#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1b2m h ASP 3 N 3.18 0.18 -3.42 0.00 3.32 -1.60 -3.43 116.42 114.65 1b2m h ASP 3 Ca -0.48 -0.09 -0.18 0.00 0.02 0.00 0.00 57.03 56.30 1b2m h ASP 3 Cb 1.19 -0.05 -0.28 0.00 0.22 0.00 0.00 39.33 40.40 1b2m h ASP 3 CO 0.66 0.67 -0.44 -0.31 -1.72 0.00 0.00 179.24 178.10 1b2m s TYR 4 N -3.90 -0.37 -0.25 4.55 2.02 0.28 -4.95 117.35 114.74 1b2m s TYR 4 Ca -0.03 0.86 -0.01 0.00 -0.37 0.00 0.00 57.07 57.51 1b2m s TYR 4 Cb 0.13 0.09 0.03 0.00 -0.40 0.00 0.00 41.96 41.81 1b2m s TYR 4 CO 0.77 -0.23 -0.07 0.99 -1.57 0.00 0.00 175.55 175.44 1b2m s THR 5 N 1.08 2.83 -0.52 -0.71 2.01 -1.26 -0.39 115.64 118.68 1b2m s THR 5 Ca -0.08 -1.04 -0.01 0.00 0.31 0.00 0.00 61.69 60.88 1b2m s THR 5 Cb -0.08 -2.44 0.13 0.00 0.01 0.00 0.00 72.50 70.12 1b2m s THR 5 CO -0.08 0.20 0.30 0.00 -0.69 0.00 0.00 174.62 174.36 1b2m n GLY 7 N 3.81 3.11 1.26 0.00 0.00 -1.26 -0.76 105.19 111.35 1b2m n GLY 7 Ca 0.04 -0.08 0.12 0.00 0.00 0.00 0.00 46.02 46.10 1b2m n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1b2m n SER 8 N 9.36 3.71 -4.81 1.61 3.41 -1.26 -4.93 113.62 120.71 1b2m n SER 8 Ca 0.00 -2.00 -0.38 0.00 -0.26 0.00 0.00 58.87 56.23 1b2m n SER 8 Cb 0.00 -0.36 -0.06 0.00 -0.26 0.00 0.00 64.21 63.53 1b2m n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1b2m s ASN 9 N -1.29 6.86 -0.22 4.04 0.01 0.06 -5.07 114.94 119.33 1b2m s ASN 9 Ca 0.44 1.02 -0.01 0.00 -0.71 0.00 0.00 52.86 53.60 1b2m s ASN 9 Cb 0.24 -2.28 0.02 0.00 0.41 0.00 0.00 41.25 39.64 1b2m s ASN 9 CO 0.33 0.27 -0.12 0.00 -1.51 0.00 0.00 177.10 176.07 1b2m s TYR 11 N 1.32 2.31 0.29 0.00 2.02 0.48 -4.99 117.35 118.78 1b2m s TYR 11 Ca 0.02 -0.43 0.04 0.00 -0.37 0.00 0.00 57.07 56.34 1b2m s TYR 11 Cb -0.15 -1.44 -0.03 0.00 -0.40 0.00 0.00 41.96 39.94 1b2m s TYR 11 CO -0.08 0.03 0.43 -1.54 -1.57 0.00 0.00 175.55 172.83 1b2m s SER 12 N -0.89 6.23 0.60 2.29 1.04 -1.26 -0.56 113.70 121.15 1b2m s SER 12 Ca 0.11 0.11 0.33 0.00 0.48 0.00 0.00 55.95 56.98 1b2m s SER 12 Cb -0.10 -1.77 1.90 0.00 0.10 0.00 0.00 66.02 66.15 1b2m s SER 12 CO 0.00 -0.21 2.24 0.28 0.98 0.00 0.00 173.24 176.53 1b2m h SER 13 N 1.00 0.00 0.30 7.02 0.02 -1.99 0.12 113.55 120.01 1b2m h SER 13 Ca -0.50 0.00 -0.21 0.00 -0.84 0.00 0.00 61.79 60.23 1b2m h SER 13 Cb 1.23 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.77 1b2m h SER 13 CO 0.59 0.02 -0.88 -1.28 -1.14 0.00 0.00 176.83 174.15 1b2m h SER 14 N 0.00 0.54 -0.24 3.07 0.87 -1.99 -0.83 113.55 114.96 1b2m h SER 14 Ca -0.00 -0.41 -0.14 0.00 -1.23 0.00 0.00 61.79 60.01 1b2m h SER 14 Cb 0.09 -0.16 -0.00 0.00 -0.44 0.00 0.00 62.40 61.88 1b2m h SER 14 CO 0.00 1.19 -0.39 0.44 -0.53 0.00 0.00 176.83 177.54 1b2m h ASP 15 N 0.25 0.77 -0.55 6.23 3.32 -1.20 -2.77 116.42 122.47 1b2m h ASP 15 Ca -0.07 -0.52 -0.05 0.00 0.02 0.00 0.00 57.03 56.41 1b2m h ASP 15 Cb 1.50 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 40.81 1b2m h ASP 15 CO 0.15 1.14 0.16 0.58 -1.72 0.00 0.00 179.24 179.56 1b2m h VAL 16 N 0.42 1.24 0.00 -1.35 2.07 -1.16 -2.36 116.25 115.10 1b2m h VAL 16 Ca 0.02 -0.82 -0.03 0.00 0.82 0.00 0.00 66.70 66.69 1b2m h VAL 16 Cb 0.99 0.73 -0.00 0.00 -1.52 0.00 0.00 31.29 31.48 1b2m h VAL 16 CO 0.09 0.31 -0.14 0.77 0.02 0.00 0.00 177.57 178.61 1b2m h SER 17 N 0.77 0.00 0.13 0.57 4.64 -1.15 -0.55 113.55 117.96 1b2m h SER 17 Ca 0.18 0.00 -0.23 0.00 -0.47 0.00 0.00 61.79 61.27 1b2m h SER 17 Cb 0.30 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.40 1b2m h SER 17 CO -0.00 0.14 -0.89 0.74 -0.87 0.00 0.00 176.83 175.94 1b2m h THR 18 N 0.00 1.34 -0.17 2.95 2.02 -1.33 -1.61 112.91 116.11 1b2m h THR 18 Ca -0.00 -2.23 -0.09 0.00 0.77 0.00 0.00 66.41 64.86 1b2m h THR 18 Cb 0.76 2.25 -0.00 0.00 -1.74 0.00 0.00 68.15 69.42 1b2m h THR 18 CO 0.02 0.68 -0.25 0.00 0.37 0.00 0.00 175.52 176.34 1b2m h ALA 19 N 0.65 0.26 -0.35 6.16 0.00 -1.13 -3.01 119.26 121.84 1b2m h ALA 19 Ca -0.08 -0.38 -0.01 0.00 0.00 0.00 0.00 54.91 54.44 1b2m h ALA 19 Cb 1.52 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 19.25 1b2m h ALA 19 CO 0.17 0.23 0.17 0.37 0.00 0.00 0.00 179.25 180.19 1b2m h GLN 20 N 0.11 0.48 -0.35 0.00 4.15 -1.11 -1.45 115.11 116.94 1b2m h GLN 20 Ca 0.02 -0.05 -0.16 0.00 0.77 0.00 0.00 58.65 59.23 1b2m h GLN 20 Cb 0.82 -0.10 -0.01 0.00 0.21 0.00 0.00 27.48 28.40 1b2m h GLN 20 CO 0.06 0.38 -0.42 0.00 -1.93 0.00 0.00 178.83 176.92 1b2m h ALA 21 N 1.70 0.58 -0.24 3.38 0.00 -1.26 -0.97 119.26 122.46 1b2m h ALA 21 Ca 0.12 -0.47 -0.17 0.00 0.00 0.00 0.00 54.91 54.40 1b2m h ALA 21 Cb 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.73 1b2m h ALA 21 CO -0.02 0.68 -0.51 0.00 0.00 0.00 0.00 179.25 179.40 1b2m h ALA 22 N 0.80 0.38 -0.33 0.00 0.00 -1.33 -2.66 119.26 116.12 1b2m h ALA 22 Ca 0.05 -0.50 -0.14 0.00 0.00 0.00 0.00 54.91 54.33 1b2m h ALA 22 Cb 1.01 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.73 1b2m h ALA 22 CO 0.10 0.57 -0.34 0.78 0.00 0.00 0.00 179.25 180.36 1b2m h GLY 23 N 0.50 0.81 1.46 0.00 0.00 -1.25 -2.69 103.07 101.91 1b2m h GLY 23 Ca 0.00 -0.77 -0.14 0.00 0.00 0.00 0.00 47.33 46.42 1b2m h GLY 23 CO 0.11 0.70 -0.41 -1.82 0.00 0.00 0.00 176.54 175.12 1b2m h TYR 24 N 0.62 0.71 -0.53 5.60 3.20 -1.19 -1.44 116.97 123.94 1b2m h TYR 24 Ca 0.06 -0.21 -0.04 0.00 3.14 0.00 0.00 58.73 61.68 1b2m h TYR 24 Cb 0.87 -0.15 -0.02 0.00 1.54 0.00 0.00 36.73 38.97 1b2m h TYR 24 CO 0.04 0.91 0.16 0.37 -1.64 0.00 0.00 178.16 178.00 1b2m h GLN 25 N 0.48 0.82 -0.82 1.82 5.75 -1.40 0.40 115.11 122.16 1b2m h GLN 25 Ca 0.04 -0.18 0.00 0.00 -0.15 0.00 0.00 58.65 58.36 1b2m h GLN 25 Cb 0.92 -0.12 -0.04 0.00 1.07 0.00 0.00 27.48 29.32 1b2m h GLN 25 CO 0.08 0.76 0.53 -0.07 -2.65 0.00 0.00 178.83 177.48 1b2m h LEU 26 N 0.72 0.96 0.11 -2.39 3.38 -1.29 0.56 115.31 117.37 1b2m h LEU 26 Ca 0.17 -0.04 -0.01 0.00 0.09 0.00 0.00 57.88 58.09 1b2m h LEU 26 Cb 0.29 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 40.80 1b2m h LEU 26 CO -0.00 0.71 -0.05 -0.74 0.09 0.00 0.00 178.44 178.45 1b2m h HIS 27 N 1.12 -0.14 -0.79 1.13 2.76 -0.54 0.23 115.15 118.92 1b2m h HIS 27 Ca 0.30 -0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.46 1b2m h HIS 27 Cb -0.10 0.05 -0.04 0.00 1.55 0.00 0.00 27.41 28.87 1b2m h HIS 27 CO -0.01 0.06 0.46 1.49 -1.30 0.00 0.00 177.93 178.63 1b2m h GLU 28 N -0.32 1.07 0.00 5.26 4.81 0.18 0.72 114.58 126.29 1b2m h GLU 28 Ca -0.02 -0.10 0.00 0.00 -0.13 0.00 0.00 59.36 59.12 1b2m h GLU 28 Cb 0.26 -0.22 0.00 0.00 0.63 0.00 0.00 28.75 29.42 1b2m h GLU 28 CO 0.03 0.76 0.00 -0.25 -0.73 0.00 0.00 179.01 178.81 1b2m n ASP 29 N -4.37 0.00 -3.25 1.04 8.00 0.19 -4.89 116.55 113.27 1b2m n ASP 29 Ca 0.08 0.06 -0.22 0.00 0.71 0.00 0.00 54.79 55.43 1b2m n ASP 29 Cb 0.07 -0.33 0.07 0.00 -0.02 0.00 0.00 41.12 40.91 1b2m n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1b2m n GLY 30 N 0.76 -0.40 3.52 0.44 0.00 0.24 -5.01 105.19 104.75 1b2m n GLY 30 Ca 0.10 0.16 -0.25 0.00 0.00 0.00 0.00 46.02 46.03 1b2m n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1b2m s GLU 31 N -6.15 1.77 0.19 1.61 2.02 0.64 -5.02 118.70 113.76 1b2m s GLU 31 Ca 0.51 -1.93 -0.05 0.00 0.02 0.00 0.00 54.97 53.53 1b2m s GLU 31 Cb -0.23 -1.48 -0.03 0.00 0.10 0.00 0.00 34.13 32.49 1b2m s GLU 31 CO 0.64 0.05 0.21 0.95 0.02 0.00 0.00 175.26 177.13 1b2m s THR 32 N -2.79 0.02 0.02 3.63 -4.23 -1.26 -4.21 115.64 106.82 1b2m s THR 32 Ca 0.33 -1.78 -0.03 0.00 -1.18 0.00 0.00 61.69 59.02 1b2m s THR 32 Cb 0.05 -2.28 -0.01 0.00 1.34 0.00 0.00 72.50 71.60 1b2m s THR 32 CO 0.16 -0.11 0.05 0.68 -0.54 0.00 0.00 174.62 174.85 1b2m s VAL 33 N -4.09 0.11 0.00 2.29 -7.23 0.65 -4.90 120.40 107.23 1b2m s VAL 33 Ca 0.30 -0.91 0.00 0.00 -1.81 0.00 0.00 61.98 59.56 1b2m s VAL 33 Cb 0.05 -0.48 0.00 0.00 0.56 0.00 0.00 36.38 36.51 1b2m s VAL 33 CO 0.08 -0.50 0.00 0.61 -0.31 0.00 0.00 175.10 174.98 1b2m n GLY 34 N 1.34 -2.17 0.36 2.32 0.00 -1.26 -1.61 105.19 104.17 1b2m n GLY 34 Ca -0.22 -1.48 0.12 0.00 0.00 0.00 0.00 46.02 44.43 1b2m n GLY 34 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1b2m h SER 35 N 0.00 0.46 -0.44 1.61 0.02 -1.90 -0.83 113.55 112.47 1b2m h SER 35 Ca 0.00 0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.97 1b2m h SER 35 Cb 0.00 -0.08 0.00 0.00 0.14 0.00 0.00 62.40 62.46 1b2m h SER 35 CO 0.00 0.27 0.00 0.59 -1.14 0.00 0.00 176.83 176.55 1b2m n ASN 36 N -4.48 2.50 -3.23 3.07 3.02 -1.26 -5.00 115.26 109.88 1b2m n ASN 36 Ca 0.12 -2.04 -0.21 0.00 -0.03 0.00 0.00 54.58 52.42 1b2m n ASN 36 Cb 0.40 -0.32 0.02 0.00 -0.61 0.00 0.00 39.78 39.27 1b2m n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1b2m n SER 37 N 0.79 -6.67 -4.71 6.41 7.64 -0.32 -4.95 113.62 111.80 1b2m n SER 37 Ca 0.15 0.04 -0.35 0.00 1.01 0.00 0.00 58.87 59.73 1b2m n SER 37 Cb 0.41 -3.56 -0.09 0.00 -1.01 0.00 0.00 64.21 59.96 1b2m n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1b2m s TYR 38 N -2.26 3.21 0.56 1.43 2.02 -0.63 -3.96 117.35 117.71 1b2m s TYR 38 Ca 0.25 0.22 -0.13 0.00 -0.37 0.00 0.00 57.07 57.04 1b2m s TYR 38 Cb -0.04 -1.79 -0.06 0.00 -0.40 0.00 0.00 41.96 39.67 1b2m s TYR 38 CO 0.82 0.50 0.98 -1.25 -1.57 0.00 0.00 175.55 175.04 1b2m s PRO 39 N -1.05 3.73 0.18 -1.71 0.04 -1.26 -0.26 135.00 134.68 1b2m s PRO 39 Ca 0.15 0.77 -0.17 0.00 0.04 0.00 0.00 61.00 61.79 1b2m s PRO 39 Cb -0.11 -2.14 0.03 0.00 0.04 0.00 0.00 34.50 32.31 1b2m s PRO 39 CO 0.04 -0.40 0.48 -3.38 0.04 0.00 0.00 177.00 173.78 1b2m s HIS 40 N -2.90 -0.10 0.01 0.56 -3.43 -1.19 -4.89 115.29 103.35 1b2m s HIS 40 Ca 0.56 -0.24 -0.38 0.00 -0.80 0.00 0.00 55.06 54.19 1b2m s HIS 40 Cb -0.11 0.33 -0.17 0.00 -1.43 0.00 0.00 32.58 31.21 1b2m s HIS 40 CO 0.44 -0.86 1.34 1.17 -2.00 0.00 0.00 174.74 174.82 1b2m n LYS 41 N -0.31 0.87 -3.93 -0.38 3.00 -1.26 -1.22 118.16 114.93 1b2m n LYS 41 Ca -0.11 0.31 -0.35 0.00 -0.00 0.00 0.00 58.31 58.17 1b2m n LYS 41 Cb 0.63 -1.93 -0.14 0.00 0.00 0.00 0.00 35.03 33.59 1b2m n LYS 41 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 177.40 176.93 1b2m s TYR 42 N 0.81 3.17 -0.48 5.64 5.04 0.12 -4.71 117.35 126.94 1b2m s TYR 42 Ca 0.88 -1.71 0.23 0.00 -2.44 0.00 0.00 57.07 54.04 1b2m s TYR 42 Cb -1.05 -2.09 0.40 0.00 0.35 0.00 0.00 41.96 39.57 1b2m s TYR 42 CO 0.52 -0.76 1.61 -0.91 -1.34 0.00 0.00 175.55 174.67 1b2m h ASN 43 N 8.01 0.00 -3.27 4.32 2.35 -1.93 -3.34 115.58 121.71 1b2m h ASN 43 Ca -0.26 -0.00 -0.10 0.00 -0.55 0.00 0.00 56.30 55.38 1b2m h ASN 43 Cb 1.08 0.00 0.06 0.00 0.05 0.00 0.00 38.32 39.51 1b2m h ASN 43 CO 0.55 0.00 -0.25 -3.20 -1.65 0.00 0.00 177.43 172.88 1b2m n ASN 44 N -2.95 -2.23 0.15 5.81 5.15 -1.26 -4.94 115.26 115.00 1b2m n ASN 44 Ca 0.04 -0.20 0.05 0.00 -0.60 0.00 0.00 54.58 53.87 1b2m n ASN 44 Cb 0.51 -2.00 0.50 0.00 -0.53 0.00 0.00 39.78 38.27 1b2m n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 1b2m h TYR 45 N -0.58 0.20 0.00 1.20 0.05 -2.00 -1.85 116.97 113.99 1b2m h TYR 45 Ca -0.19 -0.00 -0.01 0.00 0.05 0.00 0.00 58.73 58.58 1b2m h TYR 45 Cb 1.11 -0.06 -0.00 0.00 1.01 0.00 0.00 36.73 38.78 1b2m h TYR 45 CO 0.14 0.20 -0.04 0.93 -1.05 0.00 0.00 178.16 178.34 1b2m h GLU 46 N 0.21 0.00 -2.33 4.88 3.07 -1.95 -3.47 114.58 114.99 1b2m h GLU 46 Ca 0.05 0.00 -0.21 0.00 -0.50 0.00 0.00 59.36 58.71 1b2m h GLU 46 Cb 0.11 0.00 0.02 0.00 -0.84 0.00 0.00 28.75 28.05 1b2m h GLU 46 CO -0.00 0.04 -0.30 0.41 -1.40 0.00 0.00 179.01 177.76 1b2m n GLY 47 N -0.12 0.05 3.75 -3.84 0.00 -0.70 -5.00 105.19 99.34 1b2m n GLY 47 Ca -0.00 -0.34 -0.35 0.00 0.00 0.00 0.00 46.02 45.33 1b2m n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1b2m s PHE 48 N -2.80 2.37 -1.20 1.61 0.08 -1.26 -4.94 117.98 111.83 1b2m s PHE 48 Ca 0.13 1.55 -0.11 0.00 0.12 0.00 0.00 56.93 58.61 1b2m s PHE 48 Cb -0.06 -3.40 0.20 0.00 -0.57 0.00 0.00 43.02 39.19 1b2m s PHE 48 CO 0.16 -2.16 1.48 -3.47 -0.10 0.00 0.00 175.22 171.13 1b2m n ASP 49 N -2.06 5.32 -4.73 1.36 2.03 -1.26 -5.00 116.55 112.22 1b2m n ASP 49 Ca 0.13 -3.04 -0.41 0.00 0.52 0.00 0.00 54.79 51.98 1b2m n ASP 49 Cb 0.50 -1.50 -0.04 0.00 -0.72 0.00 0.00 41.12 39.36 1b2m n ASP 49 CO 0.00 0.00 0.00 -0.36 -1.92 0.00 0.00 177.20 174.92 1b2m s PHE 50 N 0.57 3.58 -0.02 -0.67 0.08 -1.26 -4.95 117.98 115.30 1b2m s PHE 50 Ca 0.40 1.56 0.14 0.00 0.12 0.00 0.00 56.93 59.15 1b2m s PHE 50 Cb -0.01 -3.28 0.17 0.00 -0.57 0.00 0.00 43.02 39.33 1b2m s PHE 50 CO -0.00 -0.67 1.49 0.66 -0.10 0.00 0.00 175.22 176.60 1b2m h SER 51 N 5.52 0.00 -3.55 1.36 4.64 -1.92 -3.46 113.55 116.14 1b2m h SER 51 Ca -0.44 0.00 -0.48 0.00 -0.47 0.00 0.00 61.79 60.41 1b2m h SER 51 Cb 1.21 0.00 0.05 0.00 -0.31 0.00 0.00 62.40 63.35 1b2m h SER 51 CO 0.74 0.56 0.14 0.68 -0.87 0.00 0.00 176.83 178.08 1b2m s VAL 52 N -3.08 3.85 0.42 0.95 -7.23 -1.26 -5.08 120.40 108.97 1b2m s VAL 52 Ca 0.02 -0.02 -0.13 0.00 -1.81 0.00 0.00 61.98 60.04 1b2m s VAL 52 Cb 0.09 -3.51 -0.07 0.00 0.56 0.00 0.00 36.38 33.45 1b2m s VAL 52 CO 0.74 -0.50 0.83 -0.44 -0.31 0.00 0.00 175.10 175.42 1b2m s SER 53 N -4.27 6.61 0.87 4.85 0.01 -1.26 -5.06 113.70 115.45 1b2m s SER 53 Ca 0.52 1.30 -0.10 0.00 1.31 0.00 0.00 55.95 58.98 1b2m s SER 53 Cb -0.10 -2.39 0.11 0.00 0.21 0.00 0.00 66.02 63.85 1b2m s SER 53 CO 0.44 -0.41 1.12 -0.44 0.41 0.00 0.00 173.24 174.36 1b2m s SER 54 N -2.94 3.48 0.61 2.44 0.01 -1.26 -4.64 113.70 111.41 1b2m s SER 54 Ca 0.54 2.02 -0.09 0.00 1.31 0.00 0.00 55.95 59.74 1b2m s SER 54 Cb -0.10 -2.53 -0.01 0.00 0.21 0.00 0.00 66.02 63.58 1b2m s SER 54 CO 0.28 -2.72 0.97 -2.84 0.41 0.00 0.00 173.24 169.34 1b2m s PRO 55 N -4.75 3.21 0.10 12.44 0.02 -1.26 -4.80 135.00 139.96 1b2m s PRO 55 Ca 0.65 0.37 0.09 0.00 0.02 0.00 0.00 61.00 62.12 1b2m s PRO 55 Cb -0.21 -2.17 -0.04 0.00 0.02 0.00 0.00 34.50 32.11 1b2m s PRO 55 CO 0.57 -0.66 -0.18 0.71 -0.33 0.00 0.00 177.00 177.11 1b2m s TYR 56 N -3.10 2.54 -0.01 6.54 2.02 -1.25 -2.69 117.35 121.39 1b2m s TYR 56 Ca 0.54 -0.26 0.04 0.00 -0.37 0.00 0.00 57.07 57.02 1b2m s TYR 56 Cb -0.11 -1.36 -0.01 0.00 -0.40 0.00 0.00 41.96 40.08 1b2m s TYR 56 CO 0.49 0.36 -0.12 0.71 -1.57 0.00 0.00 175.55 175.42 1b2m s TYR 57 N -1.11 1.14 -0.15 2.71 1.51 0.35 0.14 117.35 121.94 1b2m s TYR 57 Ca 0.17 -0.23 -0.06 0.00 -1.01 0.00 0.00 57.07 55.94 1b2m s TYR 57 Cb -0.11 -0.75 -0.04 0.00 -0.11 0.00 0.00 41.96 40.96 1b2m s TYR 57 CO 0.09 -0.04 0.06 -1.83 -1.11 0.00 0.00 175.55 172.72 1b2m s GLU 58 N -0.22 3.66 -0.03 -0.62 -1.05 -0.36 -2.03 118.70 118.06 1b2m s GLU 58 Ca 0.03 -0.32 0.01 0.00 -0.15 0.00 0.00 54.97 54.54 1b2m s GLU 58 Cb -0.06 -3.11 0.01 0.00 -0.44 0.00 0.00 34.13 30.54 1b2m s GLU 58 CO -0.00 0.46 -0.05 -0.46 0.95 0.00 0.00 175.26 176.16 1b2m s TRP 59 N -0.15 0.63 0.27 4.83 -0.11 -0.51 -3.20 118.94 120.69 1b2m s TRP 59 Ca 0.07 -0.14 -0.29 0.00 1.22 0.00 0.00 56.10 56.95 1b2m s TRP 59 Cb -0.12 -0.52 -0.10 0.00 -1.50 0.00 0.00 33.47 31.23 1b2m s TRP 59 CO 0.01 -0.12 1.31 -2.14 -4.62 0.00 0.00 176.95 171.39 1b2m s PRO 60 N 0.55 4.38 -0.14 5.86 0.02 -1.26 0.16 135.00 144.57 1b2m s PRO 60 Ca -0.07 2.13 0.00 0.00 0.02 0.00 0.00 61.00 63.08 1b2m s PRO 60 Cb -0.10 -3.13 -0.01 0.00 0.02 0.00 0.00 34.50 31.28 1b2m s PRO 60 CO -0.00 -0.20 -0.14 -1.50 -0.33 0.00 0.00 177.00 174.82 1b2m s ILE 61 N -0.54 2.84 -0.14 2.83 2.07 -0.83 -4.48 121.20 122.95 1b2m s ILE 61 Ca 0.53 -0.72 -0.10 0.00 -1.41 0.00 0.00 60.65 58.94 1b2m s ILE 61 Cb -0.38 -2.20 -0.05 0.00 0.13 0.00 0.00 42.46 39.97 1b2m s ILE 61 CO 0.45 0.52 0.20 -0.76 -1.91 0.00 0.00 174.94 173.44 1b2m s LEU 62 N 0.61 4.32 0.49 8.50 1.43 -1.26 -4.46 118.68 128.30 1b2m s LEU 62 Ca -0.08 0.47 0.33 0.00 -1.03 0.00 0.00 54.13 53.82 1b2m s LEU 62 Cb -0.16 -2.20 1.78 0.00 0.03 0.00 0.00 46.19 45.64 1b2m s LEU 62 CO 0.03 0.27 2.01 0.77 0.23 0.00 0.00 176.35 179.66 1b2m h SER 63 N 5.80 0.00 0.47 2.29 4.64 -1.95 -0.72 113.55 124.08 1b2m h SER 63 Ca -0.48 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.84 1b2m h SER 63 Cb 1.19 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.28 1b2m h SER 63 CO 0.67 0.00 -0.18 -1.54 -0.87 0.00 0.00 176.83 174.92 1b2m n SER 64 N -2.66 0.46 0.00 4.97 3.41 -1.26 -4.94 113.62 113.60 1b2m n SER 64 Ca -0.02 -0.38 0.00 0.00 -0.26 0.00 0.00 58.87 58.21 1b2m n SER 64 Cb 0.06 -0.06 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 1b2m n SER 64 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1b2m n GLY 65 N 1.36 2.68 3.82 5.00 0.00 -0.28 -5.01 105.19 112.76 1b2m n GLY 65 Ca 0.11 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.80 1b2m n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1b2m s ASP 66 N -3.40 6.76 0.20 1.61 1.01 -1.26 -4.99 116.67 116.59 1b2m s ASP 66 Ca 0.00 1.73 -0.30 0.00 0.71 0.00 0.00 52.55 54.69 1b2m s ASP 66 Cb 0.00 -2.54 -0.08 0.00 1.01 0.00 0.00 42.92 41.31 1b2m s ASP 66 CO 0.00 -0.49 1.05 -0.69 0.21 0.00 0.00 175.17 175.25 1b2m s VAL 67 N -2.19 3.94 0.21 -1.27 1.01 -1.26 -4.30 120.40 116.55 1b2m s VAL 67 Ca 0.63 1.76 -0.32 0.00 0.00 0.00 0.00 61.98 64.05 1b2m s VAL 67 Cb -0.11 -4.12 -0.13 0.00 0.00 0.00 0.00 36.38 32.01 1b2m s VAL 67 CO 0.17 0.34 1.48 0.00 0.00 0.00 0.00 175.10 177.09 1b2m n TYR 68 N 2.06 2.23 -1.96 5.22 9.36 -1.26 -4.91 117.16 127.91 1b2m n TYR 68 Ca 0.01 0.37 0.03 0.00 3.32 0.00 0.00 57.90 61.63 1b2m n TYR 68 Cb 0.47 -2.50 0.04 0.00 -0.63 0.00 0.00 39.34 36.72 1b2m n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1b2m n SER 69 N 2.61 0.73 0.00 2.98 3.41 -1.26 -5.02 113.62 117.06 1b2m n SER 69 Ca 0.13 -2.30 0.00 0.00 -0.26 0.00 0.00 58.87 56.45 1b2m n SER 69 Cb 0.31 -0.28 0.00 0.00 -0.26 0.00 0.00 64.21 63.97 1b2m n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1b2m n GLY 70 N -0.17 1.95 0.00 5.00 0.00 -1.26 -4.77 105.19 105.94 1b2m n GLY 70 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 1b2m n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1b2m n GLY 71 N -0.08 1.01 3.74 -0.02 0.00 -1.26 -4.24 105.19 104.34 1b2m n GLY 71 Ca 0.00 -1.47 -0.42 0.00 0.00 0.00 0.00 46.02 44.13 1b2m n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1b2m s SER 72 N -1.00 6.55 0.18 1.61 0.15 -1.26 -4.88 113.70 115.06 1b2m s SER 72 Ca 0.00 2.72 0.05 0.00 0.70 0.00 0.00 55.95 59.42 1b2m s SER 72 Cb 0.00 -2.61 0.03 0.00 -1.71 0.00 0.00 66.02 61.72 1b2m s SER 72 CO 0.00 -0.81 1.41 1.55 1.20 0.00 0.00 173.24 176.59 1b2m h PRO 73 N 5.71 0.11 0.00 5.44 0.13 -1.99 -3.50 132.00 137.91 1b2m h PRO 73 Ca -0.45 -0.13 0.00 0.00 -0.87 0.00 0.00 66.00 64.56 1b2m h PRO 73 Cb 1.21 0.04 0.00 0.00 0.13 0.00 0.00 31.00 32.38 1b2m h PRO 73 CO 0.84 0.89 0.00 0.41 -0.23 0.00 0.00 178.00 179.91 1b2m n GLY 74 N 0.84 -2.44 0.03 1.56 0.00 -1.26 -4.61 105.19 99.31 1b2m n GLY 74 Ca -0.02 -1.74 0.11 0.00 0.00 0.00 0.00 46.02 44.37 1b2m n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1b2m n ALA 75 N -0.05 3.44 -2.87 4.61 0.00 -1.26 -4.97 120.51 119.41 1b2m n ALA 75 Ca 0.00 -0.43 -0.34 0.00 0.00 0.00 0.00 53.44 52.66 1b2m n ALA 75 Cb 0.00 -0.93 -0.05 0.00 0.00 0.00 0.00 19.45 18.47 1b2m n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1b2m s ASP 76 N -3.96 6.40 0.04 0.00 1.01 -1.26 -1.08 116.67 117.82 1b2m s ASP 76 Ca 0.02 0.42 -0.00 0.00 0.71 0.00 0.00 52.55 53.70 1b2m s ASP 76 Cb 0.14 -2.03 -0.03 0.00 1.01 0.00 0.00 42.92 42.01 1b2m s ASP 76 CO 0.82 0.28 -0.03 -0.13 0.21 0.00 0.00 175.17 176.32 1b2m s ARG 77 N -1.77 0.46 -0.13 8.23 1.81 -0.34 -1.97 118.95 125.23 1b2m s ARG 77 Ca 0.26 -0.88 -0.02 0.00 -1.72 0.00 0.00 55.73 53.37 1b2m s ARG 77 Cb -0.13 0.11 -0.02 0.00 -0.45 0.00 0.00 34.95 34.47 1b2m s ARG 77 CO 0.16 -0.07 -0.08 0.08 -0.68 0.00 0.00 175.30 174.71 1b2m s VAL 78 N -2.48 3.49 -0.22 3.52 1.01 0.12 -0.99 120.40 124.86 1b2m s VAL 78 Ca -0.06 -0.51 -0.03 0.00 0.00 0.00 0.00 61.98 61.38 1b2m s VAL 78 Cb -0.03 -2.49 -0.00 0.00 0.00 0.00 0.00 36.38 33.86 1b2m s VAL 78 CO -0.05 0.52 -0.05 -0.69 0.00 0.00 0.00 175.10 174.83 1b2m s VAL 79 N 0.23 3.23 0.28 2.92 1.01 0.13 -1.43 120.40 126.77 1b2m s VAL 79 Ca -0.05 -0.61 0.10 0.00 0.00 0.00 0.00 61.98 61.42 1b2m s VAL 79 Cb -0.15 -2.50 -0.05 0.00 0.00 0.00 0.00 36.38 33.69 1b2m s VAL 79 CO 0.04 0.39 -0.15 0.72 0.00 0.00 0.00 175.10 176.10 1b2m s PHE 80 N 1.45 2.16 0.57 5.22 -0.12 -0.86 0.01 117.98 126.40 1b2m s PHE 80 Ca 0.05 -0.46 0.08 0.00 -0.05 0.00 0.00 56.93 56.55 1b2m s PHE 80 Cb -0.15 -1.05 0.08 0.00 -0.63 0.00 0.00 43.02 41.27 1b2m s PHE 80 CO -0.04 0.56 0.65 0.27 -0.05 0.00 0.00 175.22 176.61 1b2m n ASN 81 N -0.61 2.38 -0.16 1.98 0.23 -0.53 -0.50 115.26 118.05 1b2m n ASN 81 Ca -0.06 -2.69 0.28 0.00 -0.53 0.00 0.00 54.58 51.59 1b2m n ASN 81 Cb 0.61 -0.27 0.72 0.00 -2.08 0.00 0.00 39.78 38.76 1b2m n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 1b2m h GLU 82 N 0.00 0.00 -0.47 -3.83 4.57 -1.77 -1.17 114.58 111.90 1b2m h GLU 82 Ca -0.30 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.88 1b2m h GLU 82 Cb 1.26 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.85 1b2m h GLU 82 CO 0.45 0.00 0.00 0.09 -1.18 0.00 0.00 179.01 178.37 1b2m n ASN 83 N -4.26 2.63 -2.57 1.04 5.03 -1.26 -4.93 115.26 110.94 1b2m n ASN 83 Ca 0.18 -1.98 -0.14 0.00 0.87 0.00 0.00 54.58 53.51 1b2m n ASN 83 Cb 0.93 -0.31 0.06 0.00 -1.02 0.00 0.00 39.78 39.43 1b2m n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 1b2m n ASN 84 N 0.94 -3.82 -4.37 6.41 5.15 -0.44 -5.03 115.26 114.10 1b2m n ASN 84 Ca 0.17 -0.38 -0.32 0.00 -0.60 0.00 0.00 54.58 53.45 1b2m n ASN 84 Cb 0.42 -3.52 -0.15 0.00 -0.53 0.00 0.00 39.78 36.00 1b2m n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 1b2m s GLN 85 N -5.50 2.94 0.04 1.20 -0.21 -1.26 -4.93 119.66 111.93 1b2m s GLN 85 Ca 0.24 -0.75 -0.30 0.00 0.02 0.00 0.00 55.36 54.57 1b2m s GLN 85 Cb -0.11 -2.44 -0.06 0.00 1.00 0.00 0.00 33.01 31.41 1b2m s GLN 85 CO 0.48 0.36 1.35 -1.17 -2.12 0.00 0.00 175.29 174.19 1b2m s LEU 86 N -0.06 4.34 -0.20 2.90 2.96 -1.26 -1.46 118.68 125.90 1b2m s LEU 86 Ca -0.04 2.12 0.06 0.00 -0.22 0.00 0.00 54.13 56.06 1b2m s LEU 86 Cb -0.14 -3.57 -0.21 0.00 0.50 0.00 0.00 46.19 42.76 1b2m s LEU 86 CO 0.04 -0.65 0.05 0.00 -1.32 0.00 0.00 176.35 174.48 1b2m n ALA 87 N 4.74 1.37 0.00 5.97 0.00 0.10 -4.78 120.51 127.90 1b2m n ALA 87 Ca 0.12 -1.05 0.00 0.00 0.00 0.00 0.00 53.44 52.51 1b2m n ALA 87 Cb 0.44 -0.30 0.00 0.00 0.00 0.00 0.00 19.45 19.59 1b2m n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1b2m n GLY 88 N 2.00 1.58 3.25 0.00 0.00 -0.94 -4.62 105.19 106.46 1b2m n GLY 88 Ca -0.37 -0.93 -0.34 0.00 0.00 0.00 0.00 46.02 44.38 1b2m n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1b2m s VAL 89 N -2.00 2.76 0.29 1.61 1.01 -1.26 0.21 120.40 123.02 1b2m s VAL 89 Ca 0.00 -0.72 0.06 0.00 0.00 0.00 0.00 61.98 61.32 1b2m s VAL 89 Cb 0.00 -2.20 -0.06 0.00 0.00 0.00 0.00 36.38 34.12 1b2m s VAL 89 CO 0.00 0.49 -0.04 0.27 0.00 0.00 0.00 175.10 175.82 1b2m s ILE 90 N 1.13 1.59 -0.05 2.22 -4.36 -0.16 -1.38 121.20 120.19 1b2m s ILE 90 Ca 0.01 -2.10 -0.17 0.00 -0.26 0.00 0.00 60.65 58.13 1b2m s ILE 90 Cb -0.14 -2.51 0.03 0.00 1.25 0.00 0.00 42.46 41.09 1b2m s ILE 90 CO -0.04 -0.25 0.38 0.28 0.24 0.00 0.00 174.94 175.55 1b2m s THR 91 N -3.05 0.04 0.04 8.37 -1.32 0.43 -1.20 115.64 118.95 1b2m s THR 91 Ca 0.30 -0.31 0.17 0.00 -1.21 0.00 0.00 61.69 60.65 1b2m s THR 91 Cb 0.05 -0.66 0.09 0.00 -1.51 0.00 0.00 72.50 70.47 1b2m s THR 91 CO 0.12 -0.17 1.61 0.45 -2.21 0.00 0.00 174.62 174.42 1b2m h HIS 92 N 4.09 0.00 -2.34 9.09 3.86 -1.32 -1.26 115.15 127.26 1b2m h HIS 92 Ca -0.29 0.00 -0.54 0.00 -1.16 0.00 0.00 60.37 58.38 1b2m h HIS 92 Cb 1.17 0.00 0.01 0.00 1.06 0.00 0.00 27.41 29.66 1b2m h HIS 92 CO 0.48 0.45 1.26 0.99 0.86 0.00 0.00 177.93 181.97 1b2m s THR 93 N -3.32 3.08 0.00 2.45 2.01 -1.26 -1.12 115.64 117.48 1b2m s THR 93 Ca 0.02 0.09 0.00 0.00 0.31 0.00 0.00 61.69 62.11 1b2m s THR 93 Cb 0.10 -3.07 0.00 0.00 0.01 0.00 0.00 72.50 69.54 1b2m s THR 93 CO 0.71 -0.02 0.00 0.61 -0.69 0.00 0.00 174.62 175.24 1b2m n GLY 94 N 4.70 0.66 3.80 4.40 0.00 -1.26 -4.75 105.19 112.74 1b2m n GLY 94 Ca 0.21 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.98 1b2m n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1b2m s ALA 95 N -2.22 3.56 0.23 4.61 0.00 -0.27 -4.98 121.76 122.69 1b2m s ALA 95 Ca 0.00 -1.28 -0.18 0.00 0.00 0.00 0.00 51.96 50.50 1b2m s ALA 95 Cb 0.00 -1.34 -0.08 0.00 0.00 0.00 0.00 23.12 21.70 1b2m s ALA 95 CO 0.00 0.43 0.71 -1.12 0.00 0.00 0.00 175.76 175.78 1b2m s SER 96 N -3.31 6.98 1.09 0.00 0.01 -1.26 -4.83 113.70 112.39 1b2m s SER 96 Ca 0.31 1.36 0.00 0.00 1.31 0.00 0.00 55.95 58.94 1b2m s SER 96 Cb -0.09 -2.40 0.00 0.00 0.21 0.00 0.00 66.02 63.74 1b2m s SER 96 CO 0.24 -0.01 0.00 0.61 0.41 0.00 0.00 173.24 174.49 1b2m n GLY 97 N 0.52 3.28 1.51 3.44 0.00 -1.26 -0.91 105.19 111.78 1b2m n GLY 97 Ca -0.01 0.13 0.10 0.00 0.00 0.00 0.00 46.02 46.24 1b2m n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1b2m n ASN 98 N 4.80 4.46 -4.78 1.61 3.02 -1.26 -4.97 115.26 118.14 1b2m n ASN 98 Ca 0.00 -2.28 -0.29 0.00 -0.03 0.00 0.00 54.58 51.98 1b2m n ASN 98 Cb 0.00 -0.55 0.12 0.00 -0.61 0.00 0.00 39.78 38.74 1b2m n ASN 98 CO 0.00 0.00 0.00 0.20 -2.62 0.00 0.00 177.26 174.84 1b2m s ASN 99 N -0.93 3.74 0.29 6.41 0.01 -0.09 -5.03 114.94 119.34 1b2m s ASN 99 Ca 0.50 1.09 0.06 0.00 -0.71 0.00 0.00 52.86 53.80 1b2m s ASN 99 Cb 0.30 -1.72 -0.06 0.00 0.41 0.00 0.00 41.25 40.18 1b2m s ASN 99 CO 0.28 -2.42 -0.03 -0.36 -1.51 0.00 0.00 177.10 173.06 1b2m s PHE 100 N -3.21 1.93 0.03 2.20 0.08 -1.26 -4.45 117.98 113.29 1b2m s PHE 100 Ca 0.63 -0.78 -0.03 0.00 0.12 0.00 0.00 56.93 56.87 1b2m s PHE 100 Cb -0.15 -1.15 -0.02 0.00 -0.57 0.00 0.00 43.02 41.14 1b2m s PHE 100 CO 0.54 0.19 0.04 0.14 -0.10 0.00 0.00 175.22 176.03 1b2m s VAL 101 N -3.11 0.14 0.34 -0.44 -7.23 -0.48 -4.89 120.40 104.74 1b2m s VAL 101 Ca 0.31 -1.14 -0.26 0.00 -1.81 0.00 0.00 61.98 59.08 1b2m s VAL 101 Cb 0.05 -0.78 -0.10 0.00 0.56 0.00 0.00 36.38 36.11 1b2m s VAL 101 CO 0.12 -0.63 0.99 -1.61 -0.31 0.00 0.00 175.10 173.67 1b2m s GLU 102 N -2.41 4.47 -0.01 4.82 2.02 -1.26 -0.43 118.70 125.90 1b2m s GLU 102 Ca -0.07 1.43 -0.30 0.00 0.02 0.00 0.00 54.97 56.06 1b2m s GLU 102 Cb -0.03 -2.77 -0.03 0.00 0.10 0.00 0.00 34.13 31.40 1b2m s GLU 102 CO -0.04 0.15 0.99 0.00 0.02 0.00 0.00 175.26 176.39