USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 355 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 46 SER OG : rot -120:sc= 0.0933 USER MOD Set 1.2: A 48 SER OG : rot 180:sc= 0.0937 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 7:sc= 0.269 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -50:sc= 0.503 USER MOD Single : A 21 ASN : amide:sc= -7.53! C(o=-7.5!,f=-11!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 167:sc= 1.45 (180deg=1.33) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 151:sc= -0.416 (180deg=-1.41!) USER MOD Single : A 47 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.11) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.494 -23.713 24.241 1.00 0.00 N ATOM 2 CA GLY A 1 -1.233 -23.847 23.534 1.00 0.00 C ATOM 3 C GLY A 1 -1.405 -24.441 22.150 1.00 0.00 C ATOM 4 O GLY A 1 -1.674 -25.634 22.009 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.323 -23.303 25.181 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.130 -23.091 23.702 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.934 -24.649 24.347 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.761 -22.868 23.450 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.559 -24.477 24.115 1.00 0.00 H new ATOM 8 N SER A 2 -1.250 -23.608 21.127 1.00 0.00 N ATOM 9 CA SER A 2 -1.395 -24.057 19.747 1.00 0.00 C ATOM 10 C SER A 2 -0.176 -24.861 19.306 1.00 0.00 C ATOM 11 O SER A 2 0.875 -24.298 19.000 1.00 0.00 O ATOM 12 CB SER A 2 -1.593 -22.859 18.817 1.00 0.00 C ATOM 13 OG SER A 2 -2.944 -22.430 18.817 1.00 0.00 O ATOM 0 H SER A 2 -1.024 -22.618 21.227 1.00 0.00 H new ATOM 0 HA SER A 2 -2.273 -24.701 19.691 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.948 -22.039 19.133 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.294 -23.128 17.804 1.00 0.00 H new ATOM 0 HG SER A 2 -3.043 -21.662 18.216 1.00 0.00 H new ATOM 19 N SER A 3 -0.325 -26.182 19.277 1.00 0.00 N ATOM 20 CA SER A 3 0.764 -27.065 18.878 1.00 0.00 C ATOM 21 C SER A 3 0.922 -27.082 17.361 1.00 0.00 C ATOM 22 O SER A 3 2.028 -26.952 16.839 1.00 0.00 O ATOM 23 CB SER A 3 0.512 -28.484 19.392 1.00 0.00 C ATOM 24 OG SER A 3 1.730 -29.189 19.561 1.00 0.00 O ATOM 0 H SER A 3 -1.189 -26.664 19.525 1.00 0.00 H new ATOM 0 HA SER A 3 1.686 -26.685 19.317 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.022 -28.441 20.341 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.128 -29.020 18.691 1.00 0.00 H new ATOM 0 HG SER A 3 1.542 -30.092 19.892 1.00 0.00 H new ATOM 30 N GLY A 4 -0.195 -27.243 16.658 1.00 0.00 N ATOM 31 CA GLY A 4 -0.160 -27.274 15.207 1.00 0.00 C ATOM 32 C GLY A 4 0.394 -25.994 14.613 1.00 0.00 C ATOM 33 O GLY A 4 -0.225 -24.935 14.717 1.00 0.00 O ATOM 0 H GLY A 4 -1.123 -27.352 17.067 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.449 -28.116 14.879 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.167 -27.442 14.826 1.00 0.00 H new ATOM 37 N SER A 5 1.564 -26.091 13.990 1.00 0.00 N ATOM 38 CA SER A 5 2.204 -24.931 13.381 1.00 0.00 C ATOM 39 C SER A 5 1.335 -24.352 12.269 1.00 0.00 C ATOM 40 O SER A 5 0.390 -24.991 11.808 1.00 0.00 O ATOM 41 CB SER A 5 3.577 -25.313 12.825 1.00 0.00 C ATOM 42 OG SER A 5 4.353 -24.161 12.546 1.00 0.00 O ATOM 0 H SER A 5 2.088 -26.961 13.894 1.00 0.00 H new ATOM 0 HA SER A 5 2.331 -24.171 14.152 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.101 -25.943 13.544 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.454 -25.901 11.916 1.00 0.00 H new ATOM 0 HG SER A 5 5.226 -24.432 12.194 1.00 0.00 H new ATOM 48 N SER A 6 1.663 -23.136 11.843 1.00 0.00 N ATOM 49 CA SER A 6 0.911 -22.467 10.787 1.00 0.00 C ATOM 50 C SER A 6 1.813 -21.532 9.987 1.00 0.00 C ATOM 51 O SER A 6 2.988 -21.361 10.307 1.00 0.00 O ATOM 52 CB SER A 6 -0.257 -21.681 11.384 1.00 0.00 C ATOM 53 OG SER A 6 -1.288 -22.550 11.819 1.00 0.00 O ATOM 0 H SER A 6 2.444 -22.594 12.213 1.00 0.00 H new ATOM 0 HA SER A 6 0.520 -23.230 10.114 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.095 -21.081 12.223 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.651 -20.988 10.640 1.00 0.00 H new ATOM 0 HG SER A 6 -0.983 -23.479 11.751 1.00 0.00 H new ATOM 59 N GLY A 7 1.251 -20.929 8.944 1.00 0.00 N ATOM 60 CA GLY A 7 2.018 -20.018 8.113 1.00 0.00 C ATOM 61 C GLY A 7 1.532 -19.996 6.677 1.00 0.00 C ATOM 62 O GLY A 7 2.315 -20.191 5.747 1.00 0.00 O ATOM 0 H GLY A 7 0.280 -21.054 8.659 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.957 -19.013 8.529 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.068 -20.309 8.134 1.00 0.00 H new ATOM 66 N ASP A 8 0.238 -19.760 6.495 1.00 0.00 N ATOM 67 CA ASP A 8 -0.351 -19.714 5.162 1.00 0.00 C ATOM 68 C ASP A 8 -0.672 -18.278 4.759 1.00 0.00 C ATOM 69 O ASP A 8 -0.509 -17.897 3.601 1.00 0.00 O ATOM 70 CB ASP A 8 -1.621 -20.566 5.112 1.00 0.00 C ATOM 71 CG ASP A 8 -2.524 -20.330 6.307 1.00 0.00 C ATOM 72 OD1 ASP A 8 -3.302 -19.353 6.278 1.00 0.00 O ATOM 73 OD2 ASP A 8 -2.452 -21.120 7.271 1.00 0.00 O ATOM 0 H ASP A 8 -0.424 -19.597 7.254 1.00 0.00 H new ATOM 0 HA ASP A 8 0.376 -20.117 4.457 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.169 -20.343 4.197 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.347 -21.620 5.070 1.00 0.00 H new ATOM 78 N GLU A 9 -1.130 -17.486 5.724 1.00 0.00 N ATOM 79 CA GLU A 9 -1.475 -16.092 5.468 1.00 0.00 C ATOM 80 C GLU A 9 -0.303 -15.350 4.832 1.00 0.00 C ATOM 81 O GLU A 9 0.853 -15.732 5.000 1.00 0.00 O ATOM 82 CB GLU A 9 -1.887 -15.399 6.768 1.00 0.00 C ATOM 83 CG GLU A 9 -0.719 -15.085 7.688 1.00 0.00 C ATOM 84 CD GLU A 9 -1.126 -14.246 8.883 1.00 0.00 C ATOM 85 OE1 GLU A 9 -1.342 -13.029 8.707 1.00 0.00 O ATOM 86 OE2 GLU A 9 -1.228 -14.806 9.995 1.00 0.00 O ATOM 0 H GLU A 9 -1.271 -17.785 6.689 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.315 -16.073 4.773 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.407 -14.472 6.526 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.596 -16.034 7.299 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.276 -16.018 8.038 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.051 -14.558 7.124 1.00 0.00 H new ATOM 93 N GLY A 10 -0.613 -14.284 4.099 1.00 0.00 N ATOM 94 CA GLY A 10 0.423 -13.505 3.448 1.00 0.00 C ATOM 95 C GLY A 10 0.095 -13.199 2.000 1.00 0.00 C ATOM 96 O GLY A 10 0.937 -13.367 1.117 1.00 0.00 O ATOM 0 H GLY A 10 -1.563 -13.947 3.945 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.565 -12.570 3.990 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.367 -14.049 3.497 1.00 0.00 H new ATOM 100 N TYR A 11 -1.131 -12.752 1.754 1.00 0.00 N ATOM 101 CA TYR A 11 -1.569 -12.426 0.402 1.00 0.00 C ATOM 102 C TYR A 11 -2.688 -11.389 0.427 1.00 0.00 C ATOM 103 O TYR A 11 -3.387 -11.238 1.429 1.00 0.00 O ATOM 104 CB TYR A 11 -2.045 -13.688 -0.320 1.00 0.00 C ATOM 105 CG TYR A 11 -3.241 -14.344 0.331 1.00 0.00 C ATOM 106 CD1 TYR A 11 -3.098 -15.100 1.489 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.513 -14.210 -0.211 1.00 0.00 C ATOM 108 CE1 TYR A 11 -4.188 -15.702 2.087 1.00 0.00 C ATOM 109 CE2 TYR A 11 -5.608 -14.808 0.381 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.441 -15.553 1.530 1.00 0.00 C ATOM 111 OH TYR A 11 -6.530 -16.151 2.123 1.00 0.00 O ATOM 0 H TYR A 11 -1.840 -12.607 2.473 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.720 -12.005 -0.136 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.296 -13.434 -1.350 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.225 -14.405 -0.360 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.119 -15.219 1.928 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.648 -13.628 -1.111 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.060 -16.286 2.986 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.590 -14.693 -0.053 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.337 -15.947 1.606 1.00 0.00 H new ATOM 121 N TRP A 12 -2.851 -10.678 -0.682 1.00 0.00 N ATOM 122 CA TRP A 12 -3.885 -9.655 -0.789 1.00 0.00 C ATOM 123 C TRP A 12 -4.704 -9.839 -2.063 1.00 0.00 C ATOM 124 O TRP A 12 -4.155 -9.873 -3.164 1.00 0.00 O ATOM 125 CB TRP A 12 -3.256 -8.261 -0.770 1.00 0.00 C ATOM 126 CG TRP A 12 -2.231 -8.057 -1.843 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.951 -8.532 -1.855 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.399 -7.322 -3.061 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.313 -8.137 -3.006 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.180 -7.395 -3.763 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.461 -6.612 -3.627 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -0.997 -6.783 -5.000 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.277 -6.005 -4.855 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.053 -6.094 -5.531 1.00 0.00 C ATOM 0 H TRP A 12 -2.281 -10.791 -1.520 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.552 -9.757 0.067 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.042 -7.514 -0.882 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.792 -8.093 0.202 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.505 -9.130 -1.074 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.650 -8.360 -3.256 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.409 -6.539 -3.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.054 -6.850 -5.522 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.091 -5.453 -5.301 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.941 -5.609 -6.490 1.00 0.00 H new ATOM 145 N ASP A 13 -6.017 -9.957 -1.904 1.00 0.00 N ATOM 146 CA ASP A 13 -6.911 -10.137 -3.042 1.00 0.00 C ATOM 147 C ASP A 13 -7.210 -8.801 -3.715 1.00 0.00 C ATOM 148 O ASP A 13 -7.735 -7.881 -3.086 1.00 0.00 O ATOM 149 CB ASP A 13 -8.215 -10.799 -2.594 1.00 0.00 C ATOM 150 CG ASP A 13 -9.255 -9.789 -2.152 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.947 -8.972 -1.259 1.00 0.00 O ATOM 152 OD2 ASP A 13 -10.379 -9.816 -2.698 1.00 0.00 O ATOM 0 H ASP A 13 -6.486 -9.931 -0.999 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.413 -10.784 -3.764 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.617 -11.395 -3.414 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.007 -11.485 -1.773 1.00 0.00 H new ATOM 157 N CYS A 14 -6.871 -8.700 -4.996 1.00 0.00 N ATOM 158 CA CYS A 14 -7.101 -7.476 -5.754 1.00 0.00 C ATOM 159 C CYS A 14 -8.582 -7.109 -5.759 1.00 0.00 C ATOM 160 O CYS A 14 -9.437 -7.933 -5.433 1.00 0.00 O ATOM 161 CB CYS A 14 -6.600 -7.639 -7.190 1.00 0.00 C ATOM 162 SG CYS A 14 -6.627 -6.102 -8.167 1.00 0.00 S ATOM 0 H CYS A 14 -6.436 -9.452 -5.531 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.547 -6.671 -5.272 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.580 -8.024 -7.166 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.211 -8.388 -7.694 1.00 0.00 H new ATOM 167 N SER A 15 -8.878 -5.868 -6.131 1.00 0.00 N ATOM 168 CA SER A 15 -10.255 -5.390 -6.175 1.00 0.00 C ATOM 169 C SER A 15 -10.684 -5.103 -7.611 1.00 0.00 C ATOM 170 O SER A 15 -11.846 -5.289 -7.973 1.00 0.00 O ATOM 171 CB SER A 15 -10.407 -4.129 -5.323 1.00 0.00 C ATOM 172 OG SER A 15 -11.661 -3.508 -5.551 1.00 0.00 O ATOM 0 H SER A 15 -8.182 -5.175 -6.406 1.00 0.00 H new ATOM 0 HA SER A 15 -10.898 -6.172 -5.771 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.311 -4.385 -4.268 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.604 -3.430 -5.556 1.00 0.00 H new ATOM 0 HG SER A 15 -11.735 -2.705 -4.994 1.00 0.00 H new ATOM 178 N VAL A 16 -9.737 -4.649 -8.426 1.00 0.00 N ATOM 179 CA VAL A 16 -10.016 -4.336 -9.822 1.00 0.00 C ATOM 180 C VAL A 16 -10.340 -5.598 -10.613 1.00 0.00 C ATOM 181 O VAL A 16 -11.441 -5.744 -11.147 1.00 0.00 O ATOM 182 CB VAL A 16 -8.824 -3.620 -10.485 1.00 0.00 C ATOM 183 CG1 VAL A 16 -9.090 -3.401 -11.967 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.540 -2.300 -9.785 1.00 0.00 C ATOM 0 H VAL A 16 -8.770 -4.490 -8.143 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.881 -3.672 -9.832 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.942 -4.253 -10.388 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.237 -2.894 -12.419 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.240 -4.364 -12.456 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.983 -2.788 -12.090 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.695 -1.807 -10.266 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.419 -1.658 -9.849 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.303 -2.487 -8.738 1.00 0.00 H new ATOM 194 N CYS A 17 -9.376 -6.510 -10.685 1.00 0.00 N ATOM 195 CA CYS A 17 -9.558 -7.761 -11.411 1.00 0.00 C ATOM 196 C CYS A 17 -9.863 -8.907 -10.451 1.00 0.00 C ATOM 197 O CYS A 17 -9.971 -10.063 -10.861 1.00 0.00 O ATOM 198 CB CYS A 17 -8.307 -8.086 -12.230 1.00 0.00 C ATOM 199 SG CYS A 17 -6.819 -8.393 -11.225 1.00 0.00 S ATOM 0 H CYS A 17 -8.460 -6.406 -10.249 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.405 -7.641 -12.086 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.506 -8.965 -12.843 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.108 -7.260 -12.912 1.00 0.00 H new ATOM 204 N THR A 18 -10.001 -8.578 -9.171 1.00 0.00 N ATOM 205 CA THR A 18 -10.293 -9.579 -8.152 1.00 0.00 C ATOM 206 C THR A 18 -9.357 -10.776 -8.274 1.00 0.00 C ATOM 207 O THR A 18 -9.738 -11.908 -7.973 1.00 0.00 O ATOM 208 CB THR A 18 -11.750 -10.069 -8.247 1.00 0.00 C ATOM 209 OG1 THR A 18 -12.085 -10.837 -7.085 1.00 0.00 O ATOM 210 CG2 THR A 18 -11.957 -10.913 -9.495 1.00 0.00 C ATOM 0 H THR A 18 -9.915 -7.626 -8.815 1.00 0.00 H new ATOM 0 HA THR A 18 -10.141 -9.100 -7.185 1.00 0.00 H new ATOM 0 HB THR A 18 -12.400 -9.196 -8.306 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.397 -11.519 -6.934 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.993 -11.248 -9.540 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.729 -10.317 -10.379 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.297 -11.780 -9.462 1.00 0.00 H new ATOM 218 N PHE A 19 -8.130 -10.520 -8.715 1.00 0.00 N ATOM 219 CA PHE A 19 -7.139 -11.578 -8.877 1.00 0.00 C ATOM 220 C PHE A 19 -6.290 -11.724 -7.618 1.00 0.00 C ATOM 221 O PHE A 19 -5.733 -10.748 -7.115 1.00 0.00 O ATOM 222 CB PHE A 19 -6.241 -11.285 -10.081 1.00 0.00 C ATOM 223 CG PHE A 19 -5.157 -12.304 -10.282 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.440 -13.532 -10.859 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.854 -12.035 -9.894 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.444 -14.472 -11.044 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.854 -12.971 -10.077 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.149 -14.191 -10.654 1.00 0.00 C ATOM 0 H PHE A 19 -7.798 -9.589 -8.967 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.669 -12.515 -9.048 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.856 -11.238 -10.980 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.786 -10.303 -9.954 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.450 -13.757 -11.168 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.617 -11.083 -9.443 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.678 -15.426 -11.493 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.843 -12.749 -9.769 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.369 -14.923 -10.800 1.00 0.00 H new ATOM 238 N ARG A 20 -6.197 -12.950 -7.114 1.00 0.00 N ATOM 239 CA ARG A 20 -5.417 -13.225 -5.913 1.00 0.00 C ATOM 240 C ARG A 20 -3.958 -12.826 -6.108 1.00 0.00 C ATOM 241 O ARG A 20 -3.273 -13.349 -6.987 1.00 0.00 O ATOM 242 CB ARG A 20 -5.507 -14.708 -5.549 1.00 0.00 C ATOM 243 CG ARG A 20 -4.745 -15.073 -4.285 1.00 0.00 C ATOM 244 CD ARG A 20 -4.330 -16.536 -4.287 1.00 0.00 C ATOM 245 NE ARG A 20 -5.430 -17.418 -3.909 1.00 0.00 N ATOM 246 CZ ARG A 20 -5.332 -18.742 -3.874 1.00 0.00 C ATOM 247 NH1 ARG A 20 -4.189 -19.334 -4.192 1.00 0.00 N ATOM 248 NH2 ARG A 20 -6.378 -19.477 -3.519 1.00 0.00 N ATOM 0 H ARG A 20 -6.652 -13.769 -7.518 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.832 -12.632 -5.098 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.555 -14.979 -5.422 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.122 -15.301 -6.379 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.860 -14.443 -4.198 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.367 -14.871 -3.413 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.971 -16.809 -5.279 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.498 -16.678 -3.597 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.323 -16.994 -3.658 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.382 -18.772 -4.464 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.116 -20.351 -4.164 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.259 -19.025 -3.273 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.301 -20.494 -3.493 1.00 0.00 H new ATOM 262 N ASN A 21 -3.489 -11.894 -5.284 1.00 0.00 N ATOM 263 CA ASN A 21 -2.111 -11.424 -5.367 1.00 0.00 C ATOM 264 C ASN A 21 -1.288 -11.938 -4.190 1.00 0.00 C ATOM 265 O ASN A 21 -1.838 -12.390 -3.185 1.00 0.00 O ATOM 266 CB ASN A 21 -2.074 -9.895 -5.401 1.00 0.00 C ATOM 267 CG ASN A 21 -3.237 -9.305 -6.174 1.00 0.00 C ATOM 268 OD1 ASN A 21 -3.930 -8.410 -5.689 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.458 -9.805 -7.384 1.00 0.00 N ATOM 0 H ASN A 21 -4.043 -11.450 -4.552 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.676 -11.812 -6.288 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.088 -9.511 -4.381 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.138 -9.567 -5.852 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.227 -9.448 -7.951 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.859 -10.546 -7.747 1.00 0.00 H new ATOM 276 N SER A 22 0.032 -11.865 -4.321 1.00 0.00 N ATOM 277 CA SER A 22 0.932 -12.326 -3.269 1.00 0.00 C ATOM 278 C SER A 22 1.582 -11.145 -2.555 1.00 0.00 C ATOM 279 O SER A 22 2.018 -10.185 -3.190 1.00 0.00 O ATOM 280 CB SER A 22 2.010 -13.239 -3.855 1.00 0.00 C ATOM 281 OG SER A 22 2.753 -12.572 -4.860 1.00 0.00 O ATOM 0 H SER A 22 0.503 -11.491 -5.145 1.00 0.00 H new ATOM 0 HA SER A 22 0.345 -12.889 -2.543 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.681 -13.570 -3.062 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.546 -14.132 -4.274 1.00 0.00 H new ATOM 0 HG SER A 22 3.437 -13.177 -5.217 1.00 0.00 H new ATOM 287 N ALA A 23 1.644 -11.224 -1.230 1.00 0.00 N ATOM 288 CA ALA A 23 2.243 -10.164 -0.428 1.00 0.00 C ATOM 289 C ALA A 23 3.558 -9.691 -1.038 1.00 0.00 C ATOM 290 O ALA A 23 3.826 -8.492 -1.105 1.00 0.00 O ATOM 291 CB ALA A 23 2.461 -10.641 1.000 1.00 0.00 C ATOM 0 H ALA A 23 1.287 -12.011 -0.689 1.00 0.00 H new ATOM 0 HA ALA A 23 1.555 -9.319 -0.415 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.909 -9.839 1.587 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.504 -10.922 1.440 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.127 -11.504 0.998 1.00 0.00 H new ATOM 297 N GLU A 24 4.376 -10.642 -1.479 1.00 0.00 N ATOM 298 CA GLU A 24 5.665 -10.322 -2.081 1.00 0.00 C ATOM 299 C GLU A 24 5.496 -9.340 -3.238 1.00 0.00 C ATOM 300 O GLU A 24 6.225 -8.354 -3.340 1.00 0.00 O ATOM 301 CB GLU A 24 6.353 -11.596 -2.576 1.00 0.00 C ATOM 302 CG GLU A 24 7.239 -12.253 -1.532 1.00 0.00 C ATOM 303 CD GLU A 24 7.981 -13.460 -2.072 1.00 0.00 C ATOM 304 OE1 GLU A 24 8.964 -13.269 -2.818 1.00 0.00 O ATOM 305 OE2 GLU A 24 7.577 -14.597 -1.748 1.00 0.00 O ATOM 0 H GLU A 24 4.169 -11.640 -1.431 1.00 0.00 H new ATOM 0 HA GLU A 24 6.287 -9.855 -1.318 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.593 -12.309 -2.896 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.955 -11.357 -3.453 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.960 -11.524 -1.162 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.628 -12.557 -0.682 1.00 0.00 H new ATOM 312 N ALA A 25 4.529 -9.619 -4.106 1.00 0.00 N ATOM 313 CA ALA A 25 4.263 -8.761 -5.254 1.00 0.00 C ATOM 314 C ALA A 25 3.769 -7.388 -4.811 1.00 0.00 C ATOM 315 O ALA A 25 2.618 -7.233 -4.404 1.00 0.00 O ATOM 316 CB ALA A 25 3.247 -9.416 -6.178 1.00 0.00 C ATOM 0 H ALA A 25 3.917 -10.432 -4.036 1.00 0.00 H new ATOM 0 HA ALA A 25 5.198 -8.624 -5.798 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.058 -8.764 -7.031 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.638 -10.371 -6.530 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.316 -9.583 -5.636 1.00 0.00 H new ATOM 322 N PHE A 26 4.648 -6.394 -4.891 1.00 0.00 N ATOM 323 CA PHE A 26 4.302 -5.034 -4.496 1.00 0.00 C ATOM 324 C PHE A 26 2.925 -4.647 -5.029 1.00 0.00 C ATOM 325 O PHE A 26 2.091 -4.112 -4.297 1.00 0.00 O ATOM 326 CB PHE A 26 5.354 -4.048 -5.008 1.00 0.00 C ATOM 327 CG PHE A 26 6.038 -4.501 -6.266 1.00 0.00 C ATOM 328 CD1 PHE A 26 7.144 -5.334 -6.208 1.00 0.00 C ATOM 329 CD2 PHE A 26 5.575 -4.093 -7.507 1.00 0.00 C ATOM 330 CE1 PHE A 26 7.775 -5.752 -7.365 1.00 0.00 C ATOM 331 CE2 PHE A 26 6.203 -4.508 -8.667 1.00 0.00 C ATOM 332 CZ PHE A 26 7.303 -5.339 -8.595 1.00 0.00 C ATOM 0 H PHE A 26 5.605 -6.505 -5.226 1.00 0.00 H new ATOM 0 HA PHE A 26 4.276 -4.994 -3.407 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.879 -3.084 -5.189 1.00 0.00 H new ATOM 0 HB3 PHE A 26 6.104 -3.893 -4.232 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.517 -5.660 -5.248 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.714 -3.444 -7.569 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.636 -6.401 -7.307 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.833 -4.182 -9.628 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.794 -5.666 -9.500 1.00 0.00 H new ATOM 342 N LYS A 27 2.694 -4.921 -6.308 1.00 0.00 N ATOM 343 CA LYS A 27 1.419 -4.603 -6.941 1.00 0.00 C ATOM 344 C LYS A 27 0.789 -5.850 -7.551 1.00 0.00 C ATOM 345 O LYS A 27 1.374 -6.933 -7.519 1.00 0.00 O ATOM 346 CB LYS A 27 1.614 -3.537 -8.021 1.00 0.00 C ATOM 347 CG LYS A 27 2.273 -2.267 -7.510 1.00 0.00 C ATOM 348 CD LYS A 27 2.804 -1.416 -8.652 1.00 0.00 C ATOM 349 CE LYS A 27 1.675 -0.873 -9.514 1.00 0.00 C ATOM 350 NZ LYS A 27 2.189 -0.121 -10.693 1.00 0.00 N ATOM 0 H LYS A 27 3.373 -5.363 -6.927 1.00 0.00 H new ATOM 0 HA LYS A 27 0.748 -4.216 -6.174 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.221 -3.953 -8.825 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.644 -3.286 -8.451 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.553 -1.690 -6.930 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.091 -2.526 -6.837 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.387 -0.587 -8.249 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.479 -2.011 -9.267 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.049 -1.698 -9.854 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.042 -0.219 -8.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.389 0.233 -11.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.766 0.681 -10.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.772 -0.751 -11.280 1.00 0.00 H new ATOM 364 N CYS A 28 -0.407 -5.691 -8.108 1.00 0.00 N ATOM 365 CA CYS A 28 -1.117 -6.804 -8.727 1.00 0.00 C ATOM 366 C CYS A 28 -0.298 -7.406 -9.865 1.00 0.00 C ATOM 367 O CYS A 28 0.668 -6.806 -10.333 1.00 0.00 O ATOM 368 CB CYS A 28 -2.477 -6.340 -9.252 1.00 0.00 C ATOM 369 SG CYS A 28 -3.645 -7.696 -9.593 1.00 0.00 S ATOM 0 H CYS A 28 -0.905 -4.802 -8.143 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.271 -7.571 -7.968 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.924 -5.664 -8.523 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.325 -5.767 -10.167 1.00 0.00 H new ATOM 374 N MET A 29 -0.693 -8.596 -10.305 1.00 0.00 N ATOM 375 CA MET A 29 0.003 -9.279 -11.389 1.00 0.00 C ATOM 376 C MET A 29 -0.896 -9.413 -12.614 1.00 0.00 C ATOM 377 O MET A 29 -0.418 -9.437 -13.747 1.00 0.00 O ATOM 378 CB MET A 29 0.472 -10.662 -10.932 1.00 0.00 C ATOM 379 CG MET A 29 1.497 -11.294 -11.860 1.00 0.00 C ATOM 380 SD MET A 29 0.740 -12.110 -13.278 1.00 0.00 S ATOM 381 CE MET A 29 1.758 -13.579 -13.406 1.00 0.00 C ATOM 0 H MET A 29 -1.491 -9.107 -9.928 1.00 0.00 H new ATOM 0 HA MET A 29 0.872 -8.681 -11.662 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.901 -10.579 -9.933 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.392 -11.322 -10.855 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.185 -10.525 -12.213 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.089 -12.019 -11.301 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.413 -14.189 -14.241 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.796 -13.289 -13.572 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.685 -14.154 -12.483 1.00 0.00 H new ATOM 391 N MET A 30 -2.201 -9.502 -12.377 1.00 0.00 N ATOM 392 CA MET A 30 -3.167 -9.633 -13.462 1.00 0.00 C ATOM 393 C MET A 30 -3.371 -8.298 -14.173 1.00 0.00 C ATOM 394 O MET A 30 -3.066 -8.162 -15.358 1.00 0.00 O ATOM 395 CB MET A 30 -4.504 -10.146 -12.924 1.00 0.00 C ATOM 396 CG MET A 30 -5.707 -9.637 -13.700 1.00 0.00 C ATOM 397 SD MET A 30 -5.669 -10.122 -15.437 1.00 0.00 S ATOM 398 CE MET A 30 -7.401 -9.972 -15.868 1.00 0.00 C ATOM 0 H MET A 30 -2.614 -9.486 -11.444 1.00 0.00 H new ATOM 0 HA MET A 30 -2.773 -10.351 -14.181 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.502 -11.236 -12.947 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.604 -9.850 -11.880 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.619 -10.018 -13.240 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.746 -8.550 -13.631 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.540 -10.239 -16.916 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.991 -10.641 -15.242 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.728 -8.944 -15.710 1.00 0.00 H new ATOM 408 N CYS A 31 -3.888 -7.317 -13.442 1.00 0.00 N ATOM 409 CA CYS A 31 -4.134 -5.993 -14.002 1.00 0.00 C ATOM 410 C CYS A 31 -2.921 -5.088 -13.810 1.00 0.00 C ATOM 411 O CYS A 31 -2.799 -4.049 -14.459 1.00 0.00 O ATOM 412 CB CYS A 31 -5.365 -5.361 -13.350 1.00 0.00 C ATOM 413 SG CYS A 31 -5.167 -5.008 -11.574 1.00 0.00 S ATOM 0 H CYS A 31 -4.145 -7.413 -12.460 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.316 -6.106 -15.071 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.602 -4.433 -13.870 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.217 -6.028 -13.484 1.00 0.00 H new ATOM 418 N ASP A 32 -2.026 -5.489 -12.913 1.00 0.00 N ATOM 419 CA ASP A 32 -0.822 -4.715 -12.636 1.00 0.00 C ATOM 420 C ASP A 32 -1.174 -3.354 -12.045 1.00 0.00 C ATOM 421 O ASP A 32 -0.517 -2.353 -12.329 1.00 0.00 O ATOM 422 CB ASP A 32 -0.001 -4.534 -13.913 1.00 0.00 C ATOM 423 CG ASP A 32 1.010 -5.645 -14.115 1.00 0.00 C ATOM 424 OD1 ASP A 32 2.000 -5.693 -13.355 1.00 0.00 O ATOM 425 OD2 ASP A 32 0.811 -6.468 -15.032 1.00 0.00 O ATOM 0 H ASP A 32 -2.112 -6.345 -12.366 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.227 -5.264 -11.906 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.673 -4.498 -14.771 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.519 -3.577 -13.874 1.00 0.00 H new ATOM 430 N VAL A 33 -2.217 -3.324 -11.221 1.00 0.00 N ATOM 431 CA VAL A 33 -2.658 -2.086 -10.590 1.00 0.00 C ATOM 432 C VAL A 33 -2.036 -1.922 -9.208 1.00 0.00 C ATOM 433 O VAL A 33 -1.816 -2.901 -8.494 1.00 0.00 O ATOM 434 CB VAL A 33 -4.192 -2.037 -10.459 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.650 -2.833 -9.247 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.674 -0.597 -10.376 1.00 0.00 C ATOM 0 H VAL A 33 -2.772 -4.143 -10.975 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.330 -1.269 -11.233 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.630 -2.491 -11.348 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.736 -2.787 -9.171 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.338 -3.872 -9.355 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.205 -2.412 -8.346 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.760 -0.582 -10.284 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.229 -0.114 -9.506 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.379 -0.062 -11.279 1.00 0.00 H new ATOM 446 N ARG A 34 -1.754 -0.678 -8.835 1.00 0.00 N ATOM 447 CA ARG A 34 -1.157 -0.385 -7.538 1.00 0.00 C ATOM 448 C ARG A 34 -2.065 -0.850 -6.404 1.00 0.00 C ATOM 449 O ARG A 34 -3.290 -0.766 -6.500 1.00 0.00 O ATOM 450 CB ARG A 34 -0.883 1.114 -7.406 1.00 0.00 C ATOM 451 CG ARG A 34 0.294 1.441 -6.501 1.00 0.00 C ATOM 452 CD ARG A 34 0.199 2.856 -5.953 1.00 0.00 C ATOM 453 NE ARG A 34 -0.982 3.041 -5.115 1.00 0.00 N ATOM 454 CZ ARG A 34 -1.065 3.950 -4.150 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.039 4.754 -3.903 1.00 0.00 N ATOM 456 NH2 ARG A 34 -2.174 4.057 -3.430 1.00 0.00 N ATOM 0 H ARG A 34 -1.930 0.144 -9.413 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.214 -0.927 -7.469 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.695 1.529 -8.396 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.776 1.605 -7.019 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.327 0.731 -5.675 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.225 1.327 -7.057 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.094 3.081 -5.373 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.170 3.564 -6.781 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.788 2.439 -5.280 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.815 4.675 -4.455 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.105 5.451 -3.162 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.965 3.441 -3.617 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.236 4.756 -2.689 1.00 0.00 H new ATOM 470 N LYS A 35 -1.457 -1.340 -5.329 1.00 0.00 N ATOM 471 CA LYS A 35 -2.209 -1.818 -4.175 1.00 0.00 C ATOM 472 C LYS A 35 -2.218 -0.775 -3.061 1.00 0.00 C ATOM 473 O LYS A 35 -1.239 -0.057 -2.863 1.00 0.00 O ATOM 474 CB LYS A 35 -1.611 -3.127 -3.657 1.00 0.00 C ATOM 475 CG LYS A 35 -0.471 -2.928 -2.672 1.00 0.00 C ATOM 476 CD LYS A 35 -0.122 -4.221 -1.955 1.00 0.00 C ATOM 477 CE LYS A 35 -1.050 -4.473 -0.777 1.00 0.00 C ATOM 478 NZ LYS A 35 -0.753 -5.768 -0.103 1.00 0.00 N ATOM 0 H LYS A 35 -0.444 -1.417 -5.233 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.237 -1.995 -4.491 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.397 -3.711 -3.177 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.251 -3.712 -4.503 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.407 -2.555 -3.200 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.749 -2.169 -1.941 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.186 -5.055 -2.654 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.909 -4.177 -1.604 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.954 -3.659 -0.058 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.084 -4.472 -1.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.246 -5.804 0.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.077 -6.554 -0.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.272 -5.851 0.053 1.00 0.00 H new ATOM 492 N GLY A 36 -3.330 -0.699 -2.336 1.00 0.00 N ATOM 493 CA GLY A 36 -3.444 0.258 -1.251 1.00 0.00 C ATOM 494 C GLY A 36 -4.757 1.015 -1.281 1.00 0.00 C ATOM 495 O GLY A 36 -4.902 1.994 -2.014 1.00 0.00 O ATOM 0 H GLY A 36 -4.154 -1.283 -2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.351 -0.264 -0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.618 0.967 -1.308 1.00 0.00 H new ATOM 499 N THR A 37 -5.718 0.560 -0.483 1.00 0.00 N ATOM 500 CA THR A 37 -7.027 1.199 -0.423 1.00 0.00 C ATOM 501 C THR A 37 -6.895 2.709 -0.267 1.00 0.00 C ATOM 502 O THR A 37 -7.514 3.476 -1.005 1.00 0.00 O ATOM 503 CB THR A 37 -7.869 0.645 0.742 1.00 0.00 C ATOM 504 OG1 THR A 37 -8.022 -0.772 0.605 1.00 0.00 O ATOM 505 CG2 THR A 37 -9.238 1.307 0.782 1.00 0.00 C ATOM 0 H THR A 37 -5.614 -0.248 0.130 1.00 0.00 H new ATOM 0 HA THR A 37 -7.531 0.977 -1.364 1.00 0.00 H new ATOM 0 HB THR A 37 -7.349 0.865 1.674 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.557 -1.117 1.350 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.815 0.900 1.613 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.118 2.382 0.916 1.00 0.00 H new ATOM 0 HG23 THR A 37 -9.763 1.114 -0.153 1.00 0.00 H new ATOM 513 N SER A 38 -6.084 3.131 0.699 1.00 0.00 N ATOM 514 CA SER A 38 -5.873 4.551 0.954 1.00 0.00 C ATOM 515 C SER A 38 -4.502 4.995 0.454 1.00 0.00 C ATOM 516 O SER A 38 -3.528 4.246 0.528 1.00 0.00 O ATOM 517 CB SER A 38 -6.004 4.847 2.449 1.00 0.00 C ATOM 518 OG SER A 38 -5.786 6.221 2.718 1.00 0.00 O ATOM 0 H SER A 38 -5.563 2.509 1.317 1.00 0.00 H new ATOM 0 HA SER A 38 -6.636 5.110 0.412 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.997 4.559 2.794 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.286 4.246 3.006 1.00 0.00 H new ATOM 0 HG SER A 38 -5.877 6.384 3.680 1.00 0.00 H new ATOM 524 N THR A 39 -4.434 6.221 -0.057 1.00 0.00 N ATOM 525 CA THR A 39 -3.184 6.766 -0.571 1.00 0.00 C ATOM 526 C THR A 39 -2.177 6.987 0.552 1.00 0.00 C ATOM 527 O THR A 39 -0.986 6.719 0.393 1.00 0.00 O ATOM 528 CB THR A 39 -3.413 8.099 -1.309 1.00 0.00 C ATOM 529 OG1 THR A 39 -2.170 8.602 -1.809 1.00 0.00 O ATOM 530 CG2 THR A 39 -4.047 9.127 -0.384 1.00 0.00 C ATOM 0 H THR A 39 -5.230 6.855 -0.126 1.00 0.00 H new ATOM 0 HA THR A 39 -2.786 6.034 -1.274 1.00 0.00 H new ATOM 0 HB THR A 39 -4.091 7.916 -2.142 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.325 9.449 -2.278 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.199 10.060 -0.927 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.007 8.753 -0.028 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.389 9.305 0.467 1.00 0.00 H new ATOM 538 N ARG A 40 -2.663 7.477 1.688 1.00 0.00 N ATOM 539 CA ARG A 40 -1.805 7.734 2.838 1.00 0.00 C ATOM 540 C ARG A 40 -1.136 6.448 3.315 1.00 0.00 C ATOM 541 O ARG A 40 -1.622 5.348 3.054 1.00 0.00 O ATOM 542 CB ARG A 40 -2.616 8.352 3.979 1.00 0.00 C ATOM 543 CG ARG A 40 -1.776 9.157 4.957 1.00 0.00 C ATOM 544 CD ARG A 40 -1.291 10.458 4.336 1.00 0.00 C ATOM 545 NE ARG A 40 -0.268 11.106 5.152 1.00 0.00 N ATOM 546 CZ ARG A 40 0.633 11.953 4.665 1.00 0.00 C ATOM 547 NH1 ARG A 40 0.636 12.252 3.374 1.00 0.00 N ATOM 548 NH2 ARG A 40 1.532 12.502 5.471 1.00 0.00 N ATOM 0 H ARG A 40 -3.646 7.704 1.836 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.029 8.435 2.531 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.386 8.998 3.558 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.128 7.557 4.521 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.363 9.375 5.849 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.919 8.564 5.277 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.889 10.258 3.343 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.135 11.135 4.208 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.244 10.897 6.150 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.054 11.832 2.752 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.329 12.902 3.003 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.532 12.274 6.465 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.223 13.152 5.097 1.00 0.00 H new ATOM 562 N LYS A 41 -0.016 6.595 4.016 1.00 0.00 N ATOM 563 CA LYS A 41 0.721 5.447 4.531 1.00 0.00 C ATOM 564 C LYS A 41 1.205 5.705 5.955 1.00 0.00 C ATOM 565 O LYS A 41 1.560 6.825 6.322 1.00 0.00 O ATOM 566 CB LYS A 41 1.913 5.133 3.625 1.00 0.00 C ATOM 567 CG LYS A 41 1.542 4.341 2.383 1.00 0.00 C ATOM 568 CD LYS A 41 2.674 4.327 1.371 1.00 0.00 C ATOM 569 CE LYS A 41 2.573 5.498 0.404 1.00 0.00 C ATOM 570 NZ LYS A 41 3.075 6.762 1.010 1.00 0.00 N ATOM 0 H LYS A 41 0.401 7.498 4.240 1.00 0.00 H new ATOM 0 HA LYS A 41 0.047 4.590 4.545 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.384 6.068 3.322 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.654 4.573 4.195 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.292 3.318 2.664 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.651 4.773 1.928 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.630 4.366 1.893 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.653 3.391 0.813 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.144 5.275 -0.497 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.535 5.629 0.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.451 7.380 0.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.295 7.246 1.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.830 6.544 1.692 1.00 0.00 H new ATOM 584 N PRO A 42 1.221 4.645 6.776 1.00 0.00 N ATOM 585 CA PRO A 42 1.661 4.732 8.172 1.00 0.00 C ATOM 586 C PRO A 42 3.162 4.972 8.292 1.00 0.00 C ATOM 587 O PRO A 42 3.717 4.956 9.391 1.00 0.00 O ATOM 588 CB PRO A 42 1.291 3.362 8.746 1.00 0.00 C ATOM 589 CG PRO A 42 1.277 2.449 7.569 1.00 0.00 C ATOM 590 CD PRO A 42 0.811 3.280 6.406 1.00 0.00 C ATOM 0 HA PRO A 42 1.197 5.568 8.695 1.00 0.00 H new ATOM 0 HB2 PRO A 42 2.017 3.036 9.491 1.00 0.00 H new ATOM 0 HB3 PRO A 42 0.319 3.388 9.238 1.00 0.00 H new ATOM 0 HG2 PRO A 42 2.269 2.038 7.382 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.609 1.605 7.738 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.274 2.960 5.473 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.268 3.208 6.267 1.00 0.00 H new ATOM 598 N ARG A 43 3.814 5.194 7.156 1.00 0.00 N ATOM 599 CA ARG A 43 5.252 5.437 7.134 1.00 0.00 C ATOM 600 C ARG A 43 5.624 6.583 8.070 1.00 0.00 C ATOM 601 O ARG A 43 5.334 7.750 7.807 1.00 0.00 O ATOM 602 CB ARG A 43 5.716 5.754 5.712 1.00 0.00 C ATOM 603 CG ARG A 43 7.214 5.983 5.597 1.00 0.00 C ATOM 604 CD ARG A 43 7.728 5.624 4.211 1.00 0.00 C ATOM 605 NE ARG A 43 8.972 6.319 3.892 1.00 0.00 N ATOM 606 CZ ARG A 43 10.173 5.875 4.245 1.00 0.00 C ATOM 607 NH1 ARG A 43 10.292 4.744 4.925 1.00 0.00 N ATOM 608 NH2 ARG A 43 11.259 6.564 3.916 1.00 0.00 N ATOM 0 H ARG A 43 3.370 5.211 6.238 1.00 0.00 H new ATOM 0 HA ARG A 43 5.753 4.532 7.478 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.431 4.933 5.054 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.193 6.642 5.358 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.441 7.027 5.811 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.733 5.384 6.345 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.889 4.548 4.151 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.972 5.875 3.467 1.00 0.00 H new ATOM 0 HE ARG A 43 8.916 7.193 3.370 1.00 0.00 H new ATOM 0 HH11 ARG A 43 9.460 4.212 5.179 1.00 0.00 H new ATOM 0 HH12 ARG A 43 11.216 4.406 5.195 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.171 7.435 3.392 1.00 0.00 H new ATOM 0 HH22 ARG A 43 12.181 6.223 4.187 1.00 0.00 H new ATOM 622 N PRO A 44 6.280 6.244 9.190 1.00 0.00 N ATOM 623 CA PRO A 44 6.705 7.231 10.187 1.00 0.00 C ATOM 624 C PRO A 44 7.834 8.121 9.678 1.00 0.00 C ATOM 625 O PRO A 44 8.353 8.963 10.411 1.00 0.00 O ATOM 626 CB PRO A 44 7.190 6.368 11.355 1.00 0.00 C ATOM 627 CG PRO A 44 7.590 5.075 10.731 1.00 0.00 C ATOM 628 CD PRO A 44 6.658 4.872 9.568 1.00 0.00 C ATOM 0 HA PRO A 44 5.900 7.917 10.450 1.00 0.00 H new ATOM 0 HB2 PRO A 44 8.029 6.835 11.870 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.402 6.224 12.094 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.628 5.106 10.399 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.508 4.255 11.445 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.148 4.350 8.747 1.00 0.00 H new ATOM 0 HD3 PRO A 44 5.788 4.279 9.849 1.00 0.00 H new ATOM 636 N VAL A 45 8.209 7.929 8.417 1.00 0.00 N ATOM 637 CA VAL A 45 9.276 8.716 7.809 1.00 0.00 C ATOM 638 C VAL A 45 8.708 9.871 6.991 1.00 0.00 C ATOM 639 O VAL A 45 7.741 9.703 6.249 1.00 0.00 O ATOM 640 CB VAL A 45 10.166 7.847 6.901 1.00 0.00 C ATOM 641 CG1 VAL A 45 11.274 8.685 6.280 1.00 0.00 C ATOM 642 CG2 VAL A 45 10.746 6.679 7.685 1.00 0.00 C ATOM 0 H VAL A 45 7.790 7.236 7.797 1.00 0.00 H new ATOM 0 HA VAL A 45 9.881 9.114 8.624 1.00 0.00 H new ATOM 0 HB VAL A 45 9.551 7.445 6.095 1.00 0.00 H new ATOM 0 HG11 VAL A 45 11.893 8.054 5.642 1.00 0.00 H new ATOM 0 HG12 VAL A 45 10.835 9.485 5.684 1.00 0.00 H new ATOM 0 HG13 VAL A 45 11.889 9.117 7.069 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.372 6.075 7.028 1.00 0.00 H new ATOM 0 HG22 VAL A 45 11.347 7.058 8.512 1.00 0.00 H new ATOM 0 HG23 VAL A 45 9.935 6.066 8.078 1.00 0.00 H new ATOM 652 N SER A 46 9.318 11.044 7.131 1.00 0.00 N ATOM 653 CA SER A 46 8.872 12.229 6.408 1.00 0.00 C ATOM 654 C SER A 46 9.016 12.032 4.902 1.00 0.00 C ATOM 655 O SER A 46 9.900 11.309 4.442 1.00 0.00 O ATOM 656 CB SER A 46 9.671 13.455 6.852 1.00 0.00 C ATOM 657 OG SER A 46 9.057 14.652 6.408 1.00 0.00 O ATOM 0 H SER A 46 10.122 11.199 7.739 1.00 0.00 H new ATOM 0 HA SER A 46 7.818 12.389 6.637 1.00 0.00 H new ATOM 0 HB2 SER A 46 9.752 13.466 7.939 1.00 0.00 H new ATOM 0 HB3 SER A 46 10.685 13.395 6.457 1.00 0.00 H new ATOM 0 HG SER A 46 9.677 15.143 5.829 1.00 0.00 H new ATOM 663 N GLN A 47 8.142 12.681 4.140 1.00 0.00 N ATOM 664 CA GLN A 47 8.172 12.577 2.685 1.00 0.00 C ATOM 665 C GLN A 47 9.217 13.516 2.094 1.00 0.00 C ATOM 666 O GLN A 47 9.251 13.741 0.884 1.00 0.00 O ATOM 667 CB GLN A 47 6.794 12.896 2.102 1.00 0.00 C ATOM 668 CG GLN A 47 5.890 11.680 1.978 1.00 0.00 C ATOM 669 CD GLN A 47 5.593 11.035 3.317 1.00 0.00 C ATOM 670 OE1 GLN A 47 4.858 11.587 4.136 1.00 0.00 O ATOM 671 NE2 GLN A 47 6.163 9.858 3.546 1.00 0.00 N ATOM 0 H GLN A 47 7.405 13.284 4.505 1.00 0.00 H new ATOM 0 HA GLN A 47 8.441 11.554 2.424 1.00 0.00 H new ATOM 0 HB2 GLN A 47 6.305 13.639 2.732 1.00 0.00 H new ATOM 0 HB3 GLN A 47 6.920 13.346 1.117 1.00 0.00 H new ATOM 0 HG2 GLN A 47 4.953 11.975 1.505 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.361 10.947 1.322 1.00 0.00 H new ATOM 0 HE21 GLN A 47 6.765 9.437 2.839 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.999 9.375 4.429 1.00 0.00 H new ATOM 680 N SER A 48 10.069 14.063 2.955 1.00 0.00 N ATOM 681 CA SER A 48 11.114 14.982 2.518 1.00 0.00 C ATOM 682 C SER A 48 12.122 14.271 1.621 1.00 0.00 C ATOM 683 O SER A 48 12.253 14.590 0.440 1.00 0.00 O ATOM 684 CB SER A 48 11.829 15.588 3.727 1.00 0.00 C ATOM 685 OG SER A 48 10.948 16.396 4.488 1.00 0.00 O ATOM 0 H SER A 48 10.056 13.886 3.959 1.00 0.00 H new ATOM 0 HA SER A 48 10.644 15.781 1.945 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.230 14.791 4.354 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.676 16.185 3.391 1.00 0.00 H new ATOM 0 HG SER A 48 11.428 16.770 5.256 1.00 0.00 H new ATOM 691 N GLY A 49 12.835 13.304 2.191 1.00 0.00 N ATOM 692 CA GLY A 49 13.823 12.562 1.430 1.00 0.00 C ATOM 693 C GLY A 49 15.215 12.679 2.018 1.00 0.00 C ATOM 694 O GLY A 49 15.712 11.767 2.679 1.00 0.00 O ATOM 0 H GLY A 49 12.746 13.021 3.167 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.535 11.511 1.393 1.00 0.00 H new ATOM 0 HA3 GLY A 49 13.834 12.926 0.403 1.00 0.00 H new ATOM 698 N PRO A 50 15.869 13.825 1.777 1.00 0.00 N ATOM 699 CA PRO A 50 17.222 14.084 2.277 1.00 0.00 C ATOM 700 C PRO A 50 17.255 14.270 3.790 1.00 0.00 C ATOM 701 O PRO A 50 17.140 15.389 4.290 1.00 0.00 O ATOM 702 CB PRO A 50 17.619 15.383 1.570 1.00 0.00 C ATOM 703 CG PRO A 50 16.327 16.057 1.263 1.00 0.00 C ATOM 704 CD PRO A 50 15.338 14.955 0.997 1.00 0.00 C ATOM 0 HA PRO A 50 17.896 13.251 2.078 1.00 0.00 H new ATOM 0 HB2 PRO A 50 18.248 16.004 2.207 1.00 0.00 H new ATOM 0 HB3 PRO A 50 18.186 15.182 0.661 1.00 0.00 H new ATOM 0 HG2 PRO A 50 16.003 16.679 2.098 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.424 16.711 0.397 1.00 0.00 H new ATOM 0 HD2 PRO A 50 14.334 15.230 1.320 1.00 0.00 H new ATOM 0 HD3 PRO A 50 15.277 14.717 -0.065 1.00 0.00 H new ATOM 712 N SER A 51 17.413 13.167 4.514 1.00 0.00 N ATOM 713 CA SER A 51 17.457 13.208 5.971 1.00 0.00 C ATOM 714 C SER A 51 18.541 12.279 6.508 1.00 0.00 C ATOM 715 O SER A 51 18.553 11.084 6.212 1.00 0.00 O ATOM 716 CB SER A 51 16.098 12.817 6.555 1.00 0.00 C ATOM 717 OG SER A 51 15.196 13.909 6.524 1.00 0.00 O ATOM 0 H SER A 51 17.513 12.233 4.115 1.00 0.00 H new ATOM 0 HA SER A 51 17.694 14.228 6.274 1.00 0.00 H new ATOM 0 HB2 SER A 51 15.683 11.982 5.990 1.00 0.00 H new ATOM 0 HB3 SER A 51 16.225 12.475 7.582 1.00 0.00 H new ATOM 0 HG SER A 51 14.335 13.633 6.901 1.00 0.00 H new ATOM 723 N SER A 52 19.451 12.837 7.301 1.00 0.00 N ATOM 724 CA SER A 52 20.542 12.060 7.877 1.00 0.00 C ATOM 725 C SER A 52 20.034 11.158 8.997 1.00 0.00 C ATOM 726 O SER A 52 20.133 9.934 8.917 1.00 0.00 O ATOM 727 CB SER A 52 21.632 12.991 8.411 1.00 0.00 C ATOM 728 OG SER A 52 22.570 13.313 7.398 1.00 0.00 O ATOM 0 H SER A 52 19.454 13.824 7.559 1.00 0.00 H new ATOM 0 HA SER A 52 20.963 11.432 7.092 1.00 0.00 H new ATOM 0 HB2 SER A 52 21.178 13.905 8.794 1.00 0.00 H new ATOM 0 HB3 SER A 52 22.144 12.514 9.247 1.00 0.00 H new ATOM 0 HG SER A 52 23.255 13.910 7.764 1.00 0.00 H new ATOM 734 N GLY A 53 19.490 11.772 10.043 1.00 0.00 N ATOM 735 CA GLY A 53 18.974 11.011 11.166 1.00 0.00 C ATOM 736 C GLY A 53 18.891 11.834 12.436 1.00 0.00 C ATOM 737 O GLY A 53 18.041 12.719 12.521 1.00 0.00 O ATOM 0 H GLY A 53 19.397 12.784 10.133 1.00 0.00 H new ATOM 0 HA2 GLY A 53 17.983 10.630 10.918 1.00 0.00 H new ATOM 0 HA3 GLY A 53 19.614 10.146 11.339 1.00 0.00 H new TER 741 GLY A 53 HETATM 742 ZN ZN A 201 -5.702 -6.736 -10.234 1.00 0.00 ZN