FMO DATABASE

FMODB ID: Q133Y

Calculation Name: 5IG9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IG9

Chain ID: A

ChEMBL ID:

UniProt ID: B2G3C8

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4744803.53764
FMO2-HF: Nuclear repulsion	4615960.729713
FMO2-HF: Total energy	-128842.807927
FMO2-MP2: Total energy	-129219.268749

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-46.218	-46.883	41.997	-18.407	-22.924	-0.063

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.071 / q_NPA : -0.029

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LEU	0	-0.003	0.000	3.125	-1.778	0.250	0.149	-0.904	-1.273	-0.004
4	A	5	ILE	0	0.022	0.010	4.586	0.857	0.921	-0.001	-0.007	-0.056	0.000
5	A	6	VAL	0	-0.020	-0.001	7.575	0.059	0.059	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.063	0.026	10.572	0.184	0.184	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.026	0.007	13.141	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.008	-0.027	15.597	0.048	0.048	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.900	0.951	16.902	0.179	0.179	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.751	-0.839	15.756	-0.247	-0.247	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.036	0.044	18.046	0.026	0.026	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.849	-0.955	17.338	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.004	-0.027	16.325	0.040	0.040	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.054	-0.016	11.062	0.011	0.011	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.033	-0.024	12.213	0.039	0.039	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.041	0.019	13.560	0.082	0.082	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.028	0.023	10.041	0.073	0.073	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.044	-0.012	7.971	0.120	0.120	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.816	0.905	9.213	-0.263	-0.263	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.060	0.040	11.892	0.113	0.113	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.021	-0.017	5.582	0.120	0.120	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.858	-0.929	7.772	1.055	1.055	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.055	-0.022	9.097	0.098	0.098	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.047	-0.009	9.810	-0.079	-0.079	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.021	0.004	9.556	0.113	0.113	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.893	0.953	2.605	-11.269	-10.178	1.505	-0.920	-1.676	0.011
27	A	28	LYS	1	0.899	0.948	2.195	-9.900	-11.620	8.295	-1.906	-4.669	0.020
28	A	29	ALA	0	0.038	0.000	2.776	-3.077	-0.323	1.145	-1.900	-1.999	-0.020
29	A	30	PHE	0	0.012	0.013	2.931	-0.260	0.508	0.302	-0.080	-0.989	-0.002
30	A	31	ARG	1	0.871	0.919	4.167	-0.138	-0.102	0.000	0.000	-0.036	0.000
31	A	32	PHE	0	0.019	0.003	7.634	0.058	0.058	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.790	-0.884	9.379	-0.390	-0.390	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.006	-0.040	13.091	0.045	0.045	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.738	-0.838	14.970	-0.333	-0.333	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.682	0.797	13.519	0.422	0.422	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.002	0.042	15.299	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.047	-0.002	17.338	0.020	0.020	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.029	-0.029	19.375	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.843	-0.919	17.566	-0.263	-0.263	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.035	-0.014	12.197	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.857	0.929	14.200	0.433	0.433	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.018	0.007	12.378	-0.117	-0.117	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.848	-0.874	13.510	-0.575	-0.575	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.007	-0.022	13.048	-0.200	-0.200	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.051	-0.057	14.798	0.174	0.174	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.032	0.014	16.177	-0.075	-0.075	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.002	-0.006	18.812	0.073	0.073	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.015	-0.001	18.618	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.028	-0.011	18.486	0.045	0.045	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.930	0.967	15.549	0.549	0.549	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.042	0.022	11.729	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.007	0.004	11.702	0.099	0.099	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.030	-0.016	9.337	-0.353	-0.353	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.022	0.017	7.593	0.218	0.218	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.031	-0.036	8.860	0.032	0.032	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.821	-0.881	10.583	-0.438	-0.438	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.033	0.022	12.026	0.076	0.076	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.946	-0.973	12.553	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.001	0.010	7.961	0.118	0.118	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.929	0.953	7.595	0.284	0.284	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.006	0.012	2.400	-0.231	0.052	1.392	-0.321	-1.355	-0.002
62	A	63	GLU	-1	-0.791	-0.894	5.543	-1.354	-1.354	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.003	-0.020	5.029	-1.915	-1.870	-0.001	0.000	-0.043	0.000
64	A	65	LYS	1	0.829	0.912	6.642	1.222	1.222	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.911	-0.947	2.115	-1.240	0.293	0.800	-0.903	-1.430	-0.003
66	A	67	VAL	0	-0.035	-0.007	1.833	-17.393	-21.195	16.768	-7.485	-5.480	-0.073
67	A	68	SER	0	-0.044	-0.046	1.953	-2.267	-6.288	11.636	-3.938	-3.677	0.010
68	A	69	ALA	0	0.025	0.016	3.811	0.566	0.842	0.007	-0.043	-0.241	0.000
69	A	70	VAL	0	-0.013	0.002	5.819	-1.825	-1.825	0.000	0.000	0.000	0.000
70	A	71	TRP	0	0.051	0.017	8.204	0.481	0.481	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.019	-0.016	10.177	-0.094	-0.094	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.814	0.874	12.442	0.359	0.359	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.681	0.810	14.041	0.347	0.347	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.009	0.005	14.913	-0.084	-0.084	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.892	0.943	17.184	0.337	0.337	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.041	-0.005	15.291	0.037	0.037	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.096	0.062	19.077	0.034	0.034	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.007	-0.013	20.916	0.031	0.031	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.819	0.921	20.025	0.287	0.287	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.002	0.009	23.055	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.008	0.001	25.241	0.014	0.014	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.846	-0.922	28.459	-0.151	-0.151	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.039	-0.007	31.248	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.082	-0.028	27.550	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.779	-0.903	32.594	-0.160	-0.160	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.018	0.013	33.111	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.003	-0.005	33.317	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.030	-0.029	31.486	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.859	0.928	26.438	0.203	0.203	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.878	-0.946	28.145	-0.241	-0.241	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.041	-0.016	28.559	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.033	0.012	24.642	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.014	0.011	23.762	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.919	0.961	23.416	0.258	0.258	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.880	-0.934	23.496	-0.415	-0.415	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.042	-0.017	19.843	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.965	0.974	19.095	0.313	0.313	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.048	-0.032	19.441	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.012	0.012	18.364	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.017	-0.014	13.364	-0.102	-0.102	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.780	0.859	14.773	0.368	0.368	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.027	0.025	16.540	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.013	0.012	10.108	-0.064	-0.064	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.023	-0.025	11.257	-0.155	-0.155	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.024	-0.016	12.741	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.029	-0.019	13.958	0.113	0.113	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.055	-0.007	7.606	-0.067	-0.067	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.002	0.015	9.749	0.144	0.144	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.027	0.009	7.750	-0.314	-0.314	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.002	0.006	8.281	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.045	-0.034	9.315	-0.196	-0.196	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.009	0.033	11.935	0.150	0.150	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.724	-0.885	13.754	-0.240	-0.240	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.006	-0.013	15.477	-0.097	-0.097	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.040	0.019	15.450	0.063	0.063	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.013	-0.003	18.272	0.054	0.054	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.924	0.972	19.721	0.252	0.252	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.053	0.025	18.318	0.034	0.034	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.835	-0.898	21.379	-0.367	-0.367	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.042	-0.018	23.703	0.016	0.016	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.045	0.016	24.244	0.023	0.023	0.000	0.000	0.000	0.000
122	A	123	ASN	0	-0.019	-0.005	22.818	0.031	0.031	0.000	0.000	0.000	0.000
123	A	124	HIS	0	-0.036	0.006	26.759	0.019	0.019	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.923	0.935	29.514	0.138	0.138	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.013	0.010	32.159	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.016	-0.009	30.670	0.008	0.008	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.018	-0.016	28.095	0.021	0.021	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.027	0.022	32.205	0.009	0.009	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.014	-0.006	35.726	0.007	0.007	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.019	0.008	31.524	0.007	0.007	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.041	0.018	33.802	0.008	0.008	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.966	0.987	35.149	0.052	0.052	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.086	-0.046	36.723	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.024	0.005	32.273	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.015	0.003	36.876	0.008	0.008	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.031	-0.010	34.006	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.002	-0.004	38.544	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.018	0.006	37.397	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.020	0.022	38.774	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.029	0.016	41.476	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.051	-0.029	38.703	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.004	0.008	42.117	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.025	-0.008	38.278	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.013	-0.003	41.604	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.054	0.012	44.339	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	ASN	0	0.010	0.009	45.970	0.003	0.003	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.072	0.018	49.453	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.932	-0.952	51.558	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.003	-0.006	49.546	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.007	0.003	47.071	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.880	0.946	49.727	0.045	0.045	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.002	-0.004	53.033	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	PHE	0	-0.008	-0.007	45.235	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.006	-0.016	50.228	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.014	0.000	51.045	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.956	-0.966	50.534	-0.040	-0.040	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.049	-0.025	48.241	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.929	-0.959	51.127	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.079	-0.033	53.699	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.032	-0.023	48.322	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.046	0.046	49.102	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.008	-0.009	45.951	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.014	-0.007	40.885	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.002	-0.007	41.758	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.935	0.968	34.082	0.086	0.086	0.000	0.000	0.000	0.000
166	A	167	MET	0	0.030	0.022	35.099	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.023	-0.016	33.037	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.038	-0.017	30.647	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.017	-0.012	25.437	0.009	0.009	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.031	-0.024	29.580	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.045	0.024	31.345	0.007	0.007	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.028	-0.008	33.483	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	174	TYR	0	-0.026	-0.025	30.964	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.018	0.017	37.176	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.921	-0.975	40.966	-0.067	-0.067	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.862	0.925	41.910	0.071	0.071	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.044	-0.038	38.659	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.874	-0.922	37.136	-0.076	-0.076	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.921	-0.932	31.462	-0.124	-0.124	0.000	0.000	0.000	0.000
180	A	181	MET	0	-0.046	-0.018	35.715	0.007	0.007	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.026	-0.001	32.868	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.014	0.002	35.890	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.018	0.005	33.354	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.020	-0.014	36.425	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.021	-0.001	38.534	0.006	0.006	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.010	-0.012	42.183	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.014	0.015	45.572	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.036	-0.054	47.771	0.004	0.004	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.900	0.921	51.335	0.034	0.034	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.942	-0.968	53.521	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.784	-0.861	48.896	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.065	-0.045	50.626	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.903	-0.939	52.931	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.067	-0.023	51.974	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.006	0.002	49.222	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.859	-0.935	50.408	-0.060	-0.060	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.000	-0.005	48.138	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.001	0.002	45.296	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	200	GLN	0	-0.116	-0.054	45.952	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.034	-0.019	45.191	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.036	-0.024	40.105	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	203	PRO	0	-0.023	0.014	39.851	0.005	0.005	0.000	0.000	0.000	0.000
203	A	204	MET	0	0.012	0.010	40.138	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.023	-0.019	37.540	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.009	0.000	40.174	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.037	-0.043	37.591	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.808	-0.903	42.541	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.078	-0.036	43.395	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.001	0.005	42.534	0.003	0.003	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.013	-0.010	43.822	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.830	0.911	39.434	0.024	0.024	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.021	-0.026	43.433	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.006	-0.010	38.883	0.003	0.003	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.786	-0.854	35.496	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.015	-0.022	33.510	0.007	0.007	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.815	0.900	24.915	0.044	0.044	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.014	-0.013	27.794	0.012	0.012	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.011	-0.001	21.903	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.001	0.002	22.746	0.022	0.022	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.005	-0.005	16.996	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.002	-0.014	19.355	0.043	0.043	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.978	-0.993	19.859	0.061	0.061	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.034	-0.001	20.907	0.017	0.017	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.003	-0.013	23.324	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.013	0.003	21.176	0.009	0.009	0.000	0.000	0.000	0.000
226	A	227	THR	0	0.038	0.014	26.470	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.009	0.002	29.888	0.009	0.009	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.017	0.011	31.581	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.008	0.008	35.174	0.006	0.006	0.000	0.000	0.000	0.000
230	A	231	ASN	0	0.049	0.033	37.228	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.010	-0.042	39.414	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	GLN	0	-0.031	0.005	41.373	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	GLN	0	0.006	0.010	45.112	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.007	-0.006	47.084	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.842	-0.919	47.202	0.012	0.012	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.013	-0.005	49.334	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.019	-0.009	49.650	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.029	-0.014	49.416	0.002	0.002	0.000	0.000	0.000	0.000
239	A	240	TYR	0	-0.021	0.009	51.956	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.814	-0.931	54.586	0.014	0.014	0.000	0.000	0.000	0.000
241	A	242	TRP	0	-0.047	-0.013	57.612	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.865	0.927	60.420	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.862	0.932	55.403	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.768	-0.862	51.476	0.006	0.006	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.008	-0.012	51.614	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.778	0.863	43.402	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.002	0.005	47.436	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.063	-0.018	44.626	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	HIS	0	-0.024	-0.012	38.930	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	251	GLN	0	0.006	-0.008	39.717	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	GLN	0	0.000	-0.009	35.227	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	253	TRP	0	0.012	0.005	32.132	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.071	-0.033	33.874	0.006	0.006	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.029	0.003	31.622	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.004	-0.014	32.754	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.893	-0.933	33.119	0.076	0.076	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.015	-0.010	31.513	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.044	0.020	35.204	0.006	0.006	0.000	0.000	0.000	0.000
259	A	260	LYS	1	1.039	1.009	34.826	-0.057	-0.057	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.069	-0.039	35.053	0.001	0.001	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.072	0.036	34.045	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.893	-0.941	31.069	0.058	0.058	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.865	0.918	30.766	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	265	GLN	0	-0.078	-0.057	31.934	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.024	0.009	29.338	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.041	0.032	25.727	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.866	-0.914	27.457	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.003	0.006	29.017	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	270	MET	0	-0.016	0.002	21.828	-0.025	-0.025	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.876	0.927	24.514	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	272	TYR	0	-0.052	-0.018	25.634	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	273	PHE	0	-0.013	-0.012	24.968	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	274	GLY	0	-0.088	-0.039	22.118	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.055	-0.024	20.139	-0.033	-0.033	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.012	-0.026	16.884	0.081	0.081	0.000	0.000	0.000	0.000
276	A	277	TYR	0	-0.021	-0.027	17.525	0.057	0.057	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.017	0.005	19.520	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	279	ALA	0	-0.034	0.000	22.686	0.026	0.026	0.000	0.000	0.000	0.000
279	A	280	ILE	0	-0.002	-0.017	24.855	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.823	-0.884	28.451	-0.047	-0.047	0.000	0.000	0.000	0.000
281	A	282	MET	0	-0.023	-0.021	31.579	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	283	ILE	0	0.009	0.017	34.892	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.014	0.014	38.280	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	THR	0	-0.004	-0.022	41.029	0.000	0.000	0.000	0.000	0.000	0.000
285	A	286	PRO	0	0.035	0.000	44.668	0.003	0.003	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.896	-0.916	47.325	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.892	-0.934	42.866	0.021	0.021	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.900	0.965	43.855	0.011	0.011	0.000	0.000	0.000	0.000
289	A	290	TYR	0	-0.023	-0.028	37.618	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.028	-0.015	38.877	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	292	PHE	0	-0.015	-0.024	30.854	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.007	-0.009	34.203	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.822	-0.911	29.635	-0.117	-0.117	0.000	0.000	0.000	0.000
294	A	295	ILE	0	0.022	0.030	25.049	0.011	0.011	0.000	0.000	0.000	0.000
295	A	296	ASN	0	0.016	-0.005	23.560	-0.035	-0.035	0.000	0.000	0.000	0.000
296	A	297	PRO	0	0.044	0.006	21.118	0.010	0.010	0.000	0.000	0.000	0.000
297	A	298	VAL	0	0.005	0.019	17.881	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.013	0.015	20.018	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.775	-0.869	20.449	-0.151	-0.151	0.000	0.000	0.000	0.000
300	A	301	PHE	0	0.062	0.024	16.375	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	PHE	0	0.063	0.029	20.279	0.017	0.017	0.000	0.000	0.000	0.000
302	A	303	TRP	0	-0.013	-0.005	21.928	0.022	0.022	0.000	0.000	0.000	0.000
303	A	304	LEU	0	0.021	0.014	24.840	0.004	0.004	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.800	-0.840	19.873	0.168	0.168	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.021	-0.026	21.594	0.015	0.015	0.000	0.000	0.000	0.000
306	A	307	TYR	0	-0.036	-0.012	25.025	0.001	0.001	0.000	0.000	0.000	0.000
307	A	308	PRO	0	-0.023	0.034	28.173	0.006	0.006	0.000	0.000	0.000	0.000
308	A	309	PRO	0	-0.023	-0.036	28.850	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	310	TYR	0	-0.035	-0.033	26.617	0.008	0.008	0.000	0.000	0.000	0.000
310	A	311	PHE	0	0.011	-0.022	24.271	0.016	0.016	0.000	0.000	0.000	0.000
311	A	312	PRO	0	-0.011	0.013	20.882	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	313	ILE	0	0.023	0.004	18.820	0.023	0.023	0.000	0.000	0.000	0.000
313	A	314	SER	0	-0.063	-0.070	15.732	0.028	0.028	0.000	0.000	0.000	0.000
314	A	315	GLN	0	-0.033	-0.036	14.588	0.025	0.025	0.000	0.000	0.000	0.000
315	A	316	ALA	0	0.054	0.034	14.906	0.070	0.070	0.000	0.000	0.000	0.000
316	A	317	ILE	0	-0.039	-0.026	12.614	0.023	0.023	0.000	0.000	0.000	0.000
317	A	318	ALA	0	-0.004	-0.011	10.574	0.012	0.012	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.837	-0.907	10.268	0.770	0.770	0.000	0.000	0.000	0.000
319	A	320	ILE	0	-0.003	0.006	11.891	0.147	0.147	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.047	-0.020	8.105	-0.056	-0.056	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.054	-0.035	6.098	0.447	0.447	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.057	-0.035	8.136	0.360	0.360	0.000	0.000	0.000	0.000
323	A	324	SER	0	-0.066	-0.020	9.275	-0.192	-0.192	0.000	0.000	0.000	0.000
324	A	325	ALA	0	-0.008	0.003	11.492	-0.153	-0.153	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)