FMO DATABASE

FMODB ID: VR1V1

Calculation Name: 4U7U-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4U7U

Chain ID: I

ChEMBL ID:

UniProt ID: Q46898

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	355
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5315330.821992
FMO2-HF: Nuclear repulsion	5176247.249552
FMO2-HF: Total energy	-139083.572441
FMO2-MP2: Total energy	-139483.778465

3D Structure Molmil

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(I:1:MET)

Summations of interaction energy for fragment #1(I: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.
-6.377	-4.251	6.493	-2.521	-6.099	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.019

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	I	3	ASN	0	0.061	0.028	3.788	-0.503	1.142	-0.014	-0.730	-0.902	0.005
4	I	4	PHE	0	-0.007	0.009	6.186	0.214	0.214	0.000	0.000	0.000	0.000
5	I	5	ILE	0	0.016	0.016	8.144	0.092	0.092	0.000	0.000	0.000	0.000
6	I	6	ASN	0	-0.034	-0.017	9.875	-0.114	-0.114	0.000	0.000	0.000	0.000
7	I	7	ILE	0	0.019	0.003	13.296	0.024	0.024	0.000	0.000	0.000	0.000
8	I	8	HIS	0	0.049	0.021	15.767	-0.044	-0.044	0.000	0.000	0.000	0.000
9	I	9	VAL	0	-0.004	0.005	19.107	0.003	0.003	0.000	0.000	0.000	0.000
10	I	10	LEU	0	-0.004	0.002	22.161	-0.008	-0.008	0.000	0.000	0.000	0.000
11	I	11	ILE	0	-0.024	-0.015	25.651	-0.001	-0.001	0.000	0.000	0.000	0.000
12	I	12	SER	0	0.028	0.025	28.002	-0.003	-0.003	0.000	0.000	0.000	0.000
13	I	13	HIS	1	0.885	0.933	30.499	-0.055	-0.055	0.000	0.000	0.000	0.000
14	I	14	SER	0	0.019	0.021	34.108	-0.001	-0.001	0.000	0.000	0.000	0.000
15	I	15	PRO	0	0.064	0.035	35.951	0.003	0.003	0.000	0.000	0.000	0.000
16	I	16	SER	0	0.014	0.006	37.679	-0.002	-0.002	0.000	0.000	0.000	0.000
17	I	17	CYS	0	-0.024	-0.027	39.376	0.000	0.000	0.000	0.000	0.000	0.000
18	I	18	LEU	0	-0.009	0.015	34.299	0.001	0.001	0.000	0.000	0.000	0.000
19	I	19	ASN	0	-0.065	-0.054	34.034	0.003	0.003	0.000	0.000	0.000	0.000
20	I	20	ARG	1	0.962	0.981	36.678	-0.031	-0.031	0.000	0.000	0.000	0.000
21	I	21	ASP	-1	-0.865	-0.918	39.484	0.033	0.033	0.000	0.000	0.000	0.000
22	I	22	ASP	-1	-0.930	-0.969	41.151	0.029	0.029	0.000	0.000	0.000	0.000
23	I	23	MET	0	0.013	0.002	44.219	-0.002	-0.002	0.000	0.000	0.000	0.000
24	I	24	ASN	0	-0.070	-0.035	45.090	0.000	0.000	0.000	0.000	0.000	0.000
25	I	25	MET	0	0.055	0.038	43.535	0.000	0.000	0.000	0.000	0.000	0.000
26	I	26	GLN	0	-0.028	-0.006	36.120	0.001	0.001	0.000	0.000	0.000	0.000
27	I	27	LYS	1	0.923	0.958	34.885	-0.044	-0.044	0.000	0.000	0.000	0.000
28	I	28	ASP	-1	-0.847	-0.934	36.226	0.036	0.036	0.000	0.000	0.000	0.000
29	I	29	ALA	0	0.023	-0.006	33.623	0.001	0.001	0.000	0.000	0.000	0.000
30	I	30	ILE	0	0.026	0.030	35.601	0.000	0.000	0.000	0.000	0.000	0.000
31	I	31	PHE	0	-0.020	-0.014	28.545	0.001	0.001	0.000	0.000	0.000	0.000
32	I	32	GLY	0	0.082	0.044	33.864	-0.001	-0.001	0.000	0.000	0.000	0.000
33	I	33	GLY	0	-0.032	-0.001	35.072	-0.002	-0.002	0.000	0.000	0.000	0.000
34	I	34	LYS	1	0.879	0.940	37.217	-0.031	-0.031	0.000	0.000	0.000	0.000
35	I	35	ARG	1	0.899	0.949	37.084	-0.031	-0.031	0.000	0.000	0.000	0.000
36	I	36	ARG	1	0.791	0.878	31.876	-0.046	-0.046	0.000	0.000	0.000	0.000
37	I	37	VAL	0	0.029	0.018	35.189	-0.001	-0.001	0.000	0.000	0.000	0.000
38	I	38	ARG	1	0.852	0.906	31.382	-0.044	-0.044	0.000	0.000	0.000	0.000
39	I	39	ILE	0	-0.045	-0.019	30.281	-0.002	-0.002	0.000	0.000	0.000	0.000
40	I	40	SER	0	-0.108	-0.110	29.897	0.003	0.003	0.000	0.000	0.000	0.000
41	I	41	SER	0	0.082	0.031	25.559	-0.001	-0.001	0.000	0.000	0.000	0.000
42	I	42	GLN	0	0.114	0.100	27.129	0.003	0.003	0.000	0.000	0.000	0.000
43	I	43	SER	0	-0.026	-0.009	29.382	0.000	0.000	0.000	0.000	0.000	0.000
44	I	44	LEU	0	0.047	0.023	25.210	-0.001	-0.001	0.000	0.000	0.000	0.000
45	I	45	LYS	1	0.979	0.995	23.285	-0.088	-0.088	0.000	0.000	0.000	0.000
46	I	46	ARG	1	0.895	0.948	26.184	-0.047	-0.047	0.000	0.000	0.000	0.000
47	I	47	ALA	0	-0.008	-0.001	29.054	-0.003	-0.003	0.000	0.000	0.000	0.000
48	I	48	MET	0	0.052	0.025	22.590	0.000	0.000	0.000	0.000	0.000	0.000
49	I	49	ARG	1	0.930	0.997	25.622	-0.066	-0.066	0.000	0.000	0.000	0.000
50	I	50	LYS	1	0.856	0.917	26.600	-0.050	-0.050	0.000	0.000	0.000	0.000
51	I	51	SER	0	0.012	0.004	26.577	-0.004	-0.004	0.000	0.000	0.000	0.000
52	I	52	GLY	0	0.056	0.017	28.344	0.000	0.000	0.000	0.000	0.000	0.000
53	I	53	TYR	0	0.014	-0.015	20.246	-0.002	-0.002	0.000	0.000	0.000	0.000
54	I	54	TYR	0	0.065	0.008	21.736	-0.001	-0.001	0.000	0.000	0.000	0.000
55	I	55	ALA	0	-0.016	-0.008	24.282	-0.001	-0.001	0.000	0.000	0.000	0.000
56	I	56	GLN	0	-0.056	-0.016	26.111	-0.001	-0.001	0.000	0.000	0.000	0.000
57	I	57	ASN	0	-0.065	-0.036	20.957	-0.006	-0.006	0.000	0.000	0.000	0.000
58	I	58	ILE	0	-0.064	-0.016	18.534	0.004	0.004	0.000	0.000	0.000	0.000
59	I	59	GLY	0	0.055	0.023	21.039	-0.001	-0.001	0.000	0.000	0.000	0.000
60	I	60	GLU	-1	-0.948	-0.964	23.770	0.038	0.038	0.000	0.000	0.000	0.000
61	I	61	SER	0	-0.082	-0.024	25.068	0.004	0.004	0.000	0.000	0.000	0.000
62	I	62	SER	0	-0.038	-0.104	25.900	-0.005	-0.005	0.000	0.000	0.000	0.000
63	I	63	LEU	0	-0.032	-0.009	27.522	-0.002	-0.002	0.000	0.000	0.000	0.000
64	I	64	ARG	1	0.829	0.910	25.688	-0.068	-0.068	0.000	0.000	0.000	0.000
65	I	65	THR	0	0.051	0.020	32.212	-0.002	-0.002	0.000	0.000	0.000	0.000
66	I	66	ILE	0	0.051	0.022	35.364	0.002	0.002	0.000	0.000	0.000	0.000
67	I	67	HIS	0	-0.035	-0.019	38.098	-0.002	-0.002	0.000	0.000	0.000	0.000
68	I	68	LEU	0	0.045	0.014	36.947	0.001	0.001	0.000	0.000	0.000	0.000
69	I	69	ALA	0	0.036	0.038	40.040	0.000	0.000	0.000	0.000	0.000	0.000
70	I	70	GLN	0	0.031	0.006	41.266	0.000	0.000	0.000	0.000	0.000	0.000
71	I	71	LEU	0	-0.037	-0.010	34.569	0.000	0.000	0.000	0.000	0.000	0.000
72	I	72	ARG	1	0.858	0.937	38.197	-0.024	-0.024	0.000	0.000	0.000	0.000
73	I	73	ASP	-1	-0.858	-0.926	40.434	0.024	0.024	0.000	0.000	0.000	0.000
74	I	74	VAL	0	-0.045	-0.025	36.226	0.000	0.000	0.000	0.000	0.000	0.000
75	I	75	LEU	0	-0.007	-0.020	33.687	0.000	0.000	0.000	0.000	0.000	0.000
76	I	76	ARG	1	0.763	0.860	37.353	-0.023	-0.023	0.000	0.000	0.000	0.000
77	I	77	GLN	0	-0.024	-0.011	40.305	0.000	0.000	0.000	0.000	0.000	0.000
78	I	78	LYS	1	0.909	0.940	32.651	-0.033	-0.033	0.000	0.000	0.000	0.000
79	I	79	LEU	0	-0.013	0.005	32.744	0.001	0.001	0.000	0.000	0.000	0.000
80	I	80	GLY	0	0.017	0.022	36.755	0.000	0.000	0.000	0.000	0.000	0.000
81	I	81	GLU	-1	-0.942	-0.962	37.853	0.022	0.022	0.000	0.000	0.000	0.000
82	I	82	ARG	1	0.878	0.939	29.499	-0.030	-0.030	0.000	0.000	0.000	0.000
83	I	83	PHE	0	0.003	-0.007	32.675	0.001	0.001	0.000	0.000	0.000	0.000
84	I	84	ASP	-1	-0.853	-0.919	38.729	0.019	0.019	0.000	0.000	0.000	0.000
85	I	85	GLN	0	-0.007	-0.026	41.206	0.001	0.001	0.000	0.000	0.000	0.000
86	I	86	LYS	1	0.996	1.002	42.253	-0.018	-0.018	0.000	0.000	0.000	0.000
87	I	87	ILE	0	0.059	0.041	37.436	0.001	0.001	0.000	0.000	0.000	0.000
88	I	88	ILE	0	-0.016	0.025	37.217	0.002	0.002	0.000	0.000	0.000	0.000
89	I	89	ASP	-1	-0.803	-0.896	38.186	0.027	0.027	0.000	0.000	0.000	0.000
90	I	90	LYS	1	0.921	0.968	38.946	-0.027	-0.027	0.000	0.000	0.000	0.000
91	I	91	THR	0	0.032	-0.027	33.489	0.002	0.002	0.000	0.000	0.000	0.000
92	I	92	LEU	0	-0.020	-0.007	35.402	0.003	0.003	0.000	0.000	0.000	0.000
93	I	93	ALA	0	-0.010	-0.006	36.669	0.001	0.001	0.000	0.000	0.000	0.000
94	I	94	LEU	0	-0.041	-0.009	35.645	0.001	0.001	0.000	0.000	0.000	0.000
95	I	95	LEU	0	0.007	0.005	30.656	0.002	0.002	0.000	0.000	0.000	0.000
96	I	96	SER	0	-0.020	-0.010	33.758	0.002	0.002	0.000	0.000	0.000	0.000
97	I	97	GLY	0	0.001	0.006	36.063	0.000	0.000	0.000	0.000	0.000	0.000
98	I	98	LYS	1	0.815	0.919	38.546	-0.035	-0.035	0.000	0.000	0.000	0.000
99	I	99	SER	0	0.007	-0.002	41.353	0.000	0.000	0.000	0.000	0.000	0.000
100	I	100	VAL	0	-0.015	-0.016	40.526	0.000	0.000	0.000	0.000	0.000	0.000
101	I	101	ASP	-1	-0.812	-0.883	43.843	0.022	0.022	0.000	0.000	0.000	0.000
102	I	102	GLU	-1	-0.824	-0.924	46.498	0.022	0.022	0.000	0.000	0.000	0.000
103	I	103	ALA	0	-0.044	-0.008	48.605	-0.001	-0.001	0.000	0.000	0.000	0.000
104	I	104	GLU	-1	-0.949	-0.978	48.269	0.020	0.020	0.000	0.000	0.000	0.000
105	I	105	LYS	1	0.904	0.931	46.680	-0.022	-0.022	0.000	0.000	0.000	0.000
106	I	106	ILE	0	0.046	0.034	42.756	0.000	0.000	0.000	0.000	0.000	0.000
107	I	107	SER	0	-0.027	-0.015	42.050	0.001	0.001	0.000	0.000	0.000	0.000
108	I	108	ALA	0	-0.003	0.002	37.235	0.000	0.000	0.000	0.000	0.000	0.000
109	I	109	ASP	-1	-0.799	-0.899	37.479	0.035	0.035	0.000	0.000	0.000	0.000
110	I	110	ALA	0	0.000	-0.017	35.151	0.000	0.000	0.000	0.000	0.000	0.000
111	I	111	VAL	0	-0.054	-0.013	33.511	0.000	0.000	0.000	0.000	0.000	0.000
112	I	112	THR	0	-0.008	0.001	30.177	0.003	0.003	0.000	0.000	0.000	0.000
113	I	113	PRO	0	-0.074	-0.052	27.233	-0.003	-0.003	0.000	0.000	0.000	0.000
114	I	114	TRP	0	0.051	0.030	28.894	0.002	0.002	0.000	0.000	0.000	0.000
115	I	115	VAL	0	0.051	0.028	24.241	-0.002	-0.002	0.000	0.000	0.000	0.000
116	I	116	VAL	0	0.019	0.003	27.533	0.000	0.000	0.000	0.000	0.000	0.000
117	I	117	GLY	0	0.044	0.026	26.423	-0.002	-0.002	0.000	0.000	0.000	0.000
118	I	118	GLU	-1	-0.764	-0.884	24.185	0.074	0.074	0.000	0.000	0.000	0.000
119	I	119	ILE	0	-0.015	-0.011	26.615	-0.001	-0.001	0.000	0.000	0.000	0.000
120	I	120	ALA	0	0.015	0.014	29.502	-0.002	-0.002	0.000	0.000	0.000	0.000
121	I	121	TRP	0	0.095	0.048	24.899	-0.001	-0.001	0.000	0.000	0.000	0.000
122	I	122	PHE	0	0.005	-0.017	27.196	-0.001	-0.001	0.000	0.000	0.000	0.000
123	I	123	CYS	0	-0.060	-0.018	30.345	-0.002	-0.002	0.000	0.000	0.000	0.000
124	I	124	GLU	-1	-0.936	-0.966	29.363	0.034	0.034	0.000	0.000	0.000	0.000
125	I	125	GLN	0	-0.043	-0.023	28.784	-0.001	-0.001	0.000	0.000	0.000	0.000
126	I	126	VAL	0	-0.034	-0.013	31.899	-0.001	-0.001	0.000	0.000	0.000	0.000
127	I	127	ALA	0	0.028	0.009	35.231	-0.002	-0.002	0.000	0.000	0.000	0.000
128	I	128	LYS	1	0.934	0.971	29.951	-0.040	-0.040	0.000	0.000	0.000	0.000
129	I	129	ALA	0	0.011	0.002	35.271	-0.001	-0.001	0.000	0.000	0.000	0.000
130	I	130	GLU	-1	-0.975	-0.986	36.766	0.022	0.022	0.000	0.000	0.000	0.000
131	I	131	ALA	0	-0.051	-0.032	38.891	-0.001	-0.001	0.000	0.000	0.000	0.000
132	I	132	ASP	-1	-0.938	-0.967	36.982	0.025	0.025	0.000	0.000	0.000	0.000
133	I	133	ASN	0	-0.105	-0.037	39.400	0.000	0.000	0.000	0.000	0.000	0.000
134	I	134	LEU	0	0.002	0.001	34.997	0.001	0.001	0.000	0.000	0.000	0.000
135	I	135	ASP	-1	-0.867	-0.934	39.232	0.029	0.029	0.000	0.000	0.000	0.000
136	I	136	ASP	-1	-0.853	-0.965	37.606	0.032	0.032	0.000	0.000	0.000	0.000
137	I	137	LYS	1	0.898	0.962	36.343	-0.025	-0.025	0.000	0.000	0.000	0.000
138	I	138	LYS	1	0.990	0.978	35.431	-0.028	-0.028	0.000	0.000	0.000	0.000
139	I	139	LEU	0	0.041	0.047	32.418	0.002	0.002	0.000	0.000	0.000	0.000
140	I	140	LEU	0	0.011	-0.009	30.874	0.003	0.003	0.000	0.000	0.000	0.000
141	I	141	LYS	1	0.857	0.933	30.607	-0.042	-0.042	0.000	0.000	0.000	0.000
142	I	142	VAL	0	0.016	-0.003	29.801	0.003	0.003	0.000	0.000	0.000	0.000
143	I	143	LEU	0	0.009	0.002	27.472	0.004	0.004	0.000	0.000	0.000	0.000
144	I	144	LYS	1	0.851	0.931	25.950	-0.055	-0.055	0.000	0.000	0.000	0.000
145	I	145	GLU	-1	-0.944	-0.958	25.032	0.066	0.066	0.000	0.000	0.000	0.000
146	I	146	ASP	-1	-0.890	-0.946	20.538	0.107	0.107	0.000	0.000	0.000	0.000
147	I	147	ILE	0	0.037	0.016	19.577	-0.004	-0.004	0.000	0.000	0.000	0.000
148	I	148	ALA	0	0.021	0.015	16.499	-0.002	-0.002	0.000	0.000	0.000	0.000
149	I	149	ALA	0	0.042	0.022	18.298	-0.003	-0.003	0.000	0.000	0.000	0.000
150	I	150	ILE	0	-0.043	-0.030	20.853	-0.008	-0.008	0.000	0.000	0.000	0.000
151	I	151	ARG	1	0.829	0.899	17.546	-0.115	-0.115	0.000	0.000	0.000	0.000
152	I	152	VAL	0	0.084	0.066	17.039	0.001	0.001	0.000	0.000	0.000	0.000
153	I	153	ASN	0	-0.050	-0.023	18.626	-0.012	-0.012	0.000	0.000	0.000	0.000
154	I	154	LEU	0	-0.061	-0.037	18.818	-0.007	-0.007	0.000	0.000	0.000	0.000
155	I	155	GLN	0	-0.048	-0.022	15.376	-0.008	-0.008	0.000	0.000	0.000	0.000
156	I	156	GLN	0	0.000	0.002	18.978	-0.005	-0.005	0.000	0.000	0.000	0.000
157	I	157	GLY	0	-0.011	-0.016	21.343	-0.005	-0.005	0.000	0.000	0.000	0.000
158	I	158	VAL	0	0.099	0.057	17.261	0.007	0.007	0.000	0.000	0.000	0.000
159	I	159	ASP	-1	-0.805	-0.840	19.475	0.082	0.082	0.000	0.000	0.000	0.000
160	I	160	ILE	0	-0.037	-0.032	21.794	0.003	0.003	0.000	0.000	0.000	0.000
161	I	161	ALA	0	0.038	0.039	16.599	0.004	0.004	0.000	0.000	0.000	0.000
162	I	162	LEU	0	0.023	0.017	16.076	0.015	0.015	0.000	0.000	0.000	0.000
163	I	163	SER	0	-0.125	-0.062	18.463	0.002	0.002	0.000	0.000	0.000	0.000
164	I	164	GLY	0	0.083	0.053	21.162	-0.005	-0.005	0.000	0.000	0.000	0.000
165	I	165	ARG	1	0.729	0.845	22.412	-0.084	-0.084	0.000	0.000	0.000	0.000
166	I	166	MET	0	0.002	0.018	25.362	0.003	0.003	0.000	0.000	0.000	0.000
167	I	167	ALA	0	0.016	0.017	28.074	-0.003	-0.003	0.000	0.000	0.000	0.000
168	I	168	THR	0	-0.015	-0.028	30.837	0.002	0.002	0.000	0.000	0.000	0.000
169	I	169	SER	0	-0.002	0.001	34.119	-0.002	-0.002	0.000	0.000	0.000	0.000
170	I	170	GLY	0	0.020	0.012	33.800	0.002	0.002	0.000	0.000	0.000	0.000
171	I	171	MET	0	0.016	-0.001	31.581	0.001	0.001	0.000	0.000	0.000	0.000
172	I	172	MET	0	0.010	0.010	27.303	0.005	0.005	0.000	0.000	0.000	0.000
173	I	173	THR	0	-0.077	-0.017	28.688	0.006	0.006	0.000	0.000	0.000	0.000
174	I	174	GLU	-1	-0.895	-0.972	28.252	0.055	0.055	0.000	0.000	0.000	0.000
175	I	175	LEU	0	0.026	0.021	25.866	0.005	0.005	0.000	0.000	0.000	0.000
176	I	176	GLY	0	-0.014	0.000	25.061	0.005	0.005	0.000	0.000	0.000	0.000
177	I	177	LYS	1	0.806	0.908	24.779	-0.062	-0.062	0.000	0.000	0.000	0.000
178	I	178	VAL	0	-0.014	-0.009	19.589	0.007	0.007	0.000	0.000	0.000	0.000
179	I	179	ASP	-1	-0.869	-0.924	18.717	0.124	0.124	0.000	0.000	0.000	0.000
180	I	180	GLY	0	-0.009	-0.004	18.258	0.014	0.014	0.000	0.000	0.000	0.000
181	I	181	ALA	0	0.056	0.033	14.153	0.005	0.005	0.000	0.000	0.000	0.000
182	I	182	MET	0	-0.090	-0.048	15.563	0.004	0.004	0.000	0.000	0.000	0.000
183	I	183	SER	0	-0.017	0.009	17.053	-0.020	-0.020	0.000	0.000	0.000	0.000
184	I	184	ILE	0	-0.031	-0.034	18.718	0.005	0.005	0.000	0.000	0.000	0.000
185	I	185	ALA	0	0.007	0.015	21.392	-0.008	-0.008	0.000	0.000	0.000	0.000
186	I	186	HIS	0	-0.021	-0.009	24.090	-0.003	-0.003	0.000	0.000	0.000	0.000
187	I	187	ALA	0	0.007	0.012	27.163	0.002	0.002	0.000	0.000	0.000	0.000
188	I	188	ILE	0	0.032	0.014	28.066	-0.005	-0.005	0.000	0.000	0.000	0.000
189	I	189	THR	0	0.003	0.005	29.555	0.004	0.004	0.000	0.000	0.000	0.000
190	I	190	THR	0	-0.020	-0.016	28.775	-0.002	-0.002	0.000	0.000	0.000	0.000
191	I	191	HIS	0	0.067	0.038	31.368	0.000	0.000	0.000	0.000	0.000	0.000
192	I	192	GLN	0	0.031	0.011	35.082	0.001	0.001	0.000	0.000	0.000	0.000
193	I	193	VAL	0	-0.040	-0.022	37.419	0.000	0.000	0.000	0.000	0.000	0.000
194	I	194	ASP	-1	-0.853	-0.905	39.809	0.029	0.029	0.000	0.000	0.000	0.000
195	I	195	SER	0	0.039	0.008	42.986	0.000	0.000	0.000	0.000	0.000	0.000
196	I	196	ASP	-1	-0.962	-0.982	43.059	0.027	0.027	0.000	0.000	0.000	0.000
197	I	197	ILE	0	0.027	0.001	45.162	0.000	0.000	0.000	0.000	0.000	0.000
198	I	198	ASP	-1	-0.871	-0.927	48.968	0.018	0.018	0.000	0.000	0.000	0.000
199	I	199	TRP	0	0.005	-0.028	49.890	-0.001	-0.001	0.000	0.000	0.000	0.000
200	I	200	PHE	0	-0.031	-0.001	54.533	-0.001	-0.001	0.000	0.000	0.000	0.000
201	I	201	THR	0	0.013	0.002	54.495	0.000	0.000	0.000	0.000	0.000	0.000
202	I	202	ALA	0	0.018	0.019	53.772	0.000	0.000	0.000	0.000	0.000	0.000
203	I	203	VAL	0	-0.077	-0.032	55.754	0.000	0.000	0.000	0.000	0.000	0.000
204	I	204	ASP	-1	-0.922	-0.962	59.016	0.013	0.013	0.000	0.000	0.000	0.000
205	I	205	ASP	-1	-0.983	-0.980	56.495	0.015	0.015	0.000	0.000	0.000	0.000
206	I	206	LEU	0	-0.125	-0.053	56.926	0.000	0.000	0.000	0.000	0.000	0.000
207	I	215	GLY	0	-0.008	-0.014	42.308	0.000	0.000	0.000	0.000	0.000	0.000
208	I	216	THR	0	-0.037	-0.003	42.539	-0.001	-0.001	0.000	0.000	0.000	0.000
209	I	217	GLN	0	-0.007	-0.018	41.326	0.002	0.002	0.000	0.000	0.000	0.000
210	I	218	GLU	-1	-0.866	-0.920	36.802	0.040	0.040	0.000	0.000	0.000	0.000
211	I	219	PHE	0	0.043	0.008	41.040	0.000	0.000	0.000	0.000	0.000	0.000
212	I	220	SER	0	-0.057	-0.033	41.225	0.001	0.001	0.000	0.000	0.000	0.000
213	I	221	SER	0	-0.001	-0.019	36.297	0.002	0.002	0.000	0.000	0.000	0.000
214	I	222	GLY	0	0.037	0.031	35.478	-0.002	-0.002	0.000	0.000	0.000	0.000
215	I	223	VAL	0	0.016	0.008	29.811	0.003	0.003	0.000	0.000	0.000	0.000
216	I	224	PHE	0	-0.054	-0.033	29.048	-0.001	-0.001	0.000	0.000	0.000	0.000
217	I	225	TYR	0	0.028	0.013	20.469	0.000	0.000	0.000	0.000	0.000	0.000
218	I	226	ARG	1	0.767	0.859	23.371	-0.081	-0.081	0.000	0.000	0.000	0.000
219	I	227	TYR	0	0.015	0.030	15.686	-0.001	-0.001	0.000	0.000	0.000	0.000
220	I	228	ALA	0	-0.005	-0.024	18.217	-0.013	-0.013	0.000	0.000	0.000	0.000
221	I	229	ASN	0	-0.053	-0.026	13.476	0.017	0.017	0.000	0.000	0.000	0.000
222	I	230	ILE	0	0.032	0.002	11.781	-0.023	-0.023	0.000	0.000	0.000	0.000
223	I	231	ASN	0	0.053	0.038	10.886	0.079	0.079	0.000	0.000	0.000	0.000
224	I	232	LEU	0	0.048	0.015	6.201	-0.002	-0.002	0.000	0.000	0.000	0.000
225	I	233	ALA	0	0.040	0.022	7.825	-0.007	-0.007	0.000	0.000	0.000	0.000
226	I	234	GLN	0	0.022	0.011	8.767	-0.064	-0.064	0.000	0.000	0.000	0.000
227	I	235	LEU	0	-0.034	-0.014	10.911	-0.046	-0.046	0.000	0.000	0.000	0.000
228	I	236	GLN	0	-0.037	-0.032	5.344	0.215	0.215	0.000	0.000	0.000	0.000
229	I	237	GLU	-1	-0.934	-0.952	10.178	0.208	0.208	0.000	0.000	0.000	0.000
230	I	238	ASN	0	-0.051	-0.045	12.742	-0.037	-0.037	0.000	0.000	0.000	0.000
231	I	239	LEU	0	-0.043	-0.028	12.724	-0.031	-0.031	0.000	0.000	0.000	0.000
232	I	240	GLY	0	-0.006	-0.007	14.964	-0.022	-0.022	0.000	0.000	0.000	0.000
233	I	241	GLY	0	-0.018	-0.007	11.266	-0.010	-0.010	0.000	0.000	0.000	0.000
234	I	242	ALA	0	-0.034	0.004	10.380	-0.007	-0.007	0.000	0.000	0.000	0.000
235	I	243	SER	0	0.054	0.023	7.035	0.076	0.076	0.000	0.000	0.000	0.000
236	I	244	ARG	1	0.915	0.935	1.987	-3.466	-3.497	6.492	-1.663	-4.798	0.003
237	I	245	GLU	-1	-0.896	-0.948	5.417	-0.289	-0.289	0.000	0.000	0.000	0.000
238	I	246	GLN	0	0.045	0.010	8.145	0.068	0.068	0.000	0.000	0.000	0.000
239	I	247	ALA	0	-0.019	0.002	7.840	0.028	0.028	0.000	0.000	0.000	0.000
240	I	248	LEU	0	-0.007	-0.006	5.689	0.039	0.039	0.000	0.000	0.000	0.000
241	I	249	GLU	-1	-0.826	-0.907	9.686	0.056	0.056	0.000	0.000	0.000	0.000
242	I	250	ILE	0	0.006	0.006	12.953	0.012	0.012	0.000	0.000	0.000	0.000
243	I	251	ALA	0	-0.016	-0.021	11.775	0.000	0.000	0.000	0.000	0.000	0.000
244	I	252	THR	0	0.000	0.001	12.853	0.011	0.011	0.000	0.000	0.000	0.000
245	I	253	HIS	0	0.032	0.027	15.108	0.004	0.004	0.000	0.000	0.000	0.000
246	I	254	VAL	0	-0.022	-0.008	16.794	-0.008	-0.008	0.000	0.000	0.000	0.000
247	I	255	VAL	0	-0.008	-0.007	14.826	-0.006	-0.006	0.000	0.000	0.000	0.000
248	I	256	HIS	0	0.063	0.041	17.948	-0.004	-0.004	0.000	0.000	0.000	0.000
249	I	257	MET	0	-0.011	0.008	20.867	-0.008	-0.008	0.000	0.000	0.000	0.000
250	I	258	LEU	0	-0.034	-0.009	19.685	-0.008	-0.008	0.000	0.000	0.000	0.000
251	I	259	ALA	0	-0.005	-0.009	21.587	-0.006	-0.006	0.000	0.000	0.000	0.000
252	I	260	THR	0	-0.056	-0.039	23.357	-0.008	-0.008	0.000	0.000	0.000	0.000
253	I	261	GLU	-1	-0.918	-0.946	26.172	0.052	0.052	0.000	0.000	0.000	0.000
254	I	262	VAL	0	-0.037	-0.021	28.184	0.003	0.003	0.000	0.000	0.000	0.000
255	I	263	PRO	0	-0.020	-0.003	30.641	-0.002	-0.002	0.000	0.000	0.000	0.000
256	I	264	GLY	0	0.000	0.002	33.066	-0.002	-0.002	0.000	0.000	0.000	0.000
257	I	265	ALA	0	0.027	0.005	35.581	0.001	0.001	0.000	0.000	0.000	0.000
258	I	266	LYS	1	0.880	0.947	36.571	-0.035	-0.035	0.000	0.000	0.000	0.000
259	I	267	GLN	0	0.070	0.033	32.490	0.004	0.004	0.000	0.000	0.000	0.000
260	I	268	ARG	1	0.806	0.900	28.291	-0.060	-0.060	0.000	0.000	0.000	0.000
261	I	269	THR	0	0.018	0.009	32.839	-0.001	-0.001	0.000	0.000	0.000	0.000
262	I	270	TYR	0	0.005	0.003	33.059	-0.003	-0.003	0.000	0.000	0.000	0.000
263	I	271	ALA	0	-0.044	-0.015	32.429	0.001	0.001	0.000	0.000	0.000	0.000
264	I	272	ALA	0	0.003	-0.002	32.973	0.001	0.001	0.000	0.000	0.000	0.000
265	I	273	PHE	0	-0.019	0.010	34.590	-0.002	-0.002	0.000	0.000	0.000	0.000
266	I	274	ASN	0	0.077	0.035	29.569	0.000	0.000	0.000	0.000	0.000	0.000
267	I	275	PRO	0	0.016	0.003	26.255	-0.001	-0.001	0.000	0.000	0.000	0.000
268	I	276	ALA	0	-0.007	-0.026	24.487	0.003	0.003	0.000	0.000	0.000	0.000
269	I	277	ASP	-1	-0.868	-0.919	26.490	0.062	0.062	0.000	0.000	0.000	0.000
270	I	278	MET	0	-0.005	0.008	21.388	-0.001	-0.001	0.000	0.000	0.000	0.000
271	I	279	VAL	0	-0.010	-0.006	18.398	0.001	0.001	0.000	0.000	0.000	0.000
272	I	280	MET	0	0.004	0.019	15.322	-0.006	-0.006	0.000	0.000	0.000	0.000
273	I	281	VAL	0	-0.028	-0.007	11.693	-0.008	-0.008	0.000	0.000	0.000	0.000
274	I	282	ASN	0	-0.013	-0.020	11.570	-0.037	-0.037	0.000	0.000	0.000	0.000
275	I	283	PHE	0	-0.003	0.012	5.796	-0.007	-0.007	0.000	0.000	0.000	0.000
276	I	284	SER	0	-0.032	-0.036	8.004	0.021	0.021	0.000	0.000	0.000	0.000
277	I	285	ASP	-1	-0.821	-0.916	6.715	-1.016	-1.016	0.000	0.000	0.000	0.000
278	I	286	MET	0	-0.017	-0.010	8.952	0.029	0.029	0.000	0.000	0.000	0.000
279	I	287	PRO	0	-0.049	0.010	12.545	0.037	0.037	0.000	0.000	0.000	0.000
280	I	288	LEU	0	0.055	0.012	14.215	-0.022	-0.022	0.000	0.000	0.000	0.000
281	I	289	SER	0	-0.016	-0.009	16.966	0.020	0.020	0.000	0.000	0.000	0.000
282	I	290	MET	0	0.037	0.011	18.480	-0.011	-0.011	0.000	0.000	0.000	0.000
283	I	291	ALA	0	0.007	0.004	21.671	-0.007	-0.007	0.000	0.000	0.000	0.000
284	I	292	ASN	0	0.019	0.001	24.724	-0.006	-0.006	0.000	0.000	0.000	0.000
285	I	293	ALA	0	-0.027	0.007	25.054	-0.005	-0.005	0.000	0.000	0.000	0.000
286	I	294	PHE	0	-0.030	-0.030	25.273	-0.003	-0.003	0.000	0.000	0.000	0.000
287	I	295	GLU	-1	-0.923	-0.919	29.719	0.034	0.034	0.000	0.000	0.000	0.000
288	I	296	LYS	1	0.996	0.987	31.429	-0.037	-0.037	0.000	0.000	0.000	0.000
289	I	297	ALA	0	-0.030	-0.012	33.188	0.002	0.002	0.000	0.000	0.000	0.000
290	I	298	VAL	0	-0.017	-0.011	31.527	-0.002	-0.002	0.000	0.000	0.000	0.000
291	I	299	LYS	1	0.826	0.915	34.614	-0.032	-0.032	0.000	0.000	0.000	0.000
292	I	300	ALA	0	-0.016	-0.006	37.243	0.001	0.001	0.000	0.000	0.000	0.000
293	I	301	LYS	1	0.943	0.971	34.448	-0.043	-0.043	0.000	0.000	0.000	0.000
294	I	302	ASP	-1	-0.901	-0.933	38.380	0.031	0.031	0.000	0.000	0.000	0.000
295	I	303	GLY	0	0.093	0.056	37.934	0.002	0.002	0.000	0.000	0.000	0.000
296	I	304	PHE	0	-0.005	-0.041	34.401	0.000	0.000	0.000	0.000	0.000	0.000
297	I	305	LEU	0	0.017	0.021	29.045	0.003	0.003	0.000	0.000	0.000	0.000
298	I	306	GLN	0	0.130	0.051	30.606	0.007	0.007	0.000	0.000	0.000	0.000
299	I	307	PRO	0	-0.060	-0.027	31.322	0.002	0.002	0.000	0.000	0.000	0.000
300	I	308	SER	0	0.014	0.009	29.223	0.001	0.001	0.000	0.000	0.000	0.000
301	I	309	ILE	0	0.038	0.013	25.643	0.004	0.004	0.000	0.000	0.000	0.000
302	I	310	GLN	0	0.005	0.018	26.716	0.004	0.004	0.000	0.000	0.000	0.000
303	I	311	ALA	0	-0.033	-0.016	28.079	0.002	0.002	0.000	0.000	0.000	0.000
304	I	312	PHE	0	-0.018	-0.023	19.418	0.000	0.000	0.000	0.000	0.000	0.000
305	I	313	ASN	0	0.086	0.031	23.261	0.018	0.018	0.000	0.000	0.000	0.000
306	I	314	GLN	0	0.021	0.012	23.726	0.001	0.001	0.000	0.000	0.000	0.000
307	I	315	TYR	0	-0.057	-0.035	23.123	-0.003	-0.003	0.000	0.000	0.000	0.000
308	I	316	TRP	0	0.082	0.027	14.464	-0.001	-0.001	0.000	0.000	0.000	0.000
309	I	317	ASP	-1	-0.805	-0.909	20.020	0.102	0.102	0.000	0.000	0.000	0.000
310	I	318	ARG	1	0.867	0.920	21.303	-0.055	-0.055	0.000	0.000	0.000	0.000
311	I	319	VAL	0	0.007	0.010	18.400	-0.008	-0.008	0.000	0.000	0.000	0.000
312	I	320	ALA	0	0.005	0.005	16.678	-0.007	-0.007	0.000	0.000	0.000	0.000
313	I	321	ASN	0	-0.032	-0.025	17.410	-0.013	-0.013	0.000	0.000	0.000	0.000
314	I	322	GLY	0	-0.006	0.003	19.779	-0.011	-0.011	0.000	0.000	0.000	0.000
315	I	323	TYR	0	-0.058	-0.040	17.180	-0.013	-0.013	0.000	0.000	0.000	0.000
316	I	324	GLY	0	-0.013	0.016	15.796	-0.015	-0.015	0.000	0.000	0.000	0.000
317	I	325	LEU	0	-0.049	-0.017	12.479	-0.011	-0.011	0.000	0.000	0.000	0.000
318	I	326	ASN	0	-0.008	-0.007	10.578	0.038	0.038	0.000	0.000	0.000	0.000
319	I	327	GLY	0	0.019	0.024	7.633	0.102	0.102	0.000	0.000	0.000	0.000
320	I	328	ALA	0	0.018	0.010	7.490	-0.197	-0.197	0.000	0.000	0.000	0.000
321	I	329	ALA	0	0.011	-0.025	9.146	-0.088	-0.088	0.000	0.000	0.000	0.000
322	I	330	ALA	0	0.000	0.021	12.604	-0.037	-0.037	0.000	0.000	0.000	0.000
323	I	331	GLN	0	0.037	-0.002	15.154	-0.024	-0.024	0.000	0.000	0.000	0.000
324	I	332	PHE	0	-0.042	-0.011	18.686	-0.011	-0.011	0.000	0.000	0.000	0.000
325	I	333	SER	0	0.018	-0.016	21.570	-0.005	-0.005	0.000	0.000	0.000	0.000
326	I	334	LEU	0	-0.006	0.015	25.042	-0.002	-0.002	0.000	0.000	0.000	0.000
327	I	335	SER	0	-0.035	-0.018	28.100	-0.007	-0.007	0.000	0.000	0.000	0.000
328	I	336	ASP	-1	-0.937	-0.957	28.934	0.052	0.052	0.000	0.000	0.000	0.000
329	I	337	VAL	0	-0.053	-0.025	28.512	-0.003	-0.003	0.000	0.000	0.000	0.000
330	I	338	ASP	-1	-0.871	-0.939	29.240	0.047	0.047	0.000	0.000	0.000	0.000
331	I	339	PRO	0	-0.029	-0.013	25.099	0.006	0.006	0.000	0.000	0.000	0.000
332	I	340	ILE	0	-0.077	-0.042	19.536	-0.002	-0.002	0.000	0.000	0.000	0.000
333	I	341	THR	0	-0.051	-0.024	21.515	0.009	0.009	0.000	0.000	0.000	0.000
334	I	342	ALA	0	0.020	0.018	17.071	0.001	0.001	0.000	0.000	0.000	0.000
335	I	343	GLN	0	0.004	0.012	13.224	0.035	0.035	0.000	0.000	0.000	0.000
336	I	344	VAL	0	-0.015	-0.017	14.601	0.065	0.065	0.000	0.000	0.000	0.000
337	I	345	LYS	1	0.880	0.952	11.848	-0.339	-0.339	0.000	0.000	0.000	0.000
338	I	346	GLN	0	0.039	0.014	16.887	0.006	0.006	0.000	0.000	0.000	0.000
339	I	347	MET	0	-0.031	-0.017	15.562	-0.012	-0.012	0.000	0.000	0.000	0.000
340	I	348	PRO	0	0.038	0.021	20.553	-0.006	-0.006	0.000	0.000	0.000	0.000
341	I	349	THR	0	0.011	-0.002	22.675	-0.007	-0.007	0.000	0.000	0.000	0.000
342	I	350	LEU	0	0.039	0.021	20.746	0.010	0.010	0.000	0.000	0.000	0.000
343	I	351	GLU	-1	-0.825	-0.935	20.025	0.075	0.075	0.000	0.000	0.000	0.000
344	I	352	GLN	0	0.014	0.007	19.147	0.009	0.009	0.000	0.000	0.000	0.000
345	I	353	LEU	0	0.050	0.029	15.503	0.014	0.014	0.000	0.000	0.000	0.000
346	I	354	LYS	1	0.808	0.901	15.229	-0.047	-0.047	0.000	0.000	0.000	0.000
347	I	355	SER	0	-0.013	-0.013	14.810	-0.004	-0.004	0.000	0.000	0.000	0.000
348	I	356	TRP	0	0.002	0.029	10.580	0.012	0.012	0.000	0.000	0.000	0.000
349	I	357	VAL	0	-0.032	-0.022	10.756	0.078	0.078	0.000	0.000	0.000	0.000
350	I	358	ARG	1	0.879	0.924	9.958	-0.037	-0.037	0.000	0.000	0.000	0.000
351	I	359	ASN	0	-0.021	-0.006	9.387	-0.059	-0.059	0.000	0.000	0.000	0.000
352	I	360	ASN	0	0.016	-0.001	3.186	-1.671	-1.159	0.015	-0.128	-0.399	0.000
353	I	361	GLY	0	0.035	0.023	6.257	0.622	0.622	0.000	0.000	0.000	0.000
354	I	362	GLU	-1	-0.964	-0.988	7.320	-0.088	-0.088	0.000	0.000	0.000	0.000
355	I	363	ALA	0	-0.030	-0.013	10.341	-0.058	-0.058	0.000	0.000	0.000	0.000

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