 -5.764 7.934 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.305 -6.583 9.427 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.321 -8.791 8.180 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.827 -7.944 6.732 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.876 -7.121 7.939 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.372 -7.990 9.375 1.00 12.50 H new ATOM 0 HE2 LYS A 66 2.258 -10.104 7.829 1.00 12.50 H new ATOM 0 HE3 LYS A 66 3.169 -9.154 6.673 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 4.638 -10.437 8.103 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 4.875 -8.777 8.367 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 3.992 -9.698 9.488 1.00 12.50 H new ATOM 650 N TRP A 67 -1.275 -5.758 5.679 1.00 99.99 N ATOM 651 CA TRP A 67 -1.334 -5.817 4.223 1.00 99.99 C ATOM 652 C TRP A 67 -0.031 -5.269 3.660 1.00 99.99 C ATOM 653 O TRP A 67 0.711 -4.575 4.357 1.00 99.99 O ATOM 654 CB TRP A 67 -2.533 -5.008 3.706 1.00 99.99 C ATOM 655 CG TRP A 67 -2.341 -4.635 2.267 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.810 -3.470 1.837 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.672 -5.398 1.066 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.806 -3.459 0.457 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.315 -4.628 -0.065 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.238 -6.668 0.850 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.513 -5.096 -1.363 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.438 -7.143 -0.458 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.074 -6.358 -1.560 1.00 99.99 C ATOM 0 H TRP A 67 -1.151 -4.819 6.056 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.463 -6.849 3.898 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.447 -5.592 3.816 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.656 -4.107 4.307 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.447 -2.675 2.471 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.467 -2.680 -0.108 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.520 -7.281 1.693 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.234 -4.486 -2.210 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -3.875 -8.118 -0.614 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.228 -6.730 -2.562 1.00 99.99 H new ATOM 674 N TYR A 68 0.252 -5.592 2.407 1.00 99.99 N ATOM 675 CA TYR A 68 1.479 -5.127 1.786 1.00 99.99 C ATOM 676 C TYR A 68 1.186 -4.037 0.781 1.00 99.99 C ATOM 677 O TYR A 68 0.362 -4.202 -0.113 1.00 99.99 O ATOM 678 CB TYR A 68 2.199 -6.293 1.131 1.00 99.99 C ATOM 679 CG TYR A 68 2.943 -7.046 2.210 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.170 -6.564 2.684 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.397 -8.217 2.748 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.852 -7.257 3.692 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.079 -8.909 3.756 1.00 99.99 C ATOM 684 CZ TYR A 68 4.307 -8.429 4.227 1.00 99.99 C ATOM 685 OH TYR A 68 4.979 -9.111 5.220 1.00 99.99 O ATOM 0 H TYR A 68 -0.343 -6.166 1.809 1.00 99.99 H new ATOM 0 HA TYR A 68 2.128 -4.706 2.554 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.486 -6.949 0.631 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.892 -5.934 0.369 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.590 -5.658 2.272 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.449 -8.587 2.385 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.799 -6.887 4.056 1.00 99.99 H new ATOM 0 HE2 TYR A 68 2.658 -9.813 4.170 1.00 99.99 H new ATOM 0 HH TYR A 68 5.503 -8.478 5.754 1.00 99.99 H new ATOM 695 N CYS A 69 1.863 -2.916 0.972 1.00 99.99 N ATOM 696 CA CYS A 69 1.697 -1.737 0.132 1.00 99.99 C ATOM 697 C CYS A 69 1.329 -2.063 -1.315 1.00 99.99 C ATOM 698 O CYS A 69 0.665 -1.269 -1.980 1.00 99.99 O ATOM 699 CB CYS A 69 2.972 -0.904 0.164 1.00 99.99 C ATOM 700 SG CYS A 69 4.432 -1.929 0.627 1.00 99.99 S ATOM 0 H CYS A 69 2.548 -2.796 1.718 1.00 99.99 H new ATOM 0 HA CYS A 69 0.859 -1.176 0.544 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.138 -0.452 -0.814 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.858 -0.088 0.877 1.00 99.99 H new ATOM 0 HG CYS A 69 5.510 -1.399 0.130 1.00 99.99 H new ATOM 705 N SER A 70 1.758 -3.216 -1.801 1.00 99.99 N ATOM 706 CA SER A 70 1.457 -3.612 -3.171 1.00 99.99 C ATOM 707 C SER A 70 1.892 -5.050 -3.406 1.00 99.99 C ATOM 708 O SER A 70 2.694 -5.592 -2.641 1.00 99.99 O ATOM 709 CB SER A 70 2.176 -2.682 -4.155 1.00 99.99 C ATOM 710 OG SER A 70 1.610 -2.837 -5.450 1.00 99.99 O ATOM 0 H SER A 70 2.312 -3.891 -1.274 1.00 99.99 H new ATOM 0 HA SER A 70 0.382 -3.537 -3.332 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.084 -1.646 -3.827 1.00 99.99 H new ATOM 0 HB3 SER A 70 3.241 -2.915 -4.181 1.00 99.99 H new ATOM 0 HG SER A 70 2.067 -2.242 -6.080 1.00 99.99 H new ATOM 716 N LYS A 71 1.367 -5.663 -4.468 1.00 99.99 N ATOM 717 CA LYS A 71 1.728 -7.040 -4.786 1.00 99.99 C ATOM 718 C LYS A 71 3.247 -7.188 -4.727 1.00 99.99 C ATOM 719 O LYS A 71 3.770 -8.268 -4.453 1.00 99.99 O ATOM 720 CB LYS A 71 1.202 -7.425 -6.177 1.00 99.99 C ATOM 721 CG LYS A 71 2.003 -6.701 -7.266 1.00 99.99 C ATOM 722 CD LYS A 71 1.452 -7.084 -8.645 1.00 99.99 C ATOM 723 CE LYS A 71 2.465 -6.710 -9.732 1.00 99.99 C ATOM 724 NZ LYS A 71 1.815 -6.815 -11.069 1.00 99.99 N ATOM 0 H LYS A 71 0.702 -5.234 -5.111 1.00 99.99 H new ATOM 0 HA LYS A 71 1.273 -7.710 -4.057 1.00 99.99 H new ATOM 0 HB2 LYS A 71 1.277 -8.503 -6.316 1.00 99.99 H new ATOM 0 HB3 LYS A 71 0.146 -7.166 -6.259 1.00 99.99 H new ATOM 0 HG2 LYS A 71 1.939 -5.622 -7.123 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.057 -6.969 -7.196 1.00 99.99 H new ATOM 0 HD2 LYS A 71 1.246 -8.154 -8.680 1.00 99.99 H new ATOM 0 HD3 LYS A 71 0.507 -6.571 -8.824 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.830 -5.696 -9.571 1.00 99.99 H new ATOM 0 HE3 LYS A 71 3.330 -7.372 -9.682 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 2.500 -6.562 -11.809 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 1.487 -7.790 -11.220 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 1.003 -6.166 -11.112 1.00 99.99 H new ATOM 738 N ASP A 72 3.938 -6.071 -4.957 1.00 99.99 N ATOM 739 CA ASP A 72 5.394 -6.045 -4.905 1.00 99.99 C ATOM 740 C ASP A 72 5.849 -5.885 -3.457 1.00 99.99 C ATOM 741 O ASP A 72 6.581 -6.720 -2.939 1.00 99.99 O ATOM 742 CB ASP A 72 5.925 -4.884 -5.757 1.00 99.99 C ATOM 743 CG ASP A 72 7.406 -5.087 -6.082 1.00 99.99 C ATOM 744 OD1 ASP A 72 7.815 -6.228 -6.226 1.00 99.99 O ATOM 745 OD2 ASP A 72 8.108 -4.096 -6.188 1.00 99.99 O ATOM 0 H ASP A 72 3.509 -5.173 -5.181 1.00 99.99 H new ATOM 0 HA ASP A 72 5.788 -6.981 -5.302 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.351 -4.812 -6.681 1.00 99.99 H new ATOM 0 HB3 ASP A 72 5.790 -3.943 -5.224 1.00 99.99 H new ATOM 750 N CYS A 73 5.383 -4.813 -2.812 1.00 12.50 N ATOM 751 CA CYS A 73 5.714 -4.539 -1.409 1.00 12.50 C ATOM 752 C CYS A 73 5.894 -5.859 -0.642 1.00 12.50 C ATOM 753 O CYS A 73 6.888 -6.047 0.059 1.00 12.50 O ATOM 754 CB CYS A 73 4.573 -3.709 -0.800 1.00 12.50 C ATOM 755 SG CYS A 73 5.195 -2.341 0.302 1.00 12.50 S ATOM 0 H CYS A 73 4.773 -4.117 -3.240 1.00 12.50 H new ATOM 0 HA CYS A 73 6.649 -3.984 -1.342 1.00 12.50 H new ATOM 0 HB2 CYS A 73 3.972 -3.280 -1.602 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.918 -4.364 -0.226 1.00 12.50 H new ATOM 0 HG CYS A 73 4.263 -2.003 1.143 1.00 12.50 H new ATOM 760 N LYS A 74 4.942 -6.786 -0.810 1.00 12.50 N ATOM 761 CA LYS A 74 5.028 -8.095 -0.154 1.00 12.50 C ATOM 762 C LYS A 74 6.191 -8.895 -0.733 1.00 12.50 C ATOM 763 O LYS A 74 7.050 -9.388 -0.001 1.00 12.50 O ATOM 764 CB LYS A 74 3.730 -8.885 -0.364 1.00 16.66 C ATOM 765 CG LYS A 74 3.763 -10.164 0.481 1.00 16.66 C ATOM 766 CD LYS A 74 2.420 -10.891 0.363 1.00 50.00 C ATOM 767 CE LYS A 74 2.411 -12.115 1.283 1.00 50.00 C ATOM 768 NZ LYS A 74 3.416 -13.105 0.803 1.00 50.00 N ATOM 0 H LYS A 74 4.112 -6.655 -1.388 1.00 12.50 H new ATOM 0 HA LYS A 74 5.186 -7.932 0.912 1.00 12.50 H new ATOM 0 HB2 LYS A 74 2.872 -8.274 -0.084 1.00 16.66 H new ATOM 0 HB3 LYS A 74 3.612 -9.137 -1.418 1.00 16.66 H new ATOM 0 HG2 LYS A 74 4.571 -10.814 0.144 1.00 16.66 H new ATOM 0 HG3 LYS A 74 3.965 -9.918 1.524 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.606 -10.217 0.631 1.00 50.00 H new ATOM 0 HD3 LYS A 74 2.252 -11.199 -0.669 1.00 50.00 H new ATOM 0 HE2 LYS A 74 2.639 -11.816 2.306 1.00 50.00 H new ATOM 0 HE3 LYS A 74 1.419 -12.566 1.297 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 3.241 -14.025 1.256 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 3.337 -13.207 -0.229 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 4.372 -12.775 1.046 1.00 50.00 H new ATOM 782 N GLU A 75 6.203 -9.018 -2.058 1.00 12.50 N ATOM 783 CA GLU A 75 7.253 -9.755 -2.750 1.00 12.50 C ATOM 784 C GLU A 75 8.629 -9.202 -2.384 1.00 12.50 C ATOM 785 O GLU A 75 9.569 -9.965 -2.162 1.00 12.50 O ATOM 786 CB GLU A 75 7.038 -9.656 -4.267 1.00 50.00 C ATOM 787 CG GLU A 75 7.801 -10.779 -4.978 1.00 50.00 C ATOM 788 CD GLU A 75 7.344 -12.143 -4.464 1.00 50.00 C ATOM 789 OE1 GLU A 75 6.147 -12.385 -4.458 1.00 50.00 O ATOM 790 OE2 GLU A 75 8.199 -12.927 -4.082 1.00 50.00 O ATOM 0 H GLU A 75 5.496 -8.616 -2.673 1.00 12.50 H new ATOM 0 HA GLU A 75 7.208 -10.800 -2.443 1.00 12.50 H new ATOM 0 HB2 GLU A 75 5.975 -9.725 -4.497 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.380 -8.687 -4.629 1.00 50.00 H new ATOM 0 HG2 GLU A 75 7.636 -10.715 -6.054 1.00 50.00 H new ATOM 0 HG3 GLU A 75 8.872 -10.661 -4.812 1.00 50.00 H new ATOM 797 N ILE A 76 8.737 -7.875 -2.316 1.00 16.66 N ATOM 798 CA ILE A 76 10.005 -7.242 -1.967 1.00 16.66 C ATOM 799 C ILE A 76 10.436 -7.688 -0.573 1.00 16.66 C ATOM 800 O ILE A 76 11.618 -7.921 -0.324 1.00 16.66 O ATOM 801 CB ILE A 76 9.875 -5.714 -2.012 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.247 -5.282 -3.345 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.265 -5.084 -1.893 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.659 -3.873 -3.208 1.00 50.00 C ATOM 0 H ILE A 76 7.971 -7.226 -2.496 1.00 16.66 H new ATOM 0 HA ILE A 76 10.760 -7.546 -2.693 1.00 16.66 H new ATOM 0 HB ILE A 76 9.242 -5.386 -1.187 1.00 50.00 H new ATOM 0 HG12 ILE A 76 9.999 -5.297 -4.134 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.466 -5.985 -3.635 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.176 -3.998 -1.925 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.721 -5.383 -0.949 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.889 -5.421 -2.720 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.214 -3.570 -4.156 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.894 -3.872 -2.432 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.450 -3.173 -2.939 1.00 50.00 H new ATOM 816 N ALA A 77 9.461 -7.827 0.324 1.00 50.00 N ATOM 817 CA ALA A 77 9.743 -8.273 1.685 1.00 50.00 C ATOM 818 C ALA A 77 10.193 -9.728 1.660 1.00 50.00 C ATOM 819 O ALA A 77 11.024 -10.151 2.465 1.00 50.00 O ATOM 820 CB ALA A 77 8.489 -8.146 2.556 1.00 50.00 C ATOM 0 H ALA A 77 8.477 -7.639 0.134 1.00 50.00 H new ATOM 0 HA ALA A 77 10.532 -7.649 2.104 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.714 -8.482 3.568 1.00 50.00 H new ATOM 0 HB2 ALA A 77 8.168 -7.105 2.582 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.692 -8.761 2.138 1.00 50.00 H new ATOM 826 N ASN A 78 9.631 -10.484 0.720 1.00 50.00 N ATOM 827 CA ASN A 78 9.961 -11.896 0.572 1.00 50.00 C ATOM 828 C ASN A 78 11.406 -12.066 0.110 1.00 50.00 C ATOM 829 O ASN A 78 12.050 -13.070 0.420 1.00 50.00 O ATOM 830 CB ASN A 78 9.016 -12.543 -0.446 1.00 50.00 C ATOM 831 CG ASN A 78 9.067 -14.065 -0.330 1.00 50.00 C ATOM 832 OD1 ASN A 78 9.647 -14.602 0.614 1.00 50.00 O ATOM 833 ND2 ASN A 78 8.488 -14.796 -1.242 1.00 50.00 N ATOM 0 H ASN A 78 8.944 -10.140 0.049 1.00 50.00 H new ATOM 0 HA ASN A 78 9.845 -12.383 1.540 1.00 50.00 H new ATOM 0 HB2 ASN A 78 7.997 -12.193 -0.279 1.00 50.00 H new ATOM 0 HB3 ASN A 78 9.296 -12.240 -1.455 1.00 50.00 H new ATOM 0 HD21 ASN A 78 8.515 -15.813 -1.173 1.00 50.00 H new ATOM 0 HD22 ASN A 78 8.008 -14.350 -2.024 1.00 50.00 H new ATOM 840 N GLN A 79 11.910 -11.078 -0.630 1.00 25.00 N ATOM 841 CA GLN A 79 13.283 -11.131 -1.129 1.00 25.00 C ATOM 842 C GLN A 79 14.255 -11.392 0.016 1.00 25.00 C ATOM 843 O GLN A 79 15.249 -12.099 -0.151 1.00 25.00 O ATOM 844 CB GLN A 79 13.648 -9.815 -1.823 1.00 25.00 C ATOM 845 CG GLN A 79 12.782 -9.636 -3.075 1.00 25.00 C ATOM 846 CD GLN A 79 13.091 -8.302 -3.748 1.00 50.00 C ATOM 847 OE1 GLN A 79 13.584 -7.375 -3.104 1.00 50.00 O ATOM 848 NE2 GLN A 79 12.825 -8.147 -5.017 1.00 50.00 N ATOM 0 H GLN A 79 11.393 -10.239 -0.895 1.00 25.00 H new ATOM 0 HA GLN A 79 13.354 -11.946 -1.849 1.00 25.00 H new ATOM 0 HB2 GLN A 79 13.496 -8.978 -1.141 1.00 25.00 H new ATOM 0 HB3 GLN A 79 14.703 -9.817 -2.096 1.00 25.00 H new ATOM 0 HG2 GLN A 79 12.966 -10.454 -3.772 1.00 25.00 H new ATOM 0 HG3 GLN A 79 11.727 -9.679 -2.805 1.00 25.00 H new ATOM 0 HE21 GLN A 79 12.417 -8.915 -5.550 1.00 50.00 H new ATOM 0 HE22 GLN A 79 13.026 -7.258 -5.475 1.00 50.00 H new ATOM 857 N ARG A 80 13.953 -10.823 1.181 1.00 25.00 N ATOM 858 CA ARG A 80 14.801 -11.007 2.353 1.00 25.00 C ATOM 859 C ARG A 80 14.369 -12.252 3.123 1.00 25.00 C ATOM 860 O ARG A 80 13.177 -12.550 3.216 1.00 25.00 O ATOM 861 CB ARG A 80 14.713 -9.777 3.262 1.00 50.00 C ATOM 862 CG ARG A 80 15.771 -9.876 4.365 1.00 50.00 C ATOM 863 CD ARG A 80 15.655 -8.670 5.299 1.00 50.00 C ATOM 864 NE ARG A 80 16.720 -8.704 6.298 1.00 50.00 N ATOM 865 CZ ARG A 80 16.646 -7.986 7.417 1.00 50.00 C ATOM 866 NH1 ARG A 80 15.608 -7.226 7.642 1.00 50.00 N ATOM 867 NH2 ARG A 80 17.614 -8.041 8.290 1.00 50.00 N ATOM 0 H ARG A 80 13.134 -10.235 1.337 1.00 25.00 H new ATOM 0 HA ARG A 80 15.832 -11.134 2.024 1.00 25.00 H new ATOM 0 HB2 ARG A 80 14.866 -8.869 2.678 1.00 50.00 H new ATOM 0 HB3 ARG A 80 13.719 -9.709 3.703 1.00 50.00 H new ATOM 0 HG2 ARG A 80 15.637 -10.799 4.929 1.00 50.00 H new ATOM 0 HG3 ARG A 80 16.767 -9.913 3.925 1.00 50.00 H new ATOM 0 HD2 ARG A 80 15.716 -7.747 4.723 1.00 50.00 H new ATOM 0 HD3 ARG A 80 14.683 -8.674 5.792 1.00 50.00 H new ATOM 0 HE ARG A 80 17.538 -9.291 6.135 1.00 50.00 H new ATOM 0 HH11 ARG A 80 14.851 -7.181 6.960 1.00 50.00 H new ATOM 0 HH12 ARG A 80 15.554 -6.677 8.500 1.00 50.00 H new ATOM 0 HH21 ARG A 80 18.426 -8.633 8.115 1.00 50.00 H new ATOM 0 HH22 ARG A 80 17.559 -7.492 9.148 1.00 50.00 H new ATOM 881 N SER A 81 15.345 -12.975 3.668 1.00 25.00 N ATOM 882 CA SER A 81 15.057 -14.190 4.426 1.00 25.00 C ATOM 883 C SER A 81 15.888 -14.236 5.705 1.00 25.00 C ATOM 884 O SER A 81 16.889 -13.530 5.833 1.00 25.00 O ATOM 885 CB SER A 81 15.362 -15.424 3.573 1.00 50.00 C ATOM 886 OG SER A 81 16.754 -15.467 3.286 1.00 50.00 O ATOM 0 H SER A 81 16.336 -12.743 3.600 1.00 25.00 H new ATOM 0 HA SER A 81 14.000 -14.185 4.693 1.00 25.00 H new ATOM 0 HB2 SER A 81 15.060 -16.328 4.101 1.00 50.00 H new ATOM 0 HB3 SER A 81 14.789 -15.390 2.646 1.00 50.00 H new ATOM 0 HG SER A 81 16.951 -16.257 2.741 1.00 50.00 H new ATOM 892 N LYS A 82 15.462 -15.074 6.645 1.00 50.00 N ATOM 893 CA LYS A 82 16.168 -15.212 7.915 1.00 50.00 C ATOM 894 C LYS A 82 17.437 -16.040 7.736 1.00 50.00 C ATOM 895 O LYS A 82 17.468 -16.972 6.931 1.00 50.00 O ATOM 896 CB LYS A 82 15.258 -15.883 8.947 1.00 50.00 C ATOM 897 CG LYS A 82 14.036 -14.998 9.207 1.00 50.00 C ATOM 898 CD LYS A 82 13.175 -15.623 10.310 1.00 50.00 C ATOM 899 CE LYS A 82 11.894 -14.802 10.492 1.00 50.00 C ATOM 900 NZ LYS A 82 11.873 -14.208 11.858 1.00 50.00 N ATOM 0 H LYS A 82 14.636 -15.665 6.553 1.00 50.00 H new ATOM 0 HA LYS A 82 16.444 -14.218 8.266 1.00 50.00 H new ATOM 0 HB2 LYS A 82 14.941 -16.861 8.586 1.00 50.00 H new ATOM 0 HB3 LYS A 82 15.804 -16.048 9.876 1.00 50.00 H new ATOM 0 HG2 LYS A 82 14.354 -13.998 9.503 1.00 50.00 H new ATOM 0 HG3 LYS A 82 13.452 -14.889 8.293 1.00 50.00 H new ATOM 0 HD2 LYS A 82 12.925 -16.652 10.051 1.00 50.00 H new ATOM 0 HD3 LYS A 82 13.733 -15.656 11.246 1.00 50.00 H new ATOM 0 HE2 LYS A 82 11.845 -14.014 9.741 1.00 50.00 H new ATOM 0 HE3 LYS A 82 11.019 -15.436 10.346 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 11.003 -13.651 11.981 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 11.901 -14.968 12.567 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 12.700 -13.590 11.981 1.00 50.00 H new ATOM 914 N SER A 83 18.478 -15.689 8.491 1.00 50.00 N ATOM 915 CA SER A 83 19.756 -16.400 8.417 1.00 50.00 C ATOM 916 C SER A 83 20.319 -16.375 6.993 1.00 50.00 C ATOM 917 O SER A 83 19.818 -15.605 6.187 1.00 0.00 O ATOM 918 CB SER A 83 19.579 -17.850 8.886 1.00 50.00 C ATOM 919 OG SER A 83 19.185 -18.664 7.789 1.00 50.00 O ATOM 0 H SER A 83 18.463 -14.919 9.159 1.00 50.00 H new ATOM 0 HA SER A 83 20.465 -15.894 9.072 1.00 50.00 H new ATOM 0 HB2 SER A 83 20.512 -18.221 9.310 1.00 50.00 H new ATOM 0 HB3 SER A 83 18.828 -17.898 9.675 1.00 50.00 H new ATOM 0 HG SER A 83 18.326 -18.348 7.439 1.00 50.00 H new TER 925 SER A 83 ATOM 926 N ALA P 1 -0.157 -3.682 9.634 1.00 0.00 N ATOM 927 CA ALA P 1 0.235 -2.569 8.723 1.00 0.00 C ATOM 928 C ALA P 1 -0.552 -1.311 9.082 1.00 0.00 C ATOM 929 O ALA P 1 -1.768 -1.362 9.257 1.00 0.00 O ATOM 930 CB ALA P 1 -0.062 -2.971 7.274 1.00 0.00 C ATOM 0 H1 ALA P 1 0.599 -4.396 9.656 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.309 -3.309 10.593 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.036 -4.119 9.290 1.00 0.00 H new ATOM 0 HA ALA P 1 1.300 -2.366 8.832 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.224 -2.159 6.605 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.506 -3.866 7.021 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -1.127 -3.174 7.164 1.00 0.00 H new ATOM 938 N ARG P 2 0.149 -0.179 9.171 1.00 0.00 N ATOM 939 CA ARG P 2 -0.502 1.093 9.485 1.00 0.00 C ATOM 940 C ARG P 2 -1.433 1.456 8.330 1.00 0.00 C ATOM 941 O ARG P 2 -0.966 1.755 7.234 1.00 0.00 O ATOM 942 CB ARG P 2 0.548 2.205 9.677 1.00 0.00 C ATOM 943 CG ARG P 2 1.906 1.604 10.083 1.00 0.00 C ATOM 944 CD ARG P 2 2.780 1.415 8.837 1.00 0.00 C ATOM 945 NE ARG P 2 4.127 0.984 9.205 1.00 0.00 N ATOM 946 CZ ARG P 2 5.163 1.824 9.180 1.00 0.00 C ATOM 947 NH1 ARG P 2 4.987 3.086 8.889 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.361 1.386 9.457 1.00 0.00 N ATOM 0 H ARG P 2 1.158 -0.117 9.032 1.00 0.00 H new ATOM 0 HA ARG P 2 -1.068 0.995 10.412 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.657 2.773 8.753 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.210 2.904 10.442 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.407 2.260 10.795 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.756 0.647 10.583 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.325 0.676 8.177 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.833 2.350 8.280 1.00 0.00 H new ATOM 0 HE ARG P 2 4.279 0.016 9.488 1.00 0.00 H new ATOM 0 HH11 ARG P 2 4.052 3.435 8.679 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.785 3.722 8.872 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.503 0.404 9.692 1.00 0.00 H new ATOM 0 HH22 ARG P 2 7.155 2.026 9.439 1.00 0.00 H new ATOM 962 N THR P 3 -2.747 1.383 8.551 1.00 0.00 N ATOM 963 CA THR P 3 -3.688 1.663 7.466 1.00 0.00 C ATOM 964 C THR P 3 -4.679 2.779 7.784 1.00 0.00 C ATOM 965 O THR P 3 -4.886 3.156 8.937 1.00 0.00 O ATOM 966 CB THR P 3 -4.472 0.389 7.121 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.478 0.173 8.101 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.529 -0.817 7.083 1.00 0.00 C ATOM 0 H THR P 3 -3.174 1.140 9.445 1.00 0.00 H new ATOM 0 HA THR P 3 -3.086 2.000 6.622 1.00 0.00 H new ATOM 0 HB THR P 3 -4.933 0.510 6.141 1.00 0.00 H new ATOM 0 HG1 THR P 3 -6.298 -0.138 7.665 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.096 -1.715 6.837 1.00 0.00 H new ATOM 0 HG22 THR P 3 -2.761 -0.655 6.327 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.058 -0.941 8.058 1.00 0.00 H new HETATM 976 N M3L P 4 -5.304 3.266 6.712 1.00 0.00 N HETATM 977 CA M3L P 4 -6.319 4.313 6.787 1.00 0.00 C HETATM 978 CB M3L P 4 -5.803 5.613 6.152 1.00 0.00 C HETATM 979 CG M3L P 4 -4.743 6.281 7.036 1.00 0.00 C HETATM 980 CD M3L P 4 -4.513 7.717 6.532 1.00 0.00 C HETATM 981 CE M3L P 4 -3.012 8.057 6.520 1.00 0.00 C HETATM 982 NZ M3L P 4 -2.583 8.488 5.143 1.00 0.00 N HETATM 983 C M3L P 4 -7.542 3.841 6.003 1.00 0.00 C HETATM 984 O M3L P 4 -7.724 4.217 4.849 1.00 0.00 O HETATM 985 CM1 M3L P 4 -2.784 7.358 4.180 1.00 0.00 C HETATM 986 CM2 M3L P 4 -1.136 8.870 5.172 1.00 0.00 C HETATM 987 CM3 M3L P 4 -3.386 9.672 4.695 1.00 0.00 C HETATM 0 HM33 M3L P 4 -4.443 9.407 4.672 1.00 0.00 H new HETATM 0 HM32 M3L P 4 -3.234 10.498 5.390 1.00 0.00 H new HETATM 0 HM31 M3L P 4 -3.065 9.973 3.698 1.00 0.00 H new HETATM 0 HM23 M3L P 4 -0.991 9.692 5.873 1.00 0.00 H new HETATM 0 HM22 M3L P 4 -0.540 8.014 5.488 1.00 0.00 H new HETATM 0 HM21 M3L P 4 -0.822 9.183 4.176 1.00 0.00 H new HETATM 0 HM13 M3L P 4 -2.188 6.502 4.494 1.00 0.00 H new HETATM 0 HM12 M3L P 4 -3.838 7.079 4.161 1.00 0.00 H new HETATM 0 HM11 M3L P 4 -2.473 7.670 3.183 1.00 0.00 H new HETATM 0 HG3 M3L P 4 -5.071 6.293 8.075 1.00 0.00 H new HETATM 0 HG2 M3L P 4 -3.812 5.715 7.002 1.00 0.00 H new HETATM 0 HE3 M3L P 4 -2.807 8.852 7.237 1.00 0.00 H new HETATM 0 HE2 M3L P 4 -2.433 7.188 6.833 1.00 0.00 H new HETATM 0 HD3 M3L P 4 -4.923 7.825 5.528 1.00 0.00 H new HETATM 0 HD2 M3L P 4 -5.045 8.421 7.171 1.00 0.00 H new HETATM 0 HB3 M3L P 4 -5.379 5.398 5.171 1.00 0.00 H new HETATM 0 HB2 M3L P 4 -6.635 6.300 5.996 1.00 0.00 H new HETATM 0 HA M3L P 4 -6.565 4.505 7.831 1.00 0.00 H new ATOM 1007 N GLN P 5 -8.351 2.986 6.613 1.00 0.00 N ATOM 1008 CA GLN P 5 -9.520 2.443 5.922 1.00 0.00 C ATOM 1009 C GLN P 5 -10.676 3.441 5.851 1.00 0.00 C ATOM 1010 O GLN P 5 -10.894 4.239 6.764 1.00 0.00 O ATOM 1011 CB GLN P 5 -9.983 1.160 6.614 1.00 0.00 C ATOM 1012 CG GLN P 5 -10.438 1.468 8.044 1.00 0.00 C ATOM 1013 CD GLN P 5 -10.648 0.164 8.806 1.00 0.00 C ATOM 1014 OE1 GLN P 5 -11.718 -0.440 8.721 1.00 0.00 O ATOM 1015 NE2 GLN P 5 -9.686 -0.314 9.549 1.00 0.00 N ATOM 0 H GLN P 5 -8.226 2.655 7.570 1.00 0.00 H new ATOM 0 HA GLN P 5 -9.217 2.227 4.897 1.00 0.00 H new ATOM 0 HB2 GLN P 5 -10.802 0.710 6.053 1.00 0.00 H new ATOM 0 HB3 GLN P 5 -9.171 0.433 6.631 1.00 0.00 H new ATOM 0 HG2 GLN P 5 -9.692 2.080 8.550 1.00 0.00 H new ATOM 0 HG3 GLN P 5 -11.364 2.044 8.026 1.00 0.00 H new ATOM 0 HE21 GLN P 5 -8.800 0.186 9.620 1.00 0.00 H new ATOM 0 HE22 GLN P 5 -9.821 -1.187 10.059 1.00 0.00 H new ATOM 1024 N THR P 6 -11.416 3.359 4.745 1.00 0.00 N ATOM 1025 CA THR P 6 -12.574 4.218 4.502 1.00 0.00 C ATOM 1026 C THR P 6 -13.534 3.502 3.550 1.00 0.00 C ATOM 1027 O THR P 6 -13.098 2.821 2.622 1.00 0.00 O ATOM 1028 CB THR P 6 -12.132 5.551 3.886 1.00 0.00 C ATOM 1029 OG1 THR P 6 -11.180 6.175 4.737 1.00 0.00 O ATOM 1030 CG2 THR P 6 -13.343 6.473 3.714 1.00 0.00 C ATOM 0 H THR P 6 -11.229 2.696 3.993 1.00 0.00 H new ATOM 0 HA THR P 6 -13.074 4.424 5.449 1.00 0.00 H new ATOM 0 HB THR P 6 -11.683 5.362 2.911 1.00 0.00 H new ATOM 0 HG1 THR P 6 -11.016 7.091 4.429 1.00 0.00 H new ATOM 0 HG21 THR P 6 -13.022 7.418 3.276 1.00 0.00 H new ATOM 0 HG22 THR P 6 -14.072 5.998 3.057 1.00 0.00 H new ATOM 0 HG23 THR P 6 -13.799 6.660 4.686 1.00 0.00 H new ATOM 1038 N ALA P 7 -14.835 3.647 3.790 1.00 0.00 N ATOM 1039 CA ALA P 7 -15.835 2.991 2.946 1.00 0.00 C ATOM 1040 C ALA P 7 -15.685 3.411 1.486 1.00 0.00 C ATOM 1041 O ALA P 7 -15.528 4.594 1.183 1.00 0.00 O ATOM 1042 CB ALA P 7 -17.244 3.336 3.435 1.00 0.00 C ATOM 0 H ALA P 7 -15.220 4.205 4.552 1.00 0.00 H new ATOM 0 HA ALA P 7 -15.677 1.915 3.014 1.00 0.00 H new ATOM 0 HB1 ALA P 7 -17.980 2.843 2.800 1.00 0.00 H new ATOM 0 HB2 ALA P 7 -17.366 2.996 4.463 1.00 0.00 H new ATOM 0 HB3 ALA P 7 -17.391 4.415 3.390 1.00 0.00 H new ATOM 1048 N ARG P 8 -15.745 2.430 0.584 1.00 0.00 N ATOM 1049 CA ARG P 8 -15.623 2.701 -0.847 1.00 0.00 C ATOM 1050 C ARG P 8 -16.686 3.702 -1.288 1.00 0.00 C ATOM 1051 O ARG P 8 -16.435 4.558 -2.136 1.00 0.00 O ATOM 1052 CB ARG P 8 -15.786 1.401 -1.645 1.00 0.00 C ATOM 1053 CG ARG P 8 -14.620 0.454 -1.344 1.00 0.00 C ATOM 1054 CD ARG P 8 -13.339 0.985 -1.994 1.00 0.00 C ATOM 1055 NE ARG P 8 -12.355 -0.086 -2.125 1.00 0.00 N ATOM 1056 CZ ARG P 8 -12.405 -0.954 -3.135 1.00 0.00 C ATOM 1057 NH1 ARG P 8 -13.354 -0.867 -4.026 1.00 0.00 N ATOM 1058 NH2 ARG P 8 -11.504 -1.891 -3.232 1.00 0.00 N ATOM 0 H ARG P 8 -15.877 1.446 0.818 1.00 0.00 H new ATOM 0 HA ARG P 8 -14.635 3.121 -1.036 1.00 0.00 H new ATOM 0 HB2 ARG P 8 -16.731 0.922 -1.387 1.00 0.00 H new ATOM 0 HB3 ARG P 8 -15.821 1.621 -2.712 1.00 0.00 H new ATOM 0 HG2 ARG P 8 -14.482 0.364 -0.267 1.00 0.00 H new ATOM 0 HG3 ARG P 8 -14.843 -0.544 -1.721 1.00 0.00 H new ATOM 0 HD2 ARG P 8 -13.567 1.401 -2.976 1.00 0.00 H new ATOM 0 HD3 ARG P 8 -12.927 1.795 -1.392 1.00 0.00 H new ATOM 0 HE ARG P 8 -11.614 -0.171 -1.429 1.00 0.00 H new ATOM 0 HH11 ARG P 8 -14.059 -0.134 -3.950 1.00 0.00 H new ATOM 0 HH12 ARG P 8 -13.391 -1.532 -4.798 1.00 0.00 H new ATOM 0 HH21 ARG P 8 -10.762 -1.959 -2.535 1.00 0.00 H new ATOM 0 HH22 ARG P 8 -11.541 -2.556 -4.004 1.00 0.00 H new ATOM 1072 N LYS P 9 -17.874 3.585 -0.697 1.00 0.00 N ATOM 1073 CA LYS P 9 -18.979 4.482 -1.022 1.00 0.00 C ATOM 1074 C LYS P 9 -19.381 5.299 0.208 1.00 0.00 C ATOM 1075 O LYS P 9 -18.510 5.583 1.015 1.00 0.00 O ATOM 1076 CB LYS P 9 -20.174 3.665 -1.528 1.00 0.00 C ATOM 1077 CG LYS P 9 -19.822 3.021 -2.872 1.00 0.00 C ATOM 1078 CD LYS P 9 -21.004 2.183 -3.372 1.00 0.00 C ATOM 1079 CE LYS P 9 -22.171 3.102 -3.746 1.00 0.00 C ATOM 1080 NZ LYS P 9 -23.070 2.397 -4.705 1.00 0.00 N ATOM 0 H LYS P 9 -18.095 2.880 0.007 1.00 0.00 H new ATOM 0 HA LYS P 9 -18.659 5.171 -1.804 1.00 0.00 H new ATOM 0 HB2 LYS P 9 -20.435 2.895 -0.802 1.00 0.00 H new ATOM 0 HB3 LYS P 9 -21.047 4.308 -1.639 1.00 0.00 H new ATOM 0 HG2 LYS P 9 -19.577 3.792 -3.602 1.00 0.00 H new ATOM 0 HG3 LYS P 9 -18.938 2.392 -2.764 1.00 0.00 H new ATOM 0 HD2 LYS P 9 -20.703 1.592 -4.237 1.00 0.00 H new ATOM 0 HD3 LYS P 9 -21.316 1.480 -2.599 1.00 0.00 H new ATOM 0 HE2 LYS P 9 -22.726 3.385 -2.852 1.00 0.00 H new ATOM 0 HE3 LYS P 9 -21.795 4.022 -4.193 1.00 0.00 H new ATOM 0 HZ1 LYS P 9 -23.863 3.020 -4.960 1.00 0.00 H new ATOM 0 HZ2 LYS P 9 -22.536 2.148 -5.562 1.00 0.00 H new ATOM 0 HZ3 LYS P 9 -23.439 1.531 -4.263 1.00 0.00 H new TER 1094 LYS P 9 HETATM 1095 ZN ZN A 201 5.337 -1.271 -0.350 1.00 12.50 ZN HETATM 1096 ZN ZN A 401 -3.081 4.878 -5.450 1.00 12.50 ZN