#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 0.34 0.98 0.03 8.01 -1.26 -5.16 118.70 121.64 2kay s GLU 2 Ca 0.00 -0.07 -0.11 0.00 0.01 0.00 0.00 54.97 54.80 2kay s GLU 2 Cb 0.00 0.15 0.18 0.00 -4.31 0.00 0.00 34.13 30.15 2kay s GLU 2 CO 0.00 -0.07 1.10 0.95 0.01 0.00 0.00 175.26 177.25 2kay s THR 3 N -0.63 2.23 -0.66 3.63 -4.23 -1.26 -4.85 115.64 109.87 2kay s THR 3 Ca -0.07 0.07 0.18 0.00 -1.18 0.00 0.00 61.69 60.70 2kay s THR 3 Cb -0.04 -2.21 0.18 0.00 1.34 0.00 0.00 72.50 71.77 2kay s THR 3 CO 0.01 -0.10 1.56 -0.81 -0.54 0.00 0.00 174.62 174.74 2kay n PRO 4 N -4.35 0.11 0.13 3.99 -0.04 -1.26 -2.40 135.00 131.18 2kay n PRO 4 Ca 0.08 0.40 -0.22 0.00 -0.04 0.00 0.00 63.50 63.73 2kay n PRO 4 Cb 0.53 -1.73 -0.15 0.00 -0.04 0.00 0.00 33.50 32.11 2kay n PRO 4 CO 0.00 0.00 0.00 1.25 -0.04 0.00 0.00 175.50 176.71 2kay h LEU 5 N 0.00 0.69 0.10 1.53 7.12 -1.98 -0.88 115.31 121.90 2kay h LEU 5 Ca 0.00 -0.74 0.02 0.00 0.13 0.00 0.00 57.88 57.28 2kay h LEU 5 Cb 0.25 -0.23 -0.03 0.00 -0.53 0.00 0.00 40.66 40.12 2kay h LEU 5 CO 0.00 1.58 -0.24 -0.08 -0.13 0.00 0.00 178.44 179.58 2kay h GLU 6 N 0.12 -0.41 0.00 1.25 4.22 -1.87 -1.72 114.58 116.17 2kay h GLU 6 Ca -0.21 0.03 -0.02 0.00 0.08 0.00 0.00 59.36 59.23 2kay h GLU 6 Cb 2.10 0.09 -0.00 0.00 0.50 0.00 0.00 28.75 31.44 2kay h GLU 6 CO 0.25 -0.27 -0.11 0.87 -2.18 0.00 0.00 179.01 177.56 2kay h LYS 7 N -0.43 0.00 -0.09 1.92 1.57 -1.50 0.52 116.57 118.57 2kay h LYS 7 Ca 0.03 0.00 -0.06 0.00 -1.87 0.00 0.00 60.65 58.76 2kay h LYS 7 Cb 0.46 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.77 2kay h LYS 7 CO -0.14 0.11 -0.17 0.00 -0.57 0.00 0.00 179.45 178.68 2kay h ALA 8 N 1.89 0.13 -0.45 3.86 0.00 -0.85 -0.13 119.26 123.71 2kay h ALA 8 Ca -0.00 -0.36 -0.02 0.00 0.00 0.00 0.00 54.91 54.53 2kay h ALA 8 Cb 0.30 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 2kay h ALA 8 CO 0.01 0.05 0.20 -0.07 0.00 0.00 0.00 179.25 179.45 2kay h LEU 9 N -0.20 0.61 -0.33 0.00 3.38 -0.35 -1.03 115.31 117.40 2kay h LEU 9 Ca 0.00 -0.15 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 2kay h LEU 9 Cb 0.75 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.33 2kay h LEU 9 CO 0.04 0.59 0.18 0.74 0.09 0.00 0.00 178.44 180.08 2kay h THR 10 N 0.59 1.13 -0.41 0.22 2.02 -1.03 -2.33 112.91 113.11 2kay h THR 10 Ca 0.15 -0.34 -0.01 0.00 0.77 0.00 0.00 66.41 66.98 2kay h THR 10 Cb 0.16 0.76 -0.02 0.00 -1.74 0.00 0.00 68.15 67.31 2kay h THR 10 CO -0.02 0.13 0.22 0.74 0.37 0.00 0.00 175.52 176.97 2kay h THR 11 N 0.41 1.15 0.26 3.16 2.02 -0.84 -1.57 112.91 117.50 2kay h THR 11 Ca 0.12 -0.40 -0.01 0.00 0.77 0.00 0.00 66.41 66.88 2kay h THR 11 Cb 0.05 0.68 0.00 0.00 -1.74 0.00 0.00 68.15 67.14 2kay h THR 11 CO -0.02 0.16 -0.12 -0.03 0.37 0.00 0.00 175.52 175.88 2kay h MET 12 N 0.53 -0.34 0.00 6.66 -1.53 -1.07 -1.53 114.93 117.65 2kay h MET 12 Ca 0.14 0.02 -0.02 0.00 -3.44 0.00 0.00 59.70 56.41 2kay h MET 12 Cb 0.06 0.08 -0.00 0.00 -0.55 0.00 0.00 31.60 31.19 2kay h MET 12 CO -0.02 -0.21 -0.07 -0.24 0.14 0.00 0.00 176.91 176.51 2kay h VAL 13 N -0.37 0.42 0.60 -5.77 3.04 -1.39 -0.41 116.25 112.36 2kay h VAL 13 Ca -0.04 -0.37 -0.03 0.00 -1.01 0.00 0.00 66.70 65.25 2kay h VAL 13 Cb 0.29 1.26 0.01 0.00 -2.01 0.00 0.00 31.29 30.83 2kay h VAL 13 CO 0.06 0.07 -0.29 0.74 -1.01 0.00 0.00 177.57 177.14 2kay h THR 14 N 0.00 0.21 -0.99 3.17 2.02 -0.65 -2.78 112.91 113.89 2kay h THR 14 Ca -0.00 -0.36 0.13 0.00 0.77 0.00 0.00 66.41 66.95 2kay h THR 14 Cb 0.25 0.29 -0.09 0.00 -1.74 0.00 0.00 68.15 66.86 2kay h THR 14 CO 0.01 0.03 0.61 0.71 0.37 0.00 0.00 175.52 177.25 2kay h THR 15 N -1.10 0.87 -0.17 3.16 1.35 -0.91 -2.78 112.91 113.34 2kay h THR 15 Ca -0.08 -0.32 0.03 0.00 -0.55 0.00 0.00 66.41 65.49 2kay h THR 15 Cb 0.67 -0.13 -0.03 0.00 -1.73 0.00 0.00 68.15 66.92 2kay h THR 15 CO 0.13 0.17 -0.01 0.15 -0.25 0.00 0.00 175.52 175.72 2kay h PHE 16 N 0.92 -0.02 -0.69 4.73 3.04 -1.05 -0.34 116.94 123.54 2kay h PHE 16 Ca 0.50 0.01 -0.02 0.00 3.98 0.00 0.00 57.97 62.45 2kay h PHE 16 Cb 0.56 0.03 -0.03 0.00 2.56 0.00 0.00 35.95 39.08 2kay h PHE 16 CO -0.01 -0.03 0.36 0.45 -2.02 0.00 0.00 178.31 177.05 2kay h HIS 17 N 0.05 0.97 -0.26 0.41 3.86 -1.23 0.11 115.15 119.05 2kay h HIS 17 Ca 0.08 -0.03 -0.14 0.00 -1.16 0.00 0.00 60.37 59.12 2kay h HIS 17 Cb 0.10 -0.30 -0.01 0.00 1.06 0.00 0.00 27.41 28.26 2kay h HIS 17 CO -0.17 0.70 -0.40 0.87 0.86 0.00 0.00 177.93 179.80 2kay h LYS 18 N 0.95 0.61 0.00 2.45 6.56 -1.08 -3.06 116.57 123.01 2kay h LYS 18 Ca 0.24 -0.31 -0.00 0.00 -1.06 0.00 0.00 60.65 59.51 2kay h LYS 18 Cb 0.08 0.01 -0.00 0.00 -0.57 0.00 0.00 32.23 31.74 2kay h LYS 18 CO -0.03 0.91 -0.52 1.88 -2.06 0.00 0.00 179.45 179.62 2kay h TYR 19 N 0.51 0.00 -0.55 -1.35 0.05 -1.07 -3.33 116.97 111.23 2kay h TYR 19 Ca 0.04 0.00 0.11 0.00 0.05 0.00 0.00 58.73 58.94 2kay h TYR 19 Cb 0.91 0.00 -0.03 0.00 1.01 0.00 0.00 36.73 38.62 2kay h TYR 19 CO 0.04 0.01 0.38 0.66 -1.05 0.00 0.00 178.16 178.19 2kay h SER 20 N 0.00 0.22 0.00 3.88 4.64 -0.67 -3.44 113.55 118.18 2kay h SER 20 Ca -0.00 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.33 2kay h SER 20 Cb 1.01 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 63.06 2kay h SER 20 CO 0.00 0.13 0.00 0.61 -0.87 0.00 0.00 176.83 176.70 2kay n GLY 21 N -1.56 0.55 0.00 -0.77 0.00 -1.24 -4.20 105.19 97.98 2kay n GLY 21 Ca 0.09 -1.50 0.00 0.00 0.00 0.00 0.00 46.02 44.61 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 0.00 3.59 -4.18 1.61 5.12 -1.26 -4.88 116.66 116.65 2kay n ARG 22 Ca 0.00 0.00 -0.16 0.00 -1.93 0.00 0.00 57.85 55.76 2kay n ARG 22 Cb 0.00 -0.65 -0.11 0.00 -1.16 0.00 0.00 32.46 30.54 2kay n ARG 22 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 2kay s GLU 23 N -1.22 0.86 7.93 5.56 2.02 -1.26 -5.03 118.70 127.56 2kay s GLU 23 Ca 0.00 -1.10 0.00 0.00 0.02 0.00 0.00 54.97 53.89 2kay s GLU 23 Cb 0.00 -0.70 0.00 0.00 0.10 0.00 0.00 34.13 33.53 2kay s GLU 23 CO 0.00 0.13 0.00 0.41 0.02 0.00 0.00 175.26 175.82 2kay n GLY 24 N 0.81 3.85 4.00 -1.39 0.00 -1.26 -4.55 105.19 106.66 2kay n GLY 24 Ca -0.18 -0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.65 2kay n GLY 24 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2kay s SER 25 N -4.00 5.63 -0.23 1.61 0.15 -1.26 -5.04 113.70 110.55 2kay s SER 25 Ca 0.00 -0.25 0.14 0.00 0.70 0.00 0.00 55.95 56.53 2kay s SER 25 Cb 0.00 -0.84 0.60 0.00 -1.71 0.00 0.00 66.02 64.07 2kay s SER 25 CO 0.00 -0.80 1.55 0.29 1.20 0.00 0.00 173.24 175.48 2kay n LYS 26 N -1.95 3.14 0.00 5.44 5.02 -1.26 -3.70 118.16 124.85 2kay n LYS 26 Ca 0.06 -2.99 0.12 0.00 -2.02 0.00 0.00 58.31 53.49 2kay n LYS 26 Cb 0.59 -1.97 0.15 0.00 -0.02 0.00 0.00 35.03 33.78 2kay n LYS 26 CO 0.00 0.00 0.00 -0.11 -0.52 0.00 0.00 177.40 176.77 2kay n LEU 27 N -0.42 1.60 -3.72 -0.35 7.94 -1.26 -4.74 117.00 116.04 2kay n LEU 27 Ca 0.28 -0.55 -0.12 0.00 -1.11 0.00 0.00 56.01 54.51 2kay n LEU 27 Cb 1.06 -0.05 -0.11 0.00 0.53 0.00 0.00 43.42 44.85 2kay n LEU 27 CO 0.24 0.30 0.04 0.42 -1.11 0.00 0.00 177.39 177.28 2kay s THR 28 N -2.50 -0.01 -0.43 1.96 -4.23 -1.24 -3.87 115.64 105.31 2kay s THR 28 Ca 0.21 0.04 -0.16 0.00 -1.18 0.00 0.00 61.69 60.60 2kay s THR 28 Cb 0.18 -0.55 0.03 0.00 1.34 0.00 0.00 72.50 73.51 2kay s THR 28 CO 0.56 0.02 0.38 -0.76 -0.54 0.00 0.00 174.62 174.28 2kay s LEU 29 N 0.71 5.11 0.81 4.79 1.02 0.12 -4.55 118.68 126.68 2kay s LEU 29 Ca -0.04 -0.90 -0.12 0.00 0.02 0.00 0.00 54.13 53.09 2kay s LEU 29 Cb -0.05 -2.26 0.08 0.00 0.02 0.00 0.00 46.19 43.98 2kay s LEU 29 CO -0.05 -0.56 1.14 -0.94 0.02 0.00 0.00 176.35 175.97 2kay s SER 30 N 1.94 3.84 0.31 2.29 1.04 -1.26 -0.29 113.70 121.57 2kay s SER 30 Ca 0.08 2.11 0.06 0.00 0.48 0.00 0.00 55.95 58.68 2kay s SER 30 Cb -0.19 -2.56 0.83 0.00 0.10 0.00 0.00 66.02 64.20 2kay s SER 30 CO 0.11 -2.49 1.64 -0.09 0.98 0.00 0.00 173.24 173.39 2kay h ARG 31 N -1.13 0.19 -0.07 4.02 9.65 -1.94 0.92 114.38 126.02 2kay h ARG 31 Ca -0.45 -0.01 -0.16 0.00 -1.10 0.00 0.00 59.98 58.26 2kay h ARG 31 Cb 1.26 -0.04 -0.01 0.00 -1.39 0.00 0.00 29.97 29.79 2kay h ARG 31 CO 0.47 0.13 -0.66 1.57 2.80 0.00 0.00 179.97 184.27 2kay h LYS 32 N 0.20 0.29 0.11 0.20 -0.00 -1.91 -0.39 116.57 115.07 2kay h LYS 32 Ca 0.61 -0.22 -0.01 0.00 -0.00 0.00 0.00 60.65 61.04 2kay h LYS 32 Cb 1.32 0.04 0.00 0.00 -0.00 0.00 0.00 32.23 33.59 2kay h LYS 32 CO -0.68 0.85 -0.05 0.93 -0.00 0.00 0.00 179.45 180.49 2kay h GLU 33 N 0.21 -0.15 -0.86 0.07 5.08 -1.28 -3.14 114.58 114.52 2kay h GLU 33 Ca -0.02 0.01 0.04 0.00 -1.00 0.00 0.00 59.36 58.39 2kay h GLU 33 Cb 1.20 0.03 -0.05 0.00 0.50 0.00 0.00 28.75 30.43 2kay h GLU 33 CO 0.11 0.11 0.55 1.25 -1.00 0.00 0.00 179.01 180.02 2kay h LEU 34 N -0.39 0.90 -1.63 1.33 5.85 -0.92 -2.11 115.31 118.34 2kay h LEU 34 Ca -0.02 -0.00 0.16 0.00 0.84 0.00 0.00 57.88 58.87 2kay h LEU 34 Cb 0.32 -0.20 -0.05 0.00 0.37 0.00 0.00 40.66 41.11 2kay h LEU 34 CO 0.03 0.61 0.51 0.50 -0.34 0.00 0.00 178.44 179.75 2kay h LYS 35 N 1.05 0.34 0.03 1.25 3.11 -1.03 -2.10 116.57 119.21 2kay h LYS 35 Ca 0.35 -0.02 -0.04 0.00 -2.81 0.00 0.00 60.65 58.13 2kay h LYS 35 Cb 0.04 -0.08 0.00 0.00 -1.00 0.00 0.00 32.23 31.20 2kay h LYS 35 CO -0.13 0.22 -0.18 1.49 -2.81 0.00 0.00 179.45 178.05 2kay h GLU 36 N 0.35 0.07 -0.08 1.90 4.57 -1.35 -3.24 114.58 116.80 2kay h GLU 36 Ca 0.38 -0.11 0.03 0.00 -1.18 0.00 0.00 59.36 58.47 2kay h GLU 36 Cb 0.97 0.04 -0.06 0.00 -0.16 0.00 0.00 28.75 29.54 2kay h GLU 36 CO -0.11 1.03 -0.54 1.25 -1.18 0.00 0.00 179.01 179.46 2kay h LEU 37 N -0.83 -1.69 -1.50 1.64 5.85 -1.08 -2.12 115.31 115.58 2kay h LEU 37 Ca -0.03 0.20 0.05 0.00 0.84 0.00 0.00 57.88 58.94 2kay h LEU 37 Cb 1.12 0.65 -0.04 0.00 0.37 0.00 0.00 40.66 42.76 2kay h LEU 37 CO 0.03 -0.50 0.40 0.40 -0.34 0.00 0.00 178.44 178.43 2kay h ILE 38 N -0.62 1.02 0.00 4.05 2.04 -1.57 0.23 117.51 122.66 2kay h ILE 38 Ca 0.03 -0.21 0.00 0.00 1.00 0.00 0.00 64.86 65.68 2kay h ILE 38 Cb 0.70 0.35 0.00 0.00 -0.74 0.00 0.00 36.82 37.12 2kay h ILE 38 CO -0.41 0.11 0.00 0.29 0.00 0.00 0.00 178.15 178.15 2kay n LYS 39 N -4.47 0.45 0.00 2.37 4.76 -0.82 -0.74 118.16 119.71 2kay n LYS 39 Ca 0.08 0.05 0.00 0.00 -2.87 0.00 0.00 58.31 55.57 2kay n LYS 39 Cb 0.21 -1.50 0.00 0.00 -1.84 0.00 0.00 35.03 31.90 2kay n LYS 39 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 2kay n LYS 40 N -1.14 1.80 0.00 1.97 5.02 -0.32 -4.64 118.16 120.85 2kay n LYS 40 Ca 0.12 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.41 2kay n LYS 40 Cb 0.11 -0.67 0.00 0.00 -0.02 0.00 0.00 35.03 34.45 2kay n LYS 40 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 2kay n GLU 41 N -0.93 0.00 0.11 1.97 1.02 0.67 -4.93 120.64 118.54 2kay n GLU 41 Ca 0.00 0.00 -0.12 0.00 -0.02 0.00 0.00 57.16 57.02 2kay n GLU 41 Cb 0.14 0.00 -0.06 0.00 -0.02 0.00 0.00 31.44 31.51 2kay n GLU 41 CO 0.00 0.00 0.00 -0.07 1.18 0.00 0.00 177.13 178.24 2kay h LEU 42 N 0.00 -0.51 0.00 -4.62 -0.00 -1.68 -3.46 115.31 105.04 2kay h LEU 42 Ca 0.00 0.06 0.00 0.00 -0.00 0.00 0.00 57.88 57.94 2kay h LEU 42 Cb 0.00 0.19 0.00 0.00 -0.00 0.00 0.00 40.66 40.85 2kay h LEU 42 CO 0.00 -0.26 0.00 0.00 -0.00 0.00 0.00 178.44 178.18 2kay h LEU 44 N 0.00 -0.74 0.00 0.00 4.07 -1.89 -3.45 115.31 113.30 2kay h LEU 44 Ca 0.00 0.26 0.00 0.00 0.08 0.00 0.00 57.88 58.22 2kay h LEU 44 Cb 0.00 0.52 0.00 0.00 1.08 0.00 0.00 40.66 42.26 2kay h LEU 44 CO 0.00 -0.28 0.00 0.61 -1.08 0.00 0.00 178.44 177.69 2kay n GLY 45 N -1.54 1.57 0.30 0.83 0.00 -1.26 -4.97 105.19 100.12 2kay n GLY 45 Ca 0.14 -0.12 0.01 0.00 0.00 0.00 0.00 46.02 46.05 2kay n GLY 45 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 2kay h GLU 46 N 0.00 0.67 -3.78 1.61 5.08 -2.01 -3.36 114.58 112.79 2kay h GLU 46 Ca 0.00 -0.09 -0.48 0.00 -1.00 0.00 0.00 59.36 57.80 2kay h GLU 46 Cb 0.00 -0.13 0.03 0.00 0.50 0.00 0.00 28.75 29.15 2kay h GLU 46 CO 0.00 0.54 2.54 -1.33 -1.00 0.00 0.00 179.01 179.77 2kay n MET 47 N -4.37 1.94 -2.86 2.33 2.81 -1.26 -4.52 117.12 111.19 2kay n MET 47 Ca 0.04 -1.62 -0.23 0.00 -1.81 0.00 0.00 57.70 54.07 2kay n MET 47 Cb 0.14 -2.63 0.02 0.00 -0.71 0.00 0.00 33.22 30.04 2kay n MET 47 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 2kay s LYS 48 N 3.90 2.97 0.24 0.03 -0.14 -1.26 -4.82 119.74 120.66 2kay s LYS 48 Ca 0.46 -0.46 -0.13 0.00 -1.36 0.00 0.00 55.97 54.48 2kay s LYS 48 Cb 0.12 -2.51 0.32 0.00 -1.68 0.00 0.00 37.83 34.08 2kay s LYS 48 CO 0.01 -0.39 1.58 0.93 -0.76 0.00 0.00 175.35 176.72 2kay h GLU 49 N 0.27 -0.02 0.00 1.68 3.07 -1.98 0.11 114.58 117.71 2kay h GLU 49 Ca -0.45 0.00 -0.10 0.00 -0.50 0.00 0.00 59.36 58.30 2kay h GLU 49 Cb 1.26 0.01 -0.01 0.00 -0.84 0.00 0.00 28.75 29.16 2kay h GLU 49 CO 0.57 -0.01 -0.49 0.77 -1.40 0.00 0.00 179.01 178.44 2kay h SER 50 N -0.02 0.00 1.01 1.42 0.02 -1.96 -1.11 113.55 112.91 2kay h SER 50 Ca 0.38 0.00 -0.13 0.00 -0.84 0.00 0.00 61.79 61.20 2kay h SER 50 Cb 0.62 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.14 2kay h SER 50 CO -0.89 0.49 -0.61 -1.28 -1.14 0.00 0.00 176.83 173.40 2kay h SER 51 N 0.00 0.00 1.20 3.07 0.87 -1.11 -2.20 113.55 115.38 2kay h SER 51 Ca -0.00 0.00 -0.04 0.00 -1.23 0.00 0.00 61.79 60.51 2kay h SER 51 Cb 0.98 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.93 2kay h SER 51 CO 0.06 0.61 -0.21 0.40 -0.53 0.00 0.00 176.83 177.17 2kay h ILE 52 N 0.00 0.44 0.08 2.23 2.04 -0.77 0.12 117.51 121.66 2kay h ILE 52 Ca -0.01 -1.21 -0.00 0.00 1.00 0.00 0.00 64.86 64.64 2kay h ILE 52 Cb 1.28 1.88 0.00 0.00 -0.74 0.00 0.00 36.82 39.24 2kay h ILE 52 CO 0.08 0.20 -0.04 -0.78 0.00 0.00 0.00 178.15 177.61 2kay h ASP 53 N 0.00 -0.09 -0.41 1.72 1.82 -0.99 -0.10 116.42 118.37 2kay h ASP 53 Ca -0.00 -0.31 -0.15 0.00 -0.39 0.00 0.00 57.03 56.18 2kay h ASP 53 Cb 0.87 0.02 -0.01 0.00 0.68 0.00 0.00 39.33 40.89 2kay h ASP 53 CO 0.03 0.27 -0.32 -0.78 -1.61 0.00 0.00 179.24 176.83 2kay h ASP 54 N -0.47 1.00 0.07 2.28 1.82 -1.36 -1.04 116.42 118.72 2kay h ASP 54 Ca -0.01 -0.43 -0.00 0.00 -0.39 0.00 0.00 57.03 56.20 2kay h ASP 54 Cb 0.40 -0.28 0.00 0.00 0.68 0.00 0.00 39.33 40.14 2kay h ASP 54 CO 0.02 1.22 -0.04 0.25 -1.61 0.00 0.00 179.24 179.09 2kay h LEU 55 N 0.79 -0.08 -0.41 2.28 5.85 -0.84 0.55 115.31 123.44 2kay h LEU 55 Ca 0.08 -0.17 0.07 0.00 0.84 0.00 0.00 57.88 58.70 2kay h LEU 55 Cb 0.91 0.02 -0.06 0.00 0.37 0.00 0.00 40.66 41.90 2kay h LEU 55 CO 0.08 0.12 0.03 -0.03 -0.34 0.00 0.00 178.44 178.30 2kay h MET 56 N -0.29 0.14 -0.34 1.25 4.05 -0.97 0.21 114.93 118.98 2kay h MET 56 Ca -0.01 -0.01 0.10 0.00 -0.28 0.00 0.00 59.70 59.50 2kay h MET 56 Cb 0.25 -0.03 -0.01 0.00 -0.80 0.00 0.00 31.60 31.00 2kay h MET 56 CO 0.02 0.09 0.26 -0.22 0.23 0.00 0.00 176.91 177.28 2kay h LYS 57 N 0.14 0.00 0.03 0.39 3.11 -0.99 0.10 116.57 119.35 2kay h LYS 57 Ca 0.20 0.00 -0.22 0.00 -2.81 0.00 0.00 60.65 57.83 2kay h LYS 57 Cb 0.28 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 31.50 2kay h LYS 57 CO -0.32 0.00 -0.97 1.03 -2.81 0.00 0.00 179.45 176.39 2kay h SER 58 N 0.00 0.29 0.06 4.20 0.87 0.10 -3.36 113.55 115.71 2kay h SER 58 Ca 0.16 -0.25 -0.09 0.00 -1.23 0.00 0.00 61.79 60.38 2kay h SER 58 Cb 0.68 -0.09 0.01 0.00 -0.44 0.00 0.00 62.40 62.55 2kay h SER 58 CO -0.00 1.10 -0.42 -0.07 -0.53 0.00 0.00 176.83 176.90 2kay h LEU 59 N 0.10 0.20 -7.70 2.23 3.38 -0.04 -3.44 115.31 110.05 2kay h LEU 59 Ca -0.06 -0.96 -0.66 0.00 0.09 0.00 0.00 57.88 56.29 2kay h LEU 59 Cb 1.63 -0.07 -0.07 0.00 0.09 0.00 0.00 40.66 42.24 2kay h LEU 59 CO 0.15 1.20 2.20 -0.67 0.09 0.00 0.00 178.44 181.41 2kay n ASP 60 N -4.38 4.69 0.24 -0.43 2.03 0.26 -4.57 116.55 114.39 2kay n ASP 60 Ca -0.13 -2.89 0.16 0.00 0.52 0.00 0.00 54.79 52.45 2kay n ASP 60 Cb 0.64 -1.74 0.70 0.00 -0.72 0.00 0.00 41.12 40.01 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 7.60 0.00 0.00 -0.67 6.56 -1.86 -0.16 116.57 128.04 2kay h LYS 61 Ca 0.44 0.00 -0.13 0.00 -1.06 0.00 0.00 60.65 59.90 2kay h LYS 61 Cb 0.85 0.00 -0.02 0.00 -0.57 0.00 0.00 32.23 32.50 2kay h LYS 61 CO 1.48 0.00 -0.62 -2.95 -2.06 0.00 0.00 179.45 175.30 2kay h ASN 62 N 0.00 0.00 -5.40 0.86 7.08 -1.92 -3.50 115.58 112.71 2kay h ASN 62 Ca 0.00 0.00 -0.03 0.00 -3.08 0.00 0.00 56.30 53.19 2kay h ASN 62 Cb 0.38 0.00 0.00 0.00 -2.08 0.00 0.00 38.32 36.62 2kay h ASN 62 CO 0.00 0.62 -0.36 -1.20 -2.08 0.00 0.00 177.43 174.41 2kay n SER 63 N -3.36 -7.74 0.00 6.14 7.64 -0.07 -5.02 113.62 111.20 2kay n SER 63 Ca 0.01 0.26 0.00 0.00 1.01 0.00 0.00 58.87 60.15 2kay n SER 63 Cb 0.74 -5.14 0.00 0.00 -1.01 0.00 0.00 64.21 58.79 2kay n SER 63 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 2kay n ASP 64 N -0.87 0.00 0.00 6.43 5.75 -1.26 -5.10 116.55 121.50 2kay n ASP 64 Ca 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.84 2kay n ASP 64 Cb 0.49 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.58 2kay n ASP 64 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2kay n GLN 65 N 0.00 5.44 -4.20 0.11 10.64 -1.26 -5.09 117.38 123.02 2kay n GLN 65 Ca 0.00 0.00 -0.17 0.00 -1.83 0.00 0.00 57.00 55.00 2kay n GLN 65 Cb 0.00 -0.51 -0.11 0.00 -0.86 0.00 0.00 30.24 28.75 2kay n GLN 65 CO 0.00 0.00 0.00 -1.21 -1.83 0.00 0.00 177.06 174.02 2kay s GLU 66 N -0.12 0.90 -0.37 2.61 2.02 -1.26 -2.87 118.70 119.61 2kay s GLU 66 Ca 0.00 -1.11 -0.21 0.00 0.02 0.00 0.00 54.97 53.67 2kay s GLU 66 Cb 0.00 -0.78 0.01 0.00 0.10 0.00 0.00 34.13 33.46 2kay s GLU 66 CO 0.00 0.15 0.67 0.42 0.02 0.00 0.00 175.26 176.52 2kay s ILE 67 N -1.89 4.84 0.77 -1.63 1.01 0.61 -4.83 121.20 120.08 2kay s ILE 67 Ca 0.04 0.58 -0.13 0.00 0.00 0.00 0.00 60.65 61.14 2kay s ILE 67 Cb -0.06 -4.13 0.06 0.00 0.01 0.00 0.00 42.46 38.34 2kay s ILE 67 CO 0.02 -0.39 1.15 -1.81 0.00 0.00 0.00 174.94 173.91 2kay s ASP 68 N 1.84 4.10 0.54 3.58 1.01 -1.26 -0.71 116.67 125.77 2kay s ASP 68 Ca 0.26 2.14 0.23 0.00 0.71 0.00 0.00 52.55 55.88 2kay s ASP 68 Cb -0.14 -2.56 1.42 0.00 1.01 0.00 0.00 42.92 42.64 2kay s ASP 68 CO 0.16 -2.32 2.08 0.15 0.21 0.00 0.00 175.17 175.45 2kay h PHE 69 N -0.81 0.00 0.00 4.23 3.04 -1.99 0.51 116.94 121.92 2kay h PHE 69 Ca -0.45 0.00 -0.06 0.00 3.98 0.00 0.00 57.97 61.44 2kay h PHE 69 Cb 1.27 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 39.77 2kay h PHE 69 CO 0.51 0.00 -0.29 -0.22 -2.02 0.00 0.00 178.31 176.30 2kay h LYS 70 N 0.00 0.00 0.00 1.11 1.63 -1.93 -2.12 116.57 115.26 2kay h LYS 70 Ca 0.12 0.00 -0.02 0.00 -0.85 0.00 0.00 60.65 59.91 2kay h LYS 70 Cb 0.52 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.15 2kay h LYS 70 CO -0.00 0.29 -0.10 0.93 -3.45 0.00 0.00 179.45 177.12 2kay h GLU 71 N 0.00 0.00 -0.45 1.90 5.08 -1.35 -3.36 114.58 116.41 2kay h GLU 71 Ca -0.00 0.00 0.13 0.00 -1.00 0.00 0.00 59.36 58.49 2kay h GLU 71 Cb 0.71 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.94 2kay h GLU 71 CO 0.04 0.68 0.66 -0.92 -1.00 0.00 0.00 179.01 178.47 2kay h TYR 72 N -1.00 0.00 -0.89 4.33 5.03 -0.94 0.77 116.97 124.26 2kay h TYR 72 Ca -0.02 0.00 0.17 0.00 2.58 0.00 0.00 58.73 61.46 2kay h TYR 72 Cb 0.72 0.00 -0.07 0.00 1.55 0.00 0.00 36.73 38.92 2kay h TYR 72 CO 0.17 0.00 0.58 0.77 -1.32 0.00 0.00 178.16 178.36 2kay h SER 73 N 0.00 0.54 0.96 -2.11 0.02 -1.53 -2.13 113.55 109.30 2kay h SER 73 Ca 0.21 0.05 -0.21 0.00 -0.84 0.00 0.00 61.79 61.00 2kay h SER 73 Cb 1.54 -0.06 -0.03 0.00 0.14 0.00 0.00 62.40 63.99 2kay h SER 73 CO -0.00 0.24 -0.99 1.62 -1.14 0.00 0.00 176.83 176.55 2kay h VAL 74 N 0.55 1.70 0.70 2.27 3.04 -1.08 -2.69 116.25 120.73 2kay h VAL 74 Ca 0.46 -3.35 -0.03 0.00 -1.01 0.00 0.00 66.70 62.77 2kay h VAL 74 Cb 0.95 2.82 0.01 0.00 -2.01 0.00 0.00 31.29 33.05 2kay h VAL 74 CO -0.20 0.96 -0.33 0.15 -1.01 0.00 0.00 177.57 177.13 2kay h PHE 75 N 0.00 -0.87 -0.53 3.17 3.57 -1.53 -0.48 116.94 120.28 2kay h PHE 75 Ca -0.02 -0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.50 2kay h PHE 75 Cb 1.75 0.29 -0.03 0.00 2.79 0.00 0.00 35.95 40.75 2kay h PHE 75 CO 0.00 -0.54 0.35 -0.07 -2.23 0.00 0.00 178.31 175.83 2kay h LEU 76 N -0.95 0.51 0.38 0.59 3.38 -1.56 -1.38 115.31 116.28 2kay h LEU 76 Ca -0.10 -0.01 -0.02 0.00 0.09 0.00 0.00 57.88 57.85 2kay h LEU 76 Cb 0.72 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 41.36 2kay h LEU 76 CO 0.16 0.35 -0.18 0.74 0.09 0.00 0.00 178.44 179.60 2kay h THR 77 N 0.60 0.64 -0.49 0.22 2.02 -1.31 -0.21 112.91 114.37 2kay h THR 77 Ca 0.21 -0.24 0.07 0.00 0.77 0.00 0.00 66.41 67.23 2kay h THR 77 Cb 0.11 0.76 -0.06 0.00 -1.74 0.00 0.00 68.15 67.22 2kay h THR 77 CO -0.06 0.05 0.14 0.24 0.37 0.00 0.00 175.52 176.26 2kay h MET 78 N -0.64 0.29 0.02 6.66 2.86 -0.52 -0.93 114.93 122.67 2kay h MET 78 Ca -0.05 -0.02 -0.00 0.00 -2.06 0.00 0.00 59.70 57.57 2kay h MET 78 Cb 0.47 -0.07 0.00 0.00 0.06 0.00 0.00 31.60 32.06 2kay h MET 78 CO 0.08 0.19 -0.01 -0.07 1.06 0.00 0.00 176.91 178.17 2kay h LEU 79 N 0.30 -0.02 -1.28 1.22 3.38 -1.27 -2.35 115.31 115.29 2kay h LEU 79 Ca 0.24 -0.13 -0.05 0.00 0.09 0.00 0.00 57.88 58.03 2kay h LEU 79 Cb 0.29 0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.02 2kay h LEU 79 CO -0.28 0.12 -0.01 0.00 0.09 0.00 0.00 178.44 178.36 2kay h MET 81 N 0.45 0.71 -0.64 0.00 2.86 -1.06 -2.58 114.93 114.68 2kay h MET 81 Ca 0.10 -0.16 -0.09 0.00 -2.06 0.00 0.00 59.70 57.49 2kay h MET 81 Cb 0.32 -0.10 -0.02 0.00 0.06 0.00 0.00 31.60 31.85 2kay h MET 81 CO 0.01 0.69 0.06 0.00 1.06 0.00 0.00 176.91 178.74 2kay h ALA 82 N 0.99 0.90 -0.14 6.32 0.00 -1.12 -2.55 119.26 123.66 2kay h ALA 82 Ca 0.15 -0.29 -0.03 0.00 0.00 0.00 0.00 54.91 54.74 2kay h ALA 82 Cb 0.28 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 2kay h ALA 82 CO -0.00 0.67 -0.04 1.88 0.00 0.00 0.00 179.25 181.76 2kay h TYR 83 N 1.01 0.20 -0.12 0.00 0.05 -1.30 -1.01 116.97 115.80 2kay h TYR 83 Ca 0.19 -0.01 -0.20 0.00 0.05 0.00 0.00 58.73 58.76 2kay h TYR 83 Cb 0.49 -0.06 0.00 0.00 1.01 0.00 0.00 36.73 38.17 2kay h TYR 83 CO 0.03 0.25 -0.74 -0.97 -1.05 0.00 0.00 178.16 175.69 2kay h ASN 84 N 0.20 0.69 -0.51 3.88 -1.24 -1.05 -1.80 115.58 115.75 2kay h ASN 84 Ca 0.05 -0.45 -0.07 0.00 0.71 0.00 0.00 56.30 56.54 2kay h ASN 84 Cb 0.20 -0.20 -0.02 0.00 0.73 0.00 0.00 38.32 39.02 2kay h ASN 84 CO 0.01 1.21 0.07 0.44 -1.29 0.00 0.00 177.43 177.86 2kay h ASP 85 N 0.40 0.87 -0.68 1.15 5.19 -1.34 -2.65 116.42 119.35 2kay h ASP 85 Ca -0.04 -0.20 0.02 0.00 -0.62 0.00 0.00 57.03 56.20 2kay h ASP 85 Cb 1.33 -0.23 -0.04 0.00 0.18 0.00 0.00 39.33 40.57 2kay h ASP 85 CO 0.14 0.89 0.44 0.15 -3.12 0.00 0.00 179.24 177.74 2kay h PHE 86 N 0.86 0.82 -0.18 4.55 3.04 -1.03 -2.10 116.94 122.90 2kay h PHE 86 Ca 0.17 0.02 -0.04 0.00 3.98 0.00 0.00 57.97 62.11 2kay h PHE 86 Cb 0.41 -0.27 -0.01 0.00 2.56 0.00 0.00 35.95 38.64 2kay h PHE 86 CO 0.03 0.48 -0.06 0.35 -2.02 0.00 0.00 178.31 177.09 2kay h PHE 87 N 0.86 0.27 0.00 0.41 3.04 -1.20 -1.89 116.94 118.43 2kay h PHE 87 Ca 0.27 -0.02 0.00 0.00 3.98 0.00 0.00 57.97 62.20 2kay h PHE 87 Cb -0.02 -0.08 0.00 0.00 2.56 0.00 0.00 35.95 38.41 2kay h PHE 87 CO -0.04 0.34 0.00 -0.07 -2.02 0.00 0.00 178.31 176.52 2kay h LEU 88 N 0.26 0.00 -1.66 0.59 3.38 -1.03 -2.62 115.31 114.22 2kay h LEU 88 Ca 0.06 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.03 2kay h LEU 88 Cb 0.28 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.03 2kay h LEU 88 CO 0.01 0.00 0.00 -0.62 0.09 0.00 0.00 178.44 177.92 2kay n GLU 89 N -2.77 2.10 -0.11 1.13 -0.58 -0.74 -3.90 120.64 115.76 2kay n GLU 89 Ca 0.03 -1.65 -0.25 0.00 -0.42 0.00 0.00 57.16 54.87 2kay n GLU 89 Cb 0.38 -1.45 -0.11 0.00 -0.57 0.00 0.00 31.44 29.69 2kay n GLU 89 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 2kay n ASP 90 N 0.88 1.91 -0.51 1.62 2.03 -1.01 -4.56 116.55 116.91 2kay n ASP 90 Ca 0.17 0.37 0.00 0.00 0.52 0.00 0.00 54.79 55.85 2kay n ASP 90 Cb 0.46 -0.89 0.00 0.00 -0.72 0.00 0.00 41.12 39.97 2kay n ASP 90 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 2kay n ASN 91 N -4.30 0.85 -0.57 1.67 5.03 -1.02 -5.13 115.26 111.80 2kay n ASN 91 Ca -0.41 -1.61 0.14 0.00 0.87 0.00 0.00 54.58 53.56 2kay n ASN 91 Cb 0.78 -0.40 0.45 0.00 -1.02 0.00 0.00 39.78 39.59 2kay n ASN 91 CO 0.00 0.00 0.00 2.29 -1.83 0.00 0.00 177.26 177.72