FMO DATABASE

FMODB ID: QYM9Y

Calculation Name: 3U1V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U1V

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-22

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	327
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4914457.302333
FMO2-HF: Nuclear repulsion	4784112.581945
FMO2-HF: Total energy	-130344.720387
FMO2-MP2: Total energy	-130722.394177

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.
-8.632	-3.659	4.547	-1.738	-7.78	-0.018

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 : -0.002 / q_NPA : -0.011

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	THR	0	0.024	0.014	3.489	0.125	2.290	0.015	-1.068	-1.112	-0.002
4	A	4	ILE	0	-0.063	-0.029	6.124	-0.193	-0.193	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.031	0.014	8.418	0.059	0.059	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.041	-0.032	11.810	0.001	0.001	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.010	0.012	14.224	0.009	0.009	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.029	-0.011	16.378	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.009	-0.008	19.895	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.027	0.040	23.631	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.027	-0.026	24.944	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.005	0.003	27.016	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.007	-0.013	27.324	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.009	-0.001	21.380	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.028	0.011	24.984	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.077	0.028	24.403	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.061	0.023	24.016	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.878	0.932	20.659	0.128	0.128	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.055	0.012	18.895	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.021	0.023	19.467	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.008	-0.001	19.917	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.102	-0.059	16.903	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.000	0.015	15.124	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.941	0.976	14.917	0.189	0.189	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.031	0.013	12.845	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.027	0.000	9.209	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.021	0.028	9.707	-0.156	-0.156	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.941	-0.969	9.849	-0.559	-0.559	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.028	0.002	7.179	-0.278	-0.278	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.037	-0.010	5.159	-0.574	-0.524	-0.001	0.000	-0.049	0.000
31	A	31	HIS	1	0.823	0.913	4.320	0.699	0.878	0.000	-0.021	-0.157	0.000
32	A	32	GLU	-1	-0.944	-0.967	3.785	-1.795	-1.217	0.016	-0.119	-0.475	0.000
33	A	33	TYR	0	-0.074	-0.046	2.371	-2.023	-0.170	2.010	-1.011	-2.852	-0.010
34	A	34	ASN	0	0.030	0.025	2.755	-0.758	-0.497	2.475	0.228	-2.964	-0.007
35	A	35	CYS	0	-0.022	0.010	4.320	-0.675	-0.788	0.032	0.253	-0.171	0.001
36	A	36	TYR	0	0.013	0.002	7.178	0.065	0.065	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.010	-0.012	9.521	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	0.018	13.431	0.021	0.021	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.026	0.008	16.554	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.032	0.022	20.002	0.014	0.014	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.750	-0.902	22.399	-0.057	-0.057	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.028	-0.039	24.963	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.008	0.001	24.619	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.000	0.000	26.914	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.035	-0.014	28.871	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.066	-0.009	30.088	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.015	-0.004	32.822	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.027	-0.001	34.548	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.003	-0.013	31.780	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.855	-0.913	35.021	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.003	0.004	34.474	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.013	0.004	33.749	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.852	-0.938	33.589	-0.068	-0.068	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.039	-0.017	28.495	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.955	0.970	29.022	0.046	0.046	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.053	0.026	28.690	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.011	-0.014	27.627	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.023	-0.009	23.521	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.885	0.945	23.403	0.079	0.079	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.880	0.946	23.769	0.074	0.074	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.010	0.006	20.523	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.033	0.015	19.319	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.067	0.041	19.188	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.038	-0.018	20.639	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.018	-0.026	14.867	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.033	0.027	15.078	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.041	0.000	17.145	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.047	-0.047	15.974	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.001	-0.011	15.092	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.077	-0.019	10.949	-0.082	-0.082	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.776	-0.917	9.314	-0.593	-0.593	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.005	0.017	9.463	-0.111	-0.111	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.075	-0.036	9.920	0.054	0.054	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.037	-0.027	5.272	-0.606	-0.606	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.011	0.010	5.316	-0.348	-0.348	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.053	-0.025	7.807	0.141	0.141	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.014	-0.004	10.698	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.045	0.010	13.973	0.023	0.023	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.064	0.033	17.017	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.022	0.011	20.329	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.075	-0.029	21.218	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.918	-0.956	21.501	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.054	-0.029	18.355	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.005	0.003	21.736	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.034	0.010	20.504	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	HIS	0	0.024	-0.007	17.910	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.018	0.007	22.355	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.029	-0.016	24.356	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.032	0.004	21.752	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.026	0.013	23.664	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	TRP	0	0.028	0.028	25.451	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.004	0.004	24.382	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.015	0.003	21.641	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.009	-0.012	26.199	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.089	-0.029	29.464	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.065	-0.024	26.471	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.045	-0.017	28.474	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.025	-0.008	30.029	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.077	0.019	33.152	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.045	0.025	35.467	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.863	-0.919	29.514	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.023	0.010	29.576	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.894	-0.948	32.612	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.855	0.930	31.730	0.018	0.018	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.027	-0.007	28.458	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.042	-0.056	31.679	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.034	0.015	28.791	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.031	0.013	32.263	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.960	0.971	34.271	0.026	0.026	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.978	-0.977	33.896	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.062	-0.027	33.301	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.020	-0.014	37.396	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.010	0.007	39.357	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.041	-0.004	42.044	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.919	0.961	40.550	0.035	0.035	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.881	-0.936	44.850	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.040	-0.016	44.821	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.005	-0.002	38.332	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.021	0.007	36.135	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.052	0.011	36.617	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.027	0.007	33.179	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.002	-0.016	32.123	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.022	0.001	32.447	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.038	-0.024	31.242	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.008	0.003	24.663	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.035	0.015	25.715	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.020	0.018	24.451	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.059	0.015	23.809	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.031	-0.018	18.457	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.026	-0.004	20.179	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.008	-0.002	19.285	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.065	-0.028	18.290	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.032	-0.002	14.637	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.006	-0.007	14.229	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.040	-0.011	15.060	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.021	0.002	11.127	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.042	-0.003	10.075	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.013	-0.002	9.149	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.772	-0.884	6.468	-1.079	-1.079	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.018	0.005	7.690	0.084	0.084	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.048	0.010	10.687	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.038	-0.019	12.702	0.016	0.016	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.008	0.013	15.508	0.018	0.018	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.048	-0.025	18.992	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.866	-0.946	21.228	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.060	0.021	24.987	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.022	0.019	22.641	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.969	0.990	21.240	0.050	0.050	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.059	0.041	24.088	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.047	0.030	22.700	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.022	0.009	16.711	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.894	-0.960	21.069	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.033	0.032	23.424	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.009	-0.018	18.460	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.898	0.957	17.383	0.035	0.035	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.841	-0.907	20.566	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.115	-0.067	22.799	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.027	0.016	18.369	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.874	-0.935	20.484	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.731	0.837	22.239	0.019	0.019	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.006	-0.034	21.695	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.139	0.074	18.038	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.834	0.936	22.530	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.868	0.938	25.491	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.019	-0.007	25.359	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.029	0.029	23.706	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.982	-0.987	16.029	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.108	-0.057	17.715	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.027	-0.028	15.929	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.042	0.018	10.841	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.040	-0.017	13.830	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.008	0.015	13.118	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.904	-0.979	12.554	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.046	-0.031	13.527	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.950	0.979	10.523	0.337	0.337	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.003	-0.010	13.425	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.055	-0.029	16.085	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.896	0.965	16.778	0.231	0.231	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.047	0.030	18.490	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.036	0.009	21.767	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.024	0.000	24.114	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.927	0.955	22.827	0.102	0.102	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.003	0.025	25.268	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.019	-0.022	28.034	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.009	-0.001	31.652	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.026	-0.005	33.374	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.065	-0.047	35.919	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.794	-0.911	37.533	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.027	0.050	35.491	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.011	0.000	35.764	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.845	0.919	34.655	0.044	0.044	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.016	0.007	29.144	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.070	-0.005	28.947	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.057	-0.038	28.214	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.056	0.018	26.352	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.034	-0.007	30.485	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.874	-0.940	32.996	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.005	-0.008	35.430	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.005	0.011	38.530	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.060	0.019	36.310	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.885	0.934	36.256	0.045	0.045	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.004	0.023	35.037	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	TYR	0	0.043	0.017	30.620	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.003	-0.007	29.873	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.037	-0.012	28.138	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.018	-0.008	21.707	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.005	0.002	26.442	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.805	-0.896	28.990	-0.085	-0.085	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.784	-0.847	31.722	-0.077	-0.077	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.084	0.019	34.403	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.978	0.983	35.780	0.055	0.055	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.067	-0.066	35.647	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.037	0.024	31.285	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.804	-0.896	34.974	-0.065	-0.065	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.865	0.938	38.170	0.057	0.057	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.842	0.926	34.061	0.080	0.080	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.032	0.035	32.914	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.861	0.909	36.837	0.062	0.062	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.103	-0.059	40.345	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.020	0.012	37.335	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.003	-0.007	39.302	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.028	-0.040	40.106	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.874	-0.890	42.012	-0.038	-0.038	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.054	0.006	44.794	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.853	-0.905	45.573	-0.030	-0.030	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.031	0.001	46.102	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.032	-0.018	43.429	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.023	-0.015	37.766	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.903	0.945	38.430	0.031	0.031	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.016	-0.030	31.535	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.859	-0.934	36.476	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.930	0.965	31.126	0.055	0.055	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.914	-0.958	36.143	-0.034	-0.034	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.010	-0.005	39.315	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.821	0.926	39.695	0.038	0.038	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.056	0.087	36.760	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.016	-0.024	35.827	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.016	0.003	36.299	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.001	-0.039	34.250	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.022	0.005	31.057	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.031	-0.020	31.426	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.027	0.025	32.254	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.013	-0.006	27.313	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.024	-0.015	27.473	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.020	-0.001	27.492	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.030	-0.016	27.699	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.065	-0.034	22.846	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.051	-0.040	23.044	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.007	0.009	25.052	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.016	0.001	24.177	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.032	-0.009	25.021	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	SER	0	0.028	0.031	28.108	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	ILE	0	0.052	0.006	29.020	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.879	-0.941	31.307	-0.047	-0.047	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.967	-0.978	31.679	-0.067	-0.067	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.013	-0.003	30.854	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.871	-0.929	34.584	-0.040	-0.040	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.905	0.957	37.182	0.035	0.035	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.007	0.015	34.960	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.133	-0.140	35.870	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.843	-0.919	40.416	-0.030	-0.030	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.073	-0.028	43.111	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.892	0.961	41.852	0.043	0.043	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.077	0.030	44.403	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.013	-0.062	41.660	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.017	0.010	41.592	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.031	0.014	41.035	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.036	0.031	34.900	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.835	0.930	37.293	0.048	0.048	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.056	-0.035	37.622	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.777	-0.835	36.074	-0.065	-0.065	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.029	-0.008	31.443	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.004	-0.020	32.677	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	GLN	0	0.018	0.027	33.525	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	VAL	0	0.009	0.018	28.540	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.026	-0.023	28.659	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.003	0.002	28.766	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.829	-0.938	28.820	-0.106	-0.106	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.088	-0.033	23.706	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.067	-0.044	24.936	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.929	0.998	26.754	0.121	0.121	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.001	-0.006	23.592	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.020	-0.009	21.367	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.032	-0.054	23.542	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.928	-0.960	26.615	-0.116	-0.116	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.870	0.934	19.903	0.237	0.237	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.002	-0.013	23.424	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	HIS	0	0.000	-0.016	24.321	0.004	0.004	0.000	0.000	0.000	0.000
289	A	289	HIS	0	0.046	0.027	24.922	0.006	0.006	0.000	0.000	0.000	0.000
290	A	290	TRP	0	-0.021	-0.011	17.738	0.007	0.007	0.000	0.000	0.000	0.000
291	A	291	MET	0	-0.073	-0.035	23.801	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.997	-0.975	26.701	-0.083	-0.083	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.015	0.009	24.245	0.006	0.006	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.899	-0.951	25.445	-0.073	-0.073	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.934	-0.972	19.644	-0.139	-0.139	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.054	-0.035	20.581	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.816	-0.910	20.919	-0.085	-0.085	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.961	0.992	17.387	0.127	0.127	0.000	0.000	0.000	0.000
299	A	299	VAL	0	-0.031	-0.018	15.484	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.049	-0.032	16.603	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.883	-0.925	18.764	-0.048	-0.048	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.937	-0.980	15.335	-0.108	-0.108	0.000	0.000	0.000	0.000
303	A	303	GLY	0	-0.045	-0.023	14.190	0.024	0.024	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.040	0.004	15.108	0.035	0.035	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.960	-0.969	17.474	0.009	0.009	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.858	0.934	10.257	0.139	0.139	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.018	0.011	14.327	0.041	0.041	0.000	0.000	0.000	0.000
308	A	308	ASN	0	0.069	0.024	15.239	0.011	0.011	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.939	1.001	13.411	-0.137	-0.137	0.000	0.000	0.000	0.000
310	A	310	VAL	0	-0.030	-0.022	11.439	0.005	0.005	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.020	0.009	14.530	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.012	-0.027	16.945	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.827	-0.911	16.712	0.052	0.052	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.049	-0.014	15.100	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.050	0.019	17.927	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.846	0.920	20.678	-0.046	-0.046	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.848	0.929	16.490	-0.048	-0.048	0.000	0.000	0.000	0.000
318	A	318	MET	0	0.012	0.019	20.669	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.876	-0.949	23.036	0.010	0.010	0.000	0.000	0.000	0.000
320	A	320	GLN	0	-0.111	-0.051	24.704	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.031	0.020	24.227	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	MET	0	-0.055	-0.030	26.343	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.036	-0.003	28.798	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.017	0.000	28.694	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.007	0.008	30.332	0.002	0.002	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.955	0.967	31.130	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.963	0.988	24.859	-0.035	-0.035	0.000	0.000	0.000	0.000

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