FMO DATABASE

FMODB ID: N293Q

Calculation Name: 4J87-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J87

Chain ID: A

ChEMBL ID:

UniProt ID: Q96WV5

Base Structure: X-ray

Registration Date: 2023-09-26

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	316
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5130719.293949
FMO2-HF: Nuclear repulsion	5001651.98433
FMO2-HF: Total energy	-129067.309619
FMO2-MP2: Total energy	-129438.707375

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:1:MET)

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

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.
-24.725	-11.469	16.243	-9.826	-19.673	-0.063

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : 0.004

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	3	MET	0	-0.006	0.006	3.802	-1.655	0.452	-0.019	-1.052	-1.036	0.005
4	A	4	LEU	0	-0.019	-0.015	5.944	0.190	0.190	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.028	-0.004	8.976	0.047	0.047	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.841	0.923	11.339	0.376	0.376	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.048	0.030	14.416	0.018	0.018	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.788	-0.866	15.749	-0.109	-0.109	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.028	0.009	17.970	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.848	0.896	17.934	0.083	0.083	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.011	-0.021	22.928	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.042	0.021	24.526	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.828	0.915	23.078	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.000	0.013	20.539	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.785	0.901	21.434	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.090	0.053	20.196	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.046	-0.027	17.175	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.004	0.002	18.793	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.003	0.001	13.155	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.037	0.042	18.760	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.012	-0.016	20.150	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.020	-0.035	20.776	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.010	0.016	22.938	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.032	0.006	20.450	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.001	-0.034	21.439	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.034	-0.025	17.437	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.023	0.026	20.813	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.019	-0.026	20.419	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.014	0.006	22.787	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.008	0.006	24.060	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.075	0.011	26.234	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.032	-0.032	27.950	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.064	0.054	29.988	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.807	0.922	30.154	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.024	0.005	26.476	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.010	0.023	24.475	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.018	0.023	24.967	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.003	-0.014	21.940	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.749	-0.878	22.821	-0.064	-0.064	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.043	-0.034	17.136	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.892	0.939	16.625	0.100	0.100	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.018	-0.003	20.837	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.011	0.003	22.294	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.003	0.002	23.122	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.028	-0.016	25.668	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.035	-0.019	26.738	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.791	-0.890	29.022	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.878	0.939	29.340	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.008	-0.002	29.075	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.876	-0.953	32.086	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.034	0.008	34.169	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.064	-0.014	32.030	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.885	-0.931	35.060	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.019	0.006	33.940	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.059	-0.031	28.514	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.016	0.022	27.350	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.772	0.849	24.845	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.020	0.023	23.664	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.006	-0.020	22.003	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.004	0.007	22.608	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.017	0.002	22.288	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.057	0.047	24.649	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.004	-0.005	23.948	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.009	-0.024	25.361	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.025	0.024	28.563	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.053	-0.022	29.778	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.016	-0.032	30.225	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.017	-0.009	26.999	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.005	0.003	27.246	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.014	-0.032	27.313	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.034	0.019	28.232	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.014	0.003	28.804	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.731	-0.840	30.460	0.040	0.040	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.742	-0.852	32.846	0.021	0.021	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.031	0.002	34.479	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.817	0.926	35.177	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	-0.004	31.111	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.014	0.020	32.450	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.024	0.016	32.027	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	TRP	0	0.044	0.016	31.535	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.042	0.030	32.713	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.061	0.032	28.428	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.931	0.970	32.007	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.030	-0.030	34.333	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.804	0.897	30.973	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.983	0.996	35.537	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.022	0.020	35.409	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.091	-0.052	36.225	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.002	-0.020	36.888	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.026	0.001	37.055	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.073	-0.026	34.499	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	CYS	0	0.001	-0.005	36.844	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.040	-0.002	38.900	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.067	-0.029	32.967	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.037	-0.023	36.986	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.784	-0.904	35.036	0.037	0.037	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.071	-0.028	30.996	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.039	0.001	28.816	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.715	0.816	25.690	-0.064	-0.064	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.014	-0.012	22.578	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.033	-0.005	25.000	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.021	-0.003	22.160	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.005	-0.002	25.218	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.043	0.049	25.402	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.042	-0.026	24.204	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.972	-0.986	26.263	0.028	0.028	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.024	-0.035	29.797	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.007	0.017	31.351	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	TRP	0	-0.051	-0.056	31.216	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.031	-0.019	29.520	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.013	0.017	25.480	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.004	-0.023	28.122	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.031	0.012	26.915	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.020	0.008	29.416	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.688	-0.817	30.203	0.060	0.060	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.750	-0.834	32.483	0.042	0.042	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.026	-0.011	33.186	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.089	-0.060	33.994	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.013	-0.005	28.894	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.871	0.943	31.832	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.032	0.016	31.416	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.020	-0.026	32.730	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.048	0.035	34.202	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.016	0.000	31.787	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.029	-0.016	36.093	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.042	-0.035	38.977	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.908	0.958	38.968	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.047	0.042	40.035	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.023	-0.001	36.752	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.036	-0.022	35.505	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.015	0.004	35.652	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.002	-0.009	36.311	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.027	-0.004	31.568	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.026	0.004	34.485	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.044	0.005	35.344	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.078	-0.024	28.524	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.015	-0.005	33.429	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.033	0.013	31.853	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.014	0.009	30.015	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.016	0.007	27.356	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.022	-0.005	24.189	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.067	-0.031	20.695	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.053	0.015	23.626	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.041	-0.015	21.022	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.067	0.023	22.993	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.026	0.025	22.304	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.025	-0.011	19.490	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.027	-0.031	22.355	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.940	-0.958	25.055	0.079	0.079	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.772	-0.860	27.184	0.048	0.048	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.024	-0.024	26.079	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.015	-0.006	25.889	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.016	0.008	21.181	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.026	-0.014	24.400	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.012	0.012	22.626	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.026	0.003	24.742	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.014	0.005	26.548	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.760	-0.855	28.778	0.076	0.076	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.018	-0.002	27.402	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.052	-0.038	27.378	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.005	-0.016	22.471	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.887	0.965	25.717	-0.076	-0.076	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.005	-0.002	25.181	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	TRP	0	-0.030	-0.030	27.771	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.814	-0.890	29.806	0.061	0.061	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.016	-0.005	29.289	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.003	-0.017	33.293	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.028	0.015	34.832	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.000	-0.008	34.342	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.864	0.924	33.147	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.013	-0.001	36.263	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.795	0.882	39.439	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.026	-0.009	38.061	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.006	0.007	38.166	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.017	0.009	40.177	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.014	0.007	43.696	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.009	-0.008	46.220	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.021	-0.003	49.408	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.047	-0.038	49.251	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.001	-0.011	54.240	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.955	0.979	56.882	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.902	-0.961	57.902	0.009	0.009	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.882	-0.903	59.180	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.086	-0.047	53.756	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.942	0.962	52.298	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.040	0.023	55.633	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.025	-0.015	52.315	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.002	0.011	49.893	0.001	0.001	0.000	0.000	0.000	0.000
189	A	200	ALA	0	0.006	-0.011	40.313	0.000	0.000	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.829	-0.896	38.592	0.034	0.034	0.000	0.000	0.000	0.000
191	A	202	ALA	0	0.023	-0.002	34.194	0.002	0.002	0.000	0.000	0.000	0.000
192	A	203	ILE	0	-0.024	0.009	35.021	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	204	VAL	0	0.011	0.008	31.983	0.003	0.003	0.000	0.000	0.000	0.000
194	A	205	LYS	1	0.845	0.919	29.813	-0.070	-0.070	0.000	0.000	0.000	0.000
195	A	206	PHE	0	-0.034	-0.033	27.505	0.001	0.001	0.000	0.000	0.000	0.000
196	A	207	VAL	0	0.037	0.013	29.773	0.001	0.001	0.000	0.000	0.000	0.000
197	A	208	LEU	0	-0.060	-0.027	23.865	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.896	-0.950	27.173	0.081	0.081	0.000	0.000	0.000	0.000
199	A	210	GLY	0	0.038	-0.006	25.914	0.004	0.004	0.000	0.000	0.000	0.000
200	A	211	HIS	0	-0.086	-0.030	20.063	0.010	0.010	0.000	0.000	0.000	0.000
201	A	212	ASP	-1	-0.771	-0.842	25.310	0.099	0.099	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.789	0.860	25.921	-0.110	-0.110	0.000	0.000	0.000	0.000
203	A	214	GLY	0	0.034	0.026	26.341	0.005	0.005	0.000	0.000	0.000	0.000
204	A	215	VAL	0	-0.037	-0.015	21.840	0.012	0.012	0.000	0.000	0.000	0.000
205	A	216	ASN	0	-0.057	-0.061	20.552	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	217	TRP	0	0.024	-0.015	16.294	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	218	CYS	0	0.016	0.008	18.822	0.007	0.007	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.037	-0.005	15.373	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	220	PHE	0	0.090	0.037	17.397	0.013	0.013	0.000	0.000	0.000	0.000
210	A	221	HIS	0	0.005	0.012	12.441	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	222	PRO	0	-0.028	-0.022	13.983	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	223	THR	0	0.003	-0.017	16.622	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	224	LEU	0	0.009	0.020	15.038	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	225	PRO	0	0.018	0.025	18.593	0.007	0.007	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.052	-0.042	15.139	0.004	0.004	0.000	0.000	0.000	0.000
216	A	227	ILE	0	0.019	-0.001	18.349	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	228	LEU	0	-0.042	-0.010	12.244	0.024	0.024	0.000	0.000	0.000	0.000
218	A	229	SER	0	0.026	-0.010	16.532	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	230	ALA	0	-0.004	-0.004	16.142	0.030	0.030	0.000	0.000	0.000	0.000
220	A	231	GLY	0	0.075	0.038	18.252	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	232	ASP	-1	-0.819	-0.899	20.704	0.114	0.114	0.000	0.000	0.000	0.000
222	A	233	ASP	-1	-0.817	-0.886	21.537	0.159	0.159	0.000	0.000	0.000	0.000
223	A	234	ARG	1	0.836	0.918	19.395	-0.099	-0.099	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.050	-0.013	17.899	0.031	0.031	0.000	0.000	0.000	0.000
225	A	236	VAL	0	0.009	-0.011	13.152	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.788	0.891	16.145	-0.153	-0.153	0.000	0.000	0.000	0.000
227	A	238	LEU	0	0.018	0.013	14.754	0.016	0.016	0.000	0.000	0.000	0.000
228	A	239	TRP	0	0.009	-0.011	17.377	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	240	ARG	1	0.947	0.984	19.010	-0.170	-0.170	0.000	0.000	0.000	0.000
230	A	241	MET	0	-0.014	0.008	21.914	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	242	THR	0	-0.013	-0.011	24.819	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	243	ALA	0	0.060	0.020	27.606	0.000	0.000	0.000	0.000	0.000	0.000
233	A	244	SER	0	0.005	-0.002	30.575	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	245	LYS	1	0.934	0.971	29.699	-0.078	-0.078	0.000	0.000	0.000	0.000
235	A	246	ALA	0	0.051	0.020	25.770	0.004	0.004	0.000	0.000	0.000	0.000
236	A	247	TRP	0	-0.029	-0.011	24.182	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	248	GLU	-1	-0.741	-0.858	21.727	0.187	0.187	0.000	0.000	0.000	0.000
238	A	249	VAL	0	-0.104	-0.053	18.892	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	250	ASP	-1	-0.758	-0.859	17.072	0.275	0.275	0.000	0.000	0.000	0.000
240	A	251	THR	0	-0.066	-0.046	17.722	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	252	CYS	0	-0.044	0.005	12.543	0.035	0.035	0.000	0.000	0.000	0.000
242	A	253	ARG	1	0.972	0.978	14.686	-0.217	-0.217	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.056	0.006	14.065	0.020	0.020	0.000	0.000	0.000	0.000
244	A	255	HIS	0	-0.037	-0.002	12.580	0.038	0.038	0.000	0.000	0.000	0.000
245	A	256	PHE	0	-0.026	-0.022	15.411	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	257	ASN	0	-0.042	-0.034	18.658	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	258	ASN	0	0.052	0.025	19.313	0.026	0.026	0.000	0.000	0.000	0.000
248	A	259	VAL	0	-0.046	0.002	14.993	0.003	0.003	0.000	0.000	0.000	0.000
249	A	260	SER	0	-0.030	-0.031	16.997	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	261	CYS	0	-0.034	0.004	14.896	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	262	CYS	0	0.007	0.006	12.295	0.038	0.038	0.000	0.000	0.000	0.000
252	A	263	LEU	0	-0.038	-0.005	8.772	-0.065	-0.065	0.000	0.000	0.000	0.000
253	A	264	PHE	0	0.049	0.025	9.963	0.123	0.123	0.000	0.000	0.000	0.000
254	A	265	HIS	0	0.015	0.006	4.031	-0.132	-0.015	-0.001	-0.011	-0.105	0.000
255	A	266	PRO	0	0.003	0.001	8.015	0.002	0.002	0.000	0.000	0.000	0.000
256	A	267	HIS	1	0.806	0.879	9.212	-0.051	-0.051	0.000	0.000	0.000	0.000
257	A	268	GLN	0	0.050	0.036	5.774	0.041	0.041	0.000	0.000	0.000	0.000
258	A	269	GLU	-1	-0.851	-0.898	7.997	0.419	0.419	0.000	0.000	0.000	0.000
259	A	270	LEU	0	-0.039	-0.033	2.596	-0.674	0.091	0.577	-0.202	-1.140	-0.001
260	A	271	ILE	0	-0.007	0.008	6.698	-0.404	-0.404	0.000	0.000	0.000	0.000
261	A	272	LEU	0	0.001	-0.003	4.685	0.302	0.415	-0.001	-0.002	-0.109	0.000
262	A	273	SER	0	0.033	0.005	7.793	-0.129	-0.129	0.000	0.000	0.000	0.000
263	A	274	ALA	0	-0.005	0.002	10.387	0.036	0.036	0.000	0.000	0.000	0.000
264	A	275	SER	0	0.045	0.022	12.955	-0.023	-0.023	0.000	0.000	0.000	0.000
265	A	276	GLU	-1	-0.778	-0.891	15.983	0.049	0.049	0.000	0.000	0.000	0.000
266	A	277	ASP	-1	-0.762	-0.836	15.042	0.150	0.150	0.000	0.000	0.000	0.000
267	A	278	LYS	1	0.836	0.918	16.172	-0.024	-0.024	0.000	0.000	0.000	0.000
268	A	279	THR	0	-0.090	-0.077	11.029	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	280	ILE	0	0.027	0.009	7.245	0.018	0.018	0.000	0.000	0.000	0.000
270	A	281	ARG	1	0.788	0.893	7.697	-0.334	-0.334	0.000	0.000	0.000	0.000
271	A	282	VAL	0	0.032	0.011	2.465	-1.284	-0.469	1.679	-0.445	-2.050	0.001
272	A	283	TRP	0	-0.009	-0.024	5.695	-0.169	-0.169	0.000	0.000	0.000	0.000
273	A	284	ASP	-1	-0.822	-0.904	7.025	0.969	0.969	0.000	0.000	0.000	0.000
274	A	285	LEU	0	0.001	-0.010	8.273	-0.227	-0.227	0.000	0.000	0.000	0.000
275	A	286	ASN	0	-0.030	-0.031	10.989	-0.154	-0.154	0.000	0.000	0.000	0.000
276	A	287	ARG	1	0.883	0.947	11.482	-0.327	-0.327	0.000	0.000	0.000	0.000
277	A	288	ARG	1	0.831	0.895	11.637	-0.419	-0.419	0.000	0.000	0.000	0.000
278	A	289	THR	0	0.015	0.017	9.831	-0.086	-0.086	0.000	0.000	0.000	0.000
279	A	290	ALA	0	-0.023	-0.021	8.671	0.287	0.287	0.000	0.000	0.000	0.000
280	A	291	VAL	0	-0.026	-0.005	2.749	-0.826	-0.966	2.828	-0.643	-2.044	-0.001
281	A	292	GLN	0	0.036	0.016	2.278	-8.184	-5.343	3.347	-2.160	-4.028	-0.016
282	A	293	THR	0	-0.047	-0.021	4.305	0.600	0.820	-0.001	-0.037	-0.183	0.000
283	A	294	PHE	0	0.002	0.006	2.901	-1.253	-0.377	0.131	-0.241	-0.766	0.000
284	A	295	ARG	1	0.989	0.991	8.216	0.152	0.152	0.000	0.000	0.000	0.000
285	A	296	ARG	1	0.782	0.875	11.964	0.015	0.015	0.000	0.000	0.000	0.000
286	A	297	ALA	0	0.025	0.007	15.078	0.017	0.017	0.000	0.000	0.000	0.000
287	A	298	ASN	0	0.018	-0.007	18.112	0.015	0.015	0.000	0.000	0.000	0.000
288	A	299	ASP	-1	-0.796	-0.851	17.696	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	300	ARG	1	0.847	0.921	17.528	-0.038	-0.038	0.000	0.000	0.000	0.000
290	A	301	PHE	0	-0.010	-0.016	12.523	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	302	TRP	0	-0.038	-0.021	16.620	0.016	0.016	0.000	0.000	0.000	0.000
292	A	303	PHE	0	0.063	0.020	16.564	0.009	0.009	0.000	0.000	0.000	0.000
293	A	304	ILE	0	-0.026	-0.013	9.988	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	305	THR	0	0.019	0.009	12.764	0.011	0.011	0.000	0.000	0.000	0.000
295	A	306	VAL	0	0.017	0.001	9.610	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	307	HIS	0	0.001	0.019	11.915	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	308	PRO	0	0.038	0.019	13.717	0.009	0.009	0.000	0.000	0.000	0.000
298	A	309	LYS	1	0.917	0.953	15.794	0.015	0.015	0.000	0.000	0.000	0.000
299	A	310	LEU	0	-0.008	-0.005	13.523	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	311	ASN	0	0.038	0.030	7.842	0.110	0.110	0.000	0.000	0.000	0.000
301	A	312	LEU	0	-0.071	-0.037	9.360	-0.100	-0.100	0.000	0.000	0.000	0.000
302	A	313	PHE	0	0.056	0.021	6.126	0.053	0.053	0.000	0.000	0.000	0.000
303	A	314	ALA	0	0.006	0.004	10.285	-0.050	-0.050	0.000	0.000	0.000	0.000
304	A	315	ALA	0	0.022	0.015	11.782	0.043	0.043	0.000	0.000	0.000	0.000
305	A	316	ALA	0	0.002	0.009	13.808	-0.031	-0.031	0.000	0.000	0.000	0.000
306	A	317	HIS	0	0.052	0.013	15.743	0.026	0.026	0.000	0.000	0.000	0.000
307	A	318	ASP	-1	-0.756	-0.880	18.457	0.025	0.025	0.000	0.000	0.000	0.000
308	A	319	SER	0	-0.003	-0.010	20.410	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	320	GLY	0	-0.004	0.018	20.819	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	321	VAL	0	-0.008	-0.011	17.327	0.012	0.012	0.000	0.000	0.000	0.000
311	A	322	MET	0	-0.039	-0.001	10.830	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	323	VAL	0	0.027	0.011	12.967	0.024	0.024	0.000	0.000	0.000	0.000
313	A	324	PHE	0	0.004	-0.005	6.212	-0.043	-0.043	0.000	0.000	0.000	0.000
314	A	325	LYS	1	0.961	0.978	7.805	0.427	0.427	0.000	0.000	0.000	0.000
315	A	326	LEU	0	-0.012	-0.004	2.383	-0.855	-0.762	3.018	-0.659	-2.451	0.003
316	A	327	GLU	-1	-0.917	-0.962	2.405	-11.812	-6.363	4.685	-4.374	-5.761	-0.054

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