#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cr4 n SER 2 N 0.00 2.52 -4.62 1.61 2.88 -1.26 -4.93 113.62 109.83 2cr4 n SER 2 Ca 0.00 1.08 -0.43 0.00 -1.33 0.00 0.00 58.87 58.19 2cr4 n SER 2 Cb 0.00 -1.51 -0.03 0.00 -0.75 0.00 0.00 64.21 61.92 2cr4 n SER 2 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 2cr4 s SER 3 N -0.61 6.77 0.05 -3.46 0.01 -1.26 -4.87 113.70 110.33 2cr4 s SER 3 Ca 0.63 0.77 0.00 0.00 1.31 0.00 0.00 55.95 58.66 2cr4 s SER 3 Cb -0.49 -2.48 0.00 0.00 0.21 0.00 0.00 66.02 63.26 2cr4 s SER 3 CO 0.56 -0.81 0.00 0.61 0.41 0.00 0.00 173.24 174.01 2cr4 n GLY 4 N 4.16 -1.99 3.06 3.44 0.00 -1.26 -4.78 105.19 107.82 2cr4 n GLY 4 Ca 0.08 -1.46 -0.35 0.00 0.00 0.00 0.00 46.02 44.29 2cr4 n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cr4 s SER 5 N -5.13 5.07 0.33 1.61 1.04 -1.26 -5.05 113.70 110.31 2cr4 s SER 5 Ca 0.00 -2.96 -0.05 0.00 0.48 0.00 0.00 55.95 53.41 2cr4 s SER 5 Cb 0.00 -1.81 0.01 0.00 0.10 0.00 0.00 66.02 64.31 2cr4 s SER 5 CO 0.00 -0.32 0.49 -0.94 0.98 0.00 0.00 173.24 173.45 2cr4 s SER 6 N 0.38 0.64 0.42 7.02 1.04 -1.26 -5.16 113.70 116.78 2cr4 s SER 6 Ca 0.18 -1.36 -0.23 0.00 0.48 0.00 0.00 55.95 55.02 2cr4 s SER 6 Cb -0.21 0.66 -0.09 0.00 0.10 0.00 0.00 66.02 66.49 2cr4 s SER 6 CO -0.03 -1.29 1.04 -0.83 0.98 0.00 0.00 173.24 173.10 2cr4 s GLY 7 N -3.18 2.67 0.97 7.32 0.00 -1.26 -4.99 107.32 108.84 2cr4 s GLY 7 Ca 0.28 0.66 -0.15 0.00 0.00 0.00 0.00 44.72 45.51 2cr4 s GLY 7 CO 0.17 1.06 -0.22 -1.84 0.00 0.00 0.00 173.10 172.27 2cr4 n GLU 8 N -0.30 -0.13 -1.80 2.90 0.00 -1.26 -4.91 120.64 115.14 2cr4 n GLU 8 Ca 0.06 -0.02 -0.25 0.00 0.00 0.00 0.00 57.16 56.96 2cr4 n GLU 8 Cb 0.50 -1.41 0.04 0.00 0.00 0.00 0.00 31.44 30.58 2cr4 n GLU 8 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.13 173.66 2cr4 n ASP 9 N 1.20 5.28 -4.31 -1.84 2.03 -1.26 -4.91 116.55 112.73 2cr4 n ASP 9 Ca 0.02 -3.76 -0.44 0.00 0.52 0.00 0.00 54.79 51.13 2cr4 n ASP 9 Cb 0.55 -0.48 0.00 0.00 -0.72 0.00 0.00 41.12 40.47 2cr4 n ASP 9 CO 0.00 0.00 0.00 -1.22 -1.92 0.00 0.00 177.20 174.06 2cr4 n TYR 10 N -0.78 4.63 -5.06 -0.67 4.01 -1.26 -4.99 117.16 113.05 2cr4 n TYR 10 Ca 0.47 -3.44 -0.32 0.00 -0.16 0.00 0.00 57.90 54.45 2cr4 n TYR 10 Cb 0.91 -1.90 -0.14 0.00 -0.31 0.00 0.00 39.34 37.89 2cr4 n TYR 10 CO 0.00 0.00 0.00 -1.83 -0.46 0.00 0.00 176.86 174.57 2cr4 s GLU 11 N -0.03 2.46 -1.43 -0.72 -1.05 -1.26 -4.61 118.70 112.05 2cr4 s GLU 11 Ca 0.37 -0.79 -0.01 0.00 -0.15 0.00 0.00 54.97 54.39 2cr4 s GLU 11 Cb -0.03 -2.27 0.00 0.00 -0.44 0.00 0.00 34.13 31.39 2cr4 s GLU 11 CO -0.02 0.54 0.10 1.63 0.95 0.00 0.00 175.26 178.46 2cr4 n LYS 12 N 2.52 -1.88 -3.17 -4.83 5.02 -1.26 -4.98 118.16 109.58 2cr4 n LYS 12 Ca -0.17 0.82 -0.38 0.00 -2.02 0.00 0.00 58.31 56.56 2cr4 n LYS 12 Cb 0.52 -5.28 -0.06 0.00 -0.02 0.00 0.00 35.03 30.18 2cr4 n LYS 12 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 2cr4 s VAL 13 N -2.90 4.62 -0.02 -0.18 -7.23 -1.26 -5.01 120.40 108.42 2cr4 s VAL 13 Ca 0.05 1.33 -0.25 0.00 -1.81 0.00 0.00 61.98 61.30 2cr4 s VAL 13 Cb -0.02 -3.95 -0.18 0.00 0.56 0.00 0.00 36.38 32.79 2cr4 s VAL 13 CO 0.06 0.46 1.18 1.55 -0.31 0.00 0.00 175.10 178.04 2cr4 h PRO 14 N 4.21 -0.14 -3.95 4.82 0.13 -1.99 -3.42 132.00 131.67 2cr4 h PRO 14 Ca -0.49 0.01 -0.60 0.00 -0.87 0.00 0.00 66.00 64.06 2cr4 h PRO 14 Cb 1.21 0.03 -0.40 0.00 0.13 0.00 0.00 31.00 31.97 2cr4 h PRO 14 CO 0.65 0.30 -0.76 -0.51 -0.23 0.00 0.00 178.00 177.45 2cr4 s LEU 15 N -9.25 2.73 0.74 1.56 2.01 -1.26 -4.84 118.68 110.38 2cr4 s LEU 15 Ca -0.15 -1.58 -0.12 0.00 0.01 0.00 0.00 54.13 52.30 2cr4 s LEU 15 Cb 0.02 -1.06 0.04 0.00 0.01 0.00 0.00 46.19 45.19 2cr4 s LEU 15 CO 0.60 -0.36 1.10 -2.16 1.01 0.00 0.00 176.35 176.54 2cr4 s PRO 16 N 1.44 2.41 -0.11 1.29 0.04 -1.26 -4.91 135.00 133.90 2cr4 s PRO 16 Ca 0.06 1.23 0.00 0.00 0.04 0.00 0.00 61.00 62.33 2cr4 s PRO 16 Cb -0.18 -1.91 0.12 0.00 0.04 0.00 0.00 34.50 32.57 2cr4 s PRO 16 CO -0.16 -1.53 1.43 0.09 0.04 0.00 0.00 177.00 176.86 2cr4 n ASN 17 N -3.21 3.93 -0.03 6.66 4.13 -1.26 -3.57 115.26 121.91 2cr4 n ASN 17 Ca 0.09 -2.44 -0.04 0.00 1.68 0.00 0.00 54.58 53.88 2cr4 n ASN 17 Cb 0.53 -0.72 -0.04 0.00 -1.54 0.00 0.00 39.78 38.01 2cr4 n ASN 17 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 2cr4 n SER 18 N 0.41 3.50 -0.07 6.41 7.64 -1.26 -4.67 113.62 125.58 2cr4 n SER 18 Ca 0.12 -0.02 -0.09 0.00 1.01 0.00 0.00 58.87 59.89 2cr4 n SER 18 Cb 0.68 0.19 0.07 0.00 -1.01 0.00 0.00 64.21 64.14 2cr4 n SER 18 CO 0.00 0.00 0.00 -0.37 -3.01 0.00 0.00 175.04 171.66 2cr4 h VAL 19 N 0.00 1.28 -2.45 0.44 -1.51 -1.58 -3.41 116.25 109.03 2cr4 h VAL 19 Ca -0.16 -1.48 -0.54 0.00 -1.23 0.00 0.00 66.70 63.29 2cr4 h VAL 19 Cb 1.29 1.38 -0.04 0.00 -2.13 0.00 0.00 31.29 31.80 2cr4 h VAL 19 CO -0.01 0.48 1.27 -0.36 -1.23 0.00 0.00 177.57 177.73 2cr4 s PHE 20 N -4.42 1.84 0.10 5.19 0.40 -1.25 -2.11 117.98 117.74 2cr4 s PHE 20 Ca -0.09 0.69 0.06 0.00 -0.60 0.00 0.00 56.93 56.99 2cr4 s PHE 20 Cb 0.12 -4.15 -0.04 0.00 0.51 0.00 0.00 43.02 39.46 2cr4 s PHE 20 CO 0.84 -2.49 -0.05 0.54 0.70 0.00 0.00 175.22 174.76 2cr4 s VAL 21 N 7.63 3.68 -0.34 -0.44 0.11 -0.47 -5.01 120.40 125.55 2cr4 s VAL 21 Ca 0.70 -1.14 0.04 0.00 -2.93 0.00 0.00 61.98 58.65 2cr4 s VAL 21 Cb -0.16 -2.74 0.47 0.00 -1.53 0.00 0.00 36.38 32.42 2cr4 s VAL 21 CO 0.27 0.11 1.58 -3.20 -3.33 0.00 0.00 175.10 170.54 2cr4 n ASN 22 N 0.62 3.64 -4.53 3.54 4.05 -1.26 -3.57 115.26 117.74 2cr4 n ASN 22 Ca -0.12 -3.02 -0.41 0.00 0.45 0.00 0.00 54.58 51.48 2cr4 n ASN 22 Cb 0.52 -0.72 -0.10 0.00 1.23 0.00 0.00 39.78 40.72 2cr4 n ASN 22 CO 0.00 0.00 0.00 0.28 -3.05 0.00 0.00 177.26 174.49 2cr4 s THR 23 N -2.24 5.22 -0.37 -0.44 -1.32 -1.26 -4.91 115.64 110.32 2cr4 s THR 23 Ca 0.39 -0.09 0.05 0.00 -1.21 0.00 0.00 61.69 60.83 2cr4 s THR 23 Cb 0.32 -3.78 0.56 0.00 -1.51 0.00 0.00 72.50 68.09 2cr4 s THR 23 CO 0.08 -0.07 1.69 0.35 -2.21 0.00 0.00 174.62 174.46 2cr4 n THR 24 N 5.18 2.65 -3.90 5.08 -2.24 -1.26 -3.38 114.28 116.42 2cr4 n THR 24 Ca -0.11 -1.45 -0.30 0.00 -2.27 0.00 0.00 64.05 59.92 2cr4 n THR 24 Cb 0.49 -0.52 -0.15 0.00 -2.10 0.00 0.00 70.33 68.05 2cr4 n THR 24 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 2cr4 s GLU 25 N -2.59 1.20 0.34 -0.78 0.41 -1.26 -4.71 118.70 111.30 2cr4 s GLU 25 Ca 0.45 -1.60 0.13 0.00 -0.41 0.00 0.00 54.97 53.54 2cr4 s GLU 25 Cb 0.37 -2.72 1.05 0.00 -1.78 0.00 0.00 34.13 31.06 2cr4 s GLU 25 CO 0.10 -0.97 1.67 0.66 -0.49 0.00 0.00 175.26 176.22 2cr4 h SER 26 N 7.72 0.49 -0.79 -0.19 4.64 -1.90 0.81 113.55 124.34 2cr4 h SER 26 Ca -0.08 0.19 0.05 0.00 -0.47 0.00 0.00 61.79 61.48 2cr4 h SER 26 Cb 1.01 0.14 -0.05 0.00 -0.31 0.00 0.00 62.40 63.19 2cr4 h SER 26 CO 0.51 -0.12 0.52 0.00 -0.87 0.00 0.00 176.83 176.86 2cr4 h GLU 28 N 0.92 -0.68 -0.93 0.00 4.57 0.23 -2.98 114.58 115.71 2cr4 h GLU 28 Ca 0.32 0.05 0.20 0.00 -1.18 0.00 0.00 59.36 58.75 2cr4 h GLU 28 Cb 0.12 0.16 -0.18 0.00 -0.16 0.00 0.00 28.75 28.69 2cr4 h GLU 28 CO -0.10 -0.38 -0.19 0.28 -1.18 0.00 0.00 179.01 177.44 2cr4 h VAL 29 N -0.97 0.07 -0.82 0.32 2.07 -1.27 0.77 116.25 116.43 2cr4 h VAL 29 Ca -0.07 -0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.53 2cr4 h VAL 29 Cb 0.62 0.07 -0.07 0.00 -1.52 0.00 0.00 31.29 30.39 2cr4 h VAL 29 CO 0.12 0.00 0.48 -0.08 0.02 0.00 0.00 177.57 178.11 2cr4 h GLU 30 N 0.01 0.81 -0.17 1.57 4.22 -1.49 -1.45 114.58 118.07 2cr4 h GLU 30 Ca 0.47 -0.05 -0.04 0.00 0.08 0.00 0.00 59.36 59.82 2cr4 h GLU 30 Cb 0.76 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.82 2cr4 h GLU 30 CO -0.94 0.54 -0.03 -0.09 -2.18 0.00 0.00 179.01 176.31 2cr4 h ARG 31 N 0.84 0.33 0.07 1.92 1.12 0.58 -3.20 114.38 116.04 2cr4 h ARG 31 Ca 0.38 -0.12 0.03 0.00 -1.11 0.00 0.00 59.98 59.15 2cr4 h ARG 31 Cb 0.28 -0.02 -0.05 0.00 -0.01 0.00 0.00 29.97 30.18 2cr4 h ARG 31 CO -0.22 0.58 -0.35 -0.07 -3.11 0.00 0.00 179.97 176.80 2cr4 h LEU 32 N 0.05 -1.04 -0.75 3.80 3.38 -0.32 0.53 115.31 120.95 2cr4 h LEU 32 Ca 0.05 0.12 0.07 0.00 0.09 0.00 0.00 57.88 58.21 2cr4 h LEU 32 Cb 0.45 0.40 -0.09 0.00 0.09 0.00 0.00 40.66 41.52 2cr4 h LEU 32 CO 0.02 -0.43 -0.46 -0.26 0.09 0.00 0.00 178.44 177.40 2cr4 h PHE 33 N -0.55 -1.47 -0.99 1.13 -1.00 -1.32 0.46 116.94 113.20 2cr4 h PHE 33 Ca 0.04 0.10 0.04 0.00 2.81 0.00 0.00 57.97 60.96 2cr4 h PHE 33 Cb 0.61 0.74 -0.06 0.00 3.61 0.00 0.00 35.95 40.85 2cr4 h PHE 33 CO -0.34 -0.30 0.65 0.87 -1.61 0.00 0.00 178.31 177.58 2cr4 h LYS 34 N -0.02 1.21 0.30 1.51 1.57 -1.50 -2.91 116.57 116.72 2cr4 h LYS 34 Ca 0.12 -0.07 -0.01 0.00 -1.87 0.00 0.00 60.65 58.81 2cr4 h LYS 34 Cb 0.33 -0.27 -0.00 0.00 0.08 0.00 0.00 32.23 32.37 2cr4 h LYS 34 CO -0.72 0.80 -0.18 0.00 -0.57 0.00 0.00 179.45 178.79 2cr4 h ALA 35 N 1.41 -1.05 -0.61 3.86 0.00 0.19 -2.18 119.26 120.89 2cr4 h ALA 35 Ca 0.39 -0.09 0.18 0.00 0.00 0.00 0.00 54.91 55.39 2cr4 h ALA 35 Cb 0.01 0.28 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 2cr4 h ALA 35 CO -0.13 -1.03 0.96 0.00 0.00 0.00 0.00 179.25 179.05 2cr4 h THR 36 N -0.45 0.06 -3.81 0.00 1.03 -0.25 -3.40 112.91 106.09 2cr4 h THR 36 Ca -0.04 0.00 -0.52 0.00 -0.01 0.00 0.00 66.41 65.84 2cr4 h THR 36 Cb 0.36 0.18 0.04 0.00 -1.07 0.00 0.00 68.15 67.66 2cr4 h THR 36 CO 0.04 0.00 0.58 -0.55 -0.01 0.00 0.00 175.52 175.58 2cr4 s SER 37 N -3.76 6.97 0.43 0.00 0.15 -0.82 -4.93 113.70 111.75 2cr4 s SER 37 Ca -0.02 2.51 0.22 0.00 0.70 0.00 0.00 55.95 59.36 2cr4 s SER 37 Cb 0.11 -2.64 0.96 0.00 -1.71 0.00 0.00 66.02 62.74 2cr4 s SER 37 CO 0.36 -0.39 1.86 1.55 1.20 0.00 0.00 173.24 177.82 2cr4 h PRO 38 N 3.70 0.00 -0.23 5.44 0.13 -1.84 -2.89 132.00 136.31 2cr4 h PRO 38 Ca -0.48 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 2cr4 h PRO 38 Cb 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 2cr4 h PRO 38 CO 0.67 0.26 0.00 0.54 -0.23 0.00 0.00 178.00 179.24 2cr4 n ARG 39 N -3.56 2.05 -1.12 0.86 1.74 -1.26 -4.96 116.66 110.42 2cr4 n ARG 39 Ca -0.01 -1.73 -0.04 0.00 -0.77 0.00 0.00 57.85 55.30 2cr4 n ARG 39 Cb 0.40 -1.25 -0.02 0.00 -1.02 0.00 0.00 32.46 30.58 2cr4 n ARG 39 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2cr4 n GLY 40 N 0.54 0.68 2.80 -0.13 0.00 -1.09 -5.00 105.19 102.98 2cr4 n GLY 40 Ca 0.10 -0.50 -0.25 0.00 0.00 0.00 0.00 46.02 45.37 2cr4 n GLY 40 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2cr4 s GLU 41 N -1.83 0.85 0.70 1.61 -1.05 -1.25 -4.74 118.70 112.99 2cr4 s GLU 41 Ca 0.00 -0.07 -0.13 0.00 -0.15 0.00 0.00 54.97 54.62 2cr4 s GLU 41 Cb 0.00 -1.30 0.02 0.00 -0.44 0.00 0.00 34.13 32.41 2cr4 s GLU 41 CO 0.00 -0.35 1.10 -1.25 0.95 0.00 0.00 175.26 175.72 2cr4 s PRO 42 N 1.89 2.59 -0.11 -4.83 0.04 -1.26 -4.84 135.00 128.47 2cr4 s PRO 42 Ca 0.04 1.31 -0.11 0.00 0.04 0.00 0.00 61.00 62.28 2cr4 s PRO 42 Cb -0.13 -1.93 -0.05 0.00 0.04 0.00 0.00 34.50 32.43 2cr4 s PRO 42 CO -0.06 -1.40 0.24 -0.65 0.04 0.00 0.00 177.00 175.17 2cr4 s GLN 43 N -4.40 3.86 0.09 4.56 -0.21 -1.26 -5.03 119.66 117.27 2cr4 s GLN 43 Ca 0.65 0.05 -0.37 0.00 0.02 0.00 0.00 55.36 55.71 2cr4 s GLN 43 Cb -0.19 -3.29 -0.17 0.00 1.00 0.00 0.00 33.01 30.36 2cr4 s GLN 43 CO 0.47 0.56 1.24 -3.47 -2.12 0.00 0.00 175.29 171.97 2cr4 n ASP 44 N 2.53 1.19 0.00 5.90 2.03 -1.26 -1.45 116.55 125.49 2cr4 n ASP 44 Ca -0.16 1.13 0.00 0.00 0.52 0.00 0.00 54.79 56.28 2cr4 n ASP 44 Cb 0.53 -1.13 0.00 0.00 -0.72 0.00 0.00 41.12 39.80 2cr4 n ASP 44 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2cr4 n GLY 45 N 2.22 0.32 3.55 0.27 0.00 -1.24 -4.63 105.19 105.68 2cr4 n GLY 45 Ca 0.18 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.76 2cr4 n GLY 45 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 2cr4 n LEU 46 N 0.00 2.80 -4.49 0.99 7.94 -0.53 -3.38 117.00 120.33 2cr4 n LEU 46 Ca 0.00 0.15 -0.24 0.00 -1.11 0.00 0.00 56.01 54.81 2cr4 n LEU 46 Cb 0.00 -1.48 -0.10 0.00 0.53 0.00 0.00 43.42 42.37 2cr4 n LEU 46 CO 0.00 -0.82 -0.45 -0.72 -1.11 0.00 0.00 177.39 174.28 2cr4 s TYR 47 N 8.63 2.33 0.19 1.96 1.13 -0.85 0.14 117.35 130.88 2cr4 s TYR 47 Ca 1.03 -0.36 -0.08 0.00 -1.41 0.00 0.00 57.07 56.25 2cr4 s TYR 47 Cb -0.46 -1.07 0.03 0.00 -1.10 0.00 0.00 41.96 39.36 2cr4 s TYR 47 CO 0.38 0.69 0.43 0.00 -2.51 0.00 0.00 175.55 174.53 2cr4 s ILE 49 N -2.50 -0.06 0.36 0.00 1.01 -0.89 -2.06 121.20 117.05 2cr4 s ILE 49 Ca 0.09 -0.46 0.09 0.00 0.00 0.00 0.00 60.65 60.36 2cr4 s ILE 49 Cb -0.02 -0.78 -0.05 0.00 0.01 0.00 0.00 42.46 41.61 2cr4 s ILE 49 CO 0.06 -0.50 0.05 0.00 0.00 0.00 0.00 174.94 174.55 2cr4 s ARG 50 N 2.11 2.12 0.41 2.79 1.04 -1.22 -1.37 118.95 124.83 2cr4 s ARG 50 Ca 0.05 -1.77 -0.20 0.00 -1.04 0.00 0.00 55.73 52.78 2cr4 s ARG 50 Cb -0.16 -1.94 -0.11 0.00 -2.04 0.00 0.00 34.95 30.70 2cr4 s ARG 50 CO -0.22 0.08 0.92 -0.80 -0.04 0.00 0.00 175.30 175.23 2cr4 s ASN 51 N -3.76 6.91 -0.07 -2.89 0.01 -1.22 -1.58 114.94 112.35 2cr4 s ASN 51 Ca 0.36 1.62 -0.02 0.00 -0.71 0.00 0.00 52.86 54.11 2cr4 s ASN 51 Cb 0.01 -2.51 -0.01 0.00 0.41 0.00 0.00 41.25 39.14 2cr4 s ASN 51 CO 0.20 -0.34 0.11 -1.28 -1.51 0.00 0.00 177.10 174.29 2cr4 h SER 52 N 1.96 -0.07 -2.53 -1.22 0.87 -1.84 -3.36 113.55 107.36 2cr4 h SER 52 Ca -0.49 0.00 0.13 0.00 -1.23 0.00 0.00 61.79 60.21 2cr4 h SER 52 Cb 1.18 0.02 -0.29 0.00 -0.44 0.00 0.00 62.40 62.87 2cr4 h SER 52 CO 0.62 0.32 0.56 -0.94 -0.53 0.00 0.00 176.83 176.86 2cr4 s SER 53 N -4.94 -0.33 -1.30 6.23 1.04 -1.26 -4.70 113.70 108.45 2cr4 s SER 53 Ca -0.01 0.56 -0.07 0.00 0.48 0.00 0.00 55.95 56.91 2cr4 s SER 53 Cb 0.00 0.90 0.01 0.00 0.10 0.00 0.00 66.02 67.03 2cr4 s SER 53 CO 0.04 -0.09 1.12 0.41 0.98 0.00 0.00 173.24 175.70 2cr4 n THR 54 N 2.86 -3.60 -3.69 2.02 -1.04 -1.26 -2.54 114.28 107.03 2cr4 n THR 54 Ca -0.15 -0.11 -0.29 0.00 -2.04 0.00 0.00 64.05 61.46 2cr4 n THR 54 Cb 0.57 -4.17 -0.06 0.00 -1.82 0.00 0.00 70.33 64.85 2cr4 n THR 54 CO 0.00 0.00 0.00 2.29 -0.64 0.00 0.00 175.07 176.72 2cr4 n LYS 55 N -4.73 -0.82 -0.07 -2.82 2.85 -1.26 -4.78 118.16 106.53 2cr4 n LYS 55 Ca -0.06 0.09 -0.10 0.00 -1.05 0.00 0.00 58.31 57.20 2cr4 n LYS 55 Cb 0.58 -3.22 -0.08 0.00 -0.65 0.00 0.00 35.03 31.67 2cr4 n LYS 55 CO 0.00 0.00 0.00 0.77 -0.05 0.00 0.00 177.40 178.12 2cr4 h SER 56 N -0.68 0.00 -1.35 -5.58 0.02 -1.91 -3.50 113.55 100.56 2cr4 h SER 56 Ca -0.43 -0.54 0.00 0.00 -0.84 0.00 0.00 61.79 59.98 2cr4 h SER 56 Cb 0.99 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.53 2cr4 h SER 56 CO 0.62 0.88 0.00 0.61 -1.14 0.00 0.00 176.83 177.80 2cr4 n GLY 57 N 1.64 3.84 3.56 -3.77 0.00 -1.26 -5.07 105.19 104.13 2cr4 n GLY 57 Ca -0.09 -1.45 -0.25 0.00 0.00 0.00 0.00 46.02 44.22 2cr4 n GLY 57 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2cr4 s LYS 58 N -1.28 1.88 -0.24 1.61 -0.14 -1.26 -2.93 119.74 117.39 2cr4 s LYS 58 Ca 0.00 -1.83 -0.03 0.00 -1.36 0.00 0.00 55.97 52.75 2cr4 s LYS 58 Cb 0.00 -1.80 0.13 0.00 -1.68 0.00 0.00 37.83 34.48 2cr4 s LYS 58 CO 0.00 0.19 0.37 0.08 -0.76 0.00 0.00 175.35 175.23 2cr4 s VAL 59 N -2.55 -0.59 -0.15 3.17 1.01 -0.61 -2.81 120.40 117.85 2cr4 s VAL 59 Ca 0.33 -0.06 -0.29 0.00 0.00 0.00 0.00 61.98 61.96 2cr4 s VAL 59 Cb -0.00 -0.80 -0.05 0.00 0.00 0.00 0.00 36.38 35.53 2cr4 s VAL 59 CO 0.17 -0.11 1.97 -0.22 0.00 0.00 0.00 175.10 176.91 2cr4 s LEU 60 N 2.54 3.86 -0.27 3.92 2.96 -0.30 -3.44 118.68 127.96 2cr4 s LEU 60 Ca 0.12 2.03 -0.05 0.00 -0.22 0.00 0.00 54.13 56.00 2cr4 s LEU 60 Cb -0.15 -3.52 0.00 0.00 0.50 0.00 0.00 46.19 43.02 2cr4 s LEU 60 CO -0.15 -1.50 0.03 -0.69 -1.32 0.00 0.00 176.35 172.71 2cr4 s VAL 61 N 6.31 3.68 0.16 1.68 1.01 -0.88 -0.55 120.40 131.81 2cr4 s VAL 61 Ca 0.89 -0.65 0.05 0.00 0.00 0.00 0.00 61.98 62.26 2cr4 s VAL 61 Cb -0.33 -2.83 -0.04 0.00 0.00 0.00 0.00 36.38 33.18 2cr4 s VAL 61 CO 0.35 0.20 0.13 -0.69 0.00 0.00 0.00 175.10 175.09 2cr4 s VAL 62 N 1.48 4.46 -0.15 2.92 1.01 -1.19 -1.18 120.40 127.75 2cr4 s VAL 62 Ca 0.03 -1.07 -0.13 0.00 0.00 0.00 0.00 61.98 60.81 2cr4 s VAL 62 Cb -0.16 -3.26 -0.05 0.00 0.00 0.00 0.00 36.38 32.91 2cr4 s VAL 62 CO 0.00 -0.09 0.28 0.86 0.00 0.00 0.00 175.10 176.15 2cr4 s TRP 63 N -1.72 3.48 -0.46 5.22 -0.11 0.36 -0.35 118.94 125.36 2cr4 s TRP 63 Ca 0.31 0.59 -0.12 0.00 1.22 0.00 0.00 56.10 58.10 2cr4 s TRP 63 Cb -0.10 -2.30 0.09 0.00 -1.50 0.00 0.00 33.47 29.65 2cr4 s TRP 63 CO 0.23 0.29 0.34 0.34 -4.62 0.00 0.00 176.95 173.53 2cr4 s ASP 64 N 0.31 5.86 0.22 5.86 -1.08 0.24 -3.59 116.67 124.49 2cr4 s ASP 64 Ca 0.16 -1.56 0.05 0.00 -0.52 0.00 0.00 52.55 50.68 2cr4 s ASP 64 Cb -0.13 -2.07 0.18 0.00 -1.46 0.00 0.00 42.92 39.44 2cr4 s ASP 64 CO 0.04 -0.63 1.51 -0.08 0.52 0.00 0.00 175.17 176.52 2cr4 h GLU 65 N 8.57 0.18 -0.26 4.34 4.22 -1.93 2.03 114.58 131.73 2cr4 h GLU 65 Ca -0.25 -0.15 -0.06 0.00 0.08 0.00 0.00 59.36 58.98 2cr4 h GLU 65 Cb 1.09 0.03 -0.02 0.00 0.50 0.00 0.00 28.75 30.36 2cr4 h GLU 65 CO 0.84 0.80 -0.08 1.79 -2.18 0.00 0.00 179.01 180.18 2cr4 h THR 66 N 0.13 1.20 -0.02 0.32 1.35 -1.95 -3.07 112.91 110.87 2cr4 h THR 66 Ca -0.02 -0.87 0.00 0.00 -0.55 0.00 0.00 66.41 64.98 2cr4 h THR 66 Cb 1.24 1.10 0.00 0.00 -1.73 0.00 0.00 68.15 68.76 2cr4 h THR 66 CO 0.10 0.28 0.00 -1.20 -0.25 0.00 0.00 175.52 174.46 2cr4 n SER 67 N -4.25 1.55 -4.06 5.36 7.64 -1.18 -5.00 113.62 113.68 2cr4 n SER 67 Ca 0.00 -1.48 -0.29 0.00 1.01 0.00 0.00 58.87 58.11 2cr4 n SER 67 Cb 0.28 -0.01 -0.03 0.00 -1.01 0.00 0.00 64.21 63.44 2cr4 n SER 67 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 2cr4 n ASN 68 N -0.15 -1.24 -3.95 6.43 2.85 0.67 -4.95 115.26 114.92 2cr4 n ASN 68 Ca 0.01 -1.02 -0.09 0.00 -0.11 0.00 0.00 54.58 53.36 2cr4 n ASN 68 Cb 0.14 -2.88 -0.10 0.00 1.24 0.00 0.00 39.78 38.18 2cr4 n ASN 68 CO 0.00 0.00 0.00 -1.59 -2.11 0.00 0.00 177.26 173.56 2cr4 s LYS 69 N -6.73 0.55 0.06 1.20 -2.85 -0.09 -4.93 119.74 106.94 2cr4 s LYS 69 Ca 0.24 -0.75 -0.13 0.00 -1.00 0.00 0.00 55.97 54.34 2cr4 s LYS 69 Cb -0.13 0.21 -0.06 0.00 -2.06 0.00 0.00 37.83 35.79 2cr4 s LYS 69 CO 0.91 -0.13 0.43 0.14 0.10 0.00 0.00 175.35 176.80 2cr4 s VAL 70 N -2.48 5.03 0.36 1.79 -7.23 -1.26 0.83 120.40 117.43 2cr4 s VAL 70 Ca -0.06 0.67 0.07 0.00 -1.81 0.00 0.00 61.98 60.86 2cr4 s VAL 70 Cb -0.02 -3.69 -0.02 0.00 0.56 0.00 0.00 36.38 33.21 2cr4 s VAL 70 CO -0.04 0.40 0.36 -0.13 -0.31 0.00 0.00 175.10 175.38 2cr4 s ARG 71 N -1.58 2.75 -0.09 4.82 1.81 0.53 -4.94 118.95 122.25 2cr4 s ARG 71 Ca 0.30 -1.30 0.03 0.00 -1.72 0.00 0.00 55.73 53.04 2cr4 s ARG 71 Cb -0.15 -2.53 0.01 0.00 -0.45 0.00 0.00 34.95 31.83 2cr4 s ARG 71 CO 0.16 -0.00 -0.16 -0.80 -0.68 0.00 0.00 175.30 173.81 2cr4 s ASN 72 N -4.08 2.32 -0.40 0.23 0.01 -1.26 -3.14 114.94 108.62 2cr4 s ASN 72 Ca 0.44 -0.41 0.01 0.00 -0.71 0.00 0.00 52.86 52.20 2cr4 s ASN 72 Cb -0.06 -1.06 0.13 0.00 0.41 0.00 0.00 41.25 40.66 2cr4 s ASN 72 CO 0.28 0.07 0.20 -0.31 -1.51 0.00 0.00 177.10 175.82 2cr4 s TYR 73 N 0.63 1.92 -0.05 2.20 2.02 0.29 -4.99 117.35 119.37 2cr4 s TYR 73 Ca -0.14 -2.25 -0.37 0.00 -0.37 0.00 0.00 57.07 53.95 2cr4 s TYR 73 Cb -0.16 -1.84 -0.15 0.00 -0.40 0.00 0.00 41.96 39.41 2cr4 s TYR 73 CO 0.04 -0.81 1.64 0.54 -1.57 0.00 0.00 175.55 175.39 2cr4 n ARG 74 N 3.90 1.60 -3.38 -0.62 1.74 -1.26 -1.15 116.66 117.50 2cr4 n ARG 74 Ca 0.06 0.58 -0.45 0.00 -0.77 0.00 0.00 57.85 57.27 2cr4 n ARG 74 Cb 0.37 -2.31 -0.04 0.00 -1.02 0.00 0.00 32.46 29.45 2cr4 n ARG 74 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 2cr4 s ILE 75 N 2.35 5.22 0.98 0.55 1.01 -1.13 -4.37 121.20 125.80 2cr4 s ILE 75 Ca 0.89 -2.25 -0.14 0.00 0.00 0.00 0.00 60.65 59.16 2cr4 s ILE 75 Cb -0.87 -4.28 0.18 0.00 0.01 0.00 0.00 42.46 37.50 2cr4 s ILE 75 CO 0.52 -0.96 1.15 -0.36 0.00 0.00 0.00 174.94 175.29 2cr4 s PHE 76 N 0.56 2.05 -0.32 3.97 0.08 -0.17 -4.52 117.98 119.64 2cr4 s PHE 76 Ca 0.13 0.76 -0.01 0.00 0.12 0.00 0.00 56.93 57.93 2cr4 s PHE 76 Cb -0.17 -3.46 0.10 0.00 -0.57 0.00 0.00 43.02 38.93 2cr4 s PHE 76 CO -0.05 -2.71 0.11 -2.00 -0.10 0.00 0.00 175.22 170.47 2cr4 s GLU 77 N -5.31 0.67 0.02 0.44 2.12 -1.26 -2.77 118.70 112.60 2cr4 s GLU 77 Ca 0.66 -1.06 0.05 0.00 0.36 0.00 0.00 54.97 54.98 2cr4 s GLU 77 Cb -0.13 -1.87 -0.02 0.00 0.26 0.00 0.00 34.13 32.36 2cr4 s GLU 77 CO 0.54 -1.01 -0.15 0.21 -0.54 0.00 0.00 175.26 174.32 2cr4 s LYS 78 N 1.60 1.08 -1.09 4.30 2.20 -0.72 -4.76 119.74 122.35 2cr4 s LYS 78 Ca 0.10 -0.69 -0.06 0.00 -0.36 0.00 0.00 55.97 54.97 2cr4 s LYS 78 Cb -0.18 -1.08 0.05 0.00 -1.51 0.00 0.00 37.83 35.11 2cr4 s LYS 78 CO -0.25 0.28 0.30 -3.47 -0.36 0.00 0.00 175.35 171.85 2cr4 n ASP 79 N 2.20 -3.44 -2.70 1.43 -0.08 -1.26 0.66 116.55 113.36 2cr4 n ASP 79 Ca -0.16 -0.14 -0.21 0.00 -1.51 0.00 0.00 54.79 52.77 2cr4 n ASP 79 Cb 0.55 -2.89 0.03 0.00 2.34 0.00 0.00 41.12 41.14 2cr4 n ASP 79 CO 0.00 0.00 0.00 -1.20 0.12 0.00 0.00 177.20 176.12 2cr4 n SER 80 N -2.07 -5.79 -3.80 1.67 7.64 -1.26 -4.99 113.62 105.02 2cr4 n SER 80 Ca -0.05 -0.22 -0.13 0.00 1.01 0.00 0.00 58.87 59.48 2cr4 n SER 80 Cb 0.56 -4.65 -0.13 0.00 -1.01 0.00 0.00 64.21 58.97 2cr4 n SER 80 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 2cr4 s LYS 81 N -5.50 0.12 0.16 1.43 1.02 0.21 -4.70 119.74 112.48 2cr4 s LYS 81 Ca 0.23 0.24 -0.30 0.00 0.02 0.00 0.00 55.97 56.16 2cr4 s LYS 81 Cb -0.10 -0.02 -0.07 0.00 -0.52 0.00 0.00 37.83 37.12 2cr4 s LYS 81 CO 0.29 -0.07 1.07 -0.06 -0.92 0.00 0.00 175.35 175.65 2cr4 s PHE 82 N 0.46 3.65 0.17 3.18 0.08 -0.78 -1.75 117.98 122.99 2cr4 s PHE 82 Ca -0.03 1.65 -0.07 0.00 0.12 0.00 0.00 56.93 58.59 2cr4 s PHE 82 Cb -0.05 -3.22 -0.02 0.00 -0.57 0.00 0.00 43.02 39.17 2cr4 s PHE 82 CO -0.02 -0.40 0.26 1.52 -0.10 0.00 0.00 175.22 176.48 2cr4 s TYR 83 N -0.16 0.56 0.00 0.36 -0.85 -1.11 -0.33 117.35 115.82 2cr4 s TYR 83 Ca 0.49 -0.90 0.00 0.00 -0.52 0.00 0.00 57.07 56.14 2cr4 s TYR 83 Cb -0.28 -0.15 0.00 0.00 0.38 0.00 0.00 41.96 41.91 2cr4 s TYR 83 CO 0.33 -0.72 0.00 1.28 -1.52 0.00 0.00 175.55 174.93 2cr4 n LEU 84 N -0.23 0.00 -0.10 -3.49 4.77 -1.26 -1.00 117.00 115.70 2cr4 n LEU 84 Ca -0.05 0.00 -0.16 0.00 -0.03 0.00 0.00 56.01 55.77 2cr4 n LEU 84 Cb 0.63 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.63 2cr4 n LEU 84 CO 0.26 0.00 -1.18 -1.84 -1.33 0.00 0.00 177.39 173.30 2cr4 n GLU 85 N -1.38 0.49 0.00 3.23 0.00 -1.26 -4.94 120.64 116.79 2cr4 n GLU 85 Ca 0.00 0.13 0.00 0.00 0.00 0.00 0.00 57.16 57.29 2cr4 n GLU 85 Cb 0.16 -1.37 0.00 0.00 0.00 0.00 0.00 31.44 30.22 2cr4 n GLU 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 2cr4 n GLY 86 N 2.34 3.79 0.08 -1.84 0.00 -1.26 -4.89 105.19 103.41 2cr4 n GLY 86 Ca -0.37 -0.88 -0.06 0.00 0.00 0.00 0.00 46.02 44.71 2cr4 n GLY 86 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2cr4 h GLU 87 N 0.00 0.00 -4.21 1.61 4.57 -2.00 -3.43 114.58 111.12 2cr4 h GLU 87 Ca 0.00 0.00 -0.74 0.00 -1.18 0.00 0.00 59.36 57.44 2cr4 h GLU 87 Cb 0.00 0.00 -0.27 0.00 -0.16 0.00 0.00 28.75 28.32 2cr4 h GLU 87 CO 0.00 0.57 -0.32 0.08 -1.18 0.00 0.00 179.01 178.16 2cr4 s VAL 88 N -2.72 4.66 0.41 0.32 1.01 -1.26 -5.06 120.40 117.76 2cr4 s VAL 88 Ca -0.02 -1.63 0.02 0.00 0.00 0.00 0.00 61.98 60.35 2cr4 s VAL 88 Cb 0.09 -4.02 0.02 0.00 0.00 0.00 0.00 36.38 32.47 2cr4 s VAL 88 CO 0.81 -0.80 0.21 0.18 0.00 0.00 0.00 175.10 175.50 2cr4 n LEU 89 N 5.06 0.00 -3.62 3.92 4.32 -1.26 -4.08 117.00 121.34 2cr4 n LEU 89 Ca -0.11 -2.25 -0.13 0.00 -0.02 0.00 0.00 56.01 53.50 2cr4 n LEU 89 Cb 0.41 0.07 -0.12 0.00 -1.62 0.00 0.00 43.42 42.16 2cr4 n LEU 89 CO 0.48 -0.45 -0.10 -0.36 -1.22 0.00 0.00 177.39 175.73 2cr4 s PHE 90 N -2.17 -0.51 0.51 -1.77 0.08 0.55 -4.93 117.98 109.74 2cr4 s PHE 90 Ca 0.16 1.00 0.33 0.00 0.12 0.00 0.00 56.93 58.54 2cr4 s PHE 90 Cb -0.01 0.00 1.14 0.00 -0.57 0.00 0.00 43.02 43.59 2cr4 s PHE 90 CO 0.10 -0.43 1.25 1.33 -0.10 0.00 0.00 175.22 177.37 2cr4 n VAL 91 N 5.36 0.00 -3.50 -0.44 0.24 -1.26 -1.86 118.33 116.86 2cr4 n VAL 91 Ca -0.06 1.20 -0.14 0.00 -2.04 0.00 0.00 64.34 63.30 2cr4 n VAL 91 Cb 0.50 -2.07 -0.04 0.00 -1.47 0.00 0.00 33.84 30.75 2cr4 n VAL 91 CO 0.00 0.00 0.00 -0.94 -2.14 0.00 0.00 176.83 173.75 2cr4 s SER 92 N -3.62 -0.54 0.33 -1.34 1.04 -1.26 -4.69 113.70 103.61 2cr4 s SER 92 Ca -0.03 0.36 0.11 0.00 0.48 0.00 0.00 55.95 56.87 2cr4 s SER 92 Cb 0.18 0.49 0.98 0.00 0.10 0.00 0.00 66.02 67.76 2cr4 s SER 92 CO 0.59 -0.66 1.67 0.58 0.98 0.00 0.00 173.24 176.41 2cr4 h VAL 93 N 2.51 0.35 -0.03 5.02 2.07 -1.94 -2.17 116.25 122.06 2cr4 h VAL 93 Ca -0.26 -0.12 0.01 0.00 0.82 0.00 0.00 66.70 67.14 2cr4 h VAL 93 Cb 1.20 -0.04 -0.02 0.00 -1.52 0.00 0.00 31.29 30.92 2cr4 h VAL 93 CO 0.36 0.06 -0.17 1.23 0.02 0.00 0.00 177.57 179.07 2cr4 h GLY 94 N 0.36 -1.37 -0.42 2.17 0.00 -1.94 -0.24 103.07 101.62 2cr4 h GLY 94 Ca 0.68 0.65 0.23 0.00 0.00 0.00 0.00 47.33 48.90 2cr4 h GLY 94 CO -0.59 -0.46 0.25 0.23 0.00 0.00 0.00 176.54 175.98 2cr4 h SER 95 N -0.20 0.04 0.01 0.19 0.87 -1.77 0.62 113.55 113.31 2cr4 h SER 95 Ca 0.01 0.19 0.02 0.00 -1.23 0.00 0.00 61.79 60.78 2cr4 h SER 95 Cb 0.22 0.25 -0.03 0.00 -0.44 0.00 0.00 62.40 62.40 2cr4 h SER 95 CO -0.13 -0.14 -0.15 -0.03 -0.53 0.00 0.00 176.83 175.85 2cr4 h MET 96 N 0.23 -0.25 -0.64 2.24 4.05 -1.16 0.11 114.93 119.51 2cr4 h MET 96 Ca 0.55 0.02 0.07 0.00 -0.28 0.00 0.00 59.70 60.06 2cr4 h MET 96 Cb 1.11 0.06 -0.06 0.00 -0.80 0.00 0.00 31.60 31.91 2cr4 h MET 96 CO -0.64 -0.17 0.31 0.28 0.23 0.00 0.00 176.91 176.93 2cr4 h VAL 97 N -0.26 0.88 -0.23 -5.77 2.07 0.84 0.56 116.25 114.35 2cr4 h VAL 97 Ca 0.05 -0.19 -0.07 0.00 0.82 0.00 0.00 66.70 67.30 2cr4 h VAL 97 Cb 0.32 0.27 -0.01 0.00 -1.52 0.00 0.00 31.29 30.35 2cr4 h VAL 97 CO -0.14 0.10 -0.16 -0.33 0.02 0.00 0.00 177.57 177.06 2cr4 h GLU 98 N 0.56 0.39 -0.07 1.57 5.08 -0.81 -0.75 114.58 120.56 2cr4 h GLU 98 Ca 0.30 -0.11 -0.03 0.00 -1.00 0.00 0.00 59.36 58.52 2cr4 h GLU 98 Cb 0.28 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.48 2cr4 h GLU 98 CO -0.23 0.55 -0.07 1.25 -1.00 0.00 0.00 179.01 179.51 2cr4 h HIS 99 N 0.36 0.21 -0.19 4.33 2.76 0.52 -3.18 115.15 119.97 2cr4 h HIS 99 Ca 0.07 -0.06 -0.07 0.00 -2.20 0.00 0.00 60.37 58.10 2cr4 h HIS 99 Cb 0.50 -0.04 -0.01 0.00 1.55 0.00 0.00 27.41 29.41 2cr4 h HIS 99 CO 0.01 0.62 -0.20 1.88 -1.30 0.00 0.00 177.93 178.95 2cr4 h TYR 100 N -0.27 0.35 -1.67 5.26 0.05 -0.84 -2.43 116.97 117.42 2cr4 h TYR 100 Ca 0.01 -0.06 0.48 0.00 0.05 0.00 0.00 58.73 59.22 2cr4 h TYR 100 Cb 0.59 -0.09 -0.07 0.00 1.01 0.00 0.00 36.73 38.17 2cr4 h TYR 100 CO 0.09 0.51 1.31 0.72 -1.05 0.00 0.00 178.16 179.74 2cr4 n HIS 101 N -4.19 0.00 -0.02 4.88 8.25 -0.30 0.04 115.22 123.89 2cr4 n HIS 101 Ca -0.00 0.00 -0.01 0.00 -0.26 0.00 0.00 57.72 57.44 2cr4 n HIS 101 Cb 0.34 -0.42 -0.04 0.00 1.12 0.00 0.00 29.99 30.99 2cr4 n HIS 101 CO 0.00 0.00 0.00 0.25 0.64 0.00 0.00 176.34 177.23 2cr4 n THR 102 N -3.66 0.26 -3.39 1.59 -2.24 -1.11 -4.81 114.28 100.93 2cr4 n THR 102 Ca 0.38 -0.18 -0.45 0.00 -2.27 0.00 0.00 64.05 61.52 2cr4 n THR 102 Cb 1.81 -0.66 -0.04 0.00 -2.10 0.00 0.00 70.33 69.35 2cr4 n THR 102 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 2cr4 s HIS 103 N -2.15 3.63 0.32 4.78 4.02 0.11 -5.05 115.29 120.95 2cr4 s HIS 103 Ca -0.02 -1.99 -0.22 0.00 1.02 0.00 0.00 55.06 53.85 2cr4 s HIS 103 Cb 0.02 -3.72 -0.15 0.00 -1.02 0.00 0.00 32.58 27.71 2cr4 s HIS 103 CO 0.19 -0.97 0.21 1.55 1.02 0.00 0.00 174.74 176.74 2cr4 n VAL 104 N 4.13 1.02 -1.65 -0.90 3.14 -1.24 -4.40 118.33 118.43 2cr4 n VAL 104 Ca 0.08 -0.47 -0.32 0.00 -2.96 0.00 0.00 64.34 60.66 2cr4 n VAL 104 Cb 0.44 0.00 0.06 0.00 -1.06 0.00 0.00 33.84 33.28 2cr4 n VAL 104 CO 0.00 0.00 0.00 -0.76 -6.46 0.00 0.00 176.83 169.61 2cr4 s LEU 105 N 3.72 3.30 0.74 6.55 1.43 -0.70 -4.97 118.68 128.75 2cr4 s LEU 105 Ca 0.58 1.92 -0.12 0.00 -1.03 0.00 0.00 54.13 55.48 2cr4 s LEU 105 Cb -0.69 -4.54 0.04 0.00 0.03 0.00 0.00 46.19 41.03 2cr4 s LEU 105 CO 0.57 -1.69 1.10 -2.16 0.23 0.00 0.00 176.35 174.40 2cr4 s PRO 106 N -4.34 2.39 -0.51 1.29 0.04 -1.26 -3.78 135.00 128.83 2cr4 s PRO 106 Ca 0.65 1.23 0.00 0.00 0.04 0.00 0.00 61.00 62.91 2cr4 s PRO 106 Cb -0.19 -1.91 0.00 0.00 0.04 0.00 0.00 34.50 32.44 2cr4 s PRO 106 CO 0.45 -1.55 0.00 0.45 0.04 0.00 0.00 177.00 176.39 2cr4 n SER 107 N -3.25 -2.94 -2.06 6.66 2.88 -1.26 -4.99 113.62 108.65 2cr4 n SER 107 Ca 0.09 0.06 -0.06 0.00 -1.33 0.00 0.00 58.87 57.64 2cr4 n SER 107 Cb 0.53 -1.62 0.01 0.00 -0.75 0.00 0.00 64.21 62.38 2cr4 n SER 107 CO 0.00 0.00 0.00 1.57 -1.23 0.00 0.00 175.04 175.38 2cr4 n HIS 108 N -3.43 -1.61 -0.02 0.66 -0.00 -1.25 -5.10 115.22 104.46 2cr4 n HIS 108 Ca -0.06 -1.15 -0.06 0.00 -0.00 0.00 0.00 57.72 56.45 2cr4 n HIS 108 Cb 0.36 0.49 -0.02 0.00 -0.00 0.00 0.00 29.99 30.82 2cr4 n HIS 108 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 2cr4 n GLN 109 N -0.32 0.22 -2.91 1.57 10.64 -1.26 -4.89 117.38 120.44 2cr4 n GLN 109 Ca -0.04 0.09 -0.17 0.00 -1.83 0.00 0.00 57.00 55.05 2cr4 n GLN 109 Cb 0.34 -0.89 -0.01 0.00 -0.86 0.00 0.00 30.24 28.83 2cr4 n GLN 109 CO 0.00 0.00 0.00 0.43 -1.83 0.00 0.00 177.06 175.66 2cr4 n SER 110 N -3.79 1.97 -4.21 2.61 7.64 -1.26 -4.91 113.62 111.67 2cr4 n SER 110 Ca -0.10 -3.09 -0.40 0.00 1.01 0.00 0.00 58.87 56.29 2cr4 n SER 110 Cb 0.33 -0.57 -0.09 0.00 -1.01 0.00 0.00 64.21 62.88 2cr4 n SER 110 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 2cr4 s LEU 111 N -2.92 5.53 0.40 -3.43 2.96 -1.26 -5.05 118.68 114.90 2cr4 s LEU 111 Ca 0.38 -1.86 0.08 0.00 -0.22 0.00 0.00 54.13 52.51 2cr4 s LEU 111 Cb 0.38 -1.98 -0.07 0.00 0.50 0.00 0.00 46.19 45.03 2cr4 s LEU 111 CO -0.06 -0.64 0.06 -0.76 -1.32 0.00 0.00 176.35 173.63 2cr4 s LEU 112 N 1.34 2.97 -0.72 -0.68 1.43 -1.26 -1.73 118.68 120.03 2cr4 s LEU 112 Ca 0.06 -1.20 -0.20 0.00 -1.03 0.00 0.00 54.13 51.75 2cr4 s LEU 112 Cb -0.25 -1.16 0.10 0.00 0.03 0.00 0.00 46.19 44.90 2cr4 s LEU 112 CO -0.01 -0.43 0.94 -0.76 0.23 0.00 0.00 176.35 176.32 2cr4 s LEU 113 N -3.77 4.87 -0.13 1.79 1.43 -1.26 -4.52 118.68 117.09 2cr4 s LEU 113 Ca 0.37 -1.43 -0.08 0.00 -1.03 0.00 0.00 54.13 51.96 2cr4 s LEU 113 Cb 0.06 -2.38 -0.03 0.00 0.03 0.00 0.00 46.19 43.87 2cr4 s LEU 113 CO 0.20 -1.24 -0.15 0.03 0.23 0.00 0.00 176.35 175.42 2cr4 h ARG 114 N 9.23 0.00 -4.79 1.70 3.08 -1.85 -3.44 114.38 118.31 2cr4 h ARG 114 Ca -0.16 0.00 -0.54 0.00 0.07 0.00 0.00 59.98 59.35 2cr4 h ARG 114 Cb 1.06 0.00 -0.33 0.00 0.08 0.00 0.00 29.97 30.78 2cr4 h ARG 114 CO 1.13 0.00 -0.83 -1.01 -1.07 0.00 0.00 179.97 178.20 2cr4 s HIS 115 N -2.12 1.64 1.19 3.04 3.76 -1.23 -5.04 115.29 116.53 2cr4 s HIS 115 Ca -0.12 -0.59 -0.19 0.00 -0.15 0.00 0.00 55.06 54.01 2cr4 s HIS 115 Cb 0.02 -1.16 0.28 0.00 1.11 0.00 0.00 32.58 32.83 2cr4 s HIS 115 CO 0.18 -0.27 1.11 -1.25 -0.85 0.00 0.00 174.74 173.66 2cr4 s PRO 116 N 0.50 -1.11 0.12 8.40 0.04 -1.26 -2.00 135.00 139.69 2cr4 s PRO 116 Ca -0.13 -0.02 -0.04 0.00 0.04 0.00 0.00 61.00 60.86 2cr4 s PRO 116 Cb -0.15 -1.61 -0.05 0.00 0.04 0.00 0.00 34.50 32.73 2cr4 s PRO 116 CO 0.04 -3.64 0.34 -0.47 0.04 0.00 0.00 177.00 173.30 2cr4 s TYR 117 N -3.00 3.48 0.00 0.56 5.04 0.42 -4.41 117.35 119.44 2cr4 s TYR 117 Ca 0.70 0.48 0.00 0.00 -2.44 0.00 0.00 57.07 55.82 2cr4 s TYR 117 Cb -0.11 -1.95 0.00 0.00 0.35 0.00 0.00 41.96 40.26 2cr4 s TYR 117 CO 0.56 0.47 0.00 0.41 -1.34 0.00 0.00 175.55 175.65 2cr4 n GLY 118 N 0.13 1.07 3.04 8.97 0.00 -1.26 -2.87 105.19 114.26 2cr4 n GLY 118 Ca -0.03 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.63 2cr4 n GLY 118 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 2cr4 n TYR 119 N 0.00 -4.08 -4.46 1.61 9.36 -1.26 -4.97 117.16 113.36 2cr4 n TYR 119 Ca 0.00 0.13 -0.32 0.00 3.32 0.00 0.00 57.90 61.03 2cr4 n TYR 119 Cb 0.00 -1.45 -0.16 0.00 -0.63 0.00 0.00 39.34 37.10 2cr4 n TYR 119 CO 0.00 0.00 0.00 -0.08 0.22 0.00 0.00 176.86 177.00 2cr4 s THR 120 N -2.03 1.93 0.06 2.97 -1.32 -1.26 -5.05 115.64 110.94 2cr4 s THR 120 Ca 0.41 -0.89 0.09 0.00 -1.21 0.00 0.00 61.69 60.09 2cr4 s THR 120 Cb -0.12 -1.73 -0.03 0.00 -1.51 0.00 0.00 72.50 69.11 2cr4 s THR 120 CO 0.78 0.52 -0.24 -0.94 -2.21 0.00 0.00 174.62 172.53 2cr4 s SER 121 N 1.01 2.88 -0.32 8.08 1.04 -1.26 -5.07 113.70 120.05 2cr4 s SER 121 Ca -0.03 -0.60 -0.42 0.00 0.48 0.00 0.00 55.95 55.38 2cr4 s SER 121 Cb -0.15 -0.23 -0.19 0.00 0.10 0.00 0.00 66.02 65.55 2cr4 s SER 121 CO -0.05 0.19 1.35 0.61 0.98 0.00 0.00 173.24 176.32 2cr4 n GLY 122 N 1.60 0.04 3.77 7.32 0.00 -1.26 -4.88 105.19 111.78 2cr4 n GLY 122 Ca -0.17 0.87 -0.31 0.00 0.00 0.00 0.00 46.02 46.41 2cr4 n GLY 122 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2cr4 s PRO 123 N 1.95 2.39 0.24 1.61 0.04 -1.26 -5.01 135.00 134.96 2cr4 s PRO 123 Ca 0.94 1.22 -0.30 0.00 0.04 0.00 0.00 61.00 62.91 2cr4 s PRO 123 Cb -1.34 -1.91 -0.09 0.00 0.04 0.00 0.00 34.50 31.20 2cr4 s PRO 123 CO 0.70 -1.55 0.99 -1.54 0.04 0.00 0.00 177.00 175.64 2cr4 s SER 124 N -3.19 7.52 0.17 6.66 1.04 -1.26 -5.03 113.70 119.60 2cr4 s SER 124 Ca 0.63 2.04 -0.24 0.00 0.48 0.00 0.00 55.95 58.85 2cr4 s SER 124 Cb -0.18 -2.61 -0.08 0.00 0.10 0.00 0.00 66.02 63.25 2cr4 s SER 124 CO 0.52 0.05 0.75 -0.94 0.98 0.00 0.00 173.24 174.60 2cr4 s SER 125 N -0.98 7.31 0.00 7.02 1.04 -1.26 -5.28 113.70 121.55 2cr4 s SER 125 Ca 0.43 1.58 0.03 0.00 0.48 0.00 0.00 55.95 58.46 2cr4 s SER 125 Cb -0.28 -2.48 0.02 0.00 0.10 0.00 0.00 66.02 63.39 2cr4 s SER 125 CO 0.35 0.19 0.58 0.61 0.98 0.00 0.00 173.24 175.95