#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kay s GLU 2 N 0.00 0.49 0.97 0.03 8.01 -1.26 -5.17 118.70 121.76 2kay s GLU 2 Ca 0.00 0.48 -0.12 0.00 0.01 0.00 0.00 54.97 55.34 2kay s GLU 2 Cb 0.00 0.24 0.10 0.00 -4.31 0.00 0.00 34.13 30.16 2kay s GLU 2 CO 0.00 -0.07 0.71 0.25 0.01 0.00 0.00 175.26 176.16 2kay n THR 3 N 2.70 0.00 0.29 3.63 -2.24 -1.26 -4.74 114.28 112.66 2kay n THR 3 Ca -0.14 -0.14 0.12 0.00 -2.27 0.00 0.00 64.05 61.62 2kay n THR 3 Cb 0.57 -0.80 0.54 0.00 -2.10 0.00 0.00 70.33 68.55 2kay n THR 3 CO 0.00 0.00 0.00 -0.81 -0.57 0.00 0.00 175.07 173.69 2kay n PRO 4 N -2.97 0.17 -0.04 -0.78 -0.04 -1.26 -1.01 135.00 129.08 2kay n PRO 4 Ca 0.08 0.53 -0.16 0.00 -0.04 0.00 0.00 63.50 63.91 2kay n PRO 4 Cb 0.54 -1.92 -0.13 0.00 -0.04 0.00 0.00 33.50 31.94 2kay n PRO 4 CO 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 175.50 175.39 2kay h LEU 5 N 0.00 0.14 -1.29 1.53 -0.00 -1.98 -0.47 115.31 113.24 2kay h LEU 5 Ca 0.00 -0.97 0.11 0.00 -0.00 0.00 0.00 57.88 57.02 2kay h LEU 5 Cb 0.20 -0.04 -0.06 0.00 -0.00 0.00 0.00 40.66 40.76 2kay h LEU 5 CO 0.00 1.13 0.55 -0.33 -0.00 0.00 0.00 178.44 179.79 2kay h GLU 6 N -0.81 0.74 -0.53 1.13 5.08 -1.87 0.14 114.58 118.47 2kay h GLU 6 Ca -0.05 -0.04 -0.07 0.00 -1.00 0.00 0.00 59.36 58.19 2kay h GLU 6 Cb 1.20 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 30.26 2kay h GLU 6 CO 0.04 0.49 0.05 -0.22 -1.00 0.00 0.00 179.01 178.37 2kay h LYS 7 N 0.76 0.86 -0.43 2.33 3.64 -1.11 -1.32 116.57 121.30 2kay h LYS 7 Ca 0.40 -0.22 -0.04 0.00 -1.27 0.00 0.00 60.65 59.52 2kay h LYS 7 Cb 0.51 -0.11 -0.02 0.00 -0.41 0.00 0.00 32.23 32.21 2kay h LYS 7 CO -0.17 0.82 0.10 0.00 -2.27 0.00 0.00 179.45 177.94 2kay h ALA 8 N 1.24 0.56 -0.36 5.00 0.00 0.72 0.90 119.26 127.33 2kay h ALA 8 Ca 0.16 -0.20 -0.03 0.00 0.00 0.00 0.00 54.91 54.85 2kay h ALA 8 Cb 0.41 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 2kay h ALA 8 CO 0.01 0.25 0.12 -0.07 0.00 0.00 0.00 179.25 179.56 2kay h LEU 9 N 0.55 0.52 -0.15 0.00 3.38 -1.11 0.63 115.31 119.14 2kay h LEU 9 Ca 0.13 -0.20 0.05 0.00 0.09 0.00 0.00 57.88 57.96 2kay h LEU 9 Cb 0.32 -0.14 -0.06 0.00 0.09 0.00 0.00 40.66 40.87 2kay h LEU 9 CO 0.00 0.57 -0.24 0.74 0.09 0.00 0.00 178.44 179.60 2kay h THR 10 N 0.43 0.41 -0.06 0.22 2.02 -1.17 -2.19 112.91 112.57 2kay h THR 10 Ca 0.12 0.00 -0.11 0.00 0.77 0.00 0.00 66.41 67.18 2kay h THR 10 Cb 0.24 0.41 -0.01 0.00 -1.74 0.00 0.00 68.15 67.04 2kay h THR 10 CO -0.01 0.00 -0.49 0.00 0.37 0.00 0.00 175.52 175.40 2kay h THR 11 N -0.30 1.35 -0.51 3.16 1.03 -0.59 -1.77 112.91 115.29 2kay h THR 11 Ca 0.11 -1.69 -0.00 0.00 -0.01 0.00 0.00 66.41 64.81 2kay h THR 11 Cb 0.46 1.85 -0.02 0.00 -1.07 0.00 0.00 68.15 69.36 2kay h THR 11 CO -0.32 0.50 0.32 0.24 -0.01 0.00 0.00 175.52 176.24 2kay h MET 12 N 0.12 0.68 0.00 0.00 2.07 -0.62 -0.32 114.93 116.86 2kay h MET 12 Ca 0.00 -0.06 -0.09 0.00 -2.07 0.00 0.00 59.70 57.49 2kay h MET 12 Cb 0.90 -0.15 -0.01 0.00 -1.87 0.00 0.00 31.60 30.47 2kay h MET 12 CO 0.07 0.48 -0.43 -0.39 1.07 0.00 0.00 176.91 177.71 2kay h VAL 13 N 0.68 0.88 0.01 -2.22 -1.51 -1.23 -2.48 116.25 110.39 2kay h VAL 13 Ca 0.18 -1.82 -0.00 0.00 -1.23 0.00 0.00 66.70 63.83 2kay h VAL 13 Cb -0.03 2.13 0.00 0.00 -2.13 0.00 0.00 31.29 31.26 2kay h VAL 13 CO -0.04 0.43 -0.01 0.74 -1.23 0.00 0.00 177.57 177.46 2kay h THR 14 N 0.00 1.34 -0.79 7.19 2.02 -0.99 -0.76 112.91 120.93 2kay h THR 14 Ca -0.00 -1.08 0.00 0.00 0.77 0.00 0.00 66.41 66.10 2kay h THR 14 Cb 1.10 2.07 -0.04 0.00 -1.74 0.00 0.00 68.15 69.54 2kay h THR 14 CO 0.06 0.28 0.49 0.71 0.37 0.00 0.00 175.52 177.43 2kay h THR 15 N -0.48 1.21 -0.04 3.16 1.35 -1.15 -2.56 112.91 114.41 2kay h THR 15 Ca -0.00 -0.44 -0.00 0.00 -0.55 0.00 0.00 66.41 65.42 2kay h THR 15 Cb 0.47 0.09 -0.00 0.00 -1.73 0.00 0.00 68.15 66.98 2kay h THR 15 CO 0.00 0.22 0.01 0.15 -0.25 0.00 0.00 175.52 175.65 2kay h PHE 16 N 1.07 0.06 -0.62 4.73 3.57 -1.33 -0.07 116.94 124.36 2kay h PHE 16 Ca 0.28 -0.01 0.01 0.00 3.53 0.00 0.00 57.97 61.79 2kay h PHE 16 Cb -0.07 -0.02 -0.03 0.00 2.79 0.00 0.00 35.95 38.61 2kay h PHE 16 CO -0.01 0.29 0.40 0.45 -2.23 0.00 0.00 178.31 177.21 2kay h HIS 17 N -0.18 0.76 -0.44 0.41 3.86 -1.19 0.15 115.15 118.52 2kay h HIS 17 Ca 0.01 0.02 -0.03 0.00 -1.16 0.00 0.00 60.37 59.21 2kay h HIS 17 Cb 0.26 -0.25 -0.02 0.00 1.06 0.00 0.00 27.41 28.46 2kay h HIS 17 CO 0.01 0.47 0.16 -0.22 0.86 0.00 0.00 177.93 179.21 2kay h LYS 18 N 0.81 0.66 0.03 2.45 3.64 -1.05 -3.07 116.57 120.04 2kay h LYS 18 Ca 0.23 -0.13 -0.18 0.00 -1.27 0.00 0.00 60.65 59.31 2kay h LYS 18 Cb -0.06 -0.10 0.02 0.00 -0.41 0.00 0.00 32.23 31.67 2kay h LYS 18 CO -0.06 0.62 -0.72 1.88 -2.27 0.00 0.00 179.45 178.90 2kay h TYR 19 N 0.56 0.67 0.00 1.91 0.05 -1.04 -3.40 116.97 115.72 2kay h TYR 19 Ca 0.14 -0.38 -0.02 0.00 0.05 0.00 0.00 58.73 58.52 2kay h TYR 19 Cb 0.21 -0.07 -0.00 0.00 1.01 0.00 0.00 36.73 37.88 2kay h TYR 19 CO 0.00 1.22 -0.09 1.03 -1.05 0.00 0.00 178.16 179.27 2kay h SER 20 N -0.07 0.00 -0.00 3.88 0.87 -0.59 0.11 113.55 117.74 2kay h SER 20 Ca -0.10 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.46 2kay h SER 20 Cb 1.44 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.40 2kay h SER 20 CO 0.14 0.09 0.00 0.61 -0.53 0.00 0.00 176.83 177.14 2kay n GLY 21 N -0.97 -0.95 2.59 5.77 0.00 -1.22 -3.75 105.19 106.65 2kay n GLY 21 Ca -0.02 -0.15 -0.41 0.00 0.00 0.00 0.00 46.02 45.43 2kay n GLY 21 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kay n ARG 22 N -0.81 4.02 -0.01 1.61 3.00 0.02 -4.97 116.66 119.52 2kay n ARG 22 Ca 0.17 -3.22 0.00 0.00 -0.01 0.00 0.00 57.85 54.79 2kay n ARG 22 Cb 0.09 -2.80 -0.00 0.00 0.00 0.00 0.00 32.46 29.75 2kay n ARG 22 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.63 178.02 2kay n GLU 23 N 3.02 -0.03 0.00 5.56 1.02 -1.26 -4.71 120.64 124.24 2kay n GLU 23 Ca 0.57 0.02 0.00 0.00 -0.02 0.00 0.00 57.16 57.73 2kay n GLU 23 Cb 0.29 -0.03 0.00 0.00 -0.02 0.00 0.00 31.44 31.68 2kay n GLU 23 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2kay n GLY 24 N -0.17 1.07 3.83 0.62 0.00 -1.26 -4.48 105.19 104.80 2kay n GLY 24 Ca 0.00 -0.59 -0.30 0.00 0.00 0.00 0.00 46.02 45.13 2kay n GLY 24 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kay s SER 25 N -4.00 4.48 0.00 1.61 0.01 -1.26 -4.99 113.70 109.54 2kay s SER 25 Ca 0.00 1.10 0.19 0.00 1.31 0.00 0.00 55.95 58.54 2kay s SER 25 Cb 0.00 -1.77 0.81 0.00 0.21 0.00 0.00 66.02 65.28 2kay s SER 25 CO 0.00 -1.95 1.56 2.29 0.41 0.00 0.00 173.24 175.55 2kay n LYS 26 N -3.40 1.45 0.00 12.44 2.85 -1.25 -3.14 118.16 127.13 2kay n LYS 26 Ca 0.07 -0.68 0.12 0.00 -1.05 0.00 0.00 58.31 56.76 2kay n LYS 26 Cb 0.58 -1.33 0.11 0.00 -0.65 0.00 0.00 35.03 33.73 2kay n LYS 26 CO 0.00 0.00 0.00 -0.11 -0.05 0.00 0.00 177.40 177.24 2kay n LEU 27 N -0.08 1.67 -3.83 -5.58 7.94 -1.26 -4.69 117.00 111.16 2kay n LEU 27 Ca 0.14 -0.59 -0.12 0.00 -1.11 0.00 0.00 56.01 54.34 2kay n LEU 27 Cb 0.22 -0.04 -0.09 0.00 0.53 0.00 0.00 43.42 44.04 2kay n LEU 27 CO 0.11 0.31 -0.10 0.42 -1.11 0.00 0.00 177.39 177.02 2kay s THR 28 N -2.51 0.07 -0.43 1.96 -4.23 -1.19 -4.18 115.64 105.13 2kay s THR 28 Ca 0.20 -0.60 -0.08 0.00 -1.18 0.00 0.00 61.69 60.03 2kay s THR 28 Cb 0.18 -0.49 0.10 0.00 1.34 0.00 0.00 72.50 73.63 2kay s THR 28 CO 0.57 -0.33 0.28 -0.76 -0.54 0.00 0.00 174.62 173.84 2kay s LEU 29 N -1.33 5.35 0.96 4.79 1.43 -1.02 -4.53 118.68 124.33 2kay s LEU 29 Ca -0.14 -1.74 -0.14 0.00 -1.03 0.00 0.00 54.13 51.08 2kay s LEU 29 Cb -0.07 -1.96 0.17 0.00 0.03 0.00 0.00 46.19 44.36 2kay s LEU 29 CO 0.02 -0.59 1.18 -0.55 0.23 0.00 0.00 176.35 176.64 2kay s SER 30 N 2.27 3.08 0.00 2.29 0.15 -1.26 -2.50 113.70 117.74 2kay s SER 30 Ca 0.05 0.72 0.00 0.00 0.70 0.00 0.00 55.95 57.42 2kay s SER 30 Cb -0.24 -1.10 0.00 0.00 -1.71 0.00 0.00 66.02 62.97 2kay s SER 30 CO -0.00 -2.79 0.88 -1.14 1.20 0.00 0.00 173.24 171.39 2kay n ARG 31 N -3.89 0.00 -0.12 5.44 0.63 -1.24 -0.71 116.66 116.79 2kay n ARG 31 Ca 0.10 0.38 -0.24 0.00 -0.92 0.00 0.00 57.85 57.17 2kay n ARG 31 Cb 0.60 -1.61 -0.11 0.00 0.45 0.00 0.00 32.46 31.79 2kay n ARG 31 CO 0.00 0.00 0.00 0.36 -2.51 0.00 0.00 177.63 175.48 2kay n LYS 32 N -1.38 0.57 -0.33 -0.14 2.85 -1.26 -4.07 118.16 114.40 2kay n LYS 32 Ca 0.00 0.47 0.06 0.00 -1.05 0.00 0.00 58.31 57.79 2kay n LYS 32 Cb 0.11 -1.66 0.22 0.00 -0.65 0.00 0.00 35.03 33.05 2kay n LYS 32 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 177.40 178.28 2kay h GLU 33 N -1.00 0.84 -0.11 -1.58 5.08 -1.33 -1.13 114.58 115.35 2kay h GLU 33 Ca -0.46 -0.05 -0.03 0.00 -1.00 0.00 0.00 59.36 57.83 2kay h GLU 33 Cb 1.39 -0.19 -0.00 0.00 0.50 0.00 0.00 28.75 30.44 2kay h GLU 33 CO -0.28 0.56 -0.04 1.25 -1.00 0.00 0.00 179.01 179.50 2kay h LEU 34 N 0.86 0.21 -0.27 1.33 7.12 -1.14 -1.69 115.31 121.73 2kay h LEU 34 Ca 0.47 -0.39 0.05 0.00 0.13 0.00 0.00 57.88 58.14 2kay h LEU 34 Cb 0.50 -0.06 -0.05 0.00 -0.53 0.00 0.00 40.66 40.53 2kay h LEU 34 CO -0.28 0.55 -0.03 0.11 -0.13 0.00 0.00 178.44 178.66 2kay h LYS 35 N -0.12 0.05 0.00 1.25 1.57 -1.62 -1.93 116.57 115.76 2kay h LYS 35 Ca 0.03 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.80 2kay h LYS 35 Cb 0.46 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.76 2kay h LYS 35 CO 0.01 0.03 0.00 -1.91 -0.57 0.00 0.00 179.45 177.01 2kay n GLU 36 N -5.19 0.01 -0.10 3.15 4.07 -0.46 -1.76 120.64 120.36 2kay n GLU 36 Ca -0.01 0.34 -0.17 0.00 -0.06 0.00 0.00 57.16 57.26 2kay n GLU 36 Cb 0.15 -1.52 -0.07 0.00 -0.06 0.00 0.00 31.44 29.93 2kay n GLU 36 CO 0.00 0.00 0.00 -0.11 -0.06 0.00 0.00 177.13 176.96 2kay n LEU 37 N -1.55 1.89 -0.06 4.31 0.00 -0.65 -4.32 117.00 116.61 2kay n LEU 37 Ca 0.02 0.44 -0.07 0.00 0.00 0.00 0.00 56.01 56.40 2kay n LEU 37 Cb 0.12 -0.87 -0.01 0.00 0.00 0.00 0.00 43.42 42.66 2kay n LEU 37 CO 0.10 0.07 0.78 0.40 0.00 0.00 0.00 177.39 178.73 2kay h ILE 38 N -1.00 0.62 0.00 1.96 2.04 -1.17 0.06 117.51 120.03 2kay h ILE 38 Ca -0.29 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.57 2kay h ILE 38 Cb 1.13 0.62 0.00 0.00 -0.74 0.00 0.00 36.82 37.83 2kay h ILE 38 CO -0.18 0.00 0.00 0.29 0.00 0.00 0.00 178.15 178.26 2kay n LYS 39 N -5.29 0.45 -0.01 2.37 5.02 -0.72 -1.29 118.16 118.69 2kay n LYS 39 Ca -0.00 0.05 0.10 0.00 -2.02 0.00 0.00 58.31 56.43 2kay n LYS 39 Cb 0.20 -1.50 -0.13 0.00 -0.02 0.00 0.00 35.03 33.58 2kay n LYS 39 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 2kay n LYS 40 N -1.13 0.64 -0.10 1.97 4.76 -0.11 -4.75 118.16 119.44 2kay n LYS 40 Ca 0.12 -0.10 -0.16 0.00 -2.87 0.00 0.00 58.31 55.30 2kay n LYS 40 Cb 0.10 -1.44 -0.06 0.00 -1.84 0.00 0.00 35.03 31.79 2kay n LYS 40 CO 0.00 0.00 0.00 -1.91 -1.37 0.00 0.00 177.40 174.12 2kay n GLU 41 N -1.87 0.53 -1.99 1.97 2.13 -0.41 -4.85 120.64 116.15 2kay n GLU 41 Ca -0.01 0.41 -0.27 0.00 0.66 0.00 0.00 57.16 57.96 2kay n GLU 41 Cb 0.42 -1.61 -0.05 0.00 0.27 0.00 0.00 31.44 30.48 2kay n GLU 41 CO 0.00 0.00 0.00 -0.51 -0.41 0.00 0.00 177.13 176.21 2kay s LEU 42 N -7.90 3.15 0.45 4.31 2.01 -0.52 -4.81 118.68 115.36 2kay s LEU 42 Ca -0.27 -0.49 0.31 0.00 0.01 0.00 0.00 54.13 53.69 2kay s LEU 42 Cb 0.06 -2.56 1.58 0.00 0.01 0.00 0.00 46.19 45.29 2kay s LEU 42 CO 0.43 -2.83 1.94 0.00 1.01 0.00 0.00 176.35 176.90 2kay h LEU 44 N 0.00 0.00 0.00 0.00 3.38 -1.99 -3.47 115.31 113.23 2kay h LEU 44 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 2kay h LEU 44 Cb 0.11 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.86 2kay h LEU 44 CO 0.00 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.14 2kay n GLY 45 N -1.36 1.23 0.00 0.83 0.00 -0.83 -4.71 105.19 100.35 2kay n GLY 45 Ca -0.02 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.06 2kay n GLY 45 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kay n GLU 46 N 0.00 0.19 -1.95 1.61 -0.58 -1.26 -4.32 120.64 114.33 2kay n GLU 46 Ca 0.00 0.15 -0.30 0.00 -0.42 0.00 0.00 57.16 56.59 2kay n GLU 46 Cb 0.00 -1.50 -0.06 0.00 -0.57 0.00 0.00 31.44 29.31 2kay n GLU 46 CO 0.00 0.00 0.00 -0.12 -0.48 0.00 0.00 177.13 176.53 2kay n MET 47 N -1.23 1.60 -3.61 3.49 1.56 -1.26 -4.92 117.12 112.75 2kay n MET 47 Ca 0.06 -2.40 -0.33 0.00 -0.27 0.00 0.00 57.70 54.76 2kay n MET 47 Cb 0.08 -3.62 -0.05 0.00 2.15 0.00 0.00 33.22 31.77 2kay n MET 47 CO 0.00 0.00 0.00 0.21 -0.73 0.00 0.00 175.97 175.45 2kay s LYS 48 N 6.26 3.70 0.27 2.12 2.20 -1.26 -4.83 119.74 128.20 2kay s LYS 48 Ca 0.67 0.06 -0.00 0.00 -0.36 0.00 0.00 55.97 56.34 2kay s LYS 48 Cb 0.01 -2.90 0.62 0.00 -1.51 0.00 0.00 37.83 34.06 2kay s LYS 48 CO 0.14 0.50 1.68 0.93 -0.36 0.00 0.00 175.35 178.23 2kay h GLU 49 N 3.23 0.29 -0.14 4.03 3.07 -1.95 0.14 114.58 123.25 2kay h GLU 49 Ca -0.48 -0.02 -0.17 0.00 -0.50 0.00 0.00 59.36 58.20 2kay h GLU 49 Cb 1.18 -0.06 -0.01 0.00 -0.84 0.00 0.00 28.75 29.02 2kay h GLU 49 CO 0.69 0.19 -0.61 0.77 -1.40 0.00 0.00 179.01 178.65 2kay h SER 50 N 0.29 0.54 0.67 1.42 0.02 -2.00 -2.91 113.55 111.58 2kay h SER 50 Ca 0.50 -0.31 0.00 0.00 -0.84 0.00 0.00 61.79 61.15 2kay h SER 50 Cb 0.94 -0.16 0.00 0.00 0.14 0.00 0.00 62.40 63.33 2kay h SER 50 CO -0.56 1.02 0.00 -1.20 -1.14 0.00 0.00 176.83 174.94 2kay n SER 51 N -3.92 0.00 0.07 3.07 7.64 0.41 -2.09 113.62 118.81 2kay n SER 51 Ca -0.03 0.42 -0.06 0.00 1.01 0.00 0.00 58.87 60.21 2kay n SER 51 Cb 0.63 -0.47 -0.10 0.00 -1.01 0.00 0.00 64.21 63.27 2kay n SER 51 CO 0.00 0.00 0.00 0.40 -3.01 0.00 0.00 175.04 172.43 2kay h ILE 52 N 0.00 1.63 -0.20 0.44 1.08 -1.11 -1.91 117.51 117.44 2kay h ILE 52 Ca 0.00 -3.27 -0.09 0.00 -0.39 0.00 0.00 64.86 61.11 2kay h ILE 52 Cb 0.34 2.79 -0.01 0.00 -3.07 0.00 0.00 36.82 36.86 2kay h ILE 52 CO 0.00 0.92 -0.28 0.44 -0.69 0.00 0.00 178.15 178.54 2kay h ASP 53 N 0.00 0.39 -0.22 1.72 5.19 -1.42 0.14 116.42 122.22 2kay h ASP 53 Ca -0.01 -0.13 -0.11 0.00 -0.62 0.00 0.00 57.03 56.15 2kay h ASP 53 Cb 1.71 -0.11 -0.00 0.00 0.18 0.00 0.00 39.33 41.11 2kay h ASP 53 CO 0.12 0.66 -0.31 -0.78 -3.12 0.00 0.00 179.24 175.82 2kay h ASP 54 N 0.34 0.66 -0.30 6.45 1.82 -1.61 -1.47 116.42 122.31 2kay h ASP 54 Ca 0.05 -0.51 -0.01 0.00 -0.39 0.00 0.00 57.03 56.17 2kay h ASP 54 Cb 0.67 -0.19 -0.01 0.00 0.68 0.00 0.00 39.33 40.48 2kay h ASP 54 CO 0.05 1.04 0.14 0.25 -1.61 0.00 0.00 179.24 179.10 2kay h LEU 55 N 0.30 0.40 -0.15 2.28 5.85 -1.14 0.16 115.31 123.01 2kay h LEU 55 Ca 0.02 -0.14 0.05 0.00 0.84 0.00 0.00 57.88 58.66 2kay h LEU 55 Cb 0.89 -0.10 -0.06 0.00 0.37 0.00 0.00 40.66 41.75 2kay h LEU 55 CO 0.07 0.43 -0.27 -0.03 -0.34 0.00 0.00 178.44 178.30 2kay h MET 56 N 0.35 -0.31 -0.30 1.25 4.05 -0.81 -0.36 114.93 118.79 2kay h MET 56 Ca 0.10 0.02 0.09 0.00 -0.28 0.00 0.00 59.70 59.63 2kay h MET 56 Cb 0.14 0.07 -0.01 0.00 -0.80 0.00 0.00 31.60 31.00 2kay h MET 56 CO -0.01 -0.21 0.24 -0.22 0.23 0.00 0.00 176.91 176.94 2kay h LYS 57 N -0.32 0.00 0.15 0.39 3.11 -0.72 0.21 116.57 119.40 2kay h LYS 57 Ca 0.11 0.00 -0.32 0.00 -2.81 0.00 0.00 60.65 57.63 2kay h LYS 57 Cb 0.49 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.72 2kay h LYS 57 CO -0.34 0.00 -1.56 0.77 -2.81 0.00 0.00 179.45 175.51 2kay h SER 58 N 0.00 0.51 -0.01 4.20 0.02 0.03 -3.29 113.55 115.01 2kay h SER 58 Ca 0.14 -0.68 -0.00 0.00 -0.84 0.00 0.00 61.79 60.41 2kay h SER 58 Cb 0.61 -0.17 -0.00 0.00 0.14 0.00 0.00 62.40 62.99 2kay h SER 58 CO -0.00 1.56 0.00 -0.07 -1.14 0.00 0.00 176.83 177.18 2kay h LEU 59 N 0.09 0.01 -5.53 5.07 4.07 -0.75 -3.37 115.31 114.90 2kay h LEU 59 Ca -0.26 -0.25 -0.72 0.00 0.08 0.00 0.00 57.88 56.72 2kay h LEU 59 Cb 2.06 -0.00 -0.11 0.00 1.08 0.00 0.00 40.66 43.68 2kay h LEU 59 CO 0.18 0.26 2.53 -0.67 -1.08 0.00 0.00 178.44 179.66 2kay n ASP 60 N -4.96 8.09 -0.59 -0.43 2.03 0.72 -4.84 116.55 116.57 2kay n ASP 60 Ca -0.08 -3.07 0.47 0.00 0.52 0.00 0.00 54.79 52.63 2kay n ASP 60 Cb 0.14 -1.38 0.76 0.00 -0.72 0.00 0.00 41.12 39.92 2kay n ASP 60 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 2kay h LYS 61 N 4.59 0.01 -0.01 -0.67 1.57 -1.74 0.75 116.57 121.08 2kay h LYS 61 Ca 0.72 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.50 2kay h LYS 61 Cb 0.32 -0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.62 2kay h LYS 61 CO 1.49 0.01 -0.62 0.27 -0.57 0.00 0.00 179.45 180.03 2kay n ASN 62 N -4.29 1.61 -2.61 0.86 6.94 -1.26 -5.01 115.26 111.49 2kay n ASN 62 Ca 0.42 -1.28 -0.20 0.00 -0.02 0.00 0.00 54.58 53.50 2kay n ASN 62 Cb 1.79 0.60 0.00 0.00 -2.36 0.00 0.00 39.78 39.81 2kay n ASN 62 CO 0.00 0.00 0.00 -0.24 -1.03 0.00 0.00 177.26 175.99 2kay n SER 63 N -0.55 -5.51 0.19 0.53 2.88 0.26 -4.88 113.62 106.54 2kay n SER 63 Ca 0.08 -0.06 0.14 0.00 -1.33 0.00 0.00 58.87 57.70 2kay n SER 63 Cb 0.42 -4.56 0.60 0.00 -0.75 0.00 0.00 64.21 59.92 2kay n SER 63 CO 0.00 0.00 0.00 -2.24 -1.23 0.00 0.00 175.04 171.57 2kay h ASP 64 N -0.39 0.00 -0.09 -3.46 3.04 -1.95 -3.46 116.42 110.10 2kay h ASP 64 Ca -0.47 0.00 -0.04 0.00 -3.24 0.00 0.00 57.03 53.28 2kay h ASP 64 Cb 1.34 0.00 -0.02 0.00 -1.04 0.00 0.00 39.33 39.61 2kay h ASP 64 CO 0.54 0.00 -0.04 1.67 -2.04 0.00 0.00 179.24 179.37 2kay n GLN 65 N -2.58 -0.29 -4.45 4.15 7.27 -1.26 -5.03 117.38 115.18 2kay n GLN 65 Ca 0.01 0.38 -0.22 0.00 0.07 0.00 0.00 57.00 57.24 2kay n GLN 65 Cb 0.24 -3.85 -0.16 0.00 2.41 0.00 0.00 30.24 28.89 2kay n GLN 65 CO 0.00 0.00 0.00 -1.21 0.07 0.00 0.00 177.06 175.92 2kay s GLU 66 N -1.40 1.17 -0.48 3.69 0.41 -1.26 -3.59 118.70 117.24 2kay s GLU 66 Ca 0.00 -0.33 -0.09 0.00 -0.41 0.00 0.00 54.97 54.14 2kay s GLU 66 Cb 0.00 -1.06 0.12 0.00 -1.78 0.00 0.00 34.13 31.42 2kay s GLU 66 CO 0.00 0.09 0.35 0.42 -0.49 0.00 0.00 175.26 175.62 2kay s ILE 67 N 0.36 4.15 0.73 -1.63 -1.09 -1.04 -4.92 121.20 117.76 2kay s ILE 67 Ca -0.07 -1.87 -0.13 0.00 -2.23 0.00 0.00 60.65 56.36 2kay s ILE 67 Cb -0.11 -3.74 0.04 0.00 -1.58 0.00 0.00 42.46 37.06 2kay s ILE 67 CO 0.01 -0.78 1.12 -0.62 -1.23 0.00 0.00 174.94 173.44 2kay s ASP 68 N 2.53 4.63 0.41 3.58 -1.08 -1.26 -2.44 116.67 123.04 2kay s ASP 68 Ca 0.07 1.99 0.16 0.00 -0.52 0.00 0.00 52.55 54.24 2kay s ASP 68 Cb -0.25 -2.55 1.04 0.00 -1.46 0.00 0.00 42.92 39.70 2kay s ASP 68 CO -0.01 -1.96 1.86 0.15 0.52 0.00 0.00 175.17 175.73 2kay h PHE 69 N -0.57 0.58 -0.02 -5.34 3.04 -1.99 0.23 116.94 112.87 2kay h PHE 69 Ca -0.45 0.02 -0.04 0.00 3.98 0.00 0.00 57.97 61.47 2kay h PHE 69 Cb 1.25 -0.18 -0.01 0.00 2.56 0.00 0.00 35.95 39.57 2kay h PHE 69 CO 0.55 0.17 -0.19 0.87 -2.02 0.00 0.00 178.31 177.69 2kay h LYS 70 N 0.45 0.02 0.09 1.11 6.56 -1.96 -1.84 116.57 120.99 2kay h LYS 70 Ca 0.46 -0.00 -0.19 0.00 -1.06 0.00 0.00 60.65 59.85 2kay h LYS 70 Cb 1.07 -0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.73 2kay h LYS 70 CO -0.18 0.21 -0.96 0.93 -2.06 0.00 0.00 179.45 177.39 2kay h GLU 71 N 0.02 0.19 -0.80 3.15 5.08 -0.99 -3.37 114.58 117.85 2kay h GLU 71 Ca 0.00 -0.32 0.17 0.00 -1.00 0.00 0.00 59.36 58.21 2kay h GLU 71 Cb 0.35 0.12 -0.11 0.00 0.50 0.00 0.00 28.75 29.61 2kay h GLU 71 CO 0.02 1.15 0.30 -0.92 -1.00 0.00 0.00 179.01 178.57 2kay h TYR 72 N -0.53 0.50 0.00 4.33 3.20 -0.83 0.10 116.97 123.74 2kay h TYR 72 Ca -0.21 0.04 -0.00 0.00 3.14 0.00 0.00 58.73 61.70 2kay h TYR 72 Cb 1.54 -0.10 -0.00 0.00 1.54 0.00 0.00 36.73 39.71 2kay h TYR 72 CO 0.17 -0.01 -0.01 1.03 -1.64 0.00 0.00 178.16 177.70 2kay h SER 73 N 0.39 0.00 0.19 -2.11 0.87 -1.50 -2.15 113.55 109.23 2kay h SER 73 Ca 0.46 0.00 -0.11 0.00 -1.23 0.00 0.00 61.79 60.91 2kay h SER 73 Cb 0.79 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.74 2kay h SER 73 CO -0.47 0.01 -0.40 0.58 -0.53 0.00 0.00 176.83 176.01 2kay h VAL 74 N 0.00 1.31 0.71 2.23 2.07 -0.96 -0.85 116.25 120.75 2kay h VAL 74 Ca -0.00 -1.51 -0.03 0.00 0.82 0.00 0.00 66.70 65.98 2kay h VAL 74 Cb 0.03 1.65 0.01 0.00 -1.52 0.00 0.00 31.29 31.46 2kay h VAL 74 CO 0.00 0.45 -0.34 0.15 0.02 0.00 0.00 177.57 177.85 2kay h PHE 75 N 0.24 -0.88 -0.77 1.57 3.57 -1.46 -1.72 116.94 117.49 2kay h PHE 75 Ca 0.02 -0.02 0.11 0.00 3.53 0.00 0.00 57.97 61.62 2kay h PHE 75 Cb 0.81 0.29 -0.08 0.00 2.79 0.00 0.00 35.95 39.77 2kay h PHE 75 CO 0.02 -0.54 0.38 -0.07 -2.23 0.00 0.00 178.31 175.87 2kay h LEU 76 N -0.98 0.48 -0.10 0.59 -0.00 -1.54 -1.51 115.31 112.24 2kay h LEU 76 Ca -0.10 0.07 0.04 0.00 -0.00 0.00 0.00 57.88 57.90 2kay h LEU 76 Cb 0.74 -0.00 -0.06 0.00 -0.00 0.00 0.00 40.66 41.34 2kay h LEU 76 CO 0.16 0.24 -0.31 0.74 -0.00 0.00 0.00 178.44 179.27 2kay h THR 77 N 0.61 0.30 -0.55 0.22 2.02 -1.06 -1.05 112.91 113.39 2kay h THR 77 Ca 0.39 0.00 -0.03 0.00 0.77 0.00 0.00 66.41 67.54 2kay h THR 77 Cb 0.48 0.30 -0.02 0.00 -1.74 0.00 0.00 68.15 67.17 2kay h THR 77 CO -0.31 0.00 0.21 0.24 0.37 0.00 0.00 175.52 176.03 2kay h MET 78 N -0.41 0.83 -0.76 6.66 2.86 -0.45 -1.33 114.93 122.34 2kay h MET 78 Ca 0.09 -0.16 -0.05 0.00 -2.06 0.00 0.00 59.70 57.52 2kay h MET 78 Cb 0.54 -0.13 -0.03 0.00 0.06 0.00 0.00 31.60 32.04 2kay h MET 78 CO -0.33 0.73 0.29 -0.07 1.06 0.00 0.00 176.91 178.60 2kay h LEU 79 N 0.76 1.04 -0.84 1.22 3.38 -1.19 -0.78 115.31 118.89 2kay h LEU 79 Ca 0.18 -0.16 -0.07 0.00 0.09 0.00 0.00 57.88 57.92 2kay h LEU 79 Cb 0.22 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.68 2kay h LEU 79 CO -0.01 0.93 0.05 0.00 0.09 0.00 0.00 178.44 179.50 2kay h MET 81 N 0.86 0.70 0.24 0.00 2.86 -0.78 -1.54 114.93 117.27 2kay h MET 81 Ca 0.17 -0.17 -0.01 0.00 -2.06 0.00 0.00 59.70 57.63 2kay h MET 81 Cb 0.43 -0.09 0.00 0.00 0.06 0.00 0.00 31.60 32.01 2kay h MET 81 CO 0.02 0.71 -0.12 0.00 1.06 0.00 0.00 176.91 178.58 2kay h ALA 82 N 1.35 -0.32 0.00 6.32 0.00 -0.80 -2.99 119.26 122.81 2kay h ALA 82 Ca 0.13 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 2kay h ALA 82 Cb 0.41 0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.32 2kay h ALA 82 CO 0.02 -0.57 -0.15 1.88 0.00 0.00 0.00 179.25 180.43 2kay h TYR 83 N -0.56 0.00 -0.69 0.00 0.05 -1.22 -1.24 116.97 113.31 2kay h TYR 83 Ca -0.03 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.75 2kay h TYR 83 Cb 0.41 0.00 -0.03 0.00 1.01 0.00 0.00 36.73 38.12 2kay h TYR 83 CO 0.00 0.15 0.44 -0.91 -1.05 0.00 0.00 178.16 176.79 2kay h ASN 84 N 0.00 0.80 -0.02 3.88 4.21 -1.24 -2.04 115.58 121.17 2kay h ASN 84 Ca -0.00 -0.04 -0.13 0.00 1.21 0.00 0.00 56.30 57.35 2kay h ASN 84 Cb 0.37 -0.20 0.01 0.00 -1.12 0.00 0.00 38.32 37.38 2kay h ASN 84 CO 0.02 0.60 -0.49 -0.78 -1.29 0.00 0.00 177.43 175.49 2kay h ASP 85 N 0.93 0.46 -0.58 5.81 3.58 -1.29 -3.32 116.42 122.02 2kay h ASP 85 Ca 0.25 -0.73 0.12 0.00 0.42 0.00 0.00 57.03 57.08 2kay h ASP 85 Cb -0.08 -0.14 -0.10 0.00 1.72 0.00 0.00 39.33 40.73 2kay h ASP 85 CO -0.05 1.13 -0.03 0.15 -2.88 0.00 0.00 179.24 177.56 2kay h PHE 86 N -0.16 -0.10 -0.28 0.28 3.04 -1.26 -0.80 116.94 117.66 2kay h PHE 86 Ca -0.05 0.04 0.08 0.00 3.98 0.00 0.00 57.97 62.02 2kay h PHE 86 Cb 1.19 0.13 -0.01 0.00 2.56 0.00 0.00 35.95 39.82 2kay h PHE 86 CO 0.15 -0.17 0.26 0.35 -2.02 0.00 0.00 178.31 176.87 2kay h PHE 87 N 0.09 0.00 0.00 0.41 3.04 -1.46 -1.04 116.94 117.98 2kay h PHE 87 Ca 0.29 0.00 -0.17 0.00 3.98 0.00 0.00 57.97 62.08 2kay h PHE 87 Cb 0.47 0.00 -0.02 0.00 2.56 0.00 0.00 35.95 38.95 2kay h PHE 87 CO -0.38 0.00 -0.80 -0.07 -2.02 0.00 0.00 178.31 175.05 2kay h LEU 88 N 0.00 0.00 0.00 0.59 3.38 -1.26 -3.10 115.31 114.92 2kay h LEU 88 Ca 0.13 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.10 2kay h LEU 88 Cb 0.64 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.39 2kay h LEU 88 CO -0.00 0.79 -0.74 -0.33 0.09 0.00 0.00 178.44 178.25 2kay h GLU 89 N 0.00 0.00 0.04 1.13 4.39 -1.18 -3.37 114.58 115.59 2kay h GLU 89 Ca -0.01 0.00 -0.25 0.00 0.34 0.00 0.00 59.36 59.44 2kay h GLU 89 Cb 1.61 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 30.23 2kay h GLU 89 CO 0.10 0.00 -1.24 0.22 -1.16 0.00 0.00 179.01 176.94 2kay h ASP 90 N 0.00 0.14 -0.41 1.42 3.58 -1.33 -3.34 116.42 116.48 2kay h ASP 90 Ca -0.00 -0.17 0.00 0.00 0.42 0.00 0.00 57.03 57.28 2kay h ASP 90 Cb 1.00 -0.04 0.00 0.00 1.72 0.00 0.00 39.33 42.01 2kay h ASP 90 CO 0.00 1.14 0.00 0.59 -2.88 0.00 0.00 179.24 178.09 2kay n ASN 91 N -3.35 3.52 -0.96 2.28 5.03 -1.17 -5.09 115.26 115.53 2kay n ASN 91 Ca -0.07 -2.38 0.12 0.00 0.87 0.00 0.00 54.58 53.12 2kay n ASN 91 Cb 0.99 -0.51 0.10 0.00 -1.02 0.00 0.00 39.78 39.34 2kay n ASN 91 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72