FMO DATABASE

FMODB ID: 76GQK

Calculation Name: 1V43-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V43

Chain ID: A

ChEMBL ID:

UniProt ID: O57758

Base Structure: X-ray

Registration Date: 2023-09-21

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	367
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5755022.956069
FMO2-HF: Nuclear repulsion	5609519.026839
FMO2-HF: Total energy	-145503.92923
FMO2-MP2: Total energy	-145926.610906

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(A:7:VAL)

Summations of interaction energy for fragment #1(A:7:VAL)

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.
-15.983	-23.372	24.096	-9.62	-7.087	-0.074

Interaction energy analysis for fragmet #1(A:7:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.043

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	9	LYS	1	0.921	0.969	2.632	-0.294	3.223	0.786	-1.967	-2.336	-0.005
4	A	10	MET	0	0.016	0.014	5.097	0.241	0.297	-0.001	-0.004	-0.051	0.000
5	A	11	VAL	0	0.003	0.001	8.166	0.114	0.114	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.851	-0.909	11.065	-0.331	-0.331	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.040	-0.017	14.622	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.904	0.968	17.237	0.425	0.425	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.024	-0.013	20.874	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.888	-0.961	23.851	-0.227	-0.227	0.000	0.000	0.000	0.000
11	A	17	ASN	0	-0.034	-0.040	26.929	0.012	0.012	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.018	0.020	25.459	0.007	0.007	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.005	0.006	29.368	0.015	0.015	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.844	0.928	31.080	0.207	0.207	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.953	0.977	33.317	0.151	0.151	0.000	0.000	0.000	0.000
16	A	22	PHE	0	-0.018	0.001	32.392	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.022	0.009	37.871	0.007	0.007	0.000	0.000	0.000	0.000
18	A	24	ASN	0	0.005	-0.005	41.219	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	25	PHE	0	-0.010	0.006	37.195	0.002	0.002	0.000	0.000	0.000	0.000
20	A	26	THR	0	0.001	-0.010	36.414	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.015	0.001	33.953	0.003	0.003	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.035	-0.023	29.521	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	29	ASN	0	-0.029	-0.032	32.832	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.979	0.995	32.443	0.141	0.141	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.009	0.012	26.326	0.004	0.004	0.000	0.000	0.000	0.000
26	A	32	ASN	0	0.019	0.010	27.382	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.003	-0.014	22.792	0.011	0.011	0.000	0.000	0.000	0.000
28	A	34	THR	0	0.017	0.026	20.017	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	35	ILE	0	-0.056	-0.034	16.491	0.028	0.028	0.000	0.000	0.000	0.000
30	A	36	LYS	1	1.010	0.992	16.299	0.184	0.184	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.890	-0.946	11.031	-0.532	-0.532	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.024	0.007	10.618	0.060	0.060	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.851	-0.901	11.271	-0.227	-0.227	0.000	0.000	0.000	0.000
34	A	40	PHE	0	-0.009	-0.011	14.667	-0.081	-0.081	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.011	-0.004	16.701	0.051	0.051	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.007	0.007	19.648	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.048	-0.026	22.605	0.015	0.015	0.000	0.000	0.000	0.000
38	A	44	LEU	0	0.017	0.004	25.228	0.001	0.001	0.000	0.000	0.000	0.000
39	A	45	GLY	0	0.080	0.022	28.401	0.005	0.005	0.000	0.000	0.000	0.000
40	A	46	PRO	0	0.056	0.042	31.824	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.021	-0.014	33.754	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	48	GLY	0	0.014	0.011	34.008	0.006	0.006	0.000	0.000	0.000	0.000
43	A	49	CYS	0	-0.096	0.003	31.818	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.113	0.049	31.604	0.000	0.000	0.000	0.000	0.000	0.000
45	A	51	LYS	1	0.855	0.926	27.196	0.171	0.171	0.000	0.000	0.000	0.000
46	A	52	THR	0	0.028	0.014	26.534	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	53	THR	0	-0.015	-0.005	26.883	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.031	0.002	24.240	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	55	LEU	0	0.025	0.021	20.414	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	56	ARG	1	0.929	0.958	22.548	0.227	0.227	0.000	0.000	0.000	0.000
51	A	57	MET	0	-0.016	0.017	24.034	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	58	ILE	0	-0.016	-0.002	18.985	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	59	ALA	0	-0.026	-0.028	19.237	-0.051	-0.051	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.046	0.015	20.121	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.113	-0.051	22.416	0.024	0.024	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.911	-0.973	24.789	-0.200	-0.200	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.808	-0.899	26.143	-0.323	-0.323	0.000	0.000	0.000	0.000
58	A	64	PRO	0	0.026	0.001	26.933	0.019	0.019	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.096	-0.048	29.821	0.006	0.006	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.911	-0.977	32.174	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.042	0.022	29.514	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	68	ARG	1	0.857	0.928	24.864	0.250	0.250	0.000	0.000	0.000	0.000
63	A	69	ILE	0	-0.006	0.002	20.399	0.003	0.003	0.000	0.000	0.000	0.000
64	A	70	TYR	0	0.017	0.008	19.452	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	71	PHE	0	-0.027	-0.012	14.509	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	72	GLY	0	0.010	-0.001	14.547	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.898	-0.958	15.233	-0.346	-0.346	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.861	0.942	13.476	0.834	0.834	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.762	-0.827	18.629	-0.348	-0.348	0.000	0.000	0.000	0.000
70	A	76	VAL	0	-0.042	-0.053	16.892	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	77	THR	0	-0.032	-0.051	20.279	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	78	TYR	0	-0.001	0.005	23.680	0.011	0.011	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.034	0.012	17.987	0.009	0.009	0.000	0.000	0.000	0.000
74	A	80	PRO	0	0.014	-0.005	20.371	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	81	PRO	0	0.073	0.033	19.070	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	82	LYS	1	0.873	0.940	16.410	0.340	0.340	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.901	-0.955	14.961	-0.616	-0.616	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.826	0.926	15.096	0.439	0.439	0.000	0.000	0.000	0.000
79	A	85	ASN	0	-0.072	-0.017	9.916	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.044	0.043	11.469	-0.154	-0.154	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.020	-0.016	11.897	0.035	0.035	0.000	0.000	0.000	0.000
82	A	88	MET	0	-0.035	-0.007	14.143	0.030	0.030	0.000	0.000	0.000	0.000
83	A	89	VAL	0	-0.030	-0.012	16.308	0.020	0.020	0.000	0.000	0.000	0.000
84	A	90	PHE	0	-0.009	-0.023	18.944	0.016	0.016	0.000	0.000	0.000	0.000
85	A	91	GLN	0	-0.150	-0.083	22.729	0.019	0.019	0.000	0.000	0.000	0.000
86	A	92	SER	0	0.039	0.037	25.936	0.017	0.017	0.000	0.000	0.000	0.000
87	A	93	TYR	0	0.044	0.030	27.782	0.002	0.002	0.000	0.000	0.000	0.000
88	A	94	ALA	0	0.007	-0.015	28.024	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	95	VAL	0	-0.010	0.021	27.845	0.011	0.011	0.000	0.000	0.000	0.000
90	A	96	TRP	0	-0.031	-0.029	25.391	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	97	PRO	0	0.027	0.008	24.008	0.009	0.009	0.000	0.000	0.000	0.000
92	A	98	HIS	0	0.037	0.000	26.975	0.008	0.008	0.000	0.000	0.000	0.000
93	A	99	MET	0	-0.032	0.002	21.359	0.002	0.002	0.000	0.000	0.000	0.000
94	A	100	THR	0	0.064	0.038	20.977	0.001	0.001	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.030	0.021	18.247	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	102	TYR	0	-0.020	-0.095	15.832	-0.063	-0.063	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.843	-0.934	16.950	-0.119	-0.119	0.000	0.000	0.000	0.000
98	A	104	ASN	0	-0.118	-0.057	18.456	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	105	ILE	0	0.022	-0.018	12.793	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.031	0.027	13.687	-0.082	-0.082	0.000	0.000	0.000	0.000
101	A	107	PHE	0	-0.006	-0.003	15.012	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	108	PRO	0	-0.058	-0.031	13.257	0.002	0.002	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.045	0.051	9.606	-0.095	-0.095	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.795	0.873	13.571	0.201	0.201	0.000	0.000	0.000	0.000
105	A	111	ILE	0	0.044	0.023	16.259	0.018	0.018	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.909	0.968	10.420	1.140	1.140	0.000	0.000	0.000	0.000
107	A	113	LYS	1	0.922	0.947	14.536	0.313	0.313	0.000	0.000	0.000	0.000
108	A	114	PHE	0	0.034	0.016	8.351	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.052	0.027	11.861	0.031	0.031	0.000	0.000	0.000	0.000
110	A	116	LYS	1	1.013	0.985	13.462	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	117	ASP	-1	-0.862	-0.927	14.236	0.208	0.208	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.945	-0.965	7.139	0.782	0.782	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.048	-0.042	9.609	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.769	-0.806	11.739	0.214	0.214	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.980	1.001	5.477	-2.747	-2.747	0.000	0.000	0.000	0.000
116	A	122	ARG	1	0.816	0.896	4.081	2.526	2.624	-0.001	-0.009	-0.088	0.000
117	A	123	VAL	0	0.009	0.015	8.190	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.887	0.935	11.662	-0.363	-0.363	0.000	0.000	0.000	0.000
119	A	125	TRP	0	-0.001	0.005	4.495	-0.338	-0.103	-0.001	-0.015	-0.219	0.000
120	A	126	ALA	0	0.018	0.002	9.331	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	127	ALA	0	-0.012	-0.026	10.222	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.915	-0.964	11.364	0.412	0.412	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.016	0.015	7.223	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.074	-0.025	11.830	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	131	GLN	0	-0.040	0.005	14.850	0.002	0.002	0.000	0.000	0.000	0.000
126	A	132	ILE	0	-0.055	-0.039	15.926	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.849	-0.932	15.654	0.166	0.166	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.865	-0.925	18.004	0.145	0.145	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.113	-0.072	20.750	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	136	LEU	0	0.012	0.015	16.235	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	137	ASN	0	-0.004	-0.001	20.313	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.945	0.994	23.482	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	139	TYR	0	0.046	0.016	24.194	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	140	PRO	0	-0.011	-0.012	24.493	0.005	0.005	0.000	0.000	0.000	0.000
135	A	141	ALA	0	0.021	0.011	26.502	0.004	0.004	0.000	0.000	0.000	0.000
136	A	142	GLN	0	0.043	0.032	28.830	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	143	LEU	0	-0.073	-0.033	22.711	0.009	0.009	0.000	0.000	0.000	0.000
138	A	144	SER	0	-0.027	-0.002	27.092	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	145	GLY	0	-0.041	-0.035	27.177	0.001	0.001	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.060	0.024	23.559	0.011	0.011	0.000	0.000	0.000	0.000
141	A	147	GLN	0	0.035	0.031	22.268	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.955	0.993	20.747	0.180	0.180	0.000	0.000	0.000	0.000
143	A	149	GLN	0	0.020	0.008	20.687	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	150	ARG	1	0.926	0.927	18.167	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	151	VAL	0	0.002	0.014	16.854	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.060	-0.031	16.948	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	153	VAL	0	0.039	0.023	13.592	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	154	ALA	0	0.063	0.037	12.490	-0.103	-0.103	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.917	0.957	11.931	0.236	0.236	0.000	0.000	0.000	0.000
150	A	156	ALA	0	-0.028	-0.002	12.702	-0.094	-0.094	0.000	0.000	0.000	0.000
151	A	157	ILE	0	0.038	0.001	8.420	-0.178	-0.178	0.000	0.000	0.000	0.000
152	A	158	VAL	0	-0.008	0.018	7.758	-0.441	-0.441	0.000	0.000	0.000	0.000
153	A	159	VAL	0	-0.075	-0.053	7.392	-0.138	-0.138	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.868	-0.911	1.673	-13.858	-25.153	23.313	-7.625	-4.393	-0.069
155	A	161	PRO	0	-0.087	-0.015	5.852	-0.245	-0.245	0.000	0.000	0.000	0.000
156	A	162	ASP	-1	-0.815	-0.932	8.016	-2.676	-2.676	0.000	0.000	0.000	0.000
157	A	163	VAL	0	-0.028	-0.020	9.683	0.221	0.221	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.027	0.000	11.806	0.003	0.003	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.009	-0.001	13.632	0.108	0.108	0.000	0.000	0.000	0.000
160	A	166	MET	0	-0.018	-0.012	15.284	0.030	0.030	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.877	-0.946	19.627	-0.246	-0.246	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.757	-0.879	23.380	-0.172	-0.172	0.000	0.000	0.000	0.000
163	A	169	PRO	0	-0.023	-0.016	20.766	0.012	0.012	0.000	0.000	0.000	0.000
164	A	170	LEU	0	0.001	-0.012	22.100	0.012	0.012	0.000	0.000	0.000	0.000
165	A	171	SER	0	0.004	0.016	25.513	0.021	0.021	0.000	0.000	0.000	0.000
166	A	172	ASN	0	-0.023	-0.011	28.587	0.003	0.003	0.000	0.000	0.000	0.000
167	A	173	LEU	0	0.017	0.006	25.061	0.003	0.003	0.000	0.000	0.000	0.000
168	A	174	ASP	-1	-0.840	-0.913	29.723	-0.066	-0.066	0.000	0.000	0.000	0.000
169	A	175	ALA	0	0.057	0.012	30.589	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.972	0.985	30.433	0.024	0.024	0.000	0.000	0.000	0.000
171	A	177	LEU	0	0.002	0.004	25.523	0.002	0.002	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.876	0.933	26.162	0.135	0.135	0.000	0.000	0.000	0.000
173	A	179	VAL	0	0.027	0.008	25.395	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	180	ALA	0	-0.010	-0.005	24.595	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	181	MET	0	0.017	0.006	19.886	0.004	0.004	0.000	0.000	0.000	0.000
176	A	182	ARG	1	0.896	0.943	20.559	0.105	0.105	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.019	0.008	20.066	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	184	GLU	-1	-0.936	-0.962	16.913	-0.053	-0.053	0.000	0.000	0.000	0.000
179	A	185	ILE	0	-0.007	-0.023	16.221	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.836	0.928	15.134	0.160	0.160	0.000	0.000	0.000	0.000
181	A	187	LYS	1	0.988	0.981	14.959	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	188	LEU	0	0.021	0.022	10.574	0.027	0.027	0.000	0.000	0.000	0.000
183	A	189	GLN	0	-0.024	-0.016	10.508	0.081	0.081	0.000	0.000	0.000	0.000
184	A	190	GLN	0	0.008	0.001	10.588	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	191	LYS	1	0.905	0.969	8.430	-0.370	-0.370	0.000	0.000	0.000	0.000
186	A	192	LEU	0	-0.057	-0.040	5.508	0.131	0.131	0.000	0.000	0.000	0.000
187	A	193	LYS	1	0.902	0.966	6.115	0.150	0.150	0.000	0.000	0.000	0.000
188	A	194	VAL	0	0.052	0.040	7.994	-0.144	-0.144	0.000	0.000	0.000	0.000
189	A	195	THR	0	0.001	-0.008	8.941	0.195	0.195	0.000	0.000	0.000	0.000
190	A	196	THR	0	-0.045	-0.016	12.120	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	197	ILE	0	-0.008	0.014	14.887	0.075	0.075	0.000	0.000	0.000	0.000
192	A	198	TYR	0	-0.030	-0.047	18.464	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.019	0.015	20.800	0.030	0.030	0.000	0.000	0.000	0.000
194	A	200	THR	0	0.005	-0.018	24.436	0.007	0.007	0.000	0.000	0.000	0.000
195	A	201	HIS	0	-0.052	-0.027	27.092	0.000	0.000	0.000	0.000	0.000	0.000
196	A	202	ASP	-1	-0.900	-0.947	28.849	-0.109	-0.109	0.000	0.000	0.000	0.000
197	A	203	GLN	0	0.112	0.050	28.862	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	204	VAL	0	0.038	0.027	29.246	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	205	GLU	-1	-0.778	-0.855	24.775	-0.174	-0.174	0.000	0.000	0.000	0.000
200	A	206	ALA	0	0.003	-0.011	24.842	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	207	MET	0	-0.042	-0.008	24.639	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	208	THR	0	-0.085	-0.041	23.251	0.009	0.009	0.000	0.000	0.000	0.000
203	A	209	MET	0	-0.056	-0.020	19.374	0.006	0.006	0.000	0.000	0.000	0.000
204	A	210	GLY	0	0.004	0.021	19.686	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.873	-0.927	16.737	-0.220	-0.220	0.000	0.000	0.000	0.000
206	A	212	ARG	1	0.755	0.836	20.265	0.278	0.278	0.000	0.000	0.000	0.000
207	A	213	ILE	0	0.000	0.010	22.446	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	214	ALA	0	0.021	0.000	25.110	0.010	0.010	0.000	0.000	0.000	0.000
209	A	215	VAL	0	0.009	0.008	26.659	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	216	MET	0	-0.018	-0.018	28.720	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	217	ASN	0	0.043	0.001	31.723	0.005	0.005	0.000	0.000	0.000	0.000
212	A	218	ARG	1	0.918	0.956	35.322	0.104	0.104	0.000	0.000	0.000	0.000
213	A	219	GLY	0	0.051	0.039	33.430	0.003	0.003	0.000	0.000	0.000	0.000
214	A	220	GLN	0	-0.003	0.004	33.238	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	221	LEU	0	0.005	0.002	27.820	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	222	LEU	0	-0.027	-0.006	31.284	0.007	0.007	0.000	0.000	0.000	0.000
217	A	223	GLN	0	0.051	0.032	30.620	0.010	0.010	0.000	0.000	0.000	0.000
218	A	224	ILE	0	-0.023	-0.007	23.037	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	225	GLY	0	0.009	0.009	26.141	0.009	0.009	0.000	0.000	0.000	0.000
220	A	226	SER	0	0.005	0.015	24.555	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	227	PRO	0	0.084	0.016	24.217	0.008	0.008	0.000	0.000	0.000	0.000
222	A	228	THR	0	0.025	0.006	27.326	0.007	0.007	0.000	0.000	0.000	0.000
223	A	229	GLU	-1	-0.931	-0.961	27.301	-0.116	-0.116	0.000	0.000	0.000	0.000
224	A	230	VAL	0	-0.019	-0.009	28.893	0.004	0.004	0.000	0.000	0.000	0.000
225	A	231	TYR	0	-0.064	-0.073	31.352	0.004	0.004	0.000	0.000	0.000	0.000
226	A	232	LEU	0	-0.001	-0.008	33.188	0.005	0.005	0.000	0.000	0.000	0.000
227	A	233	ARG	1	0.903	0.949	32.155	0.078	0.078	0.000	0.000	0.000	0.000
228	A	234	PRO	0	0.019	0.058	34.769	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	235	ASN	0	-0.015	-0.046	33.887	0.007	0.007	0.000	0.000	0.000	0.000
230	A	236	SER	0	0.018	-0.013	36.907	0.001	0.001	0.000	0.000	0.000	0.000
231	A	237	VAL	0	0.099	0.062	38.952	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	238	PHE	0	0.008	-0.003	35.044	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	239	VAL	0	-0.031	-0.023	33.407	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	240	ALA	0	-0.016	-0.026	35.817	0.000	0.000	0.000	0.000	0.000	0.000
235	A	241	THR	0	-0.050	-0.021	38.112	0.002	0.002	0.000	0.000	0.000	0.000
236	A	242	PHE	0	0.018	0.021	32.417	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	243	ILE	0	-0.024	-0.033	30.615	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	244	GLY	0	-0.020	-0.004	34.307	0.005	0.005	0.000	0.000	0.000	0.000
239	A	245	ALA	0	0.000	-0.004	35.964	0.000	0.000	0.000	0.000	0.000	0.000
240	A	246	PRO	0	-0.026	-0.043	38.473	0.002	0.002	0.000	0.000	0.000	0.000
241	A	247	GLU	-1	-0.927	-0.940	39.910	-0.078	-0.078	0.000	0.000	0.000	0.000
242	A	248	MET	0	-0.047	-0.014	39.823	0.004	0.004	0.000	0.000	0.000	0.000
243	A	249	ASN	0	0.001	0.012	42.380	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	250	ILE	0	0.004	-0.004	43.417	0.000	0.000	0.000	0.000	0.000	0.000
245	A	251	LEU	0	0.003	-0.005	47.283	0.001	0.001	0.000	0.000	0.000	0.000
246	A	252	GLU	-1	-0.829	-0.899	50.879	-0.051	-0.051	0.000	0.000	0.000	0.000
247	A	253	VAL	0	-0.027	-0.019	52.197	0.002	0.002	0.000	0.000	0.000	0.000
248	A	254	SER	0	0.019	0.010	54.519	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	255	VAL	0	-0.022	-0.004	53.174	0.001	0.001	0.000	0.000	0.000	0.000
250	A	256	GLY	0	0.038	0.010	56.178	0.000	0.000	0.000	0.000	0.000	0.000
251	A	257	ASP	-1	-0.985	-0.989	58.046	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	258	GLY	0	0.060	0.025	56.879	0.000	0.000	0.000	0.000	0.000	0.000
253	A	259	TYR	0	-0.084	-0.037	56.218	0.001	0.001	0.000	0.000	0.000	0.000
254	A	260	LEU	0	-0.002	0.010	51.175	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	261	GLU	-1	-0.931	-0.973	55.787	-0.034	-0.034	0.000	0.000	0.000	0.000
256	A	262	GLY	0	0.080	0.042	56.702	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	263	ARG	1	0.910	0.975	55.599	0.046	0.046	0.000	0.000	0.000	0.000
258	A	264	GLY	0	0.068	0.039	59.743	0.000	0.000	0.000	0.000	0.000	0.000
259	A	265	PHE	0	-0.053	-0.040	54.162	0.001	0.001	0.000	0.000	0.000	0.000
260	A	266	ARG	1	0.919	0.957	58.193	0.026	0.026	0.000	0.000	0.000	0.000
261	A	267	ILE	0	-0.034	-0.029	52.273	0.001	0.001	0.000	0.000	0.000	0.000
262	A	268	GLU	-1	-0.863	-0.925	55.835	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	269	LEU	0	-0.021	-0.008	51.158	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	270	PRO	0	-0.026	-0.015	51.329	0.001	0.001	0.000	0.000	0.000	0.000
265	A	271	GLN	0	0.010	0.000	52.735	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	272	ASP	-1	-0.923	-0.957	50.181	-0.028	-0.028	0.000	0.000	0.000	0.000
267	A	273	LEU	0	-0.010	0.008	43.449	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	274	MET	0	-0.059	-0.024	47.110	0.001	0.001	0.000	0.000	0.000	0.000
269	A	275	ASP	-1	-0.790	-0.913	48.987	-0.037	-0.037	0.000	0.000	0.000	0.000
270	A	276	LEU	0	-0.082	-0.019	44.885	0.001	0.001	0.000	0.000	0.000	0.000
271	A	277	LEU	0	0.029	-0.004	48.580	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	278	LYS	1	1.040	1.019	51.195	0.036	0.036	0.000	0.000	0.000	0.000
273	A	279	ASP	-1	-0.953	-0.962	51.051	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	280	TYR	0	-0.090	-0.079	48.533	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	281	VAL	0	-0.011	0.017	54.042	0.000	0.000	0.000	0.000	0.000	0.000
276	A	282	GLY	0	-0.017	-0.011	57.141	0.000	0.000	0.000	0.000	0.000	0.000
277	A	283	LYS	1	0.892	0.942	54.854	0.046	0.046	0.000	0.000	0.000	0.000
278	A	284	THR	0	-0.018	-0.014	53.464	0.001	0.001	0.000	0.000	0.000	0.000
279	A	285	VAL	0	-0.051	-0.018	49.663	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	286	LEU	0	-0.009	-0.009	46.694	0.002	0.002	0.000	0.000	0.000	0.000
281	A	287	PHE	0	0.059	0.016	47.461	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	288	GLY	0	0.044	0.013	44.921	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	289	ILE	0	-0.015	-0.006	44.310	0.001	0.001	0.000	0.000	0.000	0.000
284	A	290	ARG	1	0.850	0.924	36.325	0.074	0.074	0.000	0.000	0.000	0.000
285	A	291	PRO	0	0.058	0.036	41.984	0.003	0.003	0.000	0.000	0.000	0.000
286	A	292	GLU	-1	-0.792	-0.866	38.332	-0.056	-0.056	0.000	0.000	0.000	0.000
287	A	293	HIS	0	-0.063	-0.029	38.426	0.000	0.000	0.000	0.000	0.000	0.000
288	A	294	MET	0	0.007	0.013	43.428	0.001	0.001	0.000	0.000	0.000	0.000
289	A	295	THR	0	0.041	0.016	46.366	0.000	0.000	0.000	0.000	0.000	0.000
290	A	296	VAL	0	-0.005	0.000	48.897	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	297	GLU	-1	-0.897	-0.966	52.460	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	298	GLY	0	-0.053	-0.012	55.054	0.000	0.000	0.000	0.000	0.000	0.000
293	A	299	VAL	0	0.021	-0.001	49.420	0.000	0.000	0.000	0.000	0.000	0.000
294	A	300	SER	0	-0.050	-0.027	46.880	0.001	0.001	0.000	0.000	0.000	0.000
295	A	301	GLU	-1	-0.831	-0.900	43.275	-0.026	-0.026	0.000	0.000	0.000	0.000
296	A	302	LEU	0	-0.033	-0.020	38.772	0.002	0.002	0.000	0.000	0.000	0.000
297	A	303	ALA	0	-0.053	-0.030	42.413	0.003	0.003	0.000	0.000	0.000	0.000
298	A	304	HIS	0	0.004	-0.011	44.189	0.000	0.000	0.000	0.000	0.000	0.000
299	A	305	MET	0	-0.019	0.016	45.441	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	306	LYS	1	0.938	0.971	42.624	0.025	0.025	0.000	0.000	0.000	0.000
301	A	307	ARG	1	0.848	0.909	46.700	0.033	0.033	0.000	0.000	0.000	0.000
302	A	308	THR	0	-0.024	-0.014	49.006	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	309	ALA	0	0.055	0.042	51.390	0.001	0.001	0.000	0.000	0.000	0.000
304	A	310	ARG	1	0.909	0.955	53.190	0.021	0.021	0.000	0.000	0.000	0.000
305	A	311	LEU	0	0.021	0.006	53.707	0.000	0.000	0.000	0.000	0.000	0.000
306	A	312	ILE	0	-0.041	-0.010	56.869	0.000	0.000	0.000	0.000	0.000	0.000
307	A	313	GLY	0	0.067	0.045	58.128	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	314	LYS	1	0.946	0.979	59.046	0.025	0.025	0.000	0.000	0.000	0.000
309	A	315	VAL	0	-0.015	-0.005	54.817	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	316	ASP	-1	-0.917	-0.967	55.713	-0.033	-0.033	0.000	0.000	0.000	0.000
311	A	317	PHE	0	0.002	-0.006	51.029	0.001	0.001	0.000	0.000	0.000	0.000
312	A	318	VAL	0	0.000	0.001	51.331	0.000	0.000	0.000	0.000	0.000	0.000
313	A	319	GLU	-1	-0.873	-0.903	45.950	-0.047	-0.047	0.000	0.000	0.000	0.000
314	A	320	ALA	0	-0.003	-0.003	47.938	0.000	0.000	0.000	0.000	0.000	0.000
315	A	321	LEU	0	-0.001	-0.017	43.271	0.001	0.001	0.000	0.000	0.000	0.000
316	A	322	GLY	0	0.006	0.016	44.490	0.000	0.000	0.000	0.000	0.000	0.000
317	A	323	THR	0	-0.070	-0.058	40.040	0.003	0.003	0.000	0.000	0.000	0.000
318	A	324	ASP	-1	-0.913	-0.960	40.344	-0.038	-0.038	0.000	0.000	0.000	0.000
319	A	325	THR	0	-0.022	-0.019	43.684	0.000	0.000	0.000	0.000	0.000	0.000
320	A	326	ILE	0	-0.028	-0.018	43.051	0.000	0.000	0.000	0.000	0.000	0.000
321	A	327	LEU	0	-0.003	0.005	47.265	0.001	0.001	0.000	0.000	0.000	0.000
322	A	328	HIS	0	-0.057	-0.033	48.485	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	329	VAL	0	0.009	-0.007	51.943	0.002	0.002	0.000	0.000	0.000	0.000
324	A	330	LYS	1	0.944	0.971	54.113	0.031	0.031	0.000	0.000	0.000	0.000
325	A	331	PHE	0	-0.029	-0.027	52.372	0.002	0.002	0.000	0.000	0.000	0.000
326	A	332	GLY	0	0.020	0.025	56.682	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	333	ASP	-1	-0.954	-0.995	59.974	-0.033	-0.033	0.000	0.000	0.000	0.000
328	A	334	GLU	-1	-0.941	-0.979	53.633	-0.045	-0.045	0.000	0.000	0.000	0.000
329	A	335	LEU	0	-0.045	-0.014	52.791	0.002	0.002	0.000	0.000	0.000	0.000
330	A	336	VAL	0	-0.005	0.011	49.523	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	337	LYS	1	0.924	0.955	45.034	0.056	0.056	0.000	0.000	0.000	0.000
332	A	338	VAL	0	0.021	0.000	47.110	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	339	LYS	1	0.901	0.956	38.489	0.049	0.049	0.000	0.000	0.000	0.000
334	A	340	LEU	0	-0.001	0.004	44.740	0.001	0.001	0.000	0.000	0.000	0.000
335	A	341	PRO	0	0.038	0.020	42.269	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	342	GLY	0	0.010	0.019	43.440	0.002	0.002	0.000	0.000	0.000	0.000
337	A	343	HIS	0	0.000	0.015	45.296	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	344	ILE	0	0.009	-0.013	48.365	0.002	0.002	0.000	0.000	0.000	0.000
339	A	345	PRO	0	-0.011	-0.009	51.310	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	346	ILE	0	-0.057	-0.021	53.361	0.001	0.001	0.000	0.000	0.000	0.000
341	A	347	GLU	-1	-0.910	-0.964	55.725	-0.021	-0.021	0.000	0.000	0.000	0.000
342	A	348	PRO	0	0.000	-0.009	57.073	0.000	0.000	0.000	0.000	0.000	0.000
343	A	349	GLY	0	-0.020	0.003	59.075	0.001	0.001	0.000	0.000	0.000	0.000
344	A	350	ARG	1	0.927	0.973	58.046	0.020	0.020	0.000	0.000	0.000	0.000
345	A	351	GLU	-1	-0.924	-0.975	59.872	-0.023	-0.023	0.000	0.000	0.000	0.000
346	A	352	VAL	0	-0.055	-0.034	55.134	0.001	0.001	0.000	0.000	0.000	0.000
347	A	353	LYS	1	0.908	0.957	57.107	0.017	0.017	0.000	0.000	0.000	0.000
348	A	354	VAL	0	0.024	0.022	51.465	0.001	0.001	0.000	0.000	0.000	0.000
349	A	355	ILE	0	-0.074	-0.041	50.949	0.000	0.000	0.000	0.000	0.000	0.000
350	A	356	MET	0	0.006	0.006	48.752	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	357	ASP	-1	-0.770	-0.912	44.127	-0.032	-0.032	0.000	0.000	0.000	0.000
352	A	358	LEU	0	-0.028	-0.035	45.928	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	359	ASP	-1	-0.891	-0.927	43.169	-0.035	-0.035	0.000	0.000	0.000	0.000
354	A	360	MET	0	-0.107	-0.042	38.141	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	361	ILE	0	-0.043	-0.006	42.663	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	362	HIS	1	0.833	0.919	38.988	0.061	0.061	0.000	0.000	0.000	0.000
357	A	363	VAL	0	0.069	0.029	43.953	0.002	0.002	0.000	0.000	0.000	0.000
358	A	364	PHE	0	0.009	-0.002	40.176	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	365	ASP	-1	-0.755	-0.856	45.349	-0.061	-0.061	0.000	0.000	0.000	0.000
360	A	366	LYS	1	0.894	0.921	46.830	0.051	0.051	0.000	0.000	0.000	0.000
361	A	367	ASP	-1	-0.935	-0.951	49.075	-0.062	-0.062	0.000	0.000	0.000	0.000
362	A	368	THR	0	-0.111	-0.065	44.121	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	369	GLU	-1	-0.921	-0.963	43.242	-0.086	-0.086	0.000	0.000	0.000	0.000
364	A	370	LYS	1	0.924	0.951	39.186	0.093	0.093	0.000	0.000	0.000	0.000
365	A	371	ALA	0	-0.034	-0.022	39.690	0.004	0.004	0.000	0.000	0.000	0.000
366	A	372	ILE	0	-0.061	0.002	41.777	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	373	VAL	0	-0.062	-0.035	40.532	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:VAL)