FMO DATABASE

FMODB ID: N6NMQ

Calculation Name: 4V6W-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4V6W

Chain ID: A

ChEMBL ID:

UniProt ID: P13060

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2295680.780165
FMO2-HF: Nuclear repulsion	2212085.543231
FMO2-HF: Total energy	-83595.236934
FMO2-MP2: Total energy	-83842.526866

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:2:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
507.594	510.376	0.186	-1.099	-1.868	-0.008

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.899 / q_NPA : 0.938

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	4	TYR	0	-0.006	-0.022	3.844	6.583	7.675	-0.007	-0.445	-0.639	-0.002
4	A	5	ARG	1	0.977	0.993	2.862	65.714	67.181	0.194	-0.624	-1.037	-0.006
5	A	6	TYR	0	0.140	0.079	4.649	2.965	3.188	-0.001	-0.030	-0.192	0.000
6	A	7	MET	0	-0.008	-0.002	7.998	5.294	5.294	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.094	-0.058	7.152	6.346	6.346	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.915	-0.958	10.964	-24.382	-24.382	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.069	0.041	11.615	2.177	2.177	0.000	0.000	0.000	0.000
10	A	11	TYR	0	0.000	-0.023	12.931	1.520	1.520	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.905	0.955	12.291	24.315	24.315	0.000	0.000	0.000	0.000
12	A	13	LYS	1	1.023	1.030	16.173	19.212	19.212	0.000	0.000	0.000	0.000
13	A	14	LYS	0	-0.004	0.008	19.246	0.050	0.050	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.017	-0.023	21.888	0.774	0.774	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.051	0.036	20.361	0.269	0.269	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.804	-0.899	22.664	-12.454	-12.454	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.025	0.012	18.172	0.183	0.183	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.042	-0.023	18.899	-0.210	-0.210	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.942	0.972	21.693	12.157	12.157	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.073	0.037	24.926	0.592	0.592	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.016	0.010	19.500	0.139	0.139	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.092	-0.059	22.465	0.147	0.147	0.000	0.000	0.000	0.000
23	A	24	ARG	1	1.002	1.012	25.060	11.111	11.111	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.087	0.056	25.808	0.306	0.306	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.903	0.952	18.460	15.941	15.941	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.063	-0.045	26.056	0.134	0.134	0.000	0.000	0.000	0.000
27	A	28	TRP	0	0.060	0.006	29.121	0.383	0.383	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.070	0.050	26.225	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.012	-0.016	27.090	0.196	0.196	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.875	0.954	30.552	9.184	9.184	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.076	0.048	33.840	0.208	0.208	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.023	0.032	30.647	0.186	0.186	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.043	0.016	33.609	0.049	0.049	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.828	0.914	33.242	8.479	8.479	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.025	-0.012	31.664	-0.278	-0.278	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.108	0.053	29.839	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.999	1.000	26.861	10.058	10.058	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.034	-0.043	22.292	0.265	0.265	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.020	0.009	22.573	-0.210	-0.210	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.987	0.991	17.236	15.917	15.917	0.000	0.000	0.000	0.000
41	A	42	PRO	0	-0.008	-0.006	15.865	0.497	0.497	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.061	-0.047	17.002	-0.533	-0.533	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.871	0.906	15.395	16.177	16.177	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.065	0.051	10.570	0.678	0.678	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.784	-0.926	8.204	-36.301	-36.301	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.832	0.925	11.169	19.017	19.017	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.027	0.037	14.366	1.291	1.291	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.975	0.982	6.854	35.021	35.021	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.912	0.955	10.238	27.951	27.951	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.049	-0.018	14.070	1.093	1.093	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.028	-0.001	16.890	0.990	0.990	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.026	-0.021	16.756	0.302	0.302	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.924	0.959	15.788	15.579	15.579	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.007	0.004	15.360	0.846	0.846	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.925	0.957	17.081	15.024	15.024	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.046	0.034	19.993	0.343	0.343	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.017	0.003	23.573	0.121	0.121	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.003	-0.009	20.916	0.067	0.067	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.037	0.019	22.750	-0.194	-0.194	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.013	0.009	19.756	-0.240	-0.240	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.021	0.014	23.971	0.480	0.480	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.889	0.955	22.490	12.609	12.609	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.025	-0.016	27.188	0.500	0.500	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.885	0.965	29.332	9.081	9.081	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.071	-0.056	31.957	0.383	0.383	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.993	0.990	34.087	7.631	7.631	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.899	0.959	32.075	9.738	9.738	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.039	0.026	36.375	0.190	0.190	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.016	0.009	38.856	-0.085	-0.085	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.892	0.943	38.156	8.102	8.102	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.988	0.998	43.452	6.980	6.980	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.927	0.975	46.932	6.305	6.305	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.004	0.010	48.918	0.035	0.035	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.005	-0.004	51.430	0.068	0.068	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.046	0.033	54.693	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.941	0.960	55.776	5.838	5.838	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.068	0.052	58.434	0.046	0.046	0.000	0.000	0.000	0.000
78	A	79	CYS	0	-0.013	-0.017	58.977	-0.110	-0.110	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.052	-0.042	54.858	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	81	TYR	0	0.089	0.042	58.290	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.045	0.024	60.177	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.993	1.007	59.108	5.341	5.341	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.167	0.082	58.317	-0.133	-0.133	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.957	0.987	54.193	5.811	5.811	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.125	-0.074	53.689	-0.145	-0.145	0.000	0.000	0.000	0.000
86	A	87	HIS	0	0.073	0.031	54.050	-0.127	-0.127	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.003	0.025	51.190	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.036	0.001	50.362	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.007	-0.028	47.857	-0.212	-0.212	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.029	0.020	45.657	-0.204	-0.204	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.010	0.021	45.199	-0.141	-0.141	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.959	0.969	40.251	7.490	7.490	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.066	-0.038	37.527	0.099	0.099	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.052	0.042	38.602	-0.170	-0.170	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.804	0.873	35.084	8.752	8.752	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.068	0.044	32.226	0.064	0.064	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.003	-0.025	32.176	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.029	0.032	25.100	0.252	0.252	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.005	-0.001	29.490	0.106	0.106	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.030	-0.019	31.931	0.187	0.187	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.013	0.002	29.754	0.224	0.224	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.748	-0.849	27.293	-11.251	-11.251	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.830	-0.915	30.975	-8.557	-8.557	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.847	0.934	34.221	8.815	8.815	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.037	0.027	29.700	0.168	0.168	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.062	0.030	33.177	0.109	0.109	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.835	0.897	34.062	8.373	8.373	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.970	0.996	35.867	8.595	8.595	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.006	0.006	31.063	0.031	0.031	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.044	0.017	33.427	-0.242	-0.242	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.007	0.013	35.043	0.067	0.067	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.055	-0.010	28.735	-0.193	-0.193	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.827	0.920	29.466	9.830	9.830	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.025	0.016	26.891	-0.458	-0.458	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.053	-0.028	21.660	0.174	0.174	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.002	0.002	21.105	0.621	0.621	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.031	-0.004	24.215	0.075	0.075	0.000	0.000	0.000	0.000
118	A	119	TYR	0	-0.011	-0.004	20.041	-0.129	-0.129	0.000	0.000	0.000	0.000
119	A	120	TRP	0	0.048	0.015	22.196	0.540	0.540	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.023	0.007	20.841	-0.885	-0.885	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.042	0.010	22.494	-0.300	-0.300	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.013	-0.013	25.484	0.734	0.734	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.782	-0.858	29.180	-10.456	-10.456	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.013	-0.027	32.381	0.122	0.122	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.024	0.023	35.926	0.095	0.095	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.030	-0.025	32.603	0.080	0.080	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.805	0.905	29.345	10.260	10.260	0.000	0.000	0.000	0.000
128	A	129	TYR	0	0.069	0.032	23.985	0.239	0.239	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.030	-0.033	24.954	-0.390	-0.390	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.691	-0.798	20.295	-15.235	-15.235	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.066	-0.046	23.334	-0.212	-0.212	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.018	-0.001	19.475	0.088	0.088	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.007	0.006	23.386	0.400	0.400	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.007	0.004	23.824	-0.491	-0.491	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.741	-0.893	26.223	-10.680	-10.680	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.075	-0.045	28.773	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	138	HIS	0	0.025	-0.002	30.525	0.188	0.188	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.061	0.047	27.715	0.229	0.229	0.000	0.000	0.000	0.000
139	A	140	SER	0	0.003	-0.002	29.321	-0.308	-0.308	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.079	0.053	24.348	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.040	-0.020	24.510	-0.324	-0.324	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.929	0.941	26.460	9.394	9.394	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.917	0.967	27.044	10.640	10.640	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.788	-0.881	22.358	-13.783	-13.783	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.090	0.031	23.912	-0.326	-0.326	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.887	0.943	18.188	16.189	16.189	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.045	-0.028	20.437	-0.194	-0.194	0.000	0.000	0.000	0.000
148	A	149	ASN	0	0.109	0.068	24.488	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	150	TRP	0	0.011	0.001	26.179	0.645	0.645	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.070	-0.046	24.239	0.346	0.346	0.000	0.000	0.000	0.000
151	A	152	CYS	0	0.043	0.027	28.770	0.247	0.247	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.988	1.016	31.450	10.015	10.015	0.000	0.000	0.000	0.000
153	A	154	HIS	0	0.083	0.017	33.875	-0.259	-0.259	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.055	0.036	34.363	0.092	0.092	0.000	0.000	0.000	0.000
155	A	156	HIS	0	-0.017	0.014	29.891	-0.072	-0.072	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.960	0.993	32.990	7.882	7.882	0.000	0.000	0.000	0.000
157	A	158	HIS	0	0.048	0.036	34.417	0.263	0.263	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.906	0.957	25.882	11.536	11.536	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.825	-0.916	31.087	-9.751	-9.751	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.027	0.016	33.077	0.091	0.091	0.000	0.000	0.000	0.000
161	A	162	ARG	1	0.891	0.933	36.055	8.766	8.766	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.009	-0.001	33.201	0.031	0.031	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.040	-0.029	31.327	-0.097	-0.097	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.011	-0.015	27.605	-0.222	-0.222	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.018	-0.027	24.009	0.340	0.340	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.011	0.017	26.495	0.206	0.206	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.007	0.011	28.779	0.380	0.380	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.920	0.965	27.049	11.756	11.756	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.014	0.002	28.660	0.316	0.316	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.072	-0.044	30.700	0.367	0.367	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.868	0.922	33.554	9.483	9.483	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.044	0.034	34.001	0.254	0.254	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.050	-0.014	33.360	0.119	0.119	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.014	0.018	31.605	-0.360	-0.360	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.985	0.987	29.782	10.725	10.725	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.060	0.019	32.422	-0.280	-0.280	0.000	0.000	0.000	0.000
177	A	178	TYR	0	0.121	0.043	35.835	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.967	0.999	34.349	9.134	9.134	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.010	0.014	31.491	0.006	0.006	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.008	-0.011	37.972	0.103	0.103	0.000	0.000	0.000	0.000
181	A	182	GLN	0	0.007	0.006	40.742	0.172	0.172	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.047	-0.023	39.242	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.011	0.005	35.152	-0.138	-0.138	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.001	-0.003	38.039	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.054	0.003	40.720	0.183	0.183	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.060	-0.034	38.279	0.084	0.084	0.000	0.000	0.000	0.000
187	A	188	ARG	1	1.000	0.985	37.969	8.167	8.167	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.974	0.987	41.426	7.310	7.310	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.016	0.010	42.855	0.136	0.136	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.027	0.017	43.003	0.107	0.107	0.000	0.000	0.000	0.000
191	A	192	TRP	0	0.051	0.013	44.921	0.083	0.083	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.970	0.985	46.851	6.857	6.857	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.966	0.985	43.886	7.264	7.264	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.870	0.956	46.003	6.913	6.913	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.006	0.003	51.359	0.055	0.055	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.912	0.956	51.481	6.159	6.159	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.818	-0.895	55.709	-5.257	-5.257	0.000	0.000	0.000	0.000
198	A	199	HIS	0	-0.091	-0.055	52.620	-0.073	-0.073	0.000	0.000	0.000	0.000
199	A	200	MET	0	0.014	0.016	57.707	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	201	HIS	0	0.026	0.007	56.659	0.045	0.045	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.952	0.962	61.488	5.146	5.146	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.915	0.962	64.378	4.925	4.925	0.000	0.000	0.000	0.000
203	A	204	ARG	0	0.098	0.075	64.619	0.129	0.129	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)