FMO DATABASE

FMODB ID: 9MYR2

Calculation Name: 1LEH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LEH

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SIB4

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	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	364
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5505780.141678
FMO2-HF: Nuclear repulsion	5368043.894889
FMO2-HF: Total energy	-137736.246789
FMO2-MP2: Total energy	-138136.453625

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.
-22.833	-11.998	6.803	-5.551	-12.084	-0.031

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 : 0.025 / q_NPA : 0.014

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	ILE	0	0.051	0.010	3.306	-1.796	0.905	0.161	-0.796	-2.066	0.004
4	A	4	PHE	0	0.043	0.012	4.322	-0.707	-0.475	0.000	-0.012	-0.220	0.000
5	A	5	LYS	1	0.936	0.980	5.804	-0.534	-0.534	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.015	-0.004	2.380	-0.930	-0.944	3.271	-0.737	-2.520	0.002
7	A	7	MET	0	-0.046	-0.036	4.517	-0.224	-0.096	-0.001	-0.019	-0.108	0.000
8	A	8	GLU	-1	-0.898	-0.942	7.070	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.849	0.947	7.174	0.548	0.548	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.100	-0.072	7.379	-0.097	-0.097	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.900	-0.946	10.527	0.084	0.084	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.119	-0.067	7.460	-0.049	-0.049	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.753	-0.825	10.825	0.132	0.132	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.001	-0.012	12.172	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.010	0.003	6.153	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.021	-0.022	10.124	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.036	0.028	6.665	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.058	-0.018	12.780	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.000	-0.024	15.733	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.860	-0.924	17.572	0.037	0.037	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.979	-0.985	21.110	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.007	0.002	21.928	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.033	-0.020	23.442	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.033	0.020	21.072	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.034	-0.004	18.140	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.961	0.962	13.974	0.028	0.028	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.008	-0.001	14.070	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.002	0.009	8.102	0.047	0.047	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.014	0.006	11.550	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.017	-0.002	8.467	0.084	0.084	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.014	-0.019	10.390	-0.086	-0.086	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.000	0.039	10.714	0.017	0.017	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.777	-0.884	12.069	0.032	0.032	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.062	-0.055	15.729	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.015	-0.001	19.085	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.092	-0.058	21.309	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.033	-0.011	22.096	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.012	0.012	21.272	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.012	0.030	16.595	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.010	0.000	18.694	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.009	-0.010	16.498	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.026	0.009	17.513	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.032	0.014	16.241	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.873	0.950	13.119	0.133	0.133	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.029	0.000	15.788	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.037	-0.026	15.080	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.066	0.066	15.859	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.019	-0.031	10.689	0.021	0.021	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.065	-0.029	10.602	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.083	0.042	7.159	0.025	0.025	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.931	-0.963	6.940	-0.287	-0.287	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.894	-0.968	2.558	-13.236	-8.116	1.905	-3.135	-3.889	-0.032
53	A	53	GLU	-1	-0.847	-0.937	4.450	-0.330	0.080	0.022	-0.106	-0.326	-0.001
54	A	54	ALA	0	-0.058	-0.007	7.172	0.083	0.083	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.034	-0.028	3.375	-0.802	0.002	0.399	-0.211	-0.992	0.000
56	A	56	GLU	-1	-0.907	-0.944	3.090	-4.552	-3.386	0.102	-0.320	-0.947	-0.002
57	A	57	ASP	-1	-0.871	-0.963	3.987	-0.650	-0.577	0.003	-0.003	-0.072	0.000
58	A	58	ALA	0	-0.021	-0.007	7.221	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.024	0.016	2.296	-0.395	-0.180	0.941	-0.212	-0.944	-0.002
60	A	60	ARG	1	0.938	0.994	6.156	0.556	0.556	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.037	-0.032	7.605	0.072	0.072	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.019	0.001	9.807	0.021	0.021	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.988	1.001	9.869	0.220	0.220	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.011	0.005	11.542	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.061	-0.027	13.814	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.006	-0.023	14.208	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.080	-0.044	14.188	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.894	0.948	17.855	0.095	0.095	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.020	-0.019	19.415	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.007	0.011	20.670	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.016	0.004	22.130	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.018	-0.005	23.788	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.047	-0.023	25.747	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.049	-0.016	23.866	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.046	-0.028	25.178	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.007	-0.004	21.733	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.057	0.026	18.812	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.003	-0.007	15.234	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.023	-0.014	13.291	0.026	0.026	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.793	0.893	11.462	0.030	0.030	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.034	0.011	12.260	0.060	0.060	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.017	0.003	10.299	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.004	-0.005	12.816	0.052	0.052	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.014	-0.025	10.671	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.010	-0.007	14.898	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.820	-0.929	18.287	-0.093	-0.093	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.056	-0.017	20.086	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.097	-0.056	22.808	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.068	-0.035	24.659	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.862	-0.941	21.714	-0.058	-0.058	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.752	0.887	23.336	0.040	0.040	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.037	0.019	25.158	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.858	-0.941	26.668	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.860	-0.952	27.370	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.013	0.012	20.700	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.019	-0.022	21.591	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.820	0.919	24.572	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.021	0.003	23.237	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.001	0.000	17.914	0.011	0.011	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.053	0.014	21.603	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.900	0.955	24.154	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.013	-0.009	19.485	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.005	-0.002	19.467	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.042	0.038	21.467	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.035	-0.015	23.215	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.050	-0.026	17.110	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.059	-0.024	21.408	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.037	0.020	23.752	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.748	0.831	16.487	-0.124	-0.124	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.035	-0.003	16.375	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.012	0.002	19.508	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.014	0.001	18.710	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.025	-0.011	20.621	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.906	-0.943	20.928	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.828	-0.902	18.043	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.039	-0.042	18.017	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.037	0.024	18.931	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.022	-0.018	20.288	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.017	-0.021	22.891	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.040	0.006	26.356	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.817	-0.904	28.723	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.800	-0.873	24.623	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.062	-0.024	21.704	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.888	-0.940	26.522	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.048	-0.023	27.654	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.017	-0.017	22.181	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.094	-0.050	26.277	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.033	-0.004	28.990	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.874	-0.931	27.154	0.030	0.030	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.052	-0.025	24.710	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.832	-0.913	28.030	0.015	0.015	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.103	-0.065	23.802	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.023	0.003	23.606	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.097	-0.047	24.209	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.002	-0.007	26.323	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.055	0.039	28.245	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.027	0.003	30.851	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.105	0.034	33.939	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.036	-0.012	36.968	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.022	29.683	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.035	0.034	34.668	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.057	-0.019	35.588	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.093	-0.045	38.323	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.069	0.008	34.206	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.012	0.009	33.188	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.057	0.019	29.090	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.028	-0.020	31.206	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.022	-0.001	32.647	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.013	0.012	31.744	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.011	0.004	28.135	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.004	-0.001	30.641	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.093	-0.090	33.381	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.068	0.023	31.381	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.024	0.011	29.677	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.040	-0.045	31.977	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.916	0.965	34.567	0.031	0.031	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.029	0.007	32.014	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.053	-0.023	33.037	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.768	0.881	35.112	0.032	0.032	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.039	0.028	34.413	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.005	-0.003	33.718	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.002	0.016	35.550	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.986	0.992	39.049	0.031	0.031	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.871	-0.926	35.362	-0.043	-0.043	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.106	-0.044	37.662	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.037	-0.038	39.193	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.019	0.032	42.015	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.067	-0.044	43.528	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.871	-0.933	40.945	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.019	0.023	42.364	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.040	-0.039	39.451	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.963	-0.986	43.518	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.052	-0.022	47.121	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.060	-0.011	42.034	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.013	0.000	43.456	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.010	-0.020	37.634	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.006	0.001	36.999	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.014	-0.020	34.826	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.012	-0.007	30.014	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.010	0.011	32.084	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.010	-0.036	33.206	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.038	0.026	32.415	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.026	0.002	32.832	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.016	-0.003	29.726	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.073	0.050	33.036	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.893	0.958	34.572	0.038	0.038	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.021	-0.025	36.232	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.021	0.011	33.762	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	CYS	0	-0.005	-0.007	37.101	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.984	1.000	39.905	0.033	0.033	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.846	0.917	38.257	0.034	0.034	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.032	0.020	37.954	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.049	0.038	42.118	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.041	-0.039	45.112	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.750	-0.849	43.373	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.001	0.017	46.153	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.010	0.006	43.484	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.920	0.949	45.057	0.033	0.033	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.013	0.011	40.518	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.045	0.036	41.021	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.011	-0.014	38.848	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.044	-0.022	35.780	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.753	-0.886	34.400	-0.065	-0.065	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.018	0.006	32.473	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.019	-0.008	35.602	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.976	0.967	37.790	0.046	0.046	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.026	0.010	40.898	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.037	0.028	38.003	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.000	0.003	39.733	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.018	-0.014	41.603	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.014	0.023	42.333	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.039	0.024	40.862	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.042	-0.027	42.977	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.051	-0.029	45.785	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.978	-0.989	44.930	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.918	-0.977	43.260	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.043	0.002	46.665	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.052	-0.018	43.491	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.898	-0.954	44.971	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.016	-0.011	42.536	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.002	0.010	39.782	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.028	-0.022	39.982	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.071	0.006	34.932	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.023	-0.018	34.190	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.012	-0.002	36.217	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.036	-0.016	33.873	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.008	-0.004	30.462	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.031	0.027	35.593	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.019	-0.005	38.999	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.002	-0.008	40.577	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	CYS	0	-0.088	-0.040	40.056	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.785	-0.881	40.817	-0.042	-0.042	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.010	-0.009	35.459	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.022	0.016	30.442	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.017	-0.003	32.349	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.021	0.017	27.919	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	CYS	0	-0.077	-0.022	28.819	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.011	-0.006	28.296	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.003	0.006	24.214	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.064	0.035	21.909	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.054	-0.043	20.916	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.027	-0.003	22.644	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.010	0.022	25.126	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.006	-0.015	24.653	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.765	-0.899	25.827	-0.121	-0.121	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.043	-0.004	28.162	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.008	-0.035	28.716	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.002	0.010	27.033	0.005	0.005	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.019	-0.009	31.117	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.080	-0.045	33.877	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.064	-0.015	31.384	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.946	0.984	35.833	0.049	0.049	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.029	0.005	35.911	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.956	0.988	36.789	0.048	0.048	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.004	0.004	34.360	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.017	-0.008	29.421	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.013	-0.014	30.358	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.021	0.011	29.191	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.019	-0.020	27.837	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.052	-0.004	25.044	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.859	-0.927	19.766	-0.112	-0.112	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.042	-0.026	17.035	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	263	GLN	0	0.016	-0.011	19.985	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.047	-0.010	20.803	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.943	0.980	20.082	0.171	0.171	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.845	-0.940	18.251	-0.274	-0.274	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.029	0.019	17.117	0.025	0.025	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.855	0.912	20.012	0.187	0.187	0.000	0.000	0.000	0.000
269	A	269	HIS	0	0.029	0.032	22.097	0.009	0.009	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.069	0.025	23.216	0.011	0.011	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.908	0.953	21.903	0.146	0.146	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.040	-0.009	26.245	0.009	0.009	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.064	0.023	27.164	0.007	0.007	0.000	0.000	0.000	0.000
274	A	274	HIS	0	-0.010	-0.004	28.787	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.937	-0.972	30.460	-0.060	-0.060	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.085	-0.034	32.158	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	GLY	0	-0.004	0.013	33.531	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.065	-0.043	32.495	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.006	-0.001	32.184	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	280	TYR	0	0.023	0.017	23.047	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.030	0.009	28.899	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.031	-0.029	23.612	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.752	-0.865	21.494	-0.132	-0.132	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.104	-0.080	19.711	0.014	0.014	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.004	0.000	21.953	0.008	0.008	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.013	0.001	24.771	0.007	0.007	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.017	0.003	22.575	0.009	0.009	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.008	-0.006	24.316	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.016	-0.001	25.456	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.001	-0.001	26.391	0.005	0.005	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.036	0.019	21.561	0.004	0.004	0.000	0.000	0.000	0.000
292	A	292	ILE	0	0.015	-0.001	24.723	0.007	0.007	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.041	0.039	27.621	0.006	0.006	0.000	0.000	0.000	0.000
294	A	294	VAL	0	0.050	0.028	24.464	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.046	0.030	25.788	0.005	0.005	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.794	-0.854	27.454	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.778	-0.892	29.720	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.013	0.017	25.790	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	TYR	0	-0.113	-0.056	29.908	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.015	0.022	33.638	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.062	-0.061	32.789	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	ASN	0	0.036	0.013	35.475	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.965	1.002	35.629	0.023	0.023	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.010	-0.015	37.420	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.786	0.845	35.419	0.008	0.008	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.037	0.019	32.998	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	MET	0	-0.025	-0.011	34.029	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.994	0.994	35.903	0.013	0.013	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.817	0.915	31.100	0.012	0.012	0.000	0.000	0.000	0.000
310	A	310	VAL	0	-0.004	0.003	30.801	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.858	-0.901	32.561	-0.030	-0.030	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.021	0.021	33.021	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.033	-0.019	28.828	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.040	-0.003	31.307	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.839	-0.936	34.013	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	316	SER	0	-0.082	-0.043	28.225	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.024	-0.009	28.591	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.896	-0.940	30.848	-0.034	-0.034	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.900	0.938	30.622	0.033	0.033	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.009	0.002	26.298	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	PHE	0	0.040	0.013	29.542	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	322	ALA	0	-0.054	-0.030	32.380	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	ILE	0	-0.009	-0.009	27.420	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.044	-0.035	29.580	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.852	0.915	30.556	0.042	0.042	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.670	0.830	28.066	0.042	0.042	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.785	-0.873	28.468	-0.045	-0.045	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.001	0.009	30.165	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	VAL	0	-0.068	-0.028	25.992	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	330	PRO	0	0.043	0.041	24.785	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	SER	0	0.071	0.025	25.911	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	TYR	0	-0.026	-0.026	19.767	0.004	0.004	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.002	0.006	21.489	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.027	0.009	22.714	0.003	0.003	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.030	-0.005	22.312	0.007	0.007	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.818	-0.887	17.714	-0.137	-0.137	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.952	0.982	20.670	0.080	0.080	0.000	0.000	0.000	0.000
338	A	338	MET	0	-0.013	0.002	23.209	0.010	0.010	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.011	0.000	20.599	0.008	0.008	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.831	-0.913	18.176	-0.080	-0.080	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.911	-0.961	21.563	-0.029	-0.029	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.776	0.894	24.816	0.027	0.027	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.057	0.025	19.376	0.006	0.006	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.008	0.009	23.478	0.008	0.008	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.896	0.936	25.001	0.026	0.026	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.006	-0.006	26.836	0.003	0.003	0.000	0.000	0.000	0.000
347	A	347	ALA	0	0.053	0.023	25.034	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.914	0.962	27.015	0.006	0.006	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.052	-0.029	29.769	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.941	0.975	28.144	-0.014	-0.014	0.000	0.000	0.000	0.000
351	A	351	SER	0	-0.011	-0.001	30.570	0.003	0.003	0.000	0.000	0.000	0.000
352	A	352	GLN	0	-0.041	0.011	31.782	0.002	0.002	0.000	0.000	0.000	0.000
353	A	353	PHE	0	0.035	0.003	34.403	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.009	-0.012	35.060	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	355	GLN	0	-0.021	-0.003	35.518	0.003	0.003	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.921	-0.964	36.225	0.018	0.018	0.000	0.000	0.000	0.000
357	A	357	GLN	0	-0.014	0.012	30.228	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	ARG	1	1.010	0.997	33.857	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	359	ASN	0	-0.014	-0.024	28.500	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	ILE	0	-0.010	-0.018	26.284	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.031	0.030	26.036	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	ASN	0	-0.100	-0.054	29.595	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	363	GLY	0	-0.002	0.000	32.936	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.958	1.009	29.068	-0.008	-0.008	0.000	0.000	0.000	0.000

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