FMO DATABASE

FMODB ID: 8K3GY

Calculation Name: 1VKY-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VKY

Chain ID: B

ChEMBL ID:

UniProt ID: Q9WZ44

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	285
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-4078674.279701
FMO2-HF: Nuclear repulsion	3964906.339289
FMO2-HF: Total energy	-113767.940411
FMO2-MP2: Total energy	-114105.450745

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(B:4:SER)

Summations of interaction energy for fragment #1(B:4:SER)

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.
-32.94	-26.202	5.178	-4.814	-7.101	-0.015

Interaction energy analysis for fragmet #1(B:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.909

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	B	6	PHE	0	0.025	0.018	2.537	-0.190	3.152	1.001	-1.731	-2.611	0.010
4	B	7	ASP	-1	-0.859	-0.928	2.075	-71.434	-68.887	2.884	-2.401	-3.031	-0.020
5	B	8	TYR	0	-0.050	-0.039	3.776	3.072	3.259	0.010	-0.091	-0.106	-0.001
245	B	295	ARG	1	0.843	0.882	2.345	46.826	47.292	1.284	-0.555	-1.195	-0.004
246	B	296	SER	0	-0.019	-0.003	4.482	2.084	2.159	-0.001	-0.009	-0.065	0.000
250	B	300	MET	0	-0.045	-0.001	3.648	1.356	1.477	0.000	-0.027	-0.093	0.000
6	B	9	GLU	-1	-0.874	-0.930	7.279	-27.957	-27.957	0.000	0.000	0.000	0.000
7	B	10	LEU	0	-0.034	-0.027	9.798	1.570	1.570	0.000	0.000	0.000	0.000
8	B	11	PRO	0	0.007	0.007	12.538	0.444	0.444	0.000	0.000	0.000	0.000
9	B	12	PRO	0	0.047	0.030	15.732	0.419	0.419	0.000	0.000	0.000	0.000
10	B	13	GLU	-1	-0.797	-0.886	17.047	-15.767	-15.767	0.000	0.000	0.000	0.000
11	B	14	LEU	0	-0.038	-0.012	16.934	0.734	0.734	0.000	0.000	0.000	0.000
12	B	15	ILE	0	-0.054	-0.022	14.315	-0.086	-0.086	0.000	0.000	0.000	0.000
13	B	16	ALA	0	-0.037	-0.009	18.282	0.665	0.665	0.000	0.000	0.000	0.000
14	B	17	GLN	0	-0.005	-0.012	21.514	0.075	0.075	0.000	0.000	0.000	0.000
15	B	18	GLU	-1	-0.928	-0.952	23.707	-10.382	-10.382	0.000	0.000	0.000	0.000
16	B	19	PRO	0	-0.043	-0.023	25.665	-0.393	-0.393	0.000	0.000	0.000	0.000
17	B	20	VAL	0	-0.007	0.005	27.091	0.243	0.243	0.000	0.000	0.000	0.000
18	B	21	GLU	-1	-0.804	-0.906	29.026	-9.504	-9.504	0.000	0.000	0.000	0.000
19	B	22	PRO	0	-0.016	-0.023	32.594	0.127	0.127	0.000	0.000	0.000	0.000
20	B	23	ARG	1	0.835	0.907	26.365	10.684	10.684	0.000	0.000	0.000	0.000
21	B	24	ASP	-1	-0.835	-0.873	29.296	-9.462	-9.462	0.000	0.000	0.000	0.000
22	B	25	ALA	0	-0.030	-0.032	30.989	0.046	0.046	0.000	0.000	0.000	0.000
23	B	26	SER	0	-0.016	-0.001	25.210	-0.051	-0.051	0.000	0.000	0.000	0.000
24	B	27	ARG	1	0.872	0.926	23.656	13.184	13.184	0.000	0.000	0.000	0.000
25	B	28	LEU	0	-0.002	-0.005	23.507	-0.371	-0.371	0.000	0.000	0.000	0.000
26	B	29	MET	0	-0.043	0.004	18.946	-0.043	-0.043	0.000	0.000	0.000	0.000
27	B	30	VAL	0	-0.015	-0.005	22.262	-0.188	-0.188	0.000	0.000	0.000	0.000
28	B	31	LEU	0	-0.006	-0.012	17.178	-0.114	-0.114	0.000	0.000	0.000	0.000
29	B	32	HIS	0	-0.027	-0.021	21.702	0.213	0.213	0.000	0.000	0.000	0.000
30	B	33	ARG	1	0.811	0.878	19.446	13.600	13.600	0.000	0.000	0.000	0.000
31	B	34	LYS	1	0.956	0.972	21.846	11.165	11.165	0.000	0.000	0.000	0.000
32	B	35	THR	0	-0.003	-0.004	24.841	0.049	0.049	0.000	0.000	0.000	0.000
33	B	36	GLN	0	-0.021	-0.005	19.211	-0.518	-0.518	0.000	0.000	0.000	0.000
34	B	37	ARG	1	0.891	0.957	22.652	10.662	10.662	0.000	0.000	0.000	0.000
35	B	38	ILE	0	0.030	0.010	19.064	-0.200	-0.200	0.000	0.000	0.000	0.000
36	B	39	GLU	-1	-0.843	-0.887	23.138	-10.341	-10.341	0.000	0.000	0.000	0.000
37	B	40	HIS	0	0.010	0.004	21.467	-0.496	-0.496	0.000	0.000	0.000	0.000
38	B	41	ARG	1	0.780	0.871	25.757	10.420	10.420	0.000	0.000	0.000	0.000
39	B	42	ILE	0	0.004	0.010	27.144	-0.365	-0.365	0.000	0.000	0.000	0.000
40	B	43	PHE	0	0.024	0.014	25.288	0.148	0.148	0.000	0.000	0.000	0.000
41	B	44	ARG	1	0.915	0.930	28.697	9.242	9.242	0.000	0.000	0.000	0.000
42	B	45	GLU	-1	-0.838	-0.916	30.950	-9.610	-9.610	0.000	0.000	0.000	0.000
43	B	46	ILE	0	-0.011	-0.001	27.158	0.041	0.041	0.000	0.000	0.000	0.000
44	B	47	ILE	0	-0.012	-0.004	30.371	0.052	0.052	0.000	0.000	0.000	0.000
45	B	48	GLU	-1	-0.865	-0.912	33.150	-8.907	-8.907	0.000	0.000	0.000	0.000
46	B	49	TYR	0	-0.053	-0.040	29.451	0.073	0.073	0.000	0.000	0.000	0.000
47	B	50	LEU	0	-0.009	0.019	29.213	-0.082	-0.082	0.000	0.000	0.000	0.000
48	B	51	GLU	-1	-0.952	-0.975	32.731	-8.622	-8.622	0.000	0.000	0.000	0.000
49	B	52	PRO	0	-0.005	-0.015	35.875	-0.055	-0.055	0.000	0.000	0.000	0.000
50	B	53	GLY	0	0.033	0.021	37.839	0.046	0.046	0.000	0.000	0.000	0.000
51	B	54	ASP	-1	-0.729	-0.834	32.288	-9.506	-9.506	0.000	0.000	0.000	0.000
52	B	55	LEU	0	-0.048	-0.021	31.676	0.220	0.220	0.000	0.000	0.000	0.000
53	B	56	LEU	0	-0.012	0.003	28.312	-0.391	-0.391	0.000	0.000	0.000	0.000
54	B	57	VAL	0	-0.016	-0.010	27.265	0.293	0.293	0.000	0.000	0.000	0.000
55	B	58	LEU	0	0.033	0.004	26.775	-0.484	-0.484	0.000	0.000	0.000	0.000
56	B	59	ASN	0	0.016	0.003	24.618	0.149	0.149	0.000	0.000	0.000	0.000
57	B	60	VAL	0	-0.023	-0.010	26.611	-0.131	-0.131	0.000	0.000	0.000	0.000
58	B	61	SER	0	-0.011	-0.016	24.994	0.024	0.024	0.000	0.000	0.000	0.000
59	B	62	LYS	1	0.852	0.939	28.039	8.995	8.995	0.000	0.000	0.000	0.000
60	B	63	VAL	0	0.032	0.022	30.261	-0.238	-0.238	0.000	0.000	0.000	0.000
61	B	64	ILE	0	-0.020	-0.015	31.174	0.220	0.220	0.000	0.000	0.000	0.000
62	B	65	PRO	0	-0.059	-0.020	33.909	0.030	0.030	0.000	0.000	0.000	0.000
63	B	66	ALA	0	0.072	0.039	37.315	0.181	0.181	0.000	0.000	0.000	0.000
64	B	67	ARG	1	0.750	0.878	34.282	8.234	8.234	0.000	0.000	0.000	0.000
65	B	68	LEU	0	0.046	0.036	38.239	0.092	0.092	0.000	0.000	0.000	0.000
66	B	69	TYR	0	-0.042	-0.035	36.193	-0.119	-0.119	0.000	0.000	0.000	0.000
67	B	70	ALA	0	0.047	0.022	42.610	0.144	0.144	0.000	0.000	0.000	0.000
68	B	71	ARG	1	0.879	0.944	45.707	5.783	5.783	0.000	0.000	0.000	0.000
69	B	72	LYS	0	-0.036	0.003	47.775	0.145	0.145	0.000	0.000	0.000	0.000
70	B	73	LYS	1	0.860	0.904	49.666	5.633	5.633	0.000	0.000	0.000	0.000
71	B	74	THR	0	-0.063	-0.053	50.566	-0.131	-0.131	0.000	0.000	0.000	0.000
72	B	75	GLY	0	0.029	0.023	50.653	-0.029	-0.029	0.000	0.000	0.000	0.000
73	B	76	ALA	0	0.001	0.003	44.940	-0.056	-0.056	0.000	0.000	0.000	0.000
74	B	77	SER	0	-0.002	-0.002	43.796	0.068	0.068	0.000	0.000	0.000	0.000
75	B	78	ILE	0	-0.053	-0.042	41.555	-0.115	-0.115	0.000	0.000	0.000	0.000
76	B	79	GLU	-1	-0.758	-0.850	35.315	-8.470	-8.470	0.000	0.000	0.000	0.000
77	B	80	ILE	0	-0.035	-0.033	39.523	0.009	0.009	0.000	0.000	0.000	0.000
78	B	81	LEU	0	0.033	0.032	32.890	-0.013	-0.013	0.000	0.000	0.000	0.000
79	B	82	LEU	0	0.018	0.006	36.948	0.038	0.038	0.000	0.000	0.000	0.000
80	B	83	ILE	0	-0.051	-0.024	33.038	-0.234	-0.234	0.000	0.000	0.000	0.000
81	B	84	GLU	-1	-0.863	-0.944	36.137	-7.978	-7.978	0.000	0.000	0.000	0.000
82	B	85	ARG	1	0.816	0.908	38.538	6.797	6.797	0.000	0.000	0.000	0.000
83	B	86	LEU	0	-0.052	-0.033	42.092	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	87	GLU	-1	-0.946	-0.987	44.558	-5.882	-5.882	0.000	0.000	0.000	0.000
85	B	88	GLU	-1	-0.809	-0.875	46.685	-6.462	-6.462	0.000	0.000	0.000	0.000
86	B	89	GLY	0	0.041	0.033	47.390	0.134	0.134	0.000	0.000	0.000	0.000
87	B	90	ILE	0	-0.093	-0.051	46.438	0.051	0.051	0.000	0.000	0.000	0.000
88	B	91	TRP	0	0.050	0.000	38.899	-0.195	-0.195	0.000	0.000	0.000	0.000
89	B	92	LYS	1	0.785	0.899	37.926	7.843	7.843	0.000	0.000	0.000	0.000
90	B	93	CYS	0	0.001	0.005	38.416	-0.113	-0.113	0.000	0.000	0.000	0.000
91	B	94	LEU	0	0.024	0.004	32.968	0.054	0.054	0.000	0.000	0.000	0.000
92	B	95	VAL	0	-0.022	-0.005	36.444	0.052	0.052	0.000	0.000	0.000	0.000
93	B	96	ARG	1	0.711	0.814	30.639	8.983	8.983	0.000	0.000	0.000	0.000
94	B	97	PRO	0	0.058	0.032	37.892	0.031	0.031	0.000	0.000	0.000	0.000
95	B	98	GLY	0	0.099	0.030	38.489	0.183	0.183	0.000	0.000	0.000	0.000
96	B	99	GLN	0	-0.074	-0.042	40.172	0.025	0.025	0.000	0.000	0.000	0.000
97	B	100	LYS	0	-0.026	0.010	41.955	0.132	0.132	0.000	0.000	0.000	0.000
98	B	101	VAL	0	0.013	0.021	43.393	0.183	0.183	0.000	0.000	0.000	0.000
99	B	102	LYS	1	0.876	0.942	44.550	5.801	5.801	0.000	0.000	0.000	0.000
100	B	103	LYS	1	1.022	1.014	47.385	5.924	5.924	0.000	0.000	0.000	0.000
101	B	104	GLY	0	0.022	0.012	49.681	0.111	0.111	0.000	0.000	0.000	0.000
102	B	105	THR	0	-0.077	-0.055	47.809	0.107	0.107	0.000	0.000	0.000	0.000
103	B	106	GLU	-1	-0.770	-0.863	49.858	-5.669	-5.669	0.000	0.000	0.000	0.000
104	B	107	LEU	0	-0.013	-0.025	44.813	-0.048	-0.048	0.000	0.000	0.000	0.000
105	B	108	VAL	0	-0.002	-0.005	48.867	0.023	0.023	0.000	0.000	0.000	0.000
106	B	109	ILE	0	-0.051	-0.018	45.557	-0.096	-0.096	0.000	0.000	0.000	0.000
107	B	110	ASP	-1	-0.819	-0.891	48.223	-6.236	-6.236	0.000	0.000	0.000	0.000
108	B	111	GLU	-1	-1.006	-1.030	51.255	-5.626	-5.626	0.000	0.000	0.000	0.000
109	B	112	ASP	-1	-0.920	-0.944	52.629	-5.588	-5.588	0.000	0.000	0.000	0.000
110	B	113	LEU	0	-0.065	-0.025	47.140	-0.013	-0.013	0.000	0.000	0.000	0.000
111	B	114	SER	0	-0.002	-0.004	50.467	-0.092	-0.092	0.000	0.000	0.000	0.000
112	B	115	ALA	0	0.040	0.015	47.523	-0.050	-0.050	0.000	0.000	0.000	0.000
113	B	116	VAL	0	-0.037	-0.016	49.492	0.064	0.064	0.000	0.000	0.000	0.000
114	B	117	CYS	0	-0.059	0.002	45.657	-0.065	-0.065	0.000	0.000	0.000	0.000
115	B	118	LEU	0	0.027	0.006	47.816	0.151	0.151	0.000	0.000	0.000	0.000
116	B	119	GLY	0	-0.032	-0.038	46.889	0.114	0.114	0.000	0.000	0.000	0.000
117	B	120	ARG	1	0.899	0.959	38.000	7.476	7.476	0.000	0.000	0.000	0.000
118	B	121	GLY	0	0.073	0.049	40.251	0.131	0.131	0.000	0.000	0.000	0.000
119	B	122	GLU	-1	-0.805	-0.899	39.441	-7.203	-7.203	0.000	0.000	0.000	0.000
120	B	123	ASP	-1	-0.781	-0.841	34.692	-8.164	-8.164	0.000	0.000	0.000	0.000
121	B	124	GLY	0	-0.083	-0.041	35.002	-0.200	-0.200	0.000	0.000	0.000	0.000
122	B	125	THR	0	-0.060	-0.050	36.132	0.137	0.137	0.000	0.000	0.000	0.000
123	B	126	ARG	1	0.802	0.889	38.311	7.512	7.512	0.000	0.000	0.000	0.000
124	B	127	ILE	0	0.041	0.025	41.795	-0.072	-0.072	0.000	0.000	0.000	0.000
125	B	128	LEU	0	-0.021	-0.020	43.069	0.155	0.155	0.000	0.000	0.000	0.000
126	B	129	LYS	1	0.926	0.979	45.943	5.711	5.711	0.000	0.000	0.000	0.000
127	B	130	PHE	0	0.047	0.006	43.748	0.052	0.052	0.000	0.000	0.000	0.000
128	B	131	GLN	0	-0.071	-0.030	49.575	0.112	0.112	0.000	0.000	0.000	0.000
129	B	132	PRO	0	0.105	0.041	52.693	0.018	0.018	0.000	0.000	0.000	0.000
130	B	133	GLN	0	-0.088	-0.064	50.769	-0.018	-0.018	0.000	0.000	0.000	0.000
131	B	134	ASP	-1	-0.818	-0.905	50.203	-6.001	-6.001	0.000	0.000	0.000	0.000
132	B	135	ASP	-1	-0.706	-0.858	45.111	-6.761	-6.761	0.000	0.000	0.000	0.000
133	B	136	ARG	1	0.770	0.891	44.982	6.454	6.454	0.000	0.000	0.000	0.000
134	B	137	LEU	0	0.042	0.010	46.875	-0.091	-0.091	0.000	0.000	0.000	0.000
135	B	138	ILE	0	-0.025	-0.022	43.348	-0.078	-0.078	0.000	0.000	0.000	0.000
136	B	139	PHE	0	-0.038	-0.038	41.396	-0.132	-0.132	0.000	0.000	0.000	0.000
137	B	140	GLU	-1	-0.932	-0.940	42.933	-6.428	-6.428	0.000	0.000	0.000	0.000
138	B	141	LYS	0	-0.013	-0.008	44.995	-0.051	-0.051	0.000	0.000	0.000	0.000
139	B	142	GLY	-1	-0.873	-0.921	39.636	-7.828	-7.828	0.000	0.000	0.000	0.000
140	B	174	THR	0	0.016	-0.028	21.322	-0.208	-0.208	0.000	0.000	0.000	0.000
141	B	175	ALA	0	0.002	0.011	20.909	0.348	0.348	0.000	0.000	0.000	0.000
142	B	176	GLY	0	0.046	0.013	22.969	0.263	0.263	0.000	0.000	0.000	0.000
143	B	177	LEU	0	-0.005	-0.012	26.091	0.363	0.363	0.000	0.000	0.000	0.000
144	B	178	HIS	0	0.002	0.022	22.502	0.559	0.559	0.000	0.000	0.000	0.000
145	B	179	PHE	0	-0.015	-0.009	27.064	0.271	0.271	0.000	0.000	0.000	0.000
146	B	180	THR	0	0.014	-0.006	30.866	0.164	0.164	0.000	0.000	0.000	0.000
147	B	181	PRO	0	0.079	0.023	34.348	0.031	0.031	0.000	0.000	0.000	0.000
148	B	182	GLU	-1	-0.787	-0.867	37.432	-7.470	-7.470	0.000	0.000	0.000	0.000
149	B	183	LEU	0	-0.018	0.005	31.694	0.050	0.050	0.000	0.000	0.000	0.000
150	B	184	ILE	0	0.022	0.005	33.090	0.016	0.016	0.000	0.000	0.000	0.000
151	B	185	GLU	-1	-0.743	-0.879	35.893	-7.632	-7.632	0.000	0.000	0.000	0.000
152	B	186	LYS	1	0.747	0.862	37.649	8.091	8.091	0.000	0.000	0.000	0.000
153	B	187	LEU	0	0.011	0.006	32.665	0.078	0.078	0.000	0.000	0.000	0.000
154	B	188	LYS	1	0.841	0.917	36.911	7.944	7.944	0.000	0.000	0.000	0.000
155	B	189	LYS	1	0.828	0.920	39.488	7.451	7.451	0.000	0.000	0.000	0.000
156	B	190	LYS	1	0.816	0.907	36.268	8.636	8.636	0.000	0.000	0.000	0.000
157	B	191	GLY	0	0.036	0.010	40.012	-0.018	-0.018	0.000	0.000	0.000	0.000
158	B	192	VAL	0	-0.057	-0.013	33.484	-0.055	-0.055	0.000	0.000	0.000	0.000
159	B	193	GLN	0	0.003	-0.009	35.831	0.056	0.056	0.000	0.000	0.000	0.000
160	B	194	PHE	0	0.027	0.003	32.111	-0.263	-0.263	0.000	0.000	0.000	0.000
161	B	195	ALA	0	-0.026	-0.008	32.412	0.334	0.334	0.000	0.000	0.000	0.000
162	B	196	GLU	-1	-0.833	-0.914	30.637	-9.125	-9.125	0.000	0.000	0.000	0.000
163	B	197	VAL	0	-0.001	0.012	25.882	0.177	0.177	0.000	0.000	0.000	0.000
164	B	198	VAL	0	-0.001	-0.003	28.944	-0.065	-0.065	0.000	0.000	0.000	0.000
165	B	199	LEU	0	-0.028	-0.011	23.035	-0.121	-0.121	0.000	0.000	0.000	0.000
166	B	200	HIS	0	0.008	-0.007	27.059	0.024	0.024	0.000	0.000	0.000	0.000
167	B	201	VAL	0	-0.002	-0.016	25.728	-0.282	-0.282	0.000	0.000	0.000	0.000
168	B	202	GLY	0	0.023	0.007	28.156	0.363	0.363	0.000	0.000	0.000	0.000
169	B	203	ILE	-1	-0.923	-0.944	27.510	-9.560	-9.560	0.000	0.000	0.000	0.000
170	B	220	HIS	0	0.027	-0.001	24.050	-0.113	-0.113	0.000	0.000	0.000	0.000
171	B	221	GLU	-1	-0.783	-0.844	24.969	-9.610	-9.610	0.000	0.000	0.000	0.000
172	B	222	GLU	-1	-0.910	-0.940	21.589	-12.851	-12.851	0.000	0.000	0.000	0.000
173	B	223	PHE	0	-0.030	-0.035	25.363	-0.075	-0.075	0.000	0.000	0.000	0.000
174	B	224	TYR	0	-0.021	-0.002	24.871	-0.080	-0.080	0.000	0.000	0.000	0.000
175	B	225	GLN	0	0.008	-0.008	27.221	0.140	0.140	0.000	0.000	0.000	0.000
176	B	226	VAL	0	-0.041	-0.025	28.889	-0.212	-0.212	0.000	0.000	0.000	0.000
177	B	227	PRO	0	0.054	0.044	31.527	0.135	0.135	0.000	0.000	0.000	0.000
178	B	228	LYS	1	0.897	0.934	35.294	7.128	7.128	0.000	0.000	0.000	0.000
179	B	229	GLU	-1	-0.925	-0.967	36.998	-7.807	-7.807	0.000	0.000	0.000	0.000
180	B	230	THR	0	-0.039	-0.036	31.225	0.047	0.047	0.000	0.000	0.000	0.000
181	B	231	VAL	0	0.011	0.009	32.972	-0.176	-0.176	0.000	0.000	0.000	0.000
182	B	232	ARG	1	0.854	0.940	34.440	7.403	7.403	0.000	0.000	0.000	0.000
183	B	233	LYS	1	0.924	0.957	35.239	8.106	8.106	0.000	0.000	0.000	0.000
184	B	234	LEU	0	-0.004	0.016	29.470	-0.103	-0.103	0.000	0.000	0.000	0.000
185	B	235	ARG	1	0.897	0.940	33.159	7.496	7.496	0.000	0.000	0.000	0.000
186	B	236	GLU	-1	-0.842	-0.942	35.805	-7.459	-7.459	0.000	0.000	0.000	0.000
187	B	237	THR	0	-0.064	-0.054	32.717	0.120	0.120	0.000	0.000	0.000	0.000
188	B	238	ARG	1	0.800	0.856	27.847	10.018	10.018	0.000	0.000	0.000	0.000
189	B	239	GLU	-1	-0.872	-0.920	34.531	-7.486	-7.486	0.000	0.000	0.000	0.000
190	B	240	ARG	1	0.773	0.878	36.417	8.224	8.224	0.000	0.000	0.000	0.000
191	B	241	GLY	0	-0.001	0.018	35.287	0.064	0.064	0.000	0.000	0.000	0.000
192	B	242	ASN	0	-0.030	-0.003	34.532	0.038	0.038	0.000	0.000	0.000	0.000
193	B	243	ARG	1	0.824	0.886	28.990	9.644	9.644	0.000	0.000	0.000	0.000
194	B	244	ILE	0	-0.004	-0.002	27.309	0.191	0.191	0.000	0.000	0.000	0.000
195	B	245	VAL	0	-0.029	-0.023	26.216	-0.479	-0.479	0.000	0.000	0.000	0.000
196	B	246	ALA	0	0.029	0.019	22.641	0.206	0.206	0.000	0.000	0.000	0.000
197	B	247	VAL	0	0.017	0.008	23.380	-0.403	-0.403	0.000	0.000	0.000	0.000
198	B	248	GLY	0	0.022	0.019	20.156	0.182	0.182	0.000	0.000	0.000	0.000
199	B	249	THR	0	0.002	-0.017	14.914	0.547	0.547	0.000	0.000	0.000	0.000
200	B	250	THR	0	0.034	0.014	18.023	-0.396	-0.396	0.000	0.000	0.000	0.000
201	B	251	THR	0	0.003	0.006	20.452	0.389	0.389	0.000	0.000	0.000	0.000
202	B	252	VAL	0	0.001	0.008	17.736	0.268	0.268	0.000	0.000	0.000	0.000
203	B	253	ARG	1	0.959	0.984	16.090	14.932	14.932	0.000	0.000	0.000	0.000
204	B	254	THR	0	0.003	0.018	19.760	0.319	0.319	0.000	0.000	0.000	0.000
205	B	255	LEU	0	0.015	0.003	23.563	0.319	0.319	0.000	0.000	0.000	0.000
206	B	256	GLU	-1	-0.739	-0.857	20.161	-12.189	-12.189	0.000	0.000	0.000	0.000
207	B	257	THR	0	0.014	0.011	21.943	-0.168	-0.168	0.000	0.000	0.000	0.000
208	B	258	ILE	0	0.013	0.007	23.716	0.227	0.227	0.000	0.000	0.000	0.000
209	B	259	ALA	0	-0.021	-0.002	25.218	0.281	0.281	0.000	0.000	0.000	0.000
210	B	260	ARG	1	0.727	0.838	20.626	12.876	12.876	0.000	0.000	0.000	0.000
211	B	261	LEU	0	-0.024	0.008	26.363	0.008	0.008	0.000	0.000	0.000	0.000
212	B	262	PRO	0	0.000	-0.007	29.410	0.075	0.075	0.000	0.000	0.000	0.000
213	B	263	GLU	-1	-0.939	-0.951	32.891	-8.168	-8.168	0.000	0.000	0.000	0.000
214	B	264	GLN	0	-0.036	-0.023	33.562	0.022	0.022	0.000	0.000	0.000	0.000
215	B	265	GLU	-1	-0.874	-0.939	35.985	-7.577	-7.577	0.000	0.000	0.000	0.000
216	B	266	GLU	-1	-0.844	-0.943	35.401	-7.698	-7.698	0.000	0.000	0.000	0.000
217	B	267	TYR	0	-0.020	-0.028	30.653	-0.031	-0.031	0.000	0.000	0.000	0.000
218	B	268	VAL	0	0.020	0.003	30.927	-0.072	-0.072	0.000	0.000	0.000	0.000
219	B	269	GLY	0	-0.008	0.010	28.476	0.106	0.106	0.000	0.000	0.000	0.000
220	B	270	LYS	1	0.869	0.925	24.477	10.628	10.628	0.000	0.000	0.000	0.000
221	B	271	THR	0	-0.041	-0.053	20.573	-0.088	-0.088	0.000	0.000	0.000	0.000
222	B	272	ASP	-1	-0.885	-0.923	18.930	-13.498	-13.498	0.000	0.000	0.000	0.000
223	B	273	LEU	0	-0.079	-0.037	17.421	-0.774	-0.774	0.000	0.000	0.000	0.000
224	B	274	PHE	0	-0.009	-0.006	8.222	-0.647	-0.647	0.000	0.000	0.000	0.000
225	B	275	ILE	0	-0.036	-0.013	13.089	0.328	0.328	0.000	0.000	0.000	0.000
226	B	276	TYR	0	0.024	-0.003	5.927	-2.632	-2.632	0.000	0.000	0.000	0.000
227	B	277	PRO	0	-0.022	-0.001	8.984	1.399	1.399	0.000	0.000	0.000	0.000
228	B	278	PRO	0	-0.042	-0.012	11.499	-0.973	-0.973	0.000	0.000	0.000	0.000
229	B	279	PHE	0	0.031	-0.015	14.685	0.234	0.234	0.000	0.000	0.000	0.000
230	B	280	GLU	-1	-0.915	-0.946	16.718	-12.503	-12.503	0.000	0.000	0.000	0.000
231	B	281	PHE	0	-0.043	-0.026	15.969	0.088	0.088	0.000	0.000	0.000	0.000
232	B	282	LYS	1	0.953	0.972	21.772	11.962	11.962	0.000	0.000	0.000	0.000
233	B	283	LEU	0	-0.021	-0.011	24.731	0.477	0.477	0.000	0.000	0.000	0.000
234	B	284	VAL	0	-0.042	-0.011	21.377	0.152	0.152	0.000	0.000	0.000	0.000
235	B	285	ASP	-1	-0.736	-0.816	23.576	-10.754	-10.754	0.000	0.000	0.000	0.000
236	B	286	ALA	0	-0.025	-0.016	23.594	-0.274	-0.274	0.000	0.000	0.000	0.000
237	B	287	LEU	0	-0.041	-0.010	17.430	0.018	0.018	0.000	0.000	0.000	0.000
238	B	288	VAL	0	0.025	0.015	21.849	-0.119	-0.119	0.000	0.000	0.000	0.000
239	B	289	THR	0	-0.027	-0.030	16.833	-0.083	-0.083	0.000	0.000	0.000	0.000
240	B	290	ASN	0	0.046	0.033	17.863	0.734	0.734	0.000	0.000	0.000	0.000
241	B	291	PHE	0	0.023	0.019	14.932	-0.623	-0.623	0.000	0.000	0.000	0.000
242	B	292	HIS	0	0.005	-0.002	11.356	0.012	0.012	0.000	0.000	0.000	0.000
243	B	293	LEU	0	0.054	0.030	10.315	-0.983	-0.983	0.000	0.000	0.000	0.000
244	B	294	PRO	0	0.034	0.038	6.227	-1.259	-1.259	0.000	0.000	0.000	0.000
247	B	297	THR	0	0.069	0.004	6.997	-0.704	-0.704	0.000	0.000	0.000	0.000
248	B	298	LEU	0	-0.001	0.008	8.604	1.135	1.135	0.000	0.000	0.000	0.000
249	B	299	LEU	0	0.001	0.012	6.823	1.164	1.164	0.000	0.000	0.000	0.000
251	B	301	LEU	0	0.052	0.031	8.284	1.233	1.233	0.000	0.000	0.000	0.000
252	B	302	VAL	0	-0.026	-0.022	11.943	1.095	1.095	0.000	0.000	0.000	0.000
253	B	303	ALA	0	0.015	-0.003	9.479	0.782	0.782	0.000	0.000	0.000	0.000
254	B	304	ALA	0	-0.054	-0.023	11.524	0.525	0.525	0.000	0.000	0.000	0.000
255	B	305	PHE	0	-0.044	-0.012	13.299	0.850	0.850	0.000	0.000	0.000	0.000
256	B	306	ALA	0	-0.011	-0.012	14.829	0.983	0.983	0.000	0.000	0.000	0.000
257	B	307	GLY	0	0.041	0.034	14.441	0.723	0.723	0.000	0.000	0.000	0.000
258	B	308	LYS	1	0.830	0.889	9.113	29.630	29.630	0.000	0.000	0.000	0.000
259	B	309	ASP	-1	-0.852	-0.937	11.231	-25.860	-25.860	0.000	0.000	0.000	0.000
260	B	310	PHE	0	-0.012	0.005	12.780	0.043	0.043	0.000	0.000	0.000	0.000
261	B	311	VAL	0	0.030	0.009	11.301	0.331	0.331	0.000	0.000	0.000	0.000
262	B	312	MET	0	-0.024	-0.010	8.058	-1.854	-1.854	0.000	0.000	0.000	0.000
263	B	313	GLU	-1	-0.814	-0.864	11.525	-21.381	-21.381	0.000	0.000	0.000	0.000
264	B	314	ALA	0	-0.005	-0.002	14.865	0.774	0.774	0.000	0.000	0.000	0.000
265	B	315	TYR	0	0.030	0.002	11.274	0.672	0.672	0.000	0.000	0.000	0.000
266	B	316	ARG	1	0.841	0.899	10.299	25.957	25.957	0.000	0.000	0.000	0.000
267	B	317	GLU	-1	-0.778	-0.881	14.325	-13.930	-13.930	0.000	0.000	0.000	0.000
268	B	318	ALA	0	-0.006	0.002	15.922	0.941	0.941	0.000	0.000	0.000	0.000
269	B	319	VAL	0	0.011	0.008	13.269	0.967	0.967	0.000	0.000	0.000	0.000
270	B	320	LYS	1	0.858	0.929	16.620	16.112	16.112	0.000	0.000	0.000	0.000
271	B	321	ARG	1	0.804	0.892	18.908	14.379	14.379	0.000	0.000	0.000	0.000
272	B	322	ARG	1	0.817	0.900	19.399	15.931	15.931	0.000	0.000	0.000	0.000
273	B	323	TYR	0	-0.042	-0.040	18.927	0.874	0.874	0.000	0.000	0.000	0.000
274	B	324	ARG	1	0.833	0.891	19.298	12.314	12.314	0.000	0.000	0.000	0.000
275	B	325	PHE	0	0.009	-0.012	13.375	-0.204	-0.204	0.000	0.000	0.000	0.000
276	B	326	PHE	0	0.045	0.017	15.167	0.581	0.581	0.000	0.000	0.000	0.000
277	B	327	SER	0	-0.018	-0.009	17.082	0.392	0.392	0.000	0.000	0.000	0.000
278	B	328	PHE	0	0.058	0.051	20.149	0.608	0.608	0.000	0.000	0.000	0.000
279	B	329	GLY	0	0.025	0.025	20.121	0.496	0.496	0.000	0.000	0.000	0.000
280	B	330	ASP	-1	-0.795	-0.890	20.462	-12.373	-12.373	0.000	0.000	0.000	0.000
281	B	331	ALA	0	-0.013	-0.015	20.287	-0.617	-0.617	0.000	0.000	0.000	0.000
282	B	332	MET	0	-0.031	-0.008	16.132	-0.350	-0.350	0.000	0.000	0.000	0.000
283	B	333	LEU	0	-0.003	0.005	20.612	0.162	0.162	0.000	0.000	0.000	0.000
284	B	334	ILE	0	-0.053	-0.027	17.189	-0.390	-0.390	0.000	0.000	0.000	0.000
285	B	335	LEU	-1	-0.749	-0.859	21.540	-12.346	-12.346	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:SER)