#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jjx h GLU 2 N 0.00 1.26 -0.65 1.45 5.08 -2.03 -1.91 114.58 117.78 1jjx h GLU 2 Ca 0.00 -0.08 0.19 0.00 -1.00 0.00 0.00 59.36 58.47 1jjx h GLU 2 Cb 0.00 -0.28 -0.03 0.00 0.50 0.00 0.00 28.75 28.94 1jjx h GLU 2 CO 0.00 0.83 0.49 0.00 -1.00 0.00 0.00 179.01 179.33 1jjx h ALA 3 N 1.40 2.57 -0.00 3.43 0.00 -2.03 -2.38 119.26 122.26 1jjx h ALA 3 Ca 0.37 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.26 1jjx h ALA 3 Cb -0.10 0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1jjx h ALA 3 CO -0.09 -0.82 -0.12 1.19 0.00 0.00 0.00 179.25 179.41 1jjx n PHE 4 N -4.24 0.00 -2.24 0.00 3.72 -0.72 -4.88 117.46 109.09 1jjx n PHE 4 Ca 0.13 0.00 -0.40 0.00 -0.05 0.00 0.00 57.45 57.12 1jjx n PHE 4 Cb 0.74 -0.43 -0.03 0.00 -0.94 0.00 0.00 39.48 38.82 1jjx n PHE 4 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1jjx s ALA 6 N 7.29 -1.99 -0.15 0.00 0.00 -1.12 -5.04 121.76 120.74 1jjx s ALA 6 Ca 0.58 1.05 -0.29 0.00 0.00 0.00 0.00 51.96 53.30 1jjx s ALA 6 Cb -0.12 0.22 -0.01 0.00 0.00 0.00 0.00 23.12 23.22 1jjx s ALA 6 CO 0.22 -0.78 1.08 0.99 0.00 0.00 0.00 175.76 177.27 1jjx s THR 7 N -2.71 4.61 -0.30 0.00 2.01 -1.26 -1.70 115.64 116.29 1jjx s THR 7 Ca 0.10 1.92 -0.08 0.00 0.31 0.00 0.00 61.69 63.93 1jjx s THR 7 Cb 0.00 -4.24 -0.00 0.00 0.01 0.00 0.00 72.50 68.27 1jjx s THR 7 CO -0.05 -0.09 0.11 0.26 -0.69 0.00 0.00 174.62 174.17 1jjx s TRP 8 N 2.68 3.15 -0.13 4.92 0.52 -0.06 -0.05 118.94 129.98 1jjx s TRP 8 Ca 0.48 -0.72 -0.18 0.00 0.02 0.00 0.00 56.10 55.71 1jjx s TRP 8 Cb -0.18 -2.30 -0.04 0.00 -1.15 0.00 0.00 33.47 29.79 1jjx s TRP 8 CO 0.13 -0.49 0.45 0.15 0.02 0.00 0.00 176.95 177.21 1jjx s LYS 9 N 1.57 4.32 -0.31 4.98 1.02 -0.04 -1.35 119.74 129.94 1jjx s LYS 9 Ca 0.04 0.39 -0.29 0.00 0.02 0.00 0.00 55.97 56.13 1jjx s LYS 9 Cb -0.17 -3.44 -0.01 0.00 -0.52 0.00 0.00 37.83 33.70 1jjx s LYS 9 CO 0.04 0.16 1.47 -1.17 -0.92 0.00 0.00 175.35 174.93 1jjx s LEU 10 N 0.64 3.77 -0.12 3.17 0.20 -1.26 -1.20 118.68 123.88 1jjx s LEU 10 Ca 0.24 1.24 -0.19 0.00 0.69 0.00 0.00 54.13 56.11 1jjx s LEU 10 Cb -0.15 -3.54 -0.26 0.00 -0.43 0.00 0.00 46.19 41.82 1jjx s LEU 10 CO 0.09 -1.28 0.56 0.71 -0.29 0.00 0.00 176.35 176.14 1jjx h THR 11 N 6.23 1.17 -2.60 3.68 1.35 -1.11 -3.48 112.91 118.15 1jjx h THR 11 Ca -0.29 -2.37 -0.19 0.00 -0.55 0.00 0.00 66.41 63.01 1jjx h THR 11 Cb 1.12 2.77 -0.31 0.00 -1.73 0.00 0.00 68.15 70.00 1jjx h THR 11 CO 1.04 0.62 -0.50 0.21 -0.25 0.00 0.00 175.52 176.64 1jjx s ASN 12 N -6.87 0.32 -0.58 5.36 2.47 -1.22 -4.99 114.94 109.43 1jjx s ASN 12 Ca -0.21 0.53 -0.16 0.00 0.42 0.00 0.00 52.86 53.45 1jjx s ASN 12 Cb 0.03 0.87 0.14 0.00 -1.45 0.00 0.00 41.25 40.85 1jjx s ASN 12 CO 0.73 -0.26 0.54 -0.94 -3.72 0.00 0.00 177.10 173.45 1jjx s SER 13 N 2.47 6.27 -0.18 -4.21 1.04 -1.26 -1.19 113.70 116.64 1jjx s SER 13 Ca 0.03 -1.92 -0.29 0.00 0.48 0.00 0.00 55.95 54.25 1jjx s SER 13 Cb -0.13 -2.21 0.00 0.00 0.10 0.00 0.00 66.02 63.78 1jjx s SER 13 CO -0.11 -0.82 1.03 -1.58 0.98 0.00 0.00 173.24 172.73 1jjx s GLN 14 N 1.41 4.32 -1.46 4.02 0.74 0.15 -4.40 119.66 124.43 1jjx s GLN 14 Ca 0.05 1.37 -0.10 0.00 0.05 0.00 0.00 55.36 56.73 1jjx s GLN 14 Cb -0.27 -3.60 0.05 0.00 1.10 0.00 0.00 33.01 30.29 1jjx s GLN 14 CO 0.01 -0.51 0.86 -1.71 -0.55 0.00 0.00 175.29 173.40 1jjx n ASN 15 N 5.81 -5.24 0.10 6.67 5.15 -1.26 -1.50 115.26 124.99 1jjx n ASN 15 Ca 0.11 -0.56 -0.17 0.00 -0.60 0.00 0.00 54.58 53.36 1jjx n ASN 15 Cb 0.47 -4.20 -0.12 0.00 -0.53 0.00 0.00 39.78 35.40 1jjx n ASN 15 CO 0.00 0.00 0.00 0.15 1.40 0.00 0.00 177.26 178.81 1jjx h PHE 16 N -1.87 0.60 0.00 1.20 3.57 -1.90 -3.19 116.94 115.35 1jjx h PHE 16 Ca -0.54 -0.41 0.02 0.00 3.53 0.00 0.00 57.97 60.57 1jjx h PHE 16 Cb 1.36 -0.04 -0.06 0.00 2.79 0.00 0.00 35.95 40.01 1jjx h PHE 16 CO 0.57 1.29 -0.52 0.22 -2.23 0.00 0.00 178.31 177.64 1jjx h ASP 17 N 0.13 -1.60 -0.80 0.41 3.58 -1.94 -1.38 116.42 114.81 1jjx h ASP 17 Ca -0.14 0.18 0.03 0.00 0.42 0.00 0.00 57.03 57.52 1jjx h ASP 17 Cb 1.90 0.61 -0.04 0.00 1.72 0.00 0.00 39.33 43.52 1jjx h ASP 17 CO 0.21 -0.52 0.52 -0.08 -2.88 0.00 0.00 179.24 176.49 1jjx h GLU 18 N -0.67 0.97 -0.26 0.28 4.81 -2.00 -1.04 114.58 116.68 1jjx h GLU 18 Ca 0.02 -0.06 0.03 0.00 -0.13 0.00 0.00 59.36 59.22 1jjx h GLU 18 Cb 0.72 -0.22 -0.03 0.00 0.63 0.00 0.00 28.75 29.85 1jjx h GLU 18 CO -0.35 0.64 0.08 -0.92 -0.73 0.00 0.00 179.01 177.73 1jjx h TYR 19 N 1.00 0.14 -0.16 0.92 3.20 -1.50 0.25 116.97 120.82 1jjx h TYR 19 Ca 0.31 0.01 0.02 0.00 3.14 0.00 0.00 58.73 62.22 1jjx h TYR 19 Cb 0.01 -0.03 -0.02 0.00 1.54 0.00 0.00 36.73 38.23 1jjx h TYR 19 CO -0.00 0.06 0.01 0.52 -1.64 0.00 0.00 178.16 177.12 1jjx h MET 20 N 0.20 0.07 -0.74 1.82 2.86 -1.11 -1.57 114.93 116.46 1jjx h MET 20 Ca 0.12 -0.00 0.13 0.00 -2.06 0.00 0.00 59.70 57.88 1jjx h MET 20 Cb 0.09 -0.02 -0.09 0.00 0.06 0.00 0.00 31.60 31.65 1jjx h MET 20 CO -0.13 0.05 0.32 -0.22 1.06 0.00 0.00 176.91 177.99 1jjx h LYS 21 N 0.07 0.47 -0.68 1.72 1.63 -1.12 -2.87 116.57 115.80 1jjx h LYS 21 Ca 0.07 -0.03 -0.05 0.00 -0.85 0.00 0.00 60.65 59.80 1jjx h LYS 21 Cb 0.08 -0.11 -0.03 0.00 -0.60 0.00 0.00 32.23 31.57 1jjx h LYS 21 CO -0.11 0.31 0.24 0.00 -3.45 0.00 0.00 179.45 176.44 1jjx h ALA 22 N 1.51 0.88 0.00 5.00 0.00 -0.86 -3.13 119.26 122.66 1jjx h ALA 22 Ca 0.39 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 55.11 1jjx h ALA 22 Cb 0.55 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.08 1jjx h ALA 22 CO -0.36 0.53 0.00 1.28 0.00 0.00 0.00 179.25 180.70 1jjx n LEU 23 N -4.36 0.37 -0.53 0.00 4.32 -0.60 -4.92 117.00 111.28 1jjx n LEU 23 Ca 0.05 0.65 0.00 0.00 -0.02 0.00 0.00 56.01 56.69 1jjx n LEU 23 Cb 0.20 -0.67 0.00 0.00 -1.62 0.00 0.00 43.42 41.32 1jjx n LEU 23 CO 0.40 -0.71 0.00 0.61 -1.22 0.00 0.00 177.39 176.48 1jjx n GLY 24 N -1.05 0.72 3.88 -0.72 0.00 -1.14 -5.09 105.19 101.79 1jjx n GLY 24 Ca -0.00 -0.43 -0.34 0.00 0.00 0.00 0.00 46.02 45.26 1jjx n GLY 24 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1jjx s VAL 25 N -2.16 5.17 0.39 1.61 -7.23 -1.17 -5.00 120.40 112.02 1jjx s VAL 25 Ca 0.00 0.25 -0.25 0.00 -1.81 0.00 0.00 61.98 60.18 1jjx s VAL 25 Cb 0.00 -3.62 -0.09 0.00 0.56 0.00 0.00 36.38 33.23 1jjx s VAL 25 CO 0.00 0.23 1.10 -0.83 -0.31 0.00 0.00 175.10 175.29 1jjx s GLY 26 N -1.94 2.81 -1.53 2.32 0.00 -1.26 -4.89 107.32 102.83 1jjx s GLY 26 Ca 0.34 0.82 -0.10 0.00 0.00 0.00 0.00 44.72 45.78 1jjx s GLY 26 CO 0.20 1.29 2.81 0.33 0.00 0.00 0.00 173.10 177.73 1jjx n PHE 27 N 0.04 2.37 0.09 1.90 7.35 -1.26 -3.06 117.46 124.89 1jjx n PHE 27 Ca 0.04 -2.95 0.00 0.00 -0.76 0.00 0.00 57.45 53.78 1jjx n PHE 27 Cb 0.48 -2.40 0.00 0.00 0.35 0.00 0.00 39.48 37.91 1jjx n PHE 27 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1jjx n ALA 28 N 3.85 0.00 -0.32 3.13 0.00 -1.26 -4.89 120.51 121.02 1jjx n ALA 28 Ca 0.73 0.00 0.31 0.00 0.00 0.00 0.00 53.44 54.48 1jjx n ALA 28 Cb 0.23 0.00 0.58 0.00 0.00 0.00 0.00 19.45 20.26 1jjx n ALA 28 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1jjx h THR 29 N 0.00 0.03 -0.02 0.00 2.02 -1.97 -2.37 112.91 110.60 1jjx h THR 29 Ca 0.00 -0.01 0.00 0.00 0.77 0.00 0.00 66.41 67.17 1jjx h THR 29 Cb 0.00 -0.01 0.00 0.00 -1.74 0.00 0.00 68.15 66.40 1jjx h THR 29 CO 0.00 0.01 -0.17 0.54 0.37 0.00 0.00 175.52 176.27 1jjx n ARG 30 N -5.24 1.47 -0.08 6.66 3.00 -1.17 -1.80 116.66 119.51 1jjx n ARG 30 Ca 0.37 -1.03 -0.11 0.00 -0.01 0.00 0.00 57.85 57.07 1jjx n ARG 30 Cb 1.26 -1.48 -0.04 0.00 0.00 0.00 0.00 32.46 32.20 1jjx n ARG 30 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.63 179.59 1jjx h GLN 31 N 2.51 0.39 -0.07 5.56 7.50 -1.73 -1.75 115.11 127.52 1jjx h GLN 31 Ca 0.00 -0.11 0.04 0.00 0.50 0.00 0.00 58.65 59.08 1jjx h GLN 31 Cb 0.65 -0.04 -0.06 0.00 0.05 0.00 0.00 27.48 28.08 1jjx h GLN 31 CO 0.00 0.54 -0.31 0.28 -1.50 0.00 0.00 178.83 177.83 1jjx h VAL 32 N 0.19 0.31 -0.95 -0.54 2.07 -1.62 -3.19 116.25 112.51 1jjx h VAL 32 Ca 0.07 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.66 1jjx h VAL 32 Cb 0.34 0.31 -0.07 0.00 -1.52 0.00 0.00 31.29 30.35 1jjx h VAL 32 CO 0.01 0.00 0.61 1.23 0.02 0.00 0.00 177.57 179.43 1jjx h GLY 33 N -0.42 1.46 1.71 2.17 0.00 -1.38 -3.10 103.07 103.51 1jjx h GLY 33 Ca 0.08 -0.44 -0.15 0.00 0.00 0.00 0.00 47.33 46.82 1jjx h GLY 33 CO -0.31 0.29 -0.61 3.43 0.00 0.00 0.00 176.54 179.34 1jjx h ASN 34 N 1.09 0.34 0.01 0.19 2.35 -1.41 -3.32 115.58 114.83 1jjx h ASN 34 Ca 0.42 -0.20 -0.14 0.00 -0.55 0.00 0.00 56.30 55.84 1jjx h ASN 34 Cb 0.20 -0.10 -0.01 0.00 0.05 0.00 0.00 38.32 38.46 1jjx h ASN 34 CO -0.18 0.87 -0.44 -0.37 -1.65 0.00 0.00 177.43 175.66 1jjx h VAL 35 N 0.22 1.31 -3.36 2.81 -1.51 -1.54 -3.46 116.25 110.72 1jjx h VAL 35 Ca -0.01 -1.62 -0.55 0.00 -1.23 0.00 0.00 66.70 63.29 1jjx h VAL 35 Cb 1.13 1.62 -0.04 0.00 -2.13 0.00 0.00 31.29 31.87 1jjx h VAL 35 CO 0.10 0.50 0.06 0.28 -1.23 0.00 0.00 177.57 177.29 1jjx s THR 36 N -4.17 4.70 -0.30 7.19 -1.32 -1.17 -5.09 115.64 115.47 1jjx s THR 36 Ca -0.07 1.43 -0.19 0.00 -1.21 0.00 0.00 61.69 61.64 1jjx s THR 36 Cb 0.12 -4.01 -0.01 0.00 -1.51 0.00 0.00 72.50 67.09 1jjx s THR 36 CO 0.82 0.47 0.59 -1.59 -2.21 0.00 0.00 174.62 172.70 1jjx s LYS 37 N -0.64 3.89 -0.02 7.08 -2.85 -1.26 -4.94 119.74 121.01 1jjx s LYS 37 Ca 0.33 0.24 -0.30 0.00 -1.00 0.00 0.00 55.97 55.24 1jjx s LYS 37 Cb -0.20 -3.72 -0.04 0.00 -2.06 0.00 0.00 37.83 31.81 1jjx s LYS 37 CO 0.21 -0.54 1.15 -1.25 0.10 0.00 0.00 175.35 175.03 1jjx s PRO 38 N 2.52 4.41 -0.25 1.78 0.04 -1.26 -4.73 135.00 137.51 1jjx s PRO 38 Ca 0.23 1.64 -0.11 0.00 0.04 0.00 0.00 61.00 62.80 1jjx s PRO 38 Cb -0.15 -3.48 -0.05 0.00 0.04 0.00 0.00 34.50 30.86 1jjx s PRO 38 CO 0.11 -0.33 0.20 0.99 0.04 0.00 0.00 177.00 178.02 1jjx s THR 39 N 1.69 5.32 -0.41 1.26 2.01 -0.31 -4.35 115.64 120.85 1jjx s THR 39 Ca 0.56 0.24 -0.10 0.00 0.31 0.00 0.00 61.69 62.70 1jjx s THR 39 Cb -0.25 -3.54 0.06 0.00 0.01 0.00 0.00 72.50 68.78 1jjx s THR 39 CO 0.25 0.30 0.25 -0.69 -0.69 0.00 0.00 174.62 174.03 1jjx s VAL 40 N 1.35 4.36 -0.51 3.82 1.01 -0.46 -0.74 120.40 129.24 1jjx s VAL 40 Ca 0.09 -1.22 -0.21 0.00 0.00 0.00 0.00 61.98 60.63 1jjx s VAL 40 Cb -0.14 -3.59 0.04 0.00 0.00 0.00 0.00 36.38 32.69 1jjx s VAL 40 CO 0.07 -0.42 0.74 -0.63 0.00 0.00 0.00 175.10 174.86 1jjx s ILE 41 N 1.47 4.69 -0.41 2.22 1.01 -0.04 -0.88 121.20 129.26 1jjx s ILE 41 Ca 0.02 -0.07 -0.21 0.00 0.00 0.00 0.00 60.65 60.39 1jjx s ILE 41 Cb -0.22 -4.36 0.02 0.00 0.01 0.00 0.00 42.46 37.90 1jjx s ILE 41 CO 0.04 -0.87 0.69 -0.63 0.00 0.00 0.00 174.94 174.17 1jjx s ILE 42 N 3.15 4.79 -0.07 2.92 1.01 -0.69 -0.73 121.20 131.58 1jjx s ILE 42 Ca 0.22 0.37 -0.01 0.00 0.00 0.00 0.00 60.65 61.23 1jjx s ILE 42 Cb -0.16 -4.20 0.03 0.00 0.01 0.00 0.00 42.46 38.14 1jjx s ILE 42 CO 0.16 -0.54 0.00 -0.94 0.00 0.00 0.00 174.94 173.62 1jjx s SER 43 N 1.97 1.60 -0.32 3.58 1.04 -0.36 -2.80 113.70 118.41 1jjx s SER 43 Ca 0.26 -0.10 -0.20 0.00 0.48 0.00 0.00 55.95 56.39 1jjx s SER 43 Cb -0.14 -0.43 -0.01 0.00 0.10 0.00 0.00 66.02 65.54 1jjx s SER 43 CO 0.19 -0.20 0.61 -1.10 0.98 0.00 0.00 173.24 173.72 1jjx s GLN 44 N 1.98 3.84 -0.82 4.02 1.11 -1.26 -0.26 119.66 128.26 1jjx s GLN 44 Ca 0.05 0.20 0.01 0.00 0.01 0.00 0.00 55.36 55.63 1jjx s GLN 44 Cb -0.12 -3.75 0.20 0.00 -1.01 0.00 0.00 33.01 28.33 1jjx s GLN 44 CO -0.05 -0.60 0.67 0.39 0.01 0.00 0.00 175.29 175.71 1jjx n GLU 45 N 5.88 2.32 0.00 2.91 -0.58 -0.00 -4.97 120.64 126.19 1jjx n GLU 45 Ca -0.02 -4.49 0.00 0.00 -0.42 0.00 0.00 57.16 52.23 1jjx n GLU 45 Cb 0.49 -2.36 0.00 0.00 -0.57 0.00 0.00 31.44 29.00 1jjx n GLU 45 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1jjx n GLY 46 N 2.14 1.32 0.22 0.62 0.00 -1.26 -3.10 105.19 105.12 1jjx n GLY 46 Ca 0.21 0.25 -0.15 0.00 0.00 0.00 0.00 46.02 46.33 1jjx n GLY 46 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1jjx h ASP 47 N 0.00 0.84 -3.11 1.61 5.19 -1.99 -3.49 116.42 115.47 1jjx h ASP 47 Ca 0.00 -0.54 -0.63 0.00 -0.62 0.00 0.00 57.03 55.24 1jjx h ASP 47 Cb 0.00 -0.24 -0.14 0.00 0.18 0.00 0.00 39.33 39.13 1jjx h ASP 47 CO 0.00 1.22 -0.71 -1.59 -3.12 0.00 0.00 179.24 175.04 1jjx s LYS 48 N -4.09 2.17 -0.34 3.56 -2.85 -1.18 -4.74 119.74 112.27 1jjx s LYS 48 Ca -0.12 -1.16 -0.21 0.00 -1.00 0.00 0.00 55.97 53.47 1jjx s LYS 48 Cb 0.09 -2.25 0.00 0.00 -2.06 0.00 0.00 37.83 33.61 1jjx s LYS 48 CO 0.86 0.46 0.69 0.08 0.10 0.00 0.00 175.35 177.54 1jjx s VAL 49 N -1.59 4.85 -0.56 1.79 1.01 0.31 -0.82 120.40 125.39 1jjx s VAL 49 Ca 0.25 0.82 -0.17 0.00 0.00 0.00 0.00 61.98 62.87 1jjx s VAL 49 Cb -0.09 -4.10 0.11 0.00 0.00 0.00 0.00 36.38 32.29 1jjx s VAL 49 CO 0.16 -0.29 0.59 -0.69 0.00 0.00 0.00 175.10 174.87 1jjx s VAL 50 N 2.82 5.01 -0.36 2.92 1.01 0.64 -2.18 120.40 130.25 1jjx s VAL 50 Ca 0.27 -1.16 -0.18 0.00 0.00 0.00 0.00 61.98 60.91 1jjx s VAL 50 Cb -0.14 -4.39 -0.00 0.00 0.00 0.00 0.00 36.38 31.85 1jjx s VAL 50 CO 0.14 -0.96 0.49 -0.63 0.00 0.00 0.00 175.10 174.15 1jjx s ILE 51 N 2.17 5.03 -0.51 2.22 1.01 -0.26 -1.22 121.20 129.63 1jjx s ILE 51 Ca 0.08 0.23 -0.16 0.00 0.00 0.00 0.00 60.65 60.79 1jjx s ILE 51 Cb -0.26 -3.97 0.09 0.00 0.01 0.00 0.00 42.46 38.34 1jjx s ILE 51 CO 0.05 -0.24 0.48 -0.13 0.00 0.00 0.00 174.94 175.11 1jjx s ARG 52 N 2.35 3.00 -0.63 2.79 0.52 0.10 -0.96 118.95 126.11 1jjx s ARG 52 Ca 0.17 -1.42 -0.23 0.00 -0.52 0.00 0.00 55.73 53.73 1jjx s ARG 52 Cb -0.16 -4.20 0.06 0.00 0.52 0.00 0.00 34.95 31.18 1jjx s ARG 52 CO 0.13 -1.20 0.95 0.99 0.02 0.00 0.00 175.30 176.19 1jjx s THR 53 N 1.83 4.35 -0.66 0.02 2.01 -1.14 -0.86 115.64 121.19 1jjx s THR 53 Ca 0.06 -0.22 -0.17 0.00 0.31 0.00 0.00 61.69 61.66 1jjx s THR 53 Cb -0.26 -4.64 0.14 0.00 0.01 0.00 0.00 72.50 67.75 1jjx s THR 53 CO 0.06 -1.36 0.71 -0.76 -0.69 0.00 0.00 174.62 172.57 1jjx s LEU 54 N 4.00 5.87 -0.05 4.42 1.43 0.08 -1.91 118.68 132.51 1jjx s LEU 54 Ca 0.24 -1.86 0.02 0.00 -1.03 0.00 0.00 54.13 51.50 1jjx s LEU 54 Cb -0.16 -2.27 0.15 0.00 0.03 0.00 0.00 46.19 43.94 1jjx s LEU 54 CO 0.12 -0.93 0.84 -0.24 0.23 0.00 0.00 176.35 176.37 1jjx n SER 55 N 5.56 2.19 0.00 2.29 2.88 -0.26 -1.17 113.62 125.12 1jjx n SER 55 Ca -0.02 -2.21 0.00 0.00 -1.33 0.00 0.00 58.87 55.31 1jjx n SER 55 Cb 0.43 -0.54 0.00 0.00 -0.75 0.00 0.00 64.21 63.35 1jjx n SER 55 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 1jjx n THR 56 N 0.14 0.00 0.07 2.46 -2.24 -1.26 -4.06 114.28 109.38 1jjx n THR 56 Ca 0.07 0.00 -0.18 0.00 -2.27 0.00 0.00 64.05 61.67 1jjx n THR 56 Cb 0.50 0.00 -0.09 0.00 -2.10 0.00 0.00 70.33 68.64 1jjx n THR 56 CO 0.00 0.00 0.00 -0.26 -0.57 0.00 0.00 175.07 174.24 1jjx h PHE 57 N 0.00 0.81 -3.20 4.78 -1.00 -1.96 -3.45 116.94 112.92 1jjx h PHE 57 Ca 0.00 -0.47 -0.67 0.00 2.81 0.00 0.00 57.97 59.64 1jjx h PHE 57 Cb 0.00 -0.08 -0.34 0.00 3.61 0.00 0.00 35.95 39.14 1jjx h PHE 57 CO 0.00 1.31 -0.87 0.15 -1.61 0.00 0.00 178.31 177.30 1jjx s LYS 58 N -3.15 2.94 -0.53 1.51 -0.14 -1.26 -5.10 119.74 114.01 1jjx s LYS 58 Ca -0.08 -0.83 -0.19 0.00 -1.36 0.00 0.00 55.97 53.52 1jjx s LYS 58 Cb 0.07 -2.39 0.07 0.00 -1.68 0.00 0.00 37.83 33.90 1jjx s LYS 58 CO 0.90 -0.03 0.66 1.21 -0.76 0.00 0.00 175.35 177.33 1jjx s ASN 59 N 0.85 6.22 -0.79 2.83 2.47 -1.26 -1.10 114.94 124.16 1jjx s ASN 59 Ca -0.06 -0.99 -0.06 0.00 0.42 0.00 0.00 52.86 52.17 1jjx s ASN 59 Cb -0.15 -2.30 0.20 0.00 -1.45 0.00 0.00 41.25 37.55 1jjx s ASN 59 CO -0.02 -0.96 0.67 0.28 -3.72 0.00 0.00 177.10 173.34 1jjx s THR 60 N 2.73 4.58 -0.04 -5.21 -1.32 -0.80 -5.01 115.64 110.57 1jjx s THR 60 Ca 0.15 -3.09 -0.01 0.00 -1.21 0.00 0.00 61.69 57.54 1jjx s THR 60 Cb -0.20 -3.88 -0.04 0.00 -1.51 0.00 0.00 72.50 66.88 1jjx s THR 60 CO 0.11 -1.00 0.03 -1.83 -2.21 0.00 0.00 174.62 169.72 1jjx s GLU 61 N -0.42 2.97 -0.07 7.08 -1.05 -1.26 -2.90 118.70 123.05 1jjx s GLU 61 Ca 0.21 -0.47 -0.00 0.00 -0.15 0.00 0.00 54.97 54.56 1jjx s GLU 61 Cb -0.14 -2.80 0.03 0.00 -0.44 0.00 0.00 34.13 30.78 1jjx s GLU 61 CO -0.07 0.67 -0.03 0.96 0.95 0.00 0.00 175.26 177.74 1jjx s ILE 62 N -1.02 0.57 -0.36 1.83 -4.36 -0.14 -5.00 121.20 112.72 1jjx s ILE 62 Ca 0.17 -0.04 -0.06 0.00 -0.26 0.00 0.00 60.65 60.46 1jjx s ILE 62 Cb -0.12 -0.66 0.06 0.00 1.25 0.00 0.00 42.46 43.00 1jjx s ILE 62 CO 0.07 0.27 0.14 -0.94 0.24 0.00 0.00 174.94 174.73 1jjx s SER 63 N 1.58 5.33 0.02 4.36 1.04 -1.26 -1.11 113.70 123.66 1jjx s SER 63 Ca -0.00 -1.35 -0.01 0.00 0.48 0.00 0.00 55.95 55.07 1jjx s SER 63 Cb -0.13 -1.87 -0.02 0.00 0.10 0.00 0.00 66.02 64.10 1jjx s SER 63 CO -0.04 -0.39 0.00 0.72 0.98 0.00 0.00 173.24 174.51 1jjx s PHE 64 N 1.36 0.23 -0.63 5.02 -0.71 -0.93 -4.97 117.98 117.35 1jjx s PHE 64 Ca 0.00 -0.48 -0.18 0.00 -1.04 0.00 0.00 56.93 55.23 1jjx s PHE 64 Cb -0.21 -0.17 0.12 0.00 -1.21 0.00 0.00 43.02 41.55 1jjx s PHE 64 CO 0.01 -0.22 0.71 -0.65 -1.34 0.00 0.00 175.22 173.73 1jjx s GLN 65 N -1.56 3.13 0.00 1.99 -0.21 -1.26 -0.53 119.66 121.22 1jjx s GLN 65 Ca -0.15 -1.54 0.00 0.00 0.02 0.00 0.00 55.36 53.69 1jjx s GLN 65 Cb -0.09 -4.34 0.00 0.00 1.00 0.00 0.00 33.01 29.59 1jjx s GLN 65 CO -0.01 -1.50 0.00 1.28 -2.12 0.00 0.00 175.29 172.94 1jjx n LEU 66 N 5.92 0.00 0.00 2.90 4.77 -1.26 -1.55 117.00 127.78 1jjx n LEU 66 Ca -0.05 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.93 1jjx n LEU 66 Cb 0.43 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.52 1jjx n LEU 66 CO 0.54 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 177.21 1jjx n GLY 67 N 0.00 3.04 3.70 -0.72 0.00 -0.08 -4.94 105.19 106.20 1jjx n GLY 67 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 1jjx n GLY 67 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1jjx s GLU 68 N -0.50 4.26 -0.04 1.61 -6.30 -0.59 -4.64 118.70 112.50 1jjx s GLU 68 Ca 0.00 2.18 -0.30 0.00 -2.50 0.00 0.00 54.97 54.35 1jjx s GLU 68 Cb 0.00 -3.38 -0.03 0.00 0.00 0.00 0.00 34.13 30.72 1jjx s GLU 68 CO 0.00 -0.58 1.03 -2.00 0.02 0.00 0.00 175.26 173.74 1jjx s GLU 69 N 1.77 4.48 0.03 4.30 2.12 -1.26 -4.39 118.70 125.74 1jjx s GLU 69 Ca 0.68 1.47 0.01 0.00 0.36 0.00 0.00 54.97 57.49 1jjx s GLU 69 Cb -0.38 -3.49 -0.02 0.00 0.26 0.00 0.00 34.13 30.50 1jjx s GLU 69 CO 0.30 -0.21 -0.06 -0.59 -0.54 0.00 0.00 175.26 174.16 1jjx s PHE 70 N 1.52 0.51 0.11 5.30 -0.12 -0.81 -4.94 117.98 119.55 1jjx s PHE 70 Ca 0.52 -0.53 -0.30 0.00 -0.05 0.00 0.00 56.93 56.56 1jjx s PHE 70 Cb -0.21 -0.32 -0.06 0.00 -0.63 0.00 0.00 43.02 41.80 1jjx s PHE 70 CO 0.24 -0.13 1.11 -0.51 -0.05 0.00 0.00 175.22 175.87 1jjx s ASP 71 N -1.59 7.23 -0.19 1.98 1.11 -1.26 -0.51 116.67 123.43 1jjx s ASP 71 Ca -0.12 1.99 -0.02 0.00 0.18 0.00 0.00 52.55 54.59 1jjx s ASP 71 Cb -0.09 -2.59 0.06 0.00 1.07 0.00 0.00 42.92 41.36 1jjx s ASP 71 CO -0.00 -0.31 0.02 -0.70 1.18 0.00 0.00 175.17 175.36 1jjx s GLU 72 N 0.32 0.83 -0.48 8.23 2.12 -0.10 -4.95 118.70 124.67 1jjx s GLU 72 Ca 0.53 -0.47 -0.27 0.00 0.36 0.00 0.00 54.97 55.12 1jjx s GLU 72 Cb -0.28 -2.09 0.03 0.00 0.26 0.00 0.00 34.13 32.05 1jjx s GLU 72 CO 0.32 -0.60 1.05 0.99 -0.54 0.00 0.00 175.26 176.48 1jjx s THR 73 N 1.79 4.30 0.72 -1.70 2.01 -1.26 -1.39 115.64 120.11 1jjx s THR 73 Ca -0.01 0.99 -0.10 0.00 0.31 0.00 0.00 61.69 62.88 1jjx s THR 73 Cb -0.17 -4.55 0.16 0.00 0.01 0.00 0.00 72.50 67.96 1jjx s THR 73 CO -0.07 -0.97 0.98 0.35 -0.69 0.00 0.00 174.62 174.21 1jjx n THR 74 N 6.66 0.00 0.22 -0.82 -2.24 -0.82 -4.81 114.28 112.48 1jjx n THR 74 Ca 0.09 -0.88 0.15 0.00 -2.27 0.00 0.00 64.05 61.15 1jjx n THR 74 Cb 0.49 -1.47 0.81 0.00 -2.10 0.00 0.00 70.33 68.06 1jjx n THR 74 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jjx h ALA 75 N -1.54 1.00 0.00 6.98 0.00 -1.95 0.71 119.26 124.46 1jjx h ALA 75 Ca -0.32 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.59 1jjx h ALA 75 Cb 0.93 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.72 1jjx h ALA 75 CO 0.25 0.00 0.00 -3.47 0.00 0.00 0.00 179.25 176.03 1jjx n ASP 76 N -2.54 0.84 -0.16 0.00 2.03 -1.26 -4.99 116.55 110.47 1jjx n ASP 76 Ca -0.02 0.58 -0.02 0.00 0.52 0.00 0.00 54.79 55.85 1jjx n ASP 76 Cb 0.05 -0.81 -0.01 0.00 -0.72 0.00 0.00 41.12 39.63 1jjx n ASP 76 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1jjx n ASP 77 N -2.29 -3.57 -4.67 1.67 2.03 0.24 -4.93 116.55 105.02 1jjx n ASP 77 Ca 0.05 0.05 -0.42 0.00 0.52 0.00 0.00 54.79 55.00 1jjx n ASP 77 Cb 0.42 -1.26 -0.04 0.00 -0.72 0.00 0.00 41.12 39.53 1jjx n ASP 77 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1jjx s ARG 78 N -1.36 4.33 -0.29 -0.67 1.70 -1.26 -4.67 118.95 116.74 1jjx s ARG 78 Ca 0.00 1.11 -0.24 0.00 -0.47 0.00 0.00 55.73 56.13 1jjx s ARG 78 Cb 0.00 -3.57 -0.00 0.00 -0.57 0.00 0.00 34.95 30.81 1jjx s ARG 78 CO 0.00 -0.32 0.82 0.54 -1.08 0.00 0.00 175.30 175.25 1jjx s ASN 79 N 1.13 6.73 0.06 -2.89 2.20 -1.26 -1.94 114.94 118.98 1jjx s ASN 79 Ca 0.41 0.81 0.09 0.00 -0.94 0.00 0.00 52.86 53.22 1jjx s ASN 79 Cb -0.17 -2.42 -0.03 0.00 -2.00 0.00 0.00 41.25 36.63 1jjx s ASN 79 CO 0.13 -0.60 -0.24 0.00 -2.94 0.00 0.00 177.10 173.46 1jjx s LYS 81 N -1.36 3.32 -0.24 0.00 -0.14 -0.13 -0.92 119.74 120.27 1jjx s LYS 81 Ca 0.10 0.41 -0.11 0.00 -1.36 0.00 0.00 55.97 55.01 1jjx s LYS 81 Cb -0.09 -4.11 -0.05 0.00 -1.68 0.00 0.00 37.83 31.89 1jjx s LYS 81 CO 0.03 -1.92 0.18 -1.12 -0.76 0.00 0.00 175.35 171.76 1jjx s SER 82 N 4.25 6.14 -0.23 2.83 0.01 0.33 -1.41 113.70 125.62 1jjx s SER 82 Ca 0.51 0.14 -0.03 0.00 1.31 0.00 0.00 55.95 57.88 1jjx s SER 82 Cb -0.10 -2.12 0.01 0.00 0.21 0.00 0.00 66.02 64.02 1jjx s SER 82 CO 0.25 0.05 -0.05 -0.69 0.41 0.00 0.00 173.24 173.21 1jjx s VAL 83 N 1.10 3.16 -0.43 3.43 1.01 -0.06 -1.92 120.40 126.69 1jjx s VAL 83 Ca 0.08 -0.72 0.04 0.00 0.00 0.00 0.00 61.98 61.39 1jjx s VAL 83 Cb -0.14 -2.50 0.12 0.00 0.00 0.00 0.00 36.38 33.86 1jjx s VAL 83 CO 0.05 0.33 0.16 -0.69 0.00 0.00 0.00 175.10 174.95 1jjx s VAL 84 N 1.42 2.47 -0.13 2.92 1.01 -1.26 -0.83 120.40 126.00 1jjx s VAL 84 Ca 0.04 -2.80 -0.00 0.00 0.00 0.00 0.00 61.98 59.21 1jjx s VAL 84 Cb -0.15 -2.77 -0.02 0.00 0.00 0.00 0.00 36.38 33.45 1jjx s VAL 84 CO -0.04 -0.70 -0.12 -0.44 0.00 0.00 0.00 175.10 173.80 1jjx s SER 85 N 0.37 4.08 -0.48 3.32 0.01 -0.74 -0.90 113.70 119.36 1jjx s SER 85 Ca 0.14 -0.30 -0.25 0.00 1.31 0.00 0.00 55.95 56.84 1jjx s SER 85 Cb -0.22 -1.60 0.03 0.00 0.21 0.00 0.00 66.02 64.43 1jjx s SER 85 CO -0.04 0.17 0.93 -0.22 0.41 0.00 0.00 173.24 174.49 1jjx s LEU 86 N 0.31 4.02 0.12 2.44 0.20 -1.26 -0.81 118.68 123.70 1jjx s LEU 86 Ca -0.10 0.02 0.23 0.00 0.69 0.00 0.00 54.13 54.97 1jjx s LEU 86 Cb -0.16 -3.12 0.15 0.00 -0.43 0.00 0.00 46.19 42.64 1jjx s LEU 86 CO 0.05 -1.10 1.14 -0.67 -0.29 0.00 0.00 176.35 175.49 1jjx n ASP 87 N 7.25 0.71 0.00 3.68 -0.08 -0.37 -4.97 116.55 122.77 1jjx n ASP 87 Ca 0.05 0.10 0.00 0.00 -1.51 0.00 0.00 54.79 53.43 1jjx n ASP 87 Cb 0.48 0.45 0.00 0.00 2.34 0.00 0.00 41.12 44.39 1jjx n ASP 87 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1jjx n GLY 88 N 1.29 -2.12 2.12 0.27 0.00 -1.26 -4.90 105.19 100.60 1jjx n GLY 88 Ca 0.02 0.77 -0.24 0.00 0.00 0.00 0.00 46.02 46.57 1jjx n GLY 88 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1jjx n ASP 89 N 0.00 4.38 -3.55 1.61 5.75 -1.26 -5.01 116.55 118.47 1jjx n ASP 89 Ca 0.00 -3.67 -0.16 0.00 -0.01 0.00 0.00 54.79 50.95 1jjx n ASP 89 Cb 0.00 -0.83 -0.13 0.00 -1.03 0.00 0.00 41.12 39.13 1jjx n ASP 89 CO 0.00 0.00 0.00 -0.54 -0.11 0.00 0.00 177.20 176.55 1jjx s LYS 90 N -3.40 0.18 -0.59 0.11 1.02 -1.26 -2.70 119.74 113.09 1jjx s LYS 90 Ca 0.57 0.45 -0.21 0.00 0.02 0.00 0.00 55.97 56.80 1jjx s LYS 90 Cb 0.48 -0.66 0.07 0.00 -0.52 0.00 0.00 37.83 37.19 1jjx s LYS 90 CO 0.07 -0.50 0.84 -0.51 -0.92 0.00 0.00 175.35 174.33 1jjx s LEU 91 N 2.38 4.63 -0.47 3.17 1.43 0.46 -1.23 118.68 129.05 1jjx s LEU 91 Ca 0.05 -0.93 -0.15 0.00 -1.03 0.00 0.00 54.13 52.07 1jjx s LEU 91 Cb -0.14 -2.49 0.07 0.00 0.03 0.00 0.00 46.19 43.66 1jjx s LEU 91 CO -0.11 -1.23 0.39 -0.69 0.23 0.00 0.00 176.35 174.94 1jjx s VAL 92 N 3.50 5.22 -0.57 -1.59 1.01 0.01 -1.11 120.40 126.85 1jjx s VAL 92 Ca 0.20 -1.05 -0.19 0.00 0.00 0.00 0.00 61.98 60.95 1jjx s VAL 92 Cb -0.18 -4.11 0.10 0.00 0.00 0.00 0.00 36.38 32.19 1jjx s VAL 92 CO 0.12 -0.56 0.67 -2.28 0.00 0.00 0.00 175.10 173.05 1jjx s HIS 93 N 1.64 3.02 -0.21 5.22 2.46 -0.63 -1.79 115.29 125.00 1jjx s HIS 93 Ca 0.04 -0.91 -0.20 0.00 0.47 0.00 0.00 55.06 54.46 1jjx s HIS 93 Cb -0.24 -3.90 -0.02 0.00 -0.13 0.00 0.00 32.58 28.28 1jjx s HIS 93 CO 0.07 -1.23 0.62 0.42 -2.47 0.00 0.00 174.74 172.15 1jjx s ILE 94 N 2.60 5.02 -0.20 0.89 1.01 -0.01 -1.30 121.20 129.22 1jjx s ILE 94 Ca 0.11 1.16 -0.03 0.00 0.00 0.00 0.00 60.65 61.89 1jjx s ILE 94 Cb -0.24 -3.93 -0.01 0.00 0.01 0.00 0.00 42.46 38.29 1jjx s ILE 94 CO 0.07 0.10 -0.05 -1.10 0.00 0.00 0.00 174.94 173.96 1jjx s GLN 95 N 2.01 3.45 -0.23 2.79 -0.21 -0.02 -0.88 119.66 126.57 1jjx s GLN 95 Ca 0.28 -0.60 -0.03 0.00 0.02 0.00 0.00 55.36 55.02 1jjx s GLN 95 Cb -0.16 -2.95 0.01 0.00 1.00 0.00 0.00 33.01 30.91 1jjx s GLN 95 CO 0.10 -0.05 -0.05 0.15 -2.12 0.00 0.00 175.29 173.32 1jjx s LYS 96 N 1.10 3.13 -0.16 2.91 1.02 -0.50 -1.94 119.74 125.30 1jjx s LYS 96 Ca 0.01 -0.79 -0.08 0.00 0.02 0.00 0.00 55.97 55.14 1jjx s LYS 96 Cb -0.15 -3.00 0.06 0.00 -0.52 0.00 0.00 37.83 34.23 1jjx s LYS 96 CO -0.00 -0.29 0.38 1.67 -0.92 0.00 0.00 175.35 176.18 1jjx s TRP 97 N 1.41 -0.60 -1.49 3.18 -2.14 -0.16 -0.96 118.94 118.19 1jjx s TRP 97 Ca 0.04 1.25 -0.03 0.00 2.66 0.00 0.00 56.10 60.02 1jjx s TRP 97 Cb -0.15 0.22 0.01 0.00 -3.10 0.00 0.00 33.47 30.45 1jjx s TRP 97 CO -0.04 -0.36 0.25 -0.25 -2.66 0.00 0.00 176.95 173.89 1jjx n ASP 98 N 4.59 -5.24 0.00 -2.66 8.00 -1.26 -0.82 116.55 119.16 1jjx n ASP 98 Ca -0.19 -0.10 0.00 0.00 0.71 0.00 0.00 54.79 55.21 1jjx n ASP 98 Cb 0.53 -4.33 0.00 0.00 -0.02 0.00 0.00 41.12 37.30 1jjx n ASP 98 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1jjx n GLY 99 N -1.14 2.76 3.76 0.44 0.00 -1.26 -5.06 105.19 104.69 1jjx n GLY 99 Ca -0.15 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.47 1jjx n GLY 99 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jjx s LYS 100 N -0.07 4.75 -0.07 1.61 1.02 0.00 -5.08 119.74 121.90 1jjx s LYS 100 Ca 0.00 1.38 0.01 0.00 0.02 0.00 0.00 55.97 57.38 1jjx s LYS 100 Cb 0.00 -3.20 0.02 0.00 -0.52 0.00 0.00 37.83 34.13 1jjx s LYS 100 CO 0.00 0.49 -0.08 -2.00 -0.92 0.00 0.00 175.35 172.85 1jjx s GLU 101 N -1.31 1.29 0.20 1.68 2.12 -1.26 -0.99 118.70 120.44 1jjx s GLU 101 Ca 0.41 -0.24 0.10 0.00 0.36 0.00 0.00 54.97 55.61 1jjx s GLU 101 Cb -0.24 -1.23 -0.04 0.00 0.26 0.00 0.00 34.13 32.87 1jjx s GLU 101 CO 0.29 -0.10 -0.20 -0.08 -0.54 0.00 0.00 175.26 174.63 1jjx s THR 102 N 1.10 2.14 0.03 -1.70 -1.32 -0.82 -4.70 115.64 110.37 1jjx s THR 102 Ca -0.07 -2.09 0.02 0.00 -1.21 0.00 0.00 61.69 58.34 1jjx s THR 102 Cb -0.14 -2.06 -0.02 0.00 -1.51 0.00 0.00 72.50 68.77 1jjx s THR 102 CO -0.01 -0.29 -0.07 0.54 -2.21 0.00 0.00 174.62 172.58 1jjx s ASN 103 N -2.90 0.85 -0.29 8.08 2.20 -1.07 -0.84 114.94 120.96 1jjx s ASN 103 Ca 0.21 -0.39 0.03 0.00 -0.94 0.00 0.00 52.86 51.78 1jjx s ASN 103 Cb -0.06 -0.01 0.08 0.00 -2.00 0.00 0.00 41.25 39.25 1jjx s ASN 103 CO 0.10 -0.09 -0.05 -0.36 -2.94 0.00 0.00 177.10 173.76 1jjx s PHE 104 N -0.91 3.44 -0.68 1.54 0.08 -0.42 -1.31 117.98 119.72 1jjx s PHE 104 Ca -0.05 -2.58 -0.21 0.00 0.12 0.00 0.00 56.93 54.22 1jjx s PHE 104 Cb -0.07 -2.30 0.09 0.00 -0.57 0.00 0.00 43.02 40.17 1jjx s PHE 104 CO 0.00 -0.90 0.89 0.08 -0.10 0.00 0.00 175.22 175.19 1jjx s VAL 105 N 1.03 4.58 -0.68 -0.44 1.01 0.27 -1.61 120.40 124.56 1jjx s VAL 105 Ca -0.01 -0.80 -0.20 0.00 0.00 0.00 0.00 61.98 60.98 1jjx s VAL 105 Cb -0.20 -4.63 0.11 0.00 0.00 0.00 0.00 36.38 31.66 1jjx s VAL 105 CO -0.06 -1.34 0.86 -0.13 0.00 0.00 0.00 175.10 174.42 1jjx s ARG 106 N 3.32 3.19 -0.11 2.72 0.52 -0.27 -1.23 118.95 127.09 1jjx s ARG 106 Ca 0.20 -1.32 0.02 0.00 -0.52 0.00 0.00 55.73 54.11 1jjx s ARG 106 Cb -0.18 -4.38 -0.01 0.00 0.52 0.00 0.00 34.95 30.91 1jjx s ARG 106 CO 0.06 -1.65 -0.19 -1.83 0.02 0.00 0.00 175.30 171.71 1jjx s GLU 107 N 2.94 3.17 -0.39 3.54 4.04 -0.69 -0.40 118.70 130.90 1jjx s GLU 107 Ca 0.19 -0.79 -0.29 0.00 0.04 0.00 0.00 54.97 54.12 1jjx s GLU 107 Cb -0.18 -2.45 0.01 0.00 0.02 0.00 0.00 34.13 31.53 1jjx s GLU 107 CO 0.04 0.22 1.40 0.42 -1.84 0.00 0.00 175.26 175.50 1jjx s ILE 108 N 0.29 3.93 0.00 1.83 -1.09 -1.10 -0.60 121.20 124.46 1jjx s ILE 108 Ca -0.14 0.97 0.00 0.00 -2.23 0.00 0.00 60.65 59.26 1jjx s ILE 108 Cb -0.17 -4.18 0.00 0.00 -1.58 0.00 0.00 42.46 36.53 1jjx s ILE 108 CO 0.07 -0.70 0.00 1.17 -1.23 0.00 0.00 174.94 174.25 1jjx n LYS 109 N 7.94 0.00 -3.11 2.79 3.00 -0.43 -4.77 118.16 123.58 1jjx n LYS 109 Ca 0.16 0.00 -0.39 0.00 -0.00 0.00 0.00 58.31 58.08 1jjx n LYS 109 Cb 0.48 0.00 -0.01 0.00 0.00 0.00 0.00 35.03 35.49 1jjx n LYS 109 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 1jjx n ASP 110 N 0.00 5.78 0.00 3.14 2.03 -1.26 -4.82 116.55 121.43 1jjx n ASP 110 Ca 0.00 -3.41 0.00 0.00 0.52 0.00 0.00 54.79 51.90 1jjx n ASP 110 Cb 0.00 -1.13 0.00 0.00 -0.72 0.00 0.00 41.12 39.27 1jjx n ASP 110 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1jjx n GLY 111 N 1.25 1.39 3.81 0.27 0.00 -1.26 -5.03 105.19 105.62 1jjx n GLY 111 Ca 0.27 -0.16 -0.36 0.00 0.00 0.00 0.00 46.02 45.77 1jjx n GLY 111 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jjx s LYS 112 N 0.00 4.31 -0.69 1.61 1.02 -1.26 -4.87 119.74 119.85 1jjx s LYS 112 Ca 0.00 0.96 -0.25 0.00 0.02 0.00 0.00 55.97 56.71 1jjx s LYS 112 Cb 0.00 -2.82 0.05 0.00 -0.52 0.00 0.00 37.83 34.54 1jjx s LYS 112 CO 0.00 0.35 1.12 1.41 -0.92 0.00 0.00 175.35 177.30 1jjx s MET 113 N -2.07 3.16 -0.62 1.68 -2.45 -0.11 -1.31 119.30 117.57 1jjx s MET 113 Ca 0.46 -0.51 -0.24 0.00 -1.25 0.00 0.00 55.69 54.14 1jjx s MET 113 Cb -0.17 -4.20 0.05 0.00 1.25 0.00 0.00 34.83 31.77 1jjx s MET 113 CO 0.21 -1.96 1.03 0.08 1.05 0.00 0.00 175.02 175.43 1jjx s VAL 114 N 4.87 4.22 -0.64 10.11 1.01 0.23 -1.02 120.40 139.18 1jjx s VAL 114 Ca 0.29 0.12 -0.23 0.00 0.00 0.00 0.00 61.98 62.16 1jjx s VAL 114 Cb -0.12 -4.67 0.06 0.00 0.00 0.00 0.00 36.38 31.64 1jjx s VAL 114 CO 0.13 -1.38 0.99 -0.32 0.00 0.00 0.00 175.10 174.52 1jjx s MET 115 N 4.38 3.17 -0.44 2.72 0.00 -0.23 -1.70 119.30 127.20 1jjx s MET 115 Ca 0.29 -0.64 -0.21 0.00 0.00 0.00 0.00 55.69 55.13 1jjx s MET 115 Cb -0.13 -4.18 0.02 0.00 0.00 0.00 0.00 34.83 30.54 1jjx s MET 115 CO 0.16 -1.77 0.68 0.99 0.00 0.00 0.00 175.02 175.08 1jjx s THR 116 N 4.20 4.78 -0.28 10.11 2.01 -0.36 -0.84 115.64 135.26 1jjx s THR 116 Ca 0.25 0.21 -0.12 0.00 0.31 0.00 0.00 61.69 62.34 1jjx s THR 116 Cb -0.15 -4.24 -0.05 0.00 0.01 0.00 0.00 72.50 68.08 1jjx s THR 116 CO 0.13 -0.63 0.22 -0.76 -0.69 0.00 0.00 174.62 172.89 1jjx s LEU 117 N 2.95 4.05 -0.11 4.42 1.02 0.48 -0.56 118.68 130.92 1jjx s LEU 117 Ca 0.25 0.01 0.01 0.00 0.02 0.00 0.00 54.13 54.42 1jjx s LEU 117 Cb -0.14 -2.17 0.02 0.00 0.02 0.00 0.00 46.19 43.93 1jjx s LEU 117 CO 0.20 -0.08 -0.14 0.28 0.02 0.00 0.00 176.35 176.63 1jjx s THR 118 N 1.80 1.46 -0.32 5.49 -1.32 -0.43 -0.94 115.64 121.39 1jjx s THR 118 Ca 0.08 -0.61 -0.02 0.00 -1.21 0.00 0.00 61.69 59.93 1jjx s THR 118 Cb -0.16 -1.35 0.11 0.00 -1.51 0.00 0.00 72.50 69.59 1jjx s THR 118 CO 0.11 0.44 0.15 0.12 -2.21 0.00 0.00 174.62 173.22 1jjx s PHE 119 N 1.12 0.87 0.00 9.09 5.36 -0.02 -2.60 117.98 131.80 1jjx s PHE 119 Ca -0.04 -1.37 0.00 0.00 -0.96 0.00 0.00 56.93 54.57 1jjx s PHE 119 Cb -0.14 -1.18 0.00 0.00 -0.34 0.00 0.00 43.02 41.36 1jjx s PHE 119 CO -0.04 -0.84 0.00 0.41 -1.46 0.00 0.00 175.22 173.30 1jjx n GLY 120 N 4.77 1.94 2.42 13.12 0.00 -1.26 -1.60 105.19 124.57 1jjx n GLY 120 Ca -0.00 0.03 -0.15 0.00 0.00 0.00 0.00 46.02 45.89 1jjx n GLY 120 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1jjx n ASP 121 N 6.24 3.47 -3.73 1.61 2.03 -1.26 -5.06 116.55 119.84 1jjx n ASP 121 Ca 0.00 -3.10 -0.23 0.00 0.52 0.00 0.00 54.79 51.98 1jjx n ASP 121 Cb 0.00 -0.42 -0.18 0.00 -0.72 0.00 0.00 41.12 39.80 1jjx n ASP 121 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 1jjx s VAL 122 N -4.34 0.23 -0.07 5.18 1.01 -0.63 -5.15 120.40 116.63 1jjx s VAL 122 Ca 0.40 0.15 0.03 0.00 0.00 0.00 0.00 61.98 62.57 1jjx s VAL 122 Cb 0.39 -0.46 0.00 0.00 0.00 0.00 0.00 36.38 36.31 1jjx s VAL 122 CO -0.02 0.19 -0.18 -0.69 0.00 0.00 0.00 175.10 174.40 1jjx s VAL 123 N 2.03 1.55 0.22 2.92 1.01 -1.26 -0.84 120.40 126.02 1jjx s VAL 123 Ca 0.05 -0.73 0.08 0.00 0.00 0.00 0.00 61.98 61.38 1jjx s VAL 123 Cb -0.13 -1.36 -0.04 0.00 0.00 0.00 0.00 36.38 34.85 1jjx s VAL 123 CO -0.05 0.45 -0.01 0.00 0.00 0.00 0.00 175.10 175.49 1jjx s ALA 124 N 0.41 3.16 -0.21 5.51 0.00 -0.12 -4.75 121.76 125.77 1jjx s ALA 124 Ca -0.14 -1.50 -0.02 0.00 0.00 0.00 0.00 51.96 50.30 1jjx s ALA 124 Cb -0.16 -0.88 0.06 0.00 0.00 0.00 0.00 23.12 22.15 1jjx s ALA 124 CO 0.05 0.38 0.02 0.08 0.00 0.00 0.00 175.76 176.29 1jjx s VAL 125 N -1.99 0.75 -0.35 0.00 1.01 -0.56 -0.39 120.40 118.87 1jjx s VAL 125 Ca 0.29 -0.76 -0.13 0.00 0.00 0.00 0.00 61.98 61.38 1jjx s VAL 125 Cb -0.08 -1.24 -0.01 0.00 0.00 0.00 0.00 36.38 35.05 1jjx s VAL 125 CO 0.19 -0.23 0.25 -0.13 0.00 0.00 0.00 175.10 175.18 1jjx s ARG 126 N 1.75 3.39 -0.49 2.72 0.52 -0.02 -0.68 118.95 126.15 1jjx s ARG 126 Ca -0.01 -0.72 -0.18 0.00 -0.52 0.00 0.00 55.73 54.30 1jjx s ARG 126 Cb -0.17 -3.83 0.06 0.00 0.52 0.00 0.00 34.95 31.53 1jjx s ARG 126 CO -0.09 -0.50 0.55 -1.01 0.02 0.00 0.00 175.30 174.27 1jjx s HIS 127 N 1.71 3.11 -0.19 -0.53 3.76 -0.34 -1.06 115.29 121.75 1jjx s HIS 127 Ca 0.06 -0.60 -0.06 0.00 -0.15 0.00 0.00 55.06 54.30 1jjx s HIS 127 Cb -0.18 -3.37 -0.04 0.00 1.11 0.00 0.00 32.58 30.10 1jjx s HIS 127 CO 0.10 -0.94 0.04 0.71 -0.85 0.00 0.00 174.74 173.80 1jjx s TYR 128 N 2.34 3.16 0.19 1.40 2.02 -0.19 -0.41 117.35 125.86 1jjx s TYR 128 Ca 0.12 -0.11 0.03 0.00 -0.37 0.00 0.00 57.07 56.74 1jjx s TYR 128 Cb -0.20 -2.07 -0.03 0.00 -0.40 0.00 0.00 41.96 39.25 1jjx s TYR 128 CO 0.11 0.01 0.33 -1.83 -1.57 0.00 0.00 175.55 172.60 1jjx s GLU 129 N 0.58 3.45 0.03 -0.62 -1.05 -0.34 -0.93 118.70 119.82 1jjx s GLU 129 Ca 0.02 -0.60 -0.30 0.00 -0.15 0.00 0.00 54.97 53.93 1jjx s GLU 129 Cb -0.13 -2.92 -0.04 0.00 -0.44 0.00 0.00 34.13 30.60 1jjx s GLU 129 CO 0.02 0.47 1.07 0.15 0.95 0.00 0.00 175.26 177.91 1jjx s LYS 130 N -3.50 4.51 0.00 -4.83 1.02 -1.26 -0.86 119.74 114.82 1jjx s LYS 130 Ca 0.35 1.56 0.16 0.00 0.02 0.00 0.00 55.97 58.06 1jjx s LYS 130 Cb -0.10 -3.41 0.13 0.00 -0.52 0.00 0.00 37.83 33.92 1jjx s LYS 130 CO 0.29 -0.13 1.01 0.00 -0.92 0.00 0.00 175.35 175.60