FMO DATABASE

FMODB ID: 3Z19L

Calculation Name: 6EPC-F-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6EPC

Chain ID: F

ChEMBL ID:

UniProt ID: P62193

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-04

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2999842.759781
FMO2-HF: Nuclear repulsion	2905227.410983
FMO2-HF: Total energy	-94615.348798
FMO2-MP2: Total energy	-94887.801802

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:4:ASN)

Summations of interaction energy for fragment #1(A:4:ASN)

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.
-108.443	-103.939	16.179	-11.168	-9.513	-0.113

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.765 / q_NPA : 0.853

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	6	TYR	0	0.044	0.009	2.584	7.477	12.348	0.703	-2.159	-3.415	-0.001
4	A	7	ASP	-1	-0.805	-0.890	1.709	-127.603	-128.812	15.462	-8.835	-5.419	-0.111
5	A	8	ASN	0	-0.017	0.003	4.724	-2.459	-2.345	-0.001	-0.010	-0.102	0.000
17	A	20	HIS	0	0.049	0.029	3.605	-3.796	-3.179	0.016	-0.158	-0.474	-0.001
21	A	24	TYR	0	0.004	-0.020	3.962	5.083	5.194	-0.001	-0.006	-0.103	0.000
6	A	9	ASP	-1	-0.807	-0.901	6.335	-22.991	-22.991	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.026	-0.002	8.891	-1.733	-1.733	0.000	0.000	0.000	0.000
8	A	11	THR	0	0.005	0.001	11.031	1.186	1.186	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.070	-0.015	7.331	1.822	1.822	0.000	0.000	0.000	0.000
10	A	13	TRP	0	0.026	0.008	8.456	-2.375	-2.375	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.000	-0.014	5.215	0.257	0.257	0.000	0.000	0.000	0.000
12	A	15	PRO	0	-0.012	-0.004	5.845	2.888	2.888	0.000	0.000	0.000	0.000
13	A	16	GLN	0	0.004	0.010	7.393	-2.024	-2.024	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.005	0.001	8.970	2.103	2.103	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.846	0.899	10.563	24.884	24.884	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.018	0.021	7.838	-2.712	-2.712	0.000	0.000	0.000	0.000
18	A	21	GLN	0	0.026	0.004	7.302	1.150	1.150	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.023	-0.013	8.523	3.016	3.016	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.856	-0.914	10.065	-25.605	-25.605	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.002	0.002	10.933	1.987	1.987	0.000	0.000	0.000	0.000
23	A	26	MET	0	-0.047	-0.024	14.036	2.401	2.401	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.872	-0.933	13.034	-19.901	-19.901	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.026	0.019	15.639	1.354	1.354	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.031	-0.028	17.490	1.162	1.162	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.877	0.947	18.390	18.097	18.097	0.000	0.000	0.000	0.000
28	A	31	GLN	0	0.014	0.006	16.984	0.002	0.002	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.003	0.009	21.127	0.716	0.716	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.022	-0.034	23.871	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.014	0.029	27.465	-0.203	-0.203	0.000	0.000	0.000	0.000
32	A	35	THR	0	0.020	-0.008	28.660	0.479	0.479	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.015	0.003	30.341	-0.318	-0.318	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.012	0.010	32.912	0.185	0.185	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.001	-0.022	34.172	-0.171	-0.171	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.826	0.924	36.671	8.846	8.846	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.057	0.041	39.896	0.028	0.028	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.870	0.906	42.949	6.773	6.773	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.001	-0.005	45.590	0.068	0.068	0.000	0.000	0.000	0.000
40	A	43	HIS	0	0.023	0.018	44.030	-0.093	-0.093	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.015	-0.010	38.337	-0.104	-0.104	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.015	0.009	38.961	0.087	0.087	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.055	-0.026	33.422	-0.297	-0.297	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.040	0.018	35.229	0.233	0.233	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.000	-0.006	32.362	-0.365	-0.365	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.016	0.026	30.748	0.200	0.200	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.713	0.853	32.039	7.850	7.850	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.881	0.938	25.556	11.807	11.807	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.020	0.012	32.304	0.019	0.019	0.000	0.000	0.000	0.000
50	A	53	GLN	0	-0.042	-0.037	28.638	-0.090	-0.090	0.000	0.000	0.000	0.000
51	A	54	SER	0	0.005	-0.003	32.238	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.885	-0.928	35.270	-8.193	-8.193	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.007	0.004	37.919	0.166	0.166	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.030	-0.023	37.308	0.024	0.024	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.001	0.011	39.394	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	59	HIS	0	-0.017	-0.014	35.183	-0.280	-0.280	0.000	0.000	0.000	0.000
57	A	60	GLN	0	0.034	0.016	35.812	0.209	0.209	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.922	0.970	35.181	7.946	7.946	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.831	0.919	29.872	10.449	10.449	0.000	0.000	0.000	0.000
60	A	63	ILE	0	0.036	0.029	31.949	-0.350	-0.350	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.057	-0.041	30.341	0.101	0.101	0.000	0.000	0.000	0.000
62	A	65	HIS	0	0.109	0.051	34.455	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	66	VAL	0	-0.007	-0.017	33.404	-0.174	-0.174	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.831	-0.924	36.240	-7.627	-7.627	0.000	0.000	0.000	0.000
65	A	68	ASN	0	0.003	0.001	39.971	-0.133	-0.133	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.000	-0.009	41.531	0.087	0.087	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.011	-0.003	35.705	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.044	0.025	36.258	0.029	0.029	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.044	-0.026	29.709	-0.237	-0.237	0.000	0.000	0.000	0.000
70	A	73	SER	0	0.022	0.019	31.284	0.162	0.162	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.062	-0.033	25.796	-0.331	-0.331	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.059	0.035	24.467	0.137	0.137	0.000	0.000	0.000	0.000
73	A	76	GLY	0	0.070	0.023	21.577	-0.600	-0.600	0.000	0.000	0.000	0.000
74	A	77	LEU	0	0.003	0.009	19.826	0.585	0.585	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.011	-0.017	23.185	0.462	0.462	0.000	0.000	0.000	0.000
76	A	79	ALA	0	-0.004	0.008	24.445	0.449	0.449	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.758	-0.890	20.404	-15.090	-15.090	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.069	0.036	24.030	0.211	0.211	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.950	0.981	26.650	10.578	10.578	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.019	-0.005	23.746	0.290	0.290	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.031	-0.012	23.924	0.043	0.043	0.000	0.000	0.000	0.000
82	A	85	CYS	0	-0.031	0.002	27.893	0.414	0.414	0.000	0.000	0.000	0.000
83	A	86	ASN	0	0.002	-0.026	31.030	0.499	0.499	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.024	0.000	30.087	0.128	0.128	0.000	0.000	0.000	0.000
85	A	88	MET	0	0.026	0.009	30.939	0.101	0.101	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.907	0.966	33.560	9.356	9.356	0.000	0.000	0.000	0.000
87	A	90	GLN	0	0.012	0.005	35.426	0.361	0.361	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.887	-0.937	34.081	-8.977	-8.977	0.000	0.000	0.000	0.000
89	A	92	CYS	0	-0.051	-0.019	37.213	0.193	0.193	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.030	-0.018	39.785	0.231	0.231	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.900	-0.946	40.135	-7.560	-7.560	0.000	0.000	0.000	0.000
92	A	95	SER	0	0.004	-0.018	40.865	0.158	0.158	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.827	0.905	42.707	7.112	7.112	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.023	-0.004	45.171	0.206	0.206	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.020	-0.004	43.753	0.164	0.164	0.000	0.000	0.000	0.000
96	A	99	PHE	0	-0.094	-0.059	41.423	0.061	0.061	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.836	-0.892	46.988	-6.365	-6.365	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.797	0.878	44.342	7.149	7.149	0.000	0.000	0.000	0.000
99	A	102	PRO	0	0.017	0.006	42.593	-0.120	-0.120	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.013	0.018	37.300	0.035	0.035	0.000	0.000	0.000	0.000
101	A	104	PRO	0	-0.021	-0.029	39.321	-0.158	-0.158	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.023	0.019	34.703	-0.247	-0.247	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.025	0.007	33.729	-0.211	-0.211	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.922	0.975	33.262	7.699	7.699	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.049	0.032	32.949	-0.310	-0.310	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.024	-0.004	28.708	-0.321	-0.321	0.000	0.000	0.000	0.000
107	A	110	SER	0	0.011	-0.001	28.820	-0.568	-0.568	0.000	0.000	0.000	0.000
108	A	111	LEU	0	0.004	0.030	28.885	-0.434	-0.434	0.000	0.000	0.000	0.000
109	A	112	ILE	0	-0.008	-0.002	25.897	-0.354	-0.354	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.033	0.025	24.544	-0.591	-0.591	0.000	0.000	0.000	0.000
111	A	114	SER	0	-0.012	-0.022	23.965	-0.607	-0.607	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.890	0.948	24.682	11.894	11.894	0.000	0.000	0.000	0.000
113	A	116	THR	0	-0.055	-0.043	19.919	-0.506	-0.506	0.000	0.000	0.000	0.000
114	A	117	GLN	0	0.035	0.019	19.497	-1.311	-1.311	0.000	0.000	0.000	0.000
115	A	118	ILE	0	-0.046	-0.013	20.003	-0.615	-0.615	0.000	0.000	0.000	0.000
116	A	119	PRO	0	-0.066	-0.036	17.616	-0.220	-0.220	0.000	0.000	0.000	0.000
117	A	120	THR	0	0.037	0.010	14.876	-1.219	-1.219	0.000	0.000	0.000	0.000
118	A	121	GLN	0	0.007	0.013	15.674	-0.324	-0.324	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.873	0.939	17.120	14.779	14.779	0.000	0.000	0.000	0.000
120	A	123	TYR	0	-0.007	-0.012	11.880	0.115	0.115	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.092	0.052	11.544	0.820	0.820	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.808	0.913	12.583	15.501	15.501	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.902	0.943	14.001	15.919	15.919	0.000	0.000	0.000	0.000
124	A	127	PRO	0	0.052	0.022	13.786	1.590	1.590	0.000	0.000	0.000	0.000
125	A	128	TYR	0	-0.036	-0.018	16.658	-0.181	-0.181	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.059	0.040	17.717	-0.187	-0.187	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.085	-0.068	18.453	0.426	0.426	0.000	0.000	0.000	0.000
128	A	131	GLY	0	0.028	0.023	21.770	-0.263	-0.263	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.059	-0.036	23.361	0.331	0.331	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.012	0.023	27.038	-0.120	-0.120	0.000	0.000	0.000	0.000
131	A	134	ILE	0	-0.013	-0.014	28.905	0.189	0.189	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.037	0.024	32.313	0.037	0.037	0.000	0.000	0.000	0.000
133	A	136	GLY	0	0.037	0.005	36.055	0.008	0.008	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.014	0.007	38.651	0.019	0.019	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.778	-0.894	40.228	-8.021	-8.021	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.849	-0.909	43.102	-7.147	-7.147	0.000	0.000	0.000	0.000
137	A	140	MET	0	-0.057	0.004	38.939	0.031	0.031	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.035	0.021	42.986	0.076	0.076	0.000	0.000	0.000	0.000
139	A	142	PRO	0	-0.040	0.002	41.054	-0.124	-0.124	0.000	0.000	0.000	0.000
140	A	143	HIS	0	-0.001	-0.032	36.166	-0.256	-0.256	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.018	0.003	33.029	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	145	PHE	0	0.006	0.003	30.368	-0.151	-0.151	0.000	0.000	0.000	0.000
143	A	146	GLN	0	0.022	0.007	23.509	0.233	0.233	0.000	0.000	0.000	0.000
144	A	147	THR	0	-0.002	-0.012	24.264	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	148	CYS	0	0.007	0.004	20.128	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.014	0.004	16.754	0.305	0.305	0.000	0.000	0.000	0.000
147	A	150	SER	0	-0.036	-0.020	17.319	-0.734	-0.734	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.011	-0.002	18.980	0.609	0.609	0.000	0.000	0.000	0.000
149	A	152	ASN	0	-0.047	-0.002	21.550	0.767	0.767	0.000	0.000	0.000	0.000
150	A	153	TYR	0	-0.010	-0.006	23.258	-0.301	-0.301	0.000	0.000	0.000	0.000
151	A	154	PHE	0	-0.006	-0.021	22.869	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.829	-0.892	28.491	-9.168	-9.168	0.000	0.000	0.000	0.000
153	A	156	CYS	0	-0.070	-0.031	30.200	-0.266	-0.266	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.881	0.924	32.876	8.577	8.577	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.052	0.022	34.466	0.243	0.243	0.000	0.000	0.000	0.000
156	A	159	MET	0	-0.056	-0.010	28.150	-0.370	-0.370	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.001	-0.021	29.388	0.235	0.235	0.000	0.000	0.000	0.000
158	A	161	ILE	0	-0.031	-0.014	24.659	-0.493	-0.493	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.074	0.040	24.186	0.394	0.394	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.045	-0.011	23.908	-0.154	-0.154	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.886	0.916	24.635	11.683	11.683	0.000	0.000	0.000	0.000
162	A	165	SER	0	0.012	-0.009	26.142	0.512	0.512	0.000	0.000	0.000	0.000
163	A	166	GLN	0	-0.019	-0.007	25.413	0.580	0.580	0.000	0.000	0.000	0.000
164	A	167	SER	0	0.047	0.031	28.192	0.163	0.163	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.085	0.059	31.214	0.312	0.312	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.897	0.943	27.263	11.617	11.617	0.000	0.000	0.000	0.000
167	A	170	THR	0	0.022	-0.002	31.585	0.302	0.302	0.000	0.000	0.000	0.000
168	A	171	TYR	0	-0.046	-0.025	34.002	0.269	0.269	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.045	-0.042	32.436	0.197	0.197	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-1.001	-0.990	33.487	-9.513	-9.513	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.807	0.877	35.958	8.734	8.734	0.000	0.000	0.000	0.000
172	A	175	HIS	0	0.058	0.032	39.182	0.303	0.303	0.000	0.000	0.000	0.000
173	A	176	MET	0	-0.016	0.013	37.423	0.006	0.006	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.054	-0.045	39.345	-0.060	-0.060	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.870	-0.931	42.849	-7.049	-7.049	0.000	0.000	0.000	0.000
176	A	179	PHE	0	0.016	-0.003	37.610	0.094	0.094	0.000	0.000	0.000	0.000
177	A	180	MET	0	-0.012	0.010	40.899	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	181	GLN	0	0.001	-0.004	43.880	0.206	0.206	0.000	0.000	0.000	0.000
179	A	182	CYS	0	-0.058	0.011	45.452	0.068	0.068	0.000	0.000	0.000	0.000
180	A	183	ASN	0	0.028	0.009	47.631	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	184	LEU	0	0.018	0.000	44.980	-0.181	-0.181	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.823	-0.920	45.852	-6.716	-6.716	0.000	0.000	0.000	0.000
183	A	186	GLU	-1	-0.885	-0.951	46.469	-6.791	-6.791	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.030	-0.012	40.934	-0.179	-0.179	0.000	0.000	0.000	0.000
185	A	188	VAL	0	-0.008	-0.004	41.606	-0.275	-0.275	0.000	0.000	0.000	0.000
186	A	189	LYS	1	0.936	0.981	41.719	6.747	6.747	0.000	0.000	0.000	0.000
187	A	190	HIS	0	0.000	0.034	40.883	-0.191	-0.191	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.015	0.012	37.859	-0.200	-0.200	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.013	-0.008	37.476	-0.302	-0.302	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.845	0.950	39.474	7.509	7.509	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.034	0.007	35.220	-0.193	-0.193	0.000	0.000	0.000	0.000
192	A	195	LEU	0	-0.016	-0.025	32.634	-0.308	-0.308	0.000	0.000	0.000	0.000
193	A	196	ARG	1	0.796	0.886	34.055	7.618	7.618	0.000	0.000	0.000	0.000
194	A	197	GLU	-1	-0.756	-0.867	34.772	-9.000	-9.000	0.000	0.000	0.000	0.000
195	A	198	THR	0	-0.109	-0.058	29.937	-0.332	-0.332	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.052	-0.005	30.726	-0.533	-0.533	0.000	0.000	0.000	0.000
197	A	200	PRO	0	0.071	0.043	31.730	0.061	0.061	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.048	0.027	34.345	0.099	0.099	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.964	-0.965	36.260	-8.622	-8.622	0.000	0.000	0.000	0.000
200	A	203	GLN	0	-0.131	-0.070	32.721	-0.092	-0.092	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.676	-0.834	36.999	-8.061	-8.061	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.101	-0.044	35.868	-0.099	-0.099	0.000	0.000	0.000	0.000
203	A	206	THR	0	-0.003	-0.010	39.514	0.264	0.264	0.000	0.000	0.000	0.000
204	A	207	THR	0	0.060	0.010	41.211	-0.176	-0.176	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.811	0.908	40.747	7.605	7.605	0.000	0.000	0.000	0.000
206	A	209	ASN	0	0.025	-0.005	36.663	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.081	0.048	36.866	-0.349	-0.349	0.000	0.000	0.000	0.000
208	A	211	SER	0	-0.034	-0.020	36.207	0.091	0.091	0.000	0.000	0.000	0.000
209	A	212	ILE	0	0.023	0.019	37.253	-0.252	-0.252	0.000	0.000	0.000	0.000
210	A	213	GLY	0	0.004	-0.002	38.322	0.109	0.109	0.000	0.000	0.000	0.000
211	A	214	ILE	0	0.001	0.008	39.254	-0.156	-0.156	0.000	0.000	0.000	0.000
212	A	215	VAL	0	-0.008	0.004	39.698	0.055	0.055	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.017	-0.004	42.630	-0.099	-0.099	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.845	0.938	44.845	6.409	6.409	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.892	-0.952	48.008	-6.308	-6.308	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.016	0.001	46.197	0.117	0.117	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.894	-0.943	45.640	-6.961	-6.961	0.000	0.000	0.000	0.000
218	A	221	PHE	0	-0.116	-0.056	36.746	-0.151	-0.151	0.000	0.000	0.000	0.000
219	A	222	THR	0	0.041	0.039	42.653	0.017	0.017	0.000	0.000	0.000	0.000
220	A	223	ILE	0	-0.078	-0.053	38.701	-0.203	-0.203	0.000	0.000	0.000	0.000
221	A	224	TYR	0	0.002	0.012	41.757	0.176	0.176	0.000	0.000	0.000	0.000
222	A	225	ASP	-1	-0.851	-0.943	39.872	-8.496	-8.496	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.789	-0.902	42.327	-7.590	-7.590	0.000	0.000	0.000	0.000
224	A	227	ASP	-1	-0.904	-0.936	45.502	-7.011	-7.011	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.817	-0.914	46.981	-6.428	-6.428	0.000	0.000	0.000	0.000
226	A	229	VAL	0	-0.090	-0.048	42.942	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	230	SER	0	0.016	0.007	45.344	-0.093	-0.093	0.000	0.000	0.000	0.000
228	A	231	PRO	0	0.034	0.023	47.881	-0.043	-0.043	0.000	0.000	0.000	0.000
229	A	232	PHE	0	-0.035	-0.021	44.753	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.053	-0.026	41.978	-0.159	-0.159	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.854	-0.912	44.967	-6.666	-6.666	0.000	0.000	0.000	0.000
232	A	235	GLY	0	-0.052	-0.037	47.584	0.017	0.017	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.028	-0.006	43.296	-0.099	-0.099	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.893	-0.964	41.660	-7.417	-7.417	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.881	-0.949	38.618	-8.491	-8.491	0.000	0.000	0.000	0.000
236	A	239	ARG	1	0.897	0.956	33.892	9.373	9.373	0.000	0.000	0.000	0.000
237	A	240	PRO	0	-0.026	-0.007	36.643	-0.089	-0.089	0.000	0.000	0.000	0.000
238	A	241	GLN	-1	-0.985	-1.004	32.468	-9.539	-9.539	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)