USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 431 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 58 THR OG1 : rot 137:sc= 1.23 USER MOD Set 1.2: A 61 SER OG : rot 100:sc= 1.92 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.322 K(o=0.32,f=-9!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0259 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.065 X(o=-0.065,f=-0.065) USER MOD Single : A 35 GLN : amide:sc= -0.878 X(o=-0.88,f=-0.88) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -121:sc= -0.429 USER MOD Single : A 43 LYS NZ :NH3+ 147:sc= 0.844 (180deg=0.143) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 0.756 K(o=0.76,f=0) USER MOD Single : A 67 TYR OH : rot 180:sc= -0.0152 USER MOD Single : A 68 HIS : no HE2:sc= -0.464 K(o=-0.46,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -18.741 2.728 3.909 1.00 1.00 N ATOM 32 CA GLU A 3 -17.316 2.807 4.184 1.00 1.00 C ATOM 33 C GLU A 3 -16.550 1.814 3.307 1.00 1.00 C ATOM 34 O GLU A 3 -17.079 0.765 2.945 1.00 1.00 O ATOM 35 CB GLU A 3 -17.030 2.562 5.667 1.00 1.00 C ATOM 36 CG GLU A 3 -16.091 3.632 6.228 1.00 1.00 C ATOM 37 CD GLU A 3 -14.693 3.507 5.620 1.00 1.00 C ATOM 38 OE1 GLU A 3 -13.959 2.576 6.128 1.00 1.00 O ATOM 39 OE2 GLU A 3 -14.342 4.272 4.709 1.00 1.00 O ATOM 0 HA GLU A 3 -16.974 3.814 3.943 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -17.965 2.564 6.227 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -16.583 1.576 5.797 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -16.496 4.622 6.018 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -16.030 3.536 7.312 1.00 1.00 H new ATOM 46 N CYS A 4 -15.317 2.181 2.993 1.00 1.00 N ATOM 47 CA CYS A 4 -14.447 1.303 2.229 1.00 1.00 C ATOM 48 C CYS A 4 -13.235 0.955 3.096 1.00 1.00 C ATOM 49 O CYS A 4 -12.731 1.800 3.833 1.00 1.00 O ATOM 50 CB CYS A 4 -14.034 1.934 0.898 1.00 1.00 C ATOM 51 SG CYS A 4 -15.425 2.381 -0.204 1.00 1.00 S ATOM 0 H CYS A 4 -14.899 3.074 3.254 1.00 1.00 H new ATOM 0 HA CYS A 4 -14.983 0.390 1.972 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -13.449 2.830 1.103 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -13.380 1.240 0.371 1.00 1.00 H new ATOM 56 N ASP A 5 -12.802 -0.291 2.978 1.00 1.00 N ATOM 57 CA ASP A 5 -11.466 -0.663 3.412 1.00 1.00 C ATOM 58 C ASP A 5 -10.473 -0.393 2.279 1.00 1.00 C ATOM 59 O ASP A 5 -9.280 -0.219 2.525 1.00 1.00 O ATOM 60 CB ASP A 5 -11.394 -2.152 3.758 1.00 1.00 C ATOM 61 CG ASP A 5 -12.118 -2.552 5.045 1.00 1.00 C ATOM 62 OD1 ASP A 5 -11.789 -1.870 6.090 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.952 -3.469 5.050 1.00 1.00 O ATOM 0 H ASP A 5 -13.352 -1.056 2.588 1.00 1.00 H new ATOM 0 HA ASP A 5 -11.223 -0.075 4.297 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -11.814 -2.723 2.930 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.346 -2.439 3.844 1.00 1.00 H new ATOM 68 N CYS A 6 -11.002 -0.367 1.066 1.00 1.00 N ATOM 69 CA CYS A 6 -10.172 -0.152 -0.108 1.00 1.00 C ATOM 70 C CYS A 6 -10.411 1.273 -0.611 1.00 1.00 C ATOM 71 O CYS A 6 -11.211 2.012 -0.038 1.00 1.00 O ATOM 72 CB CYS A 6 -10.446 -1.193 -1.194 1.00 1.00 C ATOM 73 SG CYS A 6 -10.183 -2.929 -0.676 1.00 1.00 S ATOM 0 H CYS A 6 -11.995 -0.491 0.869 1.00 1.00 H new ATOM 0 HA CYS A 6 -9.122 -0.271 0.160 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -11.476 -1.082 -1.533 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -9.804 -0.983 -2.050 1.00 1.00 H new ATOM 78 N SER A 7 -9.702 1.618 -1.677 1.00 1.00 N ATOM 79 CA SER A 7 -9.970 2.857 -2.385 1.00 1.00 C ATOM 80 C SER A 7 -10.919 2.596 -3.557 1.00 1.00 C ATOM 81 O SER A 7 -11.559 3.518 -4.060 1.00 1.00 O ATOM 82 CB SER A 7 -8.674 3.499 -2.884 1.00 1.00 C ATOM 83 OG SER A 7 -7.678 3.549 -1.867 1.00 1.00 O ATOM 0 H SER A 7 -8.942 1.060 -2.067 1.00 1.00 H new ATOM 0 HA SER A 7 -10.443 3.551 -1.691 1.00 1.00 H new ATOM 0 HB2 SER A 7 -8.294 2.935 -3.736 1.00 1.00 H new ATOM 0 HB3 SER A 7 -8.882 4.509 -3.238 1.00 1.00 H new ATOM 0 HG SER A 7 -6.865 3.964 -2.225 1.00 1.00 H new ATOM 89 N SER A 8 -10.980 1.335 -3.956 1.00 1.00 N ATOM 90 CA SER A 8 -11.764 0.955 -5.120 1.00 1.00 C ATOM 91 C SER A 8 -12.663 -0.235 -4.781 1.00 1.00 C ATOM 92 O SER A 8 -12.296 -1.083 -3.969 1.00 1.00 O ATOM 93 CB SER A 8 -10.858 0.614 -6.306 1.00 1.00 C ATOM 94 OG SER A 8 -10.032 1.714 -6.680 1.00 1.00 O ATOM 0 H SER A 8 -10.500 0.563 -3.495 1.00 1.00 H new ATOM 0 HA SER A 8 -12.387 1.803 -5.404 1.00 1.00 H new ATOM 0 HB2 SER A 8 -10.231 -0.240 -6.049 1.00 1.00 H new ATOM 0 HB3 SER A 8 -11.471 0.315 -7.156 1.00 1.00 H new ATOM 0 HG SER A 8 -9.468 1.456 -7.439 1.00 1.00 H new ATOM 100 N PRO A 9 -13.855 -0.259 -5.436 1.00 1.00 N ATOM 101 CA PRO A 9 -14.751 -1.397 -5.317 1.00 1.00 C ATOM 102 C PRO A 9 -14.239 -2.587 -6.131 1.00 1.00 C ATOM 103 O PRO A 9 -14.551 -3.736 -5.821 1.00 1.00 O ATOM 104 CB PRO A 9 -16.100 -0.886 -5.795 1.00 1.00 C ATOM 105 CG PRO A 9 -15.809 0.371 -6.598 1.00 1.00 C ATOM 106 CD PRO A 9 -14.378 0.790 -6.306 1.00 1.00 C ATOM 0 HA PRO A 9 -14.821 -1.773 -4.296 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -16.606 -1.632 -6.408 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -16.756 -0.668 -4.952 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -15.942 0.183 -7.663 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -16.503 1.167 -6.326 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -13.794 0.872 -7.223 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -14.342 1.764 -5.818 1.00 1.00 H new ATOM 114 N GLU A 10 -13.460 -2.271 -7.155 1.00 1.00 N ATOM 115 CA GLU A 10 -12.936 -3.296 -8.040 1.00 1.00 C ATOM 116 C GLU A 10 -11.724 -3.979 -7.403 1.00 1.00 C ATOM 117 O GLU A 10 -11.257 -5.006 -7.892 1.00 1.00 O ATOM 118 CB GLU A 10 -12.579 -2.711 -9.408 1.00 1.00 C ATOM 119 CG GLU A 10 -13.807 -2.089 -10.075 1.00 1.00 C ATOM 120 CD GLU A 10 -14.881 -3.147 -10.341 1.00 1.00 C ATOM 121 OE1 GLU A 10 -14.750 -3.940 -11.284 1.00 1.00 O ATOM 122 OE2 GLU A 10 -15.880 -3.126 -9.525 1.00 1.00 O ATOM 0 H GLU A 10 -13.179 -1.319 -7.391 1.00 1.00 H new ATOM 0 HA GLU A 10 -13.712 -4.046 -8.194 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -11.801 -1.956 -9.293 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -12.171 -3.494 -10.047 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -14.214 -1.305 -9.437 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -13.516 -1.617 -11.013 1.00 1.00 H new ATOM 129 N ASN A 11 -11.250 -3.380 -6.321 1.00 1.00 N ATOM 130 CA ASN A 11 -10.190 -3.987 -5.533 1.00 1.00 C ATOM 131 C ASN A 11 -10.640 -5.372 -5.062 1.00 1.00 C ATOM 132 O ASN A 11 -11.660 -5.500 -4.386 1.00 1.00 O ATOM 133 CB ASN A 11 -9.873 -3.147 -4.295 1.00 1.00 C ATOM 134 CG ASN A 11 -8.523 -3.543 -3.694 1.00 1.00 C ATOM 135 OD1 ASN A 11 -8.238 -4.705 -3.455 1.00 1.00 O ATOM 136 ND2 ASN A 11 -7.710 -2.515 -3.463 1.00 1.00 N ATOM 0 H ASN A 11 -11.580 -2.481 -5.971 1.00 1.00 H new ATOM 0 HA ASN A 11 -9.301 -4.055 -6.160 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -9.860 -2.090 -4.562 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.659 -3.278 -3.551 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -6.786 -2.676 -3.062 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -8.011 -1.566 -3.687 1.00 1.00 H new ATOM 143 N PRO A 12 -9.838 -6.400 -5.448 1.00 1.00 N ATOM 144 CA PRO A 12 -10.209 -7.779 -5.181 1.00 1.00 C ATOM 145 C PRO A 12 -10.002 -8.127 -3.706 1.00 1.00 C ATOM 146 O PRO A 12 -10.382 -9.209 -3.260 1.00 1.00 O ATOM 147 CB PRO A 12 -9.340 -8.607 -6.114 1.00 1.00 C ATOM 148 CG PRO A 12 -8.193 -7.700 -6.530 1.00 1.00 C ATOM 149 CD PRO A 12 -8.562 -6.277 -6.147 1.00 1.00 C ATOM 0 HA PRO A 12 -11.266 -7.973 -5.364 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -8.969 -9.500 -5.612 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -9.908 -8.942 -6.982 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -7.270 -8.001 -6.035 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -8.018 -7.773 -7.603 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -7.802 -5.829 -5.507 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -8.653 -5.641 -7.027 1.00 1.00 H new ATOM 157 N CYS A 13 -9.401 -7.188 -2.989 1.00 1.00 N ATOM 158 CA CYS A 13 -9.312 -7.295 -1.542 1.00 1.00 C ATOM 159 C CYS A 13 -10.696 -7.013 -0.954 1.00 1.00 C ATOM 160 O CYS A 13 -11.024 -7.497 0.129 1.00 1.00 O ATOM 161 CB CYS A 13 -8.246 -6.357 -0.970 1.00 1.00 C ATOM 162 SG CYS A 13 -6.601 -6.493 -1.761 1.00 1.00 S ATOM 0 H CYS A 13 -8.971 -6.351 -3.383 1.00 1.00 H new ATOM 0 HA CYS A 13 -9.000 -8.303 -1.267 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.596 -5.329 -1.067 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.139 -6.558 0.096 1.00 1.00 H new ATOM 167 N CYS A 14 -11.469 -6.231 -1.692 1.00 1.00 N ATOM 168 CA CYS A 14 -12.768 -5.791 -1.209 1.00 1.00 C ATOM 169 C CYS A 14 -13.845 -6.395 -2.112 1.00 1.00 C ATOM 170 O CYS A 14 -13.629 -6.574 -3.309 1.00 1.00 O ATOM 171 CB CYS A 14 -12.861 -4.266 -1.148 1.00 1.00 C ATOM 172 SG CYS A 14 -11.891 -3.489 0.195 1.00 1.00 S ATOM 0 H CYS A 14 -11.222 -5.890 -2.621 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.917 -6.138 -0.187 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.526 -3.858 -2.102 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -13.907 -3.985 -1.030 1.00 1.00 H new ATOM 177 N ASP A 15 -14.984 -6.690 -1.502 1.00 1.00 N ATOM 178 CA ASP A 15 -16.209 -6.887 -2.260 1.00 1.00 C ATOM 179 C ASP A 15 -16.737 -5.530 -2.729 1.00 1.00 C ATOM 180 O ASP A 15 -16.554 -4.520 -2.051 1.00 1.00 O ATOM 181 CB ASP A 15 -17.290 -7.543 -1.398 1.00 1.00 C ATOM 182 CG ASP A 15 -18.526 -8.019 -2.164 1.00 1.00 C ATOM 183 OD1 ASP A 15 -18.453 -9.222 -2.624 1.00 1.00 O ATOM 184 OD2 ASP A 15 -19.509 -7.278 -2.313 1.00 1.00 O ATOM 0 H ASP A 15 -15.085 -6.797 -0.493 1.00 1.00 H new ATOM 0 HA ASP A 15 -15.981 -7.534 -3.107 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -16.852 -8.395 -0.879 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.606 -6.832 -0.634 1.00 1.00 H new ATOM 189 N ALA A 16 -17.381 -5.551 -3.887 1.00 1.00 N ATOM 190 CA ALA A 16 -17.802 -4.317 -4.531 1.00 1.00 C ATOM 191 C ALA A 16 -18.956 -3.700 -3.736 1.00 1.00 C ATOM 192 O ALA A 16 -19.070 -2.480 -3.646 1.00 1.00 O ATOM 193 CB ALA A 16 -18.183 -4.604 -5.985 1.00 1.00 C ATOM 0 H ALA A 16 -17.621 -6.402 -4.396 1.00 1.00 H new ATOM 0 HA ALA A 16 -16.987 -3.593 -4.545 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -18.499 -3.679 -6.468 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -17.322 -5.013 -6.513 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -19.001 -5.324 -6.011 1.00 1.00 H new ATOM 199 N ALA A 17 -19.782 -4.574 -3.180 1.00 1.00 N ATOM 200 CA ALA A 17 -21.028 -4.143 -2.569 1.00 1.00 C ATOM 201 C ALA A 17 -20.724 -3.450 -1.238 1.00 1.00 C ATOM 202 O ALA A 17 -21.275 -2.390 -0.946 1.00 1.00 O ATOM 203 CB ALA A 17 -21.959 -5.344 -2.402 1.00 1.00 C ATOM 0 H ALA A 17 -19.613 -5.579 -3.140 1.00 1.00 H new ATOM 0 HA ALA A 17 -21.539 -3.423 -3.208 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -22.893 -5.019 -1.944 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -22.167 -5.782 -3.378 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -21.482 -6.088 -1.765 1.00 1.00 H new ATOM 209 N THR A 18 -19.849 -4.079 -0.468 1.00 1.00 N ATOM 210 CA THR A 18 -19.462 -3.535 0.823 1.00 1.00 C ATOM 211 C THR A 18 -18.370 -2.478 0.651 1.00 1.00 C ATOM 212 O THR A 18 -18.303 -1.519 1.418 1.00 1.00 O ATOM 213 CB THR A 18 -19.043 -4.700 1.721 1.00 1.00 C ATOM 214 OG1 THR A 18 -17.900 -5.248 1.070 1.00 1.00 O ATOM 215 CG2 THR A 18 -20.061 -5.843 1.710 1.00 1.00 C ATOM 0 H THR A 18 -19.397 -4.960 -0.713 1.00 1.00 H new ATOM 0 HA THR A 18 -20.296 -3.021 1.301 1.00 1.00 H new ATOM 0 HB THR A 18 -18.910 -4.341 2.742 1.00 1.00 H new ATOM 0 HG1 THR A 18 -17.562 -6.009 1.587 1.00 1.00 H new ATOM 0 HG21 THR A 18 -19.716 -6.644 2.363 1.00 1.00 H new ATOM 0 HG22 THR A 18 -21.024 -5.476 2.064 1.00 1.00 H new ATOM 0 HG23 THR A 18 -20.169 -6.224 0.695 1.00 1.00 H new ATOM 223 N CYS A 19 -17.541 -2.689 -0.361 1.00 1.00 N ATOM 224 CA CYS A 19 -16.357 -1.867 -0.543 1.00 1.00 C ATOM 225 C CYS A 19 -15.344 -2.239 0.541 1.00 1.00 C ATOM 226 O CYS A 19 -14.403 -1.490 0.800 1.00 1.00 O ATOM 227 CB CYS A 19 -16.695 -0.375 -0.520 1.00 1.00 C ATOM 228 SG CYS A 19 -15.510 0.694 -1.415 1.00 1.00 S ATOM 0 H CYS A 19 -17.666 -3.418 -1.064 1.00 1.00 H new ATOM 0 HA CYS A 19 -15.925 -2.059 -1.525 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -17.686 -0.235 -0.951 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -16.749 -0.045 0.517 1.00 1.00 H new ATOM 233 N LYS A 20 -15.570 -3.396 1.147 1.00 1.00 N ATOM 234 CA LYS A 20 -14.829 -3.774 2.338 1.00 1.00 C ATOM 235 C LYS A 20 -14.335 -5.214 2.189 1.00 1.00 C ATOM 236 O LYS A 20 -14.802 -5.948 1.319 1.00 1.00 O ATOM 237 CB LYS A 20 -15.674 -3.540 3.591 1.00 1.00 C ATOM 238 CG LYS A 20 -15.613 -2.076 4.030 1.00 1.00 C ATOM 239 CD LYS A 20 -16.464 -1.841 5.280 1.00 1.00 C ATOM 240 CE LYS A 20 -17.955 -1.875 4.941 1.00 1.00 C ATOM 241 NZ LYS A 20 -18.755 -1.345 6.069 1.00 1.00 N ATOM 0 H LYS A 20 -16.256 -4.084 0.835 1.00 1.00 H new ATOM 0 HA LYS A 20 -13.947 -3.144 2.455 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -16.708 -3.821 3.394 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -15.318 -4.180 4.398 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -14.579 -1.796 4.232 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -15.964 -1.435 3.221 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -16.239 -2.603 6.026 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -16.210 -0.878 5.722 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -18.144 -1.285 4.044 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -18.261 -2.898 4.719 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -19.765 -1.375 5.823 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -18.588 -1.925 6.916 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -18.475 -0.362 6.262 1.00 1.00 H new ATOM 254 N LEU A 21 -13.395 -5.575 3.050 1.00 1.00 N ATOM 255 CA LEU A 21 -12.589 -6.763 2.823 1.00 1.00 C ATOM 256 C LEU A 21 -13.502 -7.987 2.743 1.00 1.00 C ATOM 257 O LEU A 21 -14.396 -8.154 3.570 1.00 1.00 O ATOM 258 CB LEU A 21 -11.496 -6.880 3.888 1.00 1.00 C ATOM 259 CG LEU A 21 -10.510 -5.713 3.968 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.784 -5.700 5.315 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.534 -5.738 2.790 1.00 1.00 C ATOM 0 H LEU A 21 -13.173 -5.066 3.906 1.00 1.00 H new ATOM 0 HA LEU A 21 -12.067 -6.692 1.869 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.975 -6.993 4.861 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.932 -7.794 3.703 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.074 -4.783 3.898 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.089 -4.861 5.346 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.512 -5.598 6.120 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.233 -6.632 5.440 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.844 -4.898 2.871 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.972 -6.672 2.803 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -10.090 -5.662 1.855 1.00 1.00 H new ATOM 273 N ARG A 22 -13.246 -8.812 1.738 1.00 1.00 N ATOM 274 CA ARG A 22 -13.621 -10.214 1.806 1.00 1.00 C ATOM 275 C ARG A 22 -12.618 -10.991 2.661 1.00 1.00 C ATOM 276 O ARG A 22 -12.958 -11.466 3.745 1.00 1.00 O ATOM 277 CB ARG A 22 -13.679 -10.836 0.409 1.00 1.00 C ATOM 278 CG ARG A 22 -14.484 -9.957 -0.550 1.00 1.00 C ATOM 279 CD ARG A 22 -13.629 -9.519 -1.741 1.00 1.00 C ATOM 280 NE ARG A 22 -13.213 -10.702 -2.527 1.00 1.00 N ATOM 281 CZ ARG A 22 -13.185 -10.742 -3.877 1.00 1.00 C ATOM 282 NH1 ARG A 22 -13.214 -9.601 -4.596 1.00 1.00 N ATOM 283 NH2 ARG A 22 -13.128 -11.913 -4.481 1.00 1.00 N ATOM 0 H ARG A 22 -12.783 -8.536 0.872 1.00 1.00 H new ATOM 0 HA ARG A 22 -14.611 -10.271 2.259 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -12.668 -10.969 0.024 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -14.131 -11.826 0.466 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -15.356 -10.505 -0.906 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -14.854 -9.079 -0.021 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -14.194 -8.833 -2.372 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -12.750 -8.978 -1.389 1.00 1.00 H new ATOM 0 HE ARG A 22 -12.930 -11.539 -2.018 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -13.257 -8.700 -4.121 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -13.193 -9.640 -5.615 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -13.106 -12.771 -3.929 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -13.106 -11.961 -5.500 1.00 1.00 H new ATOM 296 N PRO A 23 -11.371 -11.100 2.130 1.00 1.00 N ATOM 297 CA PRO A 23 -10.576 -12.299 2.327 1.00 1.00 C ATOM 298 C PRO A 23 -10.012 -12.356 3.749 1.00 1.00 C ATOM 299 O PRO A 23 -10.393 -11.557 4.603 1.00 1.00 O ATOM 300 CB PRO A 23 -9.493 -12.232 1.262 1.00 1.00 C ATOM 301 CG PRO A 23 -9.441 -10.782 0.811 1.00 1.00 C ATOM 302 CD PRO A 23 -10.688 -10.086 1.330 1.00 1.00 C ATOM 0 HA PRO A 23 -11.161 -13.213 2.225 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -8.531 -12.551 1.663 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -9.725 -12.893 0.427 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -8.545 -10.295 1.195 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -9.395 -10.722 -0.276 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -10.433 -9.213 1.931 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -11.317 -9.737 0.511 1.00 1.00 H new ATOM 310 N GLY A 24 -9.114 -13.307 3.958 1.00 1.00 N ATOM 311 CA GLY A 24 -8.226 -13.258 5.106 1.00 1.00 C ATOM 312 C GLY A 24 -7.182 -12.152 4.945 1.00 1.00 C ATOM 313 O GLY A 24 -5.988 -12.430 4.840 1.00 1.00 O ATOM 0 H GLY A 24 -8.982 -14.116 3.351 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -8.807 -13.086 6.012 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -7.727 -14.220 5.225 1.00 1.00 H new ATOM 317 N ALA A 25 -7.669 -10.920 4.930 1.00 1.00 N ATOM 318 CA ALA A 25 -6.823 -9.784 4.606 1.00 1.00 C ATOM 319 C ALA A 25 -6.820 -8.804 5.780 1.00 1.00 C ATOM 320 O ALA A 25 -7.723 -8.826 6.615 1.00 1.00 O ATOM 321 CB ALA A 25 -7.311 -9.138 3.308 1.00 1.00 C ATOM 0 H ALA A 25 -8.639 -10.683 5.137 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.794 -10.106 4.443 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.676 -8.286 3.065 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.265 -9.867 2.499 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.340 -8.800 3.434 1.00 1.00 H new ATOM 327 N GLN A 26 -5.794 -7.965 5.808 1.00 1.00 N ATOM 328 CA GLN A 26 -5.645 -6.999 6.882 1.00 1.00 C ATOM 329 C GLN A 26 -6.017 -5.598 6.392 1.00 1.00 C ATOM 330 O GLN A 26 -6.587 -4.806 7.141 1.00 1.00 O ATOM 331 CB GLN A 26 -4.224 -7.023 7.448 1.00 1.00 C ATOM 332 CG GLN A 26 -4.009 -8.246 8.342 1.00 1.00 C ATOM 333 CD GLN A 26 -4.652 -8.041 9.715 1.00 1.00 C ATOM 334 OE1 GLN A 26 -5.680 -8.611 10.039 1.00 1.00 O ATOM 335 NE2 GLN A 26 -3.989 -7.198 10.501 1.00 1.00 N ATOM 0 H GLN A 26 -5.058 -7.935 5.103 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.326 -7.273 7.688 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.503 -7.035 6.630 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.042 -6.113 8.020 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.435 -9.129 7.865 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -2.941 -8.431 8.460 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -3.133 -6.755 10.167 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -4.336 -6.995 11.438 1.00 1.00 H new ATOM 344 N CYS A 27 -5.679 -5.336 5.138 1.00 1.00 N ATOM 345 CA CYS A 27 -5.979 -4.048 4.536 1.00 1.00 C ATOM 346 C CYS A 27 -6.309 -4.274 3.060 1.00 1.00 C ATOM 347 O CYS A 27 -6.162 -5.382 2.550 1.00 1.00 O ATOM 348 CB CYS A 27 -4.829 -3.056 4.719 1.00 1.00 C ATOM 349 SG CYS A 27 -3.180 -3.698 4.248 1.00 1.00 S ATOM 0 H CYS A 27 -5.200 -5.994 4.522 1.00 1.00 H new ATOM 0 HA CYS A 27 -6.839 -3.601 5.035 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -5.039 -2.165 4.128 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -4.798 -2.746 5.763 1.00 1.00 H new ATOM 354 N GLY A 28 -6.750 -3.203 2.415 1.00 1.00 N ATOM 355 CA GLY A 28 -6.896 -3.207 0.969 1.00 1.00 C ATOM 356 C GLY A 28 -5.761 -2.427 0.302 1.00 1.00 C ATOM 357 O GLY A 28 -5.083 -2.946 -0.582 1.00 1.00 O ATOM 0 H GLY A 28 -7.011 -2.327 2.867 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -6.901 -4.234 0.603 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -7.855 -2.767 0.695 1.00 1.00 H new ATOM 361 N GLU A 29 -5.593 -1.192 0.750 1.00 1.00 N ATOM 362 CA GLU A 29 -4.728 -0.254 0.053 1.00 1.00 C ATOM 363 C GLU A 29 -3.984 0.629 1.057 1.00 1.00 C ATOM 364 O GLU A 29 -4.310 0.637 2.243 1.00 1.00 O ATOM 365 CB GLU A 29 -5.527 0.595 -0.939 1.00 1.00 C ATOM 366 CG GLU A 29 -6.147 -0.278 -2.031 1.00 1.00 C ATOM 367 CD GLU A 29 -6.684 0.581 -3.178 1.00 1.00 C ATOM 368 OE1 GLU A 29 -6.007 1.521 -3.619 1.00 1.00 O ATOM 369 OE2 GLU A 29 -7.850 0.241 -3.615 1.00 1.00 O ATOM 0 H GLU A 29 -6.041 -0.818 1.587 1.00 1.00 H new ATOM 0 HA GLU A 29 -3.992 -0.822 -0.516 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.312 1.136 -0.411 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -4.875 1.342 -1.392 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -5.401 -0.975 -2.412 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -6.955 -0.875 -1.609 1.00 1.00 H new ATOM 376 N GLY A 30 -2.998 1.351 0.544 1.00 1.00 N ATOM 377 CA GLY A 30 -2.018 1.995 1.401 1.00 1.00 C ATOM 378 C GLY A 30 -0.595 1.695 0.928 1.00 1.00 C ATOM 379 O GLY A 30 -0.343 0.651 0.329 1.00 1.00 O ATOM 0 H GLY A 30 -2.857 1.504 -0.455 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -2.184 3.072 1.404 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -2.144 1.650 2.427 1.00 1.00 H new ATOM 383 N LEU A 31 0.299 2.630 1.213 1.00 1.00 N ATOM 384 CA LEU A 31 1.651 2.559 0.686 1.00 1.00 C ATOM 385 C LEU A 31 2.350 1.321 1.251 1.00 1.00 C ATOM 386 O LEU A 31 3.237 0.758 0.612 1.00 1.00 O ATOM 387 CB LEU A 31 2.401 3.866 0.956 1.00 1.00 C ATOM 388 CG LEU A 31 1.858 5.109 0.249 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.346 6.387 0.935 1.00 1.00 C ATOM 390 CD2 LEU A 31 2.208 5.088 -1.240 1.00 1.00 C ATOM 0 H LEU A 31 0.113 3.441 1.803 1.00 1.00 H new ATOM 0 HA LEU A 31 1.632 2.448 -0.398 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.393 4.051 2.030 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.442 3.731 0.663 1.00 1.00 H new ATOM 0 HG LEU A 31 0.771 5.098 0.325 1.00 1.00 H new ATOM 0 HD11 LEU A 31 1.946 7.256 0.413 1.00 1.00 H new ATOM 0 HD12 LEU A 31 2.005 6.397 1.970 1.00 1.00 H new ATOM 0 HD13 LEU A 31 3.435 6.419 0.911 1.00 1.00 H new ATOM 0 HD21 LEU A 31 1.811 5.982 -1.720 1.00 1.00 H new ATOM 0 HD22 LEU A 31 3.291 5.063 -1.359 1.00 1.00 H new ATOM 0 HD23 LEU A 31 1.772 4.203 -1.704 1.00 1.00 H new ATOM 402 N CYS A 32 1.924 0.933 2.445 1.00 1.00 N ATOM 403 CA CYS A 32 2.581 -0.149 3.158 1.00 1.00 C ATOM 404 C CYS A 32 1.640 -1.356 3.169 1.00 1.00 C ATOM 405 O CYS A 32 1.870 -2.320 3.899 1.00 1.00 O ATOM 406 CB CYS A 32 2.988 0.271 4.572 1.00 1.00 C ATOM 407 SG CYS A 32 4.046 -0.934 5.455 1.00 1.00 S ATOM 0 H CYS A 32 1.132 1.349 2.936 1.00 1.00 H new ATOM 0 HA CYS A 32 3.507 -0.416 2.649 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.515 1.223 4.516 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.086 0.440 5.160 1.00 1.00 H new ATOM 412 N CYS A 33 0.601 -1.264 2.352 1.00 1.00 N ATOM 413 CA CYS A 33 -0.325 -2.372 2.194 1.00 1.00 C ATOM 414 C CYS A 33 0.000 -3.089 0.883 1.00 1.00 C ATOM 415 O CYS A 33 -0.106 -2.504 -0.193 1.00 1.00 O ATOM 416 CB CYS A 33 -1.782 -1.901 2.239 1.00 1.00 C ATOM 417 SG CYS A 33 -3.022 -3.246 2.275 1.00 1.00 S ATOM 0 H CYS A 33 0.380 -0.440 1.793 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.208 -3.067 3.025 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.920 -1.275 3.121 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.973 -1.273 1.369 1.00 1.00 H new ATOM 422 N GLU A 34 0.394 -4.348 1.016 1.00 1.00 N ATOM 423 CA GLU A 34 0.603 -5.194 -0.146 1.00 1.00 C ATOM 424 C GLU A 34 -0.008 -6.577 0.086 1.00 1.00 C ATOM 425 O GLU A 34 0.041 -7.101 1.198 1.00 1.00 O ATOM 426 CB GLU A 34 2.092 -5.301 -0.485 1.00 1.00 C ATOM 427 CG GLU A 34 2.658 -3.945 -0.906 1.00 1.00 C ATOM 428 CD GLU A 34 4.058 -4.097 -1.507 1.00 1.00 C ATOM 429 OE1 GLU A 34 4.869 -4.826 -0.819 1.00 1.00 O ATOM 430 OE2 GLU A 34 4.337 -3.537 -2.578 1.00 1.00 O ATOM 0 H GLU A 34 0.574 -4.802 1.912 1.00 1.00 H new ATOM 0 HA GLU A 34 0.102 -4.737 -0.999 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.639 -5.675 0.380 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.234 -6.024 -1.289 1.00 1.00 H new ATOM 0 HG2 GLU A 34 1.994 -3.480 -1.635 1.00 1.00 H new ATOM 0 HG3 GLU A 34 2.699 -3.280 -0.043 1.00 1.00 H new ATOM 437 N GLN A 35 -0.569 -7.127 -0.980 1.00 1.00 N ATOM 438 CA GLN A 35 -1.239 -8.413 -0.893 1.00 1.00 C ATOM 439 C GLN A 35 -2.406 -8.338 0.094 1.00 1.00 C ATOM 440 O GLN A 35 -2.720 -9.319 0.766 1.00 1.00 O ATOM 441 CB GLN A 35 -0.257 -9.518 -0.497 1.00 1.00 C ATOM 442 CG GLN A 35 -0.513 -10.793 -1.303 1.00 1.00 C ATOM 443 CD GLN A 35 -1.883 -11.386 -0.973 1.00 1.00 C ATOM 444 OE1 GLN A 35 -2.859 -11.192 -1.678 1.00 1.00 O ATOM 445 NE2 GLN A 35 -1.902 -12.119 0.138 1.00 1.00 N ATOM 0 H GLN A 35 -0.573 -6.706 -1.909 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.636 -8.661 -1.877 1.00 1.00 H new ATOM 0 HB2 GLN A 35 0.765 -9.178 -0.663 1.00 1.00 H new ATOM 0 HB3 GLN A 35 -0.353 -9.731 0.568 1.00 1.00 H new ATOM 0 HG2 GLN A 35 -0.456 -10.571 -2.369 1.00 1.00 H new ATOM 0 HG3 GLN A 35 0.265 -11.525 -1.088 1.00 1.00 H new ATOM 0 HE21 GLN A 35 -1.048 -12.242 0.683 1.00 1.00 H new ATOM 0 HE22 GLN A 35 -2.770 -12.558 0.445 1.00 1.00 H new ATOM 454 N CYS A 36 -3.017 -7.164 0.150 1.00 1.00 N ATOM 455 CA CYS A 36 -4.156 -6.954 1.027 1.00 1.00 C ATOM 456 C CYS A 36 -3.687 -7.129 2.472 1.00 1.00 C ATOM 457 O CYS A 36 -4.490 -7.416 3.358 1.00 1.00 O ATOM 458 CB CYS A 36 -5.314 -7.892 0.684 1.00 1.00 C ATOM 459 SG CYS A 36 -5.653 -8.072 -1.105 1.00 1.00 S ATOM 0 H CYS A 36 -2.745 -6.348 -0.398 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.542 -5.944 0.892 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -5.101 -8.877 1.100 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -6.216 -7.527 1.175 1.00 1.00 H new ATOM 464 N LYS A 37 -2.388 -6.950 2.666 1.00 1.00 N ATOM 465 CA LYS A 37 -1.778 -7.234 3.953 1.00 1.00 C ATOM 466 C LYS A 37 -0.739 -6.157 4.269 1.00 1.00 C ATOM 467 O LYS A 37 -0.360 -5.378 3.395 1.00 1.00 O ATOM 468 CB LYS A 37 -1.214 -8.657 3.976 1.00 1.00 C ATOM 469 CG LYS A 37 -2.336 -9.688 4.119 1.00 1.00 C ATOM 470 CD LYS A 37 -1.778 -11.113 4.081 1.00 1.00 C ATOM 471 CE LYS A 37 -2.901 -12.143 4.204 1.00 1.00 C ATOM 472 NZ LYS A 37 -2.356 -13.518 4.121 1.00 1.00 N ATOM 0 H LYS A 37 -1.742 -6.612 1.953 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.526 -7.198 4.745 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.656 -8.846 3.059 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.512 -8.761 4.803 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -2.866 -9.526 5.057 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -3.061 -9.556 3.316 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -1.235 -11.270 3.149 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -1.063 -11.250 4.893 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -3.423 -12.009 5.151 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -3.633 -11.987 3.412 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -3.132 -14.205 4.206 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -1.878 -13.647 3.206 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -1.674 -13.668 4.892 1.00 1.00 H new ATOM 485 N PHE A 38 -0.307 -6.145 5.521 1.00 1.00 N ATOM 486 CA PHE A 38 0.706 -5.197 5.955 1.00 1.00 C ATOM 487 C PHE A 38 2.109 -5.694 5.599 1.00 1.00 C ATOM 488 O PHE A 38 2.499 -6.794 5.985 1.00 1.00 O ATOM 489 CB PHE A 38 0.590 -5.083 7.477 1.00 1.00 C ATOM 490 CG PHE A 38 -0.567 -4.200 7.948 1.00 1.00 C ATOM 491 CD1 PHE A 38 -1.830 -4.440 7.504 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.331 -3.175 8.810 1.00 1.00 C ATOM 493 CE1 PHE A 38 -2.903 -3.619 7.942 1.00 1.00 C ATOM 494 CE2 PHE A 38 -1.405 -2.354 9.247 1.00 1.00 C ATOM 495 CZ PHE A 38 -2.668 -2.595 8.804 1.00 1.00 C ATOM 0 H PHE A 38 -0.640 -6.777 6.249 1.00 1.00 H new ATOM 0 HA PHE A 38 0.553 -4.237 5.462 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.466 -6.081 7.898 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.523 -4.683 7.873 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -2.017 -5.254 6.819 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.672 -2.985 9.162 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -3.906 -3.809 7.590 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -1.219 -1.539 9.931 1.00 1.00 H new ATOM 0 HZ PHE A 38 -3.485 -1.972 9.137 1.00 1.00 H new ATOM 505 N SER A 39 2.829 -4.858 4.864 1.00 1.00 N ATOM 506 CA SER A 39 4.166 -5.213 4.421 1.00 1.00 C ATOM 507 C SER A 39 5.096 -5.362 5.627 1.00 1.00 C ATOM 508 O SER A 39 4.757 -4.939 6.732 1.00 1.00 O ATOM 509 CB SER A 39 4.720 -4.168 3.450 1.00 1.00 C ATOM 510 OG SER A 39 6.141 -4.092 3.502 1.00 1.00 O ATOM 0 H SER A 39 2.511 -3.936 4.565 1.00 1.00 H new ATOM 0 HA SER A 39 4.109 -6.166 3.895 1.00 1.00 H new ATOM 0 HB2 SER A 39 4.407 -4.414 2.435 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.296 -3.192 3.687 1.00 1.00 H new ATOM 0 HG SER A 39 6.411 -3.183 3.751 1.00 1.00 H new ATOM 516 N ARG A 40 6.249 -5.963 5.375 1.00 1.00 N ATOM 517 CA ARG A 40 7.230 -6.173 6.426 1.00 1.00 C ATOM 518 C ARG A 40 7.934 -4.858 6.764 1.00 1.00 C ATOM 519 O ARG A 40 8.052 -3.976 5.914 1.00 1.00 O ATOM 520 CB ARG A 40 8.273 -7.210 6.007 1.00 1.00 C ATOM 521 CG ARG A 40 7.666 -8.615 5.970 1.00 1.00 C ATOM 522 CD ARG A 40 8.697 -9.644 5.503 1.00 1.00 C ATOM 523 NE ARG A 40 8.099 -10.999 5.512 1.00 1.00 N ATOM 524 CZ ARG A 40 8.012 -11.779 6.609 1.00 1.00 C ATOM 525 NH1 ARG A 40 8.409 -11.317 7.812 1.00 1.00 N ATOM 526 NH2 ARG A 40 7.533 -13.004 6.486 1.00 1.00 N ATOM 0 H ARG A 40 6.526 -6.312 4.457 1.00 1.00 H new ATOM 0 HA ARG A 40 6.701 -6.542 7.305 1.00 1.00 H new ATOM 0 HB2 ARG A 40 8.670 -6.955 5.024 1.00 1.00 H new ATOM 0 HB3 ARG A 40 9.111 -7.190 6.704 1.00 1.00 H new ATOM 0 HG2 ARG A 40 7.301 -8.884 6.961 1.00 1.00 H new ATOM 0 HG3 ARG A 40 6.806 -8.626 5.300 1.00 1.00 H new ATOM 0 HD2 ARG A 40 9.042 -9.396 4.499 1.00 1.00 H new ATOM 0 HD3 ARG A 40 9.570 -9.618 6.155 1.00 1.00 H new ATOM 0 HE ARG A 40 7.730 -11.365 4.634 1.00 1.00 H new ATOM 0 HH11 ARG A 40 8.779 -10.370 7.898 1.00 1.00 H new ATOM 0 HH12 ARG A 40 8.339 -11.914 8.636 1.00 1.00 H new ATOM 0 HH21 ARG A 40 7.236 -13.346 5.572 1.00 1.00 H new ATOM 0 HH22 ARG A 40 7.460 -13.608 7.305 1.00 1.00 H new ATOM 539 N ALA A 41 8.385 -4.768 8.007 1.00 1.00 N ATOM 540 CA ALA A 41 9.008 -3.547 8.490 1.00 1.00 C ATOM 541 C ALA A 41 10.367 -3.370 7.808 1.00 1.00 C ATOM 542 O ALA A 41 11.144 -4.318 7.708 1.00 1.00 O ATOM 543 CB ALA A 41 9.123 -3.601 10.014 1.00 1.00 C ATOM 0 H ALA A 41 8.331 -5.520 8.694 1.00 1.00 H new ATOM 0 HA ALA A 41 8.398 -2.679 8.240 1.00 1.00 H new ATOM 0 HB1 ALA A 41 9.590 -2.685 10.376 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.129 -3.699 10.451 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.732 -4.458 10.303 1.00 1.00 H new ATOM 549 N GLY A 42 10.611 -2.148 7.358 1.00 1.00 N ATOM 550 CA GLY A 42 11.911 -1.800 6.806 1.00 1.00 C ATOM 551 C GLY A 42 11.875 -1.806 5.276 1.00 1.00 C ATOM 552 O GLY A 42 12.801 -1.320 4.629 1.00 1.00 O ATOM 0 H GLY A 42 9.932 -1.387 7.364 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.210 -0.814 7.163 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.661 -2.508 7.159 1.00 1.00 H new ATOM 556 N LYS A 43 10.799 -2.363 4.743 1.00 1.00 N ATOM 557 CA LYS A 43 10.578 -2.342 3.306 1.00 1.00 C ATOM 558 C LYS A 43 10.311 -0.904 2.857 1.00 1.00 C ATOM 559 O LYS A 43 9.444 -0.229 3.411 1.00 1.00 O ATOM 560 CB LYS A 43 9.471 -3.324 2.920 1.00 1.00 C ATOM 561 CG LYS A 43 9.388 -3.485 1.401 1.00 1.00 C ATOM 562 CD LYS A 43 7.993 -3.949 0.974 1.00 1.00 C ATOM 563 CE LYS A 43 7.026 -2.767 0.888 1.00 1.00 C ATOM 564 NZ LYS A 43 7.320 -1.941 -0.305 1.00 1.00 N ATOM 0 H LYS A 43 10.070 -2.832 5.280 1.00 1.00 H new ATOM 0 HA LYS A 43 11.469 -2.680 2.778 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.661 -4.293 3.382 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.515 -2.970 3.305 1.00 1.00 H new ATOM 0 HG2 LYS A 43 9.623 -2.537 0.918 1.00 1.00 H new ATOM 0 HG3 LYS A 43 10.133 -4.207 1.067 1.00 1.00 H new ATOM 0 HD2 LYS A 43 8.052 -4.447 0.006 1.00 1.00 H new ATOM 0 HD3 LYS A 43 7.615 -4.682 1.687 1.00 1.00 H new ATOM 0 HE2 LYS A 43 6.000 -3.132 0.841 1.00 1.00 H new ATOM 0 HE3 LYS A 43 7.107 -2.158 1.788 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 6.436 -1.538 -0.674 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 7.969 -1.171 -0.043 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 7.763 -2.533 -1.037 1.00 1.00 H new ATOM 577 N ILE A 44 11.070 -0.479 1.858 1.00 1.00 N ATOM 578 CA ILE A 44 10.940 0.872 1.342 1.00 1.00 C ATOM 579 C ILE A 44 9.529 1.069 0.786 1.00 1.00 C ATOM 580 O ILE A 44 9.105 0.343 -0.111 1.00 1.00 O ATOM 581 CB ILE A 44 12.047 1.167 0.327 1.00 1.00 C ATOM 582 CG1 ILE A 44 13.300 1.705 1.023 1.00 1.00 C ATOM 583 CG2 ILE A 44 11.549 2.113 -0.768 1.00 1.00 C ATOM 584 CD1 ILE A 44 13.958 0.621 1.879 1.00 1.00 C ATOM 0 H ILE A 44 11.778 -1.047 1.392 1.00 1.00 H new ATOM 0 HA ILE A 44 11.071 1.599 2.144 1.00 1.00 H new ATOM 0 HB ILE A 44 12.324 0.231 -0.158 1.00 1.00 H new ATOM 0 HG12 ILE A 44 14.009 2.065 0.277 1.00 1.00 H new ATOM 0 HG13 ILE A 44 13.035 2.557 1.649 1.00 1.00 H new ATOM 0 HG21 ILE A 44 12.355 2.306 -1.476 1.00 1.00 H new ATOM 0 HG22 ILE A 44 10.709 1.655 -1.290 1.00 1.00 H new ATOM 0 HG23 ILE A 44 11.228 3.053 -0.319 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.846 1.028 2.363 1.00 1.00 H new ATOM 0 HD12 ILE A 44 13.255 0.281 2.639 1.00 1.00 H new ATOM 0 HD13 ILE A 44 14.243 -0.219 1.246 1.00 1.00 H new ATOM 596 N CYS A 45 8.839 2.054 1.344 1.00 1.00 N ATOM 597 CA CYS A 45 7.466 2.321 0.952 1.00 1.00 C ATOM 598 C CYS A 45 7.482 3.310 -0.215 1.00 1.00 C ATOM 599 O CYS A 45 6.652 3.224 -1.119 1.00 1.00 O ATOM 600 CB CYS A 45 6.634 2.838 2.127 1.00 1.00 C ATOM 601 SG CYS A 45 7.140 4.476 2.765 1.00 1.00 S ATOM 0 H CYS A 45 9.206 2.676 2.064 1.00 1.00 H new ATOM 0 HA CYS A 45 6.989 1.394 0.633 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.590 2.891 1.819 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.690 2.114 2.940 1.00 1.00 H new ATOM 606 N ARG A 46 8.436 4.228 -0.157 1.00 1.00 N ATOM 607 CA ARG A 46 8.423 5.378 -1.045 1.00 1.00 C ATOM 608 C ARG A 46 9.852 5.804 -1.383 1.00 1.00 C ATOM 609 O ARG A 46 10.752 5.688 -0.553 1.00 1.00 O ATOM 610 CB ARG A 46 7.683 6.557 -0.408 1.00 1.00 C ATOM 611 CG ARG A 46 7.203 7.544 -1.474 1.00 1.00 C ATOM 612 CD ARG A 46 5.930 8.263 -1.022 1.00 1.00 C ATOM 613 NE ARG A 46 6.276 9.560 -0.398 1.00 1.00 N ATOM 614 CZ ARG A 46 6.720 9.696 0.869 1.00 1.00 C ATOM 615 NH1 ARG A 46 6.610 8.675 1.747 1.00 1.00 N ATOM 616 NH2 ARG A 46 7.264 10.840 1.238 1.00 1.00 N ATOM 0 H ARG A 46 9.223 4.199 0.491 1.00 1.00 H new ATOM 0 HA ARG A 46 7.902 5.087 -1.957 1.00 1.00 H new ATOM 0 HB2 ARG A 46 6.830 6.190 0.163 1.00 1.00 H new ATOM 0 HB3 ARG A 46 8.342 7.067 0.295 1.00 1.00 H new ATOM 0 HG2 ARG A 46 7.986 8.275 -1.676 1.00 1.00 H new ATOM 0 HG3 ARG A 46 7.013 7.013 -2.407 1.00 1.00 H new ATOM 0 HD2 ARG A 46 5.271 8.425 -1.875 1.00 1.00 H new ATOM 0 HD3 ARG A 46 5.385 7.642 -0.311 1.00 1.00 H new ATOM 0 HE ARG A 46 6.172 10.404 -0.961 1.00 1.00 H new ATOM 0 HH11 ARG A 46 6.189 7.793 1.454 1.00 1.00 H new ATOM 0 HH12 ARG A 46 6.948 8.786 2.703 1.00 1.00 H new ATOM 0 HH21 ARG A 46 7.344 11.606 0.569 1.00 1.00 H new ATOM 0 HH22 ARG A 46 7.604 10.959 2.192 1.00 1.00 H new ATOM 629 N ILE A 47 10.018 6.291 -2.604 1.00 1.00 N ATOM 630 CA ILE A 47 11.340 6.626 -3.104 1.00 1.00 C ATOM 631 C ILE A 47 11.685 8.061 -2.700 1.00 1.00 C ATOM 632 O ILE A 47 10.848 8.955 -2.798 1.00 1.00 O ATOM 633 CB ILE A 47 11.423 6.375 -4.611 1.00 1.00 C ATOM 634 CG1 ILE A 47 10.863 4.996 -4.969 1.00 1.00 C ATOM 635 CG2 ILE A 47 12.854 6.561 -5.120 1.00 1.00 C ATOM 636 CD1 ILE A 47 11.504 3.904 -4.110 1.00 1.00 C ATOM 0 H ILE A 47 9.258 6.462 -3.262 1.00 1.00 H new ATOM 0 HA ILE A 47 12.092 5.978 -2.654 1.00 1.00 H new ATOM 0 HB ILE A 47 10.803 7.116 -5.115 1.00 1.00 H new ATOM 0 HG12 ILE A 47 9.783 4.990 -4.825 1.00 1.00 H new ATOM 0 HG13 ILE A 47 11.045 4.788 -6.023 1.00 1.00 H new ATOM 0 HG21 ILE A 47 12.885 6.377 -6.194 1.00 1.00 H new ATOM 0 HG22 ILE A 47 13.183 7.580 -4.917 1.00 1.00 H new ATOM 0 HG23 ILE A 47 13.515 5.859 -4.612 1.00 1.00 H new ATOM 0 HD11 ILE A 47 11.089 2.934 -4.385 1.00 1.00 H new ATOM 0 HD12 ILE A 47 12.581 3.897 -4.275 1.00 1.00 H new ATOM 0 HD13 ILE A 47 11.299 4.102 -3.058 1.00 1.00 H new ATOM 648 N PRO A 48 12.954 8.239 -2.242 1.00 1.00 N ATOM 649 CA PRO A 48 13.461 9.567 -1.942 1.00 1.00 C ATOM 650 C PRO A 48 13.780 10.335 -3.227 1.00 1.00 C ATOM 651 O PRO A 48 14.277 9.759 -4.192 1.00 1.00 O ATOM 652 CB PRO A 48 14.685 9.333 -1.072 1.00 1.00 C ATOM 653 CG PRO A 48 15.088 7.886 -1.298 1.00 1.00 C ATOM 654 CD PRO A 48 13.935 7.185 -1.999 1.00 1.00 C ATOM 0 HA PRO A 48 12.732 10.188 -1.422 1.00 1.00 H new ATOM 0 HB2 PRO A 48 15.494 10.011 -1.346 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.458 9.515 -0.022 1.00 1.00 H new ATOM 0 HG2 PRO A 48 15.993 7.832 -1.904 1.00 1.00 H new ATOM 0 HG3 PRO A 48 15.310 7.399 -0.349 1.00 1.00 H new ATOM 0 HD2 PRO A 48 14.260 6.724 -2.932 1.00 1.00 H new ATOM 0 HD3 PRO A 48 13.518 6.391 -1.379 1.00 1.00 H new ATOM 662 N ARG A 49 13.480 11.626 -3.196 1.00 1.00 N ATOM 663 CA ARG A 49 13.945 12.527 -4.236 1.00 1.00 C ATOM 664 C ARG A 49 15.454 12.750 -4.108 1.00 1.00 C ATOM 665 O ARG A 49 15.892 13.755 -3.551 1.00 1.00 O ATOM 666 CB ARG A 49 13.229 13.877 -4.156 1.00 1.00 C ATOM 667 CG ARG A 49 13.522 14.726 -5.395 1.00 1.00 C ATOM 668 CD ARG A 49 13.265 16.208 -5.116 1.00 1.00 C ATOM 669 NE ARG A 49 13.495 17.002 -6.345 1.00 1.00 N ATOM 670 CZ ARG A 49 13.364 18.343 -6.415 1.00 1.00 C ATOM 671 NH1 ARG A 49 12.992 19.054 -5.329 1.00 1.00 N ATOM 672 NH2 ARG A 49 13.604 18.951 -7.562 1.00 1.00 N ATOM 0 H ARG A 49 12.921 12.069 -2.467 1.00 1.00 H new ATOM 0 HA ARG A 49 13.722 12.067 -5.198 1.00 1.00 H new ATOM 0 HB2 ARG A 49 12.154 13.718 -4.065 1.00 1.00 H new ATOM 0 HB3 ARG A 49 13.549 14.410 -3.261 1.00 1.00 H new ATOM 0 HG2 ARG A 49 14.559 14.584 -5.701 1.00 1.00 H new ATOM 0 HG3 ARG A 49 12.897 14.394 -6.224 1.00 1.00 H new ATOM 0 HD2 ARG A 49 12.242 16.349 -4.768 1.00 1.00 H new ATOM 0 HD3 ARG A 49 13.923 16.556 -4.320 1.00 1.00 H new ATOM 0 HE ARG A 49 13.770 16.504 -7.192 1.00 1.00 H new ATOM 0 HH11 ARG A 49 12.807 18.578 -4.446 1.00 1.00 H new ATOM 0 HH12 ARG A 49 12.896 20.068 -5.391 1.00 1.00 H new ATOM 0 HH21 ARG A 49 13.884 18.408 -8.379 1.00 1.00 H new ATOM 0 HH22 ARG A 49 13.510 19.964 -7.632 1.00 1.00 H new ATOM 685 N GLY A 50 16.208 11.795 -4.634 1.00 1.00 N ATOM 686 CA GLY A 50 17.649 11.948 -4.732 1.00 1.00 C ATOM 687 C GLY A 50 18.303 11.867 -3.350 1.00 1.00 C ATOM 688 O GLY A 50 18.721 10.794 -2.920 1.00 1.00 O ATOM 0 H GLY A 50 15.847 10.913 -4.997 1.00 1.00 H new ATOM 0 HA2 GLY A 50 18.058 11.171 -5.378 1.00 1.00 H new ATOM 0 HA3 GLY A 50 17.886 12.906 -5.195 1.00 1.00 H new ATOM 692 N ASP A 51 18.369 13.017 -2.694 1.00 1.00 N ATOM 693 CA ASP A 51 19.295 13.193 -1.588 1.00 1.00 C ATOM 694 C ASP A 51 18.549 12.987 -0.267 1.00 1.00 C ATOM 695 O ASP A 51 19.118 13.175 0.806 1.00 1.00 O ATOM 696 CB ASP A 51 19.883 14.606 -1.582 1.00 1.00 C ATOM 697 CG ASP A 51 18.853 15.736 -1.635 1.00 1.00 C ATOM 698 OD1 ASP A 51 17.968 15.623 -2.567 1.00 1.00 O ATOM 699 OD2 ASP A 51 18.893 16.676 -0.828 1.00 1.00 O ATOM 0 H ASP A 51 17.797 13.834 -2.907 1.00 1.00 H new ATOM 0 HA ASP A 51 20.100 12.467 -1.703 1.00 1.00 H new ATOM 0 HB2 ASP A 51 20.487 14.728 -0.683 1.00 1.00 H new ATOM 0 HB3 ASP A 51 20.555 14.707 -2.434 1.00 1.00 H new ATOM 704 N MET A 52 17.287 12.603 -0.392 1.00 1.00 N ATOM 705 CA MET A 52 16.474 12.319 0.778 1.00 1.00 C ATOM 706 C MET A 52 16.712 10.895 1.280 1.00 1.00 C ATOM 707 O MET A 52 17.196 10.044 0.536 1.00 1.00 O ATOM 708 CB MET A 52 14.995 12.496 0.427 1.00 1.00 C ATOM 709 CG MET A 52 14.551 13.946 0.631 1.00 1.00 C ATOM 710 SD MET A 52 15.290 14.992 -0.612 1.00 1.00 S ATOM 711 CE MET A 52 14.570 16.562 -0.163 1.00 1.00 C ATOM 0 H MET A 52 16.808 12.482 -1.285 1.00 1.00 H new ATOM 0 HA MET A 52 16.755 13.014 1.569 1.00 1.00 H new ATOM 0 HB2 MET A 52 14.826 12.203 -0.609 1.00 1.00 H new ATOM 0 HB3 MET A 52 14.389 11.836 1.048 1.00 1.00 H new ATOM 0 HG2 MET A 52 13.465 14.013 0.576 1.00 1.00 H new ATOM 0 HG3 MET A 52 14.841 14.287 1.625 1.00 1.00 H new ATOM 0 HE1 MET A 52 14.928 17.334 -0.844 1.00 1.00 H new ATOM 0 HE2 MET A 52 13.484 16.496 -0.228 1.00 1.00 H new ATOM 0 HE3 MET A 52 14.858 16.816 0.857 1.00 1.00 H new ATOM 721 N PRO A 53 16.353 10.673 2.573 1.00 1.00 N ATOM 722 CA PRO A 53 16.287 9.324 3.111 1.00 1.00 C ATOM 723 C PRO A 53 15.045 8.591 2.602 1.00 1.00 C ATOM 724 O PRO A 53 13.980 9.190 2.460 1.00 1.00 O ATOM 725 CB PRO A 53 16.297 9.502 4.620 1.00 1.00 C ATOM 726 CG PRO A 53 15.898 10.948 4.872 1.00 1.00 C ATOM 727 CD PRO A 53 15.999 11.695 3.553 1.00 1.00 C ATOM 0 HA PRO A 53 17.123 8.702 2.792 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.599 8.815 5.099 1.00 1.00 H new ATOM 0 HB3 PRO A 53 17.284 9.292 5.032 1.00 1.00 H new ATOM 0 HG2 PRO A 53 14.882 11.001 5.264 1.00 1.00 H new ATOM 0 HG3 PRO A 53 16.552 11.400 5.618 1.00 1.00 H new ATOM 0 HD2 PRO A 53 15.055 12.178 3.298 1.00 1.00 H new ATOM 0 HD3 PRO A 53 16.756 12.478 3.599 1.00 1.00 H new ATOM 735 N ASP A 54 15.222 7.303 2.342 1.00 1.00 N ATOM 736 CA ASP A 54 14.116 6.471 1.901 1.00 1.00 C ATOM 737 C ASP A 54 13.137 6.273 3.059 1.00 1.00 C ATOM 738 O ASP A 54 13.552 6.116 4.207 1.00 1.00 O ATOM 739 CB ASP A 54 14.609 5.091 1.457 1.00 1.00 C ATOM 740 CG ASP A 54 15.411 4.323 2.509 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.662 4.631 2.573 1.00 1.00 O ATOM 742 OD2 ASP A 54 14.868 3.473 3.232 1.00 1.00 O ATOM 0 H ASP A 54 16.114 6.816 2.428 1.00 1.00 H new ATOM 0 HA ASP A 54 13.633 6.970 1.061 1.00 1.00 H new ATOM 0 HB2 ASP A 54 13.747 4.489 1.168 1.00 1.00 H new ATOM 0 HB3 ASP A 54 15.227 5.211 0.567 1.00 1.00 H new ATOM 747 N ASP A 55 11.857 6.287 2.719 1.00 1.00 N ATOM 748 CA ASP A 55 10.817 6.063 3.709 1.00 1.00 C ATOM 749 C ASP A 55 10.481 4.572 3.762 1.00 1.00 C ATOM 750 O ASP A 55 10.457 3.901 2.731 1.00 1.00 O ATOM 751 CB ASP A 55 9.540 6.824 3.348 1.00 1.00 C ATOM 752 CG ASP A 55 9.635 8.346 3.474 1.00 1.00 C ATOM 753 OD1 ASP A 55 10.735 8.919 3.478 1.00 1.00 O ATOM 754 OD2 ASP A 55 8.503 8.956 3.574 1.00 1.00 O ATOM 0 H ASP A 55 11.516 6.450 1.772 1.00 1.00 H new ATOM 0 HA ASP A 55 11.187 6.416 4.672 1.00 1.00 H new ATOM 0 HB2 ASP A 55 9.265 6.576 2.323 1.00 1.00 H new ATOM 0 HB3 ASP A 55 8.732 6.471 3.989 1.00 1.00 H new ATOM 759 N ARG A 56 10.229 4.097 4.972 1.00 1.00 N ATOM 760 CA ARG A 56 10.229 2.667 5.230 1.00 1.00 C ATOM 761 C ARG A 56 8.898 2.240 5.855 1.00 1.00 C ATOM 762 O ARG A 56 8.202 3.056 6.457 1.00 1.00 O ATOM 763 CB ARG A 56 11.373 2.276 6.167 1.00 1.00 C ATOM 764 CG ARG A 56 12.731 2.508 5.502 1.00 1.00 C ATOM 765 CD ARG A 56 13.874 2.270 6.490 1.00 1.00 C ATOM 766 NE ARG A 56 15.174 2.335 5.786 1.00 1.00 N ATOM 767 CZ ARG A 56 16.364 2.080 6.368 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.430 1.750 7.676 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.463 2.156 5.640 1.00 1.00 N ATOM 0 H ARG A 56 10.023 4.677 5.785 1.00 1.00 H new ATOM 0 HA ARG A 56 10.366 2.158 4.276 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.310 2.859 7.086 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.276 1.227 6.447 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.840 1.841 4.647 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.783 3.527 5.119 1.00 1.00 H new ATOM 0 HD2 ARG A 56 13.842 3.018 7.282 1.00 1.00 H new ATOM 0 HD3 ARG A 56 13.757 1.296 6.966 1.00 1.00 H new ATOM 0 HE ARG A 56 15.170 2.589 4.798 1.00 1.00 H new ATOM 0 HH11 ARG A 56 15.576 1.692 8.231 1.00 1.00 H new ATOM 0 HH12 ARG A 56 17.334 1.559 8.109 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.404 2.405 4.652 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.371 1.966 6.065 1.00 1.00 H new ATOM 782 N CYS A 57 8.586 0.963 5.690 1.00 1.00 N ATOM 783 CA CYS A 57 7.412 0.392 6.327 1.00 1.00 C ATOM 784 C CYS A 57 7.704 0.235 7.821 1.00 1.00 C ATOM 785 O CYS A 57 8.805 -0.157 8.204 1.00 1.00 O ATOM 786 CB CYS A 57 7.008 -0.935 5.682 1.00 1.00 C ATOM 787 SG CYS A 57 5.795 -0.790 4.320 1.00 1.00 S ATOM 0 H CYS A 57 9.126 0.308 5.124 1.00 1.00 H new ATOM 0 HA CYS A 57 6.561 1.060 6.193 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.904 -1.425 5.301 1.00 1.00 H new ATOM 0 HB3 CYS A 57 6.592 -1.585 6.452 1.00 1.00 H new ATOM 792 N THR A 58 6.698 0.551 8.624 1.00 1.00 N ATOM 793 CA THR A 58 6.755 0.257 10.046 1.00 1.00 C ATOM 794 C THR A 58 6.400 -1.209 10.301 1.00 1.00 C ATOM 795 O THR A 58 6.849 -1.799 11.283 1.00 1.00 O ATOM 796 CB THR A 58 5.834 1.240 10.770 1.00 1.00 C ATOM 797 OG1 THR A 58 4.951 1.704 9.751 1.00 1.00 O ATOM 798 CG2 THR A 58 6.569 2.503 11.228 1.00 1.00 C ATOM 0 H THR A 58 5.839 1.008 8.317 1.00 1.00 H new ATOM 0 HA THR A 58 7.764 0.388 10.437 1.00 1.00 H new ATOM 0 HB THR A 58 5.385 0.748 11.633 1.00 1.00 H new ATOM 0 HG1 THR A 58 4.036 1.737 10.101 1.00 1.00 H new ATOM 0 HG21 THR A 58 5.870 3.167 11.736 1.00 1.00 H new ATOM 0 HG22 THR A 58 7.372 2.229 11.913 1.00 1.00 H new ATOM 0 HG23 THR A 58 6.990 3.013 10.362 1.00 1.00 H new ATOM 806 N GLY A 59 5.595 -1.755 9.400 1.00 1.00 N ATOM 807 CA GLY A 59 5.018 -3.071 9.613 1.00 1.00 C ATOM 808 C GLY A 59 3.915 -3.021 10.672 1.00 1.00 C ATOM 809 O GLY A 59 3.442 -4.060 11.132 1.00 1.00 O ATOM 0 H GLY A 59 5.329 -1.310 8.522 1.00 1.00 H new ATOM 0 HA2 GLY A 59 4.610 -3.449 8.676 1.00 1.00 H new ATOM 0 HA3 GLY A 59 5.796 -3.767 9.926 1.00 1.00 H new ATOM 813 N GLN A 60 3.537 -1.803 11.030 1.00 1.00 N ATOM 814 CA GLN A 60 2.517 -1.603 12.045 1.00 1.00 C ATOM 815 C GLN A 60 1.391 -0.722 11.501 1.00 1.00 C ATOM 816 O GLN A 60 0.501 -0.316 12.246 1.00 1.00 O ATOM 817 CB GLN A 60 3.119 -1.000 13.316 1.00 1.00 C ATOM 818 CG GLN A 60 4.013 -2.014 14.033 1.00 1.00 C ATOM 819 CD GLN A 60 5.150 -1.311 14.779 1.00 1.00 C ATOM 820 OE1 GLN A 60 5.033 -0.940 15.935 1.00 1.00 O ATOM 821 NE2 GLN A 60 6.253 -1.151 14.054 1.00 1.00 N ATOM 0 H GLN A 60 3.919 -0.944 10.635 1.00 1.00 H new ATOM 0 HA GLN A 60 2.097 -2.575 12.306 1.00 1.00 H new ATOM 0 HB2 GLN A 60 3.700 -0.113 13.062 1.00 1.00 H new ATOM 0 HB3 GLN A 60 2.320 -0.678 13.984 1.00 1.00 H new ATOM 0 HG2 GLN A 60 3.417 -2.596 14.736 1.00 1.00 H new ATOM 0 HG3 GLN A 60 4.427 -2.715 13.309 1.00 1.00 H new ATOM 0 HE21 GLN A 60 6.283 -1.486 13.091 1.00 1.00 H new ATOM 0 HE22 GLN A 60 7.069 -0.694 14.461 1.00 1.00 H new ATOM 830 N SER A 61 1.467 -0.453 10.206 1.00 1.00 N ATOM 831 CA SER A 61 0.593 0.534 9.594 1.00 1.00 C ATOM 832 C SER A 61 0.435 0.238 8.101 1.00 1.00 C ATOM 833 O SER A 61 1.385 -0.185 7.445 1.00 1.00 O ATOM 834 CB SER A 61 1.132 1.951 9.801 1.00 1.00 C ATOM 835 OG SER A 61 2.455 2.099 9.293 1.00 1.00 O ATOM 0 H SER A 61 2.120 -0.901 9.563 1.00 1.00 H new ATOM 0 HA SER A 61 -0.383 0.473 10.075 1.00 1.00 H new ATOM 0 HB2 SER A 61 0.472 2.665 9.308 1.00 1.00 H new ATOM 0 HB3 SER A 61 1.123 2.190 10.864 1.00 1.00 H new ATOM 0 HG SER A 61 2.422 2.536 8.416 1.00 1.00 H new ATOM 841 N ALA A 62 -0.772 0.475 7.609 1.00 1.00 N ATOM 842 CA ALA A 62 -1.073 0.217 6.211 1.00 1.00 C ATOM 843 C ALA A 62 -0.605 1.404 5.366 1.00 1.00 C ATOM 844 O ALA A 62 -0.191 1.230 4.221 1.00 1.00 O ATOM 845 CB ALA A 62 -2.570 -0.057 6.053 1.00 1.00 C ATOM 0 H ALA A 62 -1.553 0.843 8.153 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.541 -0.668 5.861 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.796 -0.251 5.004 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.846 -0.926 6.650 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -3.136 0.810 6.392 1.00 1.00 H new ATOM 851 N ASP A 63 -0.686 2.583 5.964 1.00 1.00 N ATOM 852 CA ASP A 63 -0.062 3.760 5.384 1.00 1.00 C ATOM 853 C ASP A 63 1.392 3.844 5.853 1.00 1.00 C ATOM 854 O ASP A 63 1.735 3.335 6.919 1.00 1.00 O ATOM 855 CB ASP A 63 -0.776 5.038 5.829 1.00 1.00 C ATOM 856 CG ASP A 63 -2.229 5.160 5.367 1.00 1.00 C ATOM 857 OD1 ASP A 63 -3.159 4.719 6.058 1.00 1.00 O ATOM 858 OD2 ASP A 63 -2.392 5.746 4.229 1.00 1.00 O ATOM 0 H ASP A 63 -1.174 2.749 6.844 1.00 1.00 H new ATOM 0 HA ASP A 63 -0.121 3.673 4.299 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -0.751 5.090 6.917 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -0.218 5.897 5.456 1.00 1.00 H new ATOM 863 N CYS A 64 2.208 4.490 5.033 1.00 1.00 N ATOM 864 CA CYS A 64 3.575 4.793 5.424 1.00 1.00 C ATOM 865 C CYS A 64 3.563 6.076 6.258 1.00 1.00 C ATOM 866 O CYS A 64 2.976 7.078 5.855 1.00 1.00 O ATOM 867 CB CYS A 64 4.497 4.912 4.209 1.00 1.00 C ATOM 868 SG CYS A 64 6.277 4.694 4.572 1.00 1.00 S ATOM 0 H CYS A 64 1.949 4.812 4.100 1.00 1.00 H new ATOM 0 HA CYS A 64 3.974 3.975 6.023 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.198 4.169 3.469 1.00 1.00 H new ATOM 0 HB3 CYS A 64 4.351 5.892 3.754 1.00 1.00 H new ATOM 873 N PRO A 65 4.236 6.000 7.438 1.00 1.00 N ATOM 874 CA PRO A 65 4.465 7.185 8.246 1.00 1.00 C ATOM 875 C PRO A 65 5.561 8.061 7.637 1.00 1.00 C ATOM 876 O PRO A 65 5.282 9.143 7.122 1.00 1.00 O ATOM 877 CB PRO A 65 4.825 6.657 9.625 1.00 1.00 C ATOM 878 CG PRO A 65 5.238 5.208 9.423 1.00 1.00 C ATOM 879 CD PRO A 65 4.795 4.788 8.031 1.00 1.00 C ATOM 0 HA PRO A 65 3.591 7.834 8.298 1.00 1.00 H new ATOM 0 HB2 PRO A 65 5.636 7.236 10.065 1.00 1.00 H new ATOM 0 HB3 PRO A 65 3.976 6.730 10.305 1.00 1.00 H new ATOM 0 HG2 PRO A 65 6.317 5.100 9.529 1.00 1.00 H new ATOM 0 HG3 PRO A 65 4.778 4.571 10.179 1.00 1.00 H new ATOM 0 HD2 PRO A 65 5.634 4.411 7.445 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.053 3.990 8.075 1.00 1.00 H new ATOM 887 N ARG A 66 6.786 7.562 7.716 1.00 1.00 N ATOM 888 CA ARG A 66 7.937 8.325 7.263 1.00 1.00 C ATOM 889 C ARG A 66 9.196 7.457 7.298 1.00 1.00 C ATOM 890 O ARG A 66 9.929 7.381 6.313 1.00 1.00 O ATOM 891 CB ARG A 66 8.154 9.563 8.135 1.00 1.00 C ATOM 892 CG ARG A 66 8.380 10.807 7.275 1.00 1.00 C ATOM 893 CD ARG A 66 9.660 10.676 6.447 1.00 1.00 C ATOM 894 NE ARG A 66 10.837 10.612 7.341 1.00 1.00 N ATOM 895 CZ ARG A 66 12.046 10.140 6.970 1.00 1.00 C ATOM 896 NH1 ARG A 66 12.262 9.734 5.701 1.00 1.00 N ATOM 897 NH2 ARG A 66 13.014 10.082 7.865 1.00 1.00 N ATOM 0 H ARG A 66 7.007 6.638 8.087 1.00 1.00 H new ATOM 0 HA ARG A 66 7.741 8.645 6.240 1.00 1.00 H new ATOM 0 HB2 ARG A 66 7.288 9.715 8.779 1.00 1.00 H new ATOM 0 HB3 ARG A 66 9.013 9.407 8.787 1.00 1.00 H new ATOM 0 HG2 ARG A 66 7.527 10.955 6.612 1.00 1.00 H new ATOM 0 HG3 ARG A 66 8.444 11.688 7.913 1.00 1.00 H new ATOM 0 HD2 ARG A 66 9.613 9.779 5.829 1.00 1.00 H new ATOM 0 HD3 ARG A 66 9.753 11.525 5.770 1.00 1.00 H new ATOM 0 HE ARG A 66 10.728 10.946 8.299 1.00 1.00 H new ATOM 0 HH11 ARG A 66 11.509 9.783 5.015 1.00 1.00 H new ATOM 0 HH12 ARG A 66 13.178 9.379 5.428 1.00 1.00 H new ATOM 0 HH21 ARG A 66 12.843 10.391 8.822 1.00 1.00 H new ATOM 0 HH22 ARG A 66 13.933 9.728 7.600 1.00 1.00 H new ATOM 910 N TYR A 67 9.409 6.825 8.443 1.00 1.00 N ATOM 911 CA TYR A 67 10.563 5.960 8.617 1.00 1.00 C ATOM 912 C TYR A 67 10.331 4.958 9.749 1.00 1.00 C ATOM 913 O TYR A 67 9.455 5.156 10.589 1.00 1.00 O ATOM 914 CB TYR A 67 11.727 6.879 8.995 1.00 1.00 C ATOM 915 CG TYR A 67 13.107 6.293 8.693 1.00 1.00 C ATOM 916 CD1 TYR A 67 13.640 6.402 7.424 1.00 1.00 C ATOM 917 CD2 TYR A 67 13.819 5.653 9.687 1.00 1.00 C ATOM 918 CE1 TYR A 67 14.940 5.850 7.139 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.118 5.101 9.403 1.00 1.00 C ATOM 920 CZ TYR A 67 15.614 5.227 8.143 1.00 1.00 C ATOM 921 OH TYR A 67 16.841 4.706 7.874 1.00 1.00 O ATOM 0 H TYR A 67 8.802 6.895 9.259 1.00 1.00 H new ATOM 0 HA TYR A 67 10.758 5.393 7.707 1.00 1.00 H new ATOM 0 HB2 TYR A 67 11.620 7.823 8.460 1.00 1.00 H new ATOM 0 HB3 TYR A 67 11.666 7.107 10.059 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.083 6.901 6.645 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.401 5.566 10.679 1.00 1.00 H new ATOM 0 HE1 TYR A 67 15.369 5.929 6.151 1.00 1.00 H new ATOM 0 HE2 TYR A 67 15.685 4.599 10.173 1.00 1.00 H new ATOM 0 HH TYR A 67 17.205 4.292 8.684 1.00 1.00 H new ATOM 931 N HIS A 68 11.133 3.902 9.736 1.00 1.00 N ATOM 932 CA HIS A 68 10.929 2.797 10.657 1.00 1.00 C ATOM 933 C HIS A 68 11.543 3.141 12.015 1.00 1.00 C ATOM 934 O HIS A 68 12.738 3.506 12.022 1.00 1.00 O ATOM 935 CB HIS A 68 11.479 1.495 10.070 1.00 1.00 C ATOM 936 CG HIS A 68 11.286 0.291 10.963 1.00 1.00 C ATOM 937 ND1 HIS A 68 10.459 0.305 12.072 1.00 1.00 N ATOM 938 CD2 HIS A 68 11.821 -0.963 10.897 1.00 1.00 C ATOM 939 CE1 HIS A 68 10.502 -0.892 12.641 1.00 1.00 C ATOM 940 NE2 HIS A 68 11.348 -1.674 11.911 1.00 1.00 N ATOM 941 OXT HIS A 68 10.802 3.032 13.017 1.00 1.00 O ATOM 0 H HIS A 68 11.924 3.789 9.102 1.00 1.00 H new ATOM 0 HA HIS A 68 9.862 2.637 10.810 1.00 1.00 H new ATOM 0 HB2 HIS A 68 10.994 1.306 9.112 1.00 1.00 H new ATOM 0 HB3 HIS A 68 12.543 1.619 9.869 1.00 1.00 H new ATOM 0 HD1 HIS A 68 9.910 1.101 12.397 1.00 1.00 H new ATOM 0 HD2 HIS A 68 12.512 -1.316 10.146 1.00 1.00 H new ATOM 0 HE1 HIS A 68 9.962 -1.194 13.526 1.00 1.00 H new