FMO DATABASE

FMODB ID: 46G4N

Calculation Name: 4Q4V-3-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4Q4V

Chain ID: 3

ChEMBL ID:

UniProt ID: V9VEF3

Base Structure: X-ray

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	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2595788.410405
FMO2-HF: Nuclear repulsion	2500351.351467
FMO2-HF: Total energy	-95437.058938
FMO2-MP2: Total energy	-95702.61163

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-27.676	-26.836	-0.004	-0.259	-0.577	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.915

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].
3	A	3	PRO	0	0.017	0.004	3.842	3.346	4.186	-0.004	-0.259	-0.577
4	A	4	THR	0	-0.011	0.002	6.456	4.282	4.282	0.000	0.000	0.000
5	A	5	MET	0	0.007	-0.001	8.877	0.134	0.134	0.000	0.000	0.000
6	A	6	LEU	0	-0.007	0.009	12.078	0.569	0.569	0.000	0.000	0.000
7	A	7	THR	0	0.025	0.016	14.352	0.370	0.370	0.000	0.000	0.000
8	A	8	PRO	0	0.020	-0.016	17.910	0.035	0.035	0.000	0.000	0.000
9	A	9	GLY	0	0.040	0.026	20.962	-0.154	-0.154	0.000	0.000	0.000
10	A	10	SER	0	-0.022	-0.009	15.710	-0.011	-0.011	0.000	0.000	0.000
11	A	11	SER	0	-0.045	-0.031	17.339	0.211	0.211	0.000	0.000	0.000
12	A	12	GLN	0	-0.019	0.010	19.425	0.677	0.677	0.000	0.000	0.000
13	A	13	PHE	0	0.004	-0.003	22.629	-0.282	-0.282	0.000	0.000	0.000
14	A	14	LEU	0	-0.044	-0.010	25.362	0.386	0.386	0.000	0.000	0.000
15	A	15	THR	0	-0.012	-0.014	27.894	-0.104	-0.104	0.000	0.000	0.000
16	A	16	SER	0	-0.015	-0.006	30.374	0.262	0.262	0.000	0.000	0.000
17	A	17	ASP	-1	-0.928	-0.965	25.082	-12.206	-12.206	0.000	0.000	0.000
18	A	18	ASP	-1	-0.904	-0.953	25.543	-11.078	-11.078	0.000	0.000	0.000
19	A	19	PHE	0	-0.043	-0.019	21.202	-0.680	-0.680	0.000	0.000	0.000
20	A	20	GLN	0	-0.011	-0.005	19.730	0.435	0.435	0.000	0.000	0.000
21	A	21	SER	0	0.011	-0.002	20.457	-0.400	-0.400	0.000	0.000	0.000
22	A	22	PRO	0	-0.034	-0.010	19.495	0.203	0.203	0.000	0.000	0.000
23	A	23	CYS	0	0.023	0.029	21.511	0.510	0.510	0.000	0.000	0.000
24	A	24	ALA	0	0.015	-0.001	24.780	-0.193	-0.193	0.000	0.000	0.000
25	A	25	LEU	0	-0.029	-0.020	26.566	0.211	0.211	0.000	0.000	0.000
26	A	26	PRO	0	0.004	-0.004	24.641	0.077	0.077	0.000	0.000	0.000
27	A	27	ASN	0	-0.052	-0.044	26.256	0.117	0.117	0.000	0.000	0.000
28	A	28	PHE	0	-0.009	0.010	29.051	0.302	0.302	0.000	0.000	0.000
29	A	29	ASP	-1	-0.913	-0.951	32.017	-8.616	-8.616	0.000	0.000	0.000
30	A	30	VAL	0	-0.023	-0.013	33.748	0.132	0.132	0.000	0.000	0.000
31	A	31	THR	0	-0.005	-0.014	36.446	0.073	0.073	0.000	0.000	0.000
32	A	32	PRO	0	0.005	0.006	40.159	-0.021	-0.021	0.000	0.000	0.000
33	A	33	PRO	0	0.002	0.015	39.732	0.149	0.149	0.000	0.000	0.000
34	A	34	ILE	0	-0.011	-0.013	42.494	0.112	0.112	0.000	0.000	0.000
35	A	35	HIS	0	0.015	0.006	46.006	-0.143	-0.143	0.000	0.000	0.000
36	A	36	ILE	0	0.007	0.000	46.199	0.115	0.115	0.000	0.000	0.000
37	A	37	PRO	0	-0.060	-0.037	49.493	-0.019	-0.019	0.000	0.000	0.000
38	A	38	GLY	0	0.001	-0.001	51.402	-0.006	-0.006	0.000	0.000	0.000
39	A	39	GLU	-1	-0.923	-0.954	43.453	-7.205	-7.205	0.000	0.000	0.000
40	A	40	VAL	0	-0.049	-0.024	46.015	0.127	0.127	0.000	0.000	0.000
41	A	41	PHE	0	-0.015	-0.003	42.414	-0.172	-0.172	0.000	0.000	0.000
42	A	42	ASN	0	-0.039	-0.029	42.551	-0.092	-0.092	0.000	0.000	0.000
43	A	43	MET	0	0.035	0.015	43.886	0.127	0.127	0.000	0.000	0.000
44	A	44	MET	0	-0.019	-0.011	46.455	0.141	0.141	0.000	0.000	0.000
45	A	45	GLU	-1	-0.770	-0.880	47.109	-6.541	-6.541	0.000	0.000	0.000
46	A	46	LEU	0	-0.006	-0.014	48.474	0.150	0.150	0.000	0.000	0.000
47	A	47	ALA	0	-0.026	-0.012	51.147	0.114	0.114	0.000	0.000	0.000
48	A	48	GLU	-1	-0.948	-0.972	52.501	-5.876	-5.876	0.000	0.000	0.000
49	A	49	ILE	0	-0.022	0.004	53.927	0.132	0.132	0.000	0.000	0.000
50	A	50	ASP	-1	-0.842	-0.879	57.019	-5.161	-5.161	0.000	0.000	0.000
51	A	51	SER	0	-0.021	-0.014	58.377	-0.008	-0.008	0.000	0.000	0.000
52	A	52	MET	0	-0.001	-0.002	60.390	0.060	0.060	0.000	0.000	0.000
53	A	53	ILE	0	0.027	0.007	62.328	-0.068	-0.068	0.000	0.000	0.000
54	A	54	PRO	0	-0.002	0.020	62.535	0.097	0.097	0.000	0.000	0.000
55	A	55	MET	0	0.004	-0.015	65.481	0.003	0.003	0.000	0.000	0.000
56	A	56	ASN	0	0.003	0.002	67.803	0.039	0.039	0.000	0.000	0.000
57	A	57	SER	0	0.019	0.011	66.361	0.021	0.021	0.000	0.000	0.000
58	A	58	VAL	0	-0.024	-0.009	68.337	-0.035	-0.035	0.000	0.000	0.000
59	A	59	THR	0	0.032	-0.008	70.930	-0.054	-0.054	0.000	0.000	0.000
60	A	60	GLY	0	0.000	0.003	71.994	0.057	0.057	0.000	0.000	0.000
61	A	61	LYS	1	0.917	0.980	71.503	4.331	4.331	0.000	0.000	0.000
62	A	62	ALA	0	0.002	0.008	66.253	-0.051	-0.051	0.000	0.000	0.000
63	A	63	ASN	0	-0.051	-0.038	63.307	-0.045	-0.045	0.000	0.000	0.000
64	A	64	THR	0	-0.002	0.001	66.010	0.035	0.035	0.000	0.000	0.000
65	A	65	MET	0	0.065	0.022	67.459	-0.088	-0.088	0.000	0.000	0.000
66	A	66	GLU	-1	-0.905	-0.978	69.498	-4.443	-4.443	0.000	0.000	0.000
67	A	67	MET	0	-0.037	0.006	64.000	0.025	0.025	0.000	0.000	0.000
68	A	68	TYR	0	0.003	0.003	62.221	-0.013	-0.013	0.000	0.000	0.000
69	A	69	PRO	0	-0.035	-0.005	68.620	0.008	0.008	0.000	0.000	0.000
70	A	70	ILE	0	0.010	0.010	69.820	0.016	0.016	0.000	0.000	0.000
71	A	71	PRO	0	-0.032	-0.027	73.539	0.038	0.038	0.000	0.000	0.000
72	A	72	LEU	0	-0.007	-0.003	76.887	-0.008	-0.008	0.000	0.000	0.000
73	A	73	ASP	-1	-0.840	-0.924	79.843	-3.802	-3.802	0.000	0.000	0.000
74	A	74	ASP	-1	-0.857	-0.930	83.678	-3.660	-3.660	0.000	0.000	0.000
75	A	75	LYS	1	0.861	0.923	86.177	3.783	3.783	0.000	0.000	0.000
76	A	76	GLY	0	-0.028	-0.006	84.868	0.021	0.021	0.000	0.000	0.000
77	A	77	SER	0	-0.013	-0.015	82.708	0.035	0.035	0.000	0.000	0.000
78	A	78	ALA	0	0.023	0.000	82.897	-0.033	-0.033	0.000	0.000	0.000
79	A	79	THR	0	-0.012	0.005	79.823	-0.015	-0.015	0.000	0.000	0.000
80	A	80	PRO	0	-0.035	-0.007	74.967	0.012	0.012	0.000	0.000	0.000
81	A	81	ILE	0	-0.018	-0.016	75.287	0.013	0.013	0.000	0.000	0.000
82	A	82	PHE	0	0.019	-0.004	68.595	-0.026	-0.026	0.000	0.000	0.000
83	A	83	SER	0	-0.016	-0.026	70.354	0.037	0.037	0.000	0.000	0.000
84	A	84	ILE	0	-0.013	0.005	63.776	-0.007	-0.007	0.000	0.000	0.000
85	A	85	SER	0	0.043	0.028	62.773	0.048	0.048	0.000	0.000	0.000
86	A	86	LEU	0	-0.001	0.022	59.555	-0.047	-0.047	0.000	0.000	0.000
87	A	87	SER	0	-0.026	-0.030	57.816	-0.076	-0.076	0.000	0.000	0.000
88	A	88	PRO	0	0.030	0.013	54.990	0.013	0.013	0.000	0.000	0.000
89	A	89	ALA	0	0.053	0.041	52.257	-0.014	-0.014	0.000	0.000	0.000
90	A	90	SER	0	-0.025	-0.019	54.276	-0.003	-0.003	0.000	0.000	0.000
91	A	91	ASP	-1	-0.746	-0.894	56.463	-5.064	-5.064	0.000	0.000	0.000
92	A	92	LYS	1	0.905	0.948	59.484	4.930	4.930	0.000	0.000	0.000
93	A	93	ARG	1	0.797	0.911	61.488	4.854	4.854	0.000	0.000	0.000
94	A	94	LEU	0	0.022	0.006	59.029	-0.040	-0.040	0.000	0.000	0.000
95	A	95	GLN	0	-0.019	0.019	55.529	-0.126	-0.126	0.000	0.000	0.000
96	A	96	TYR	0	0.000	0.005	55.548	-0.105	-0.105	0.000	0.000	0.000
97	A	97	THR	0	-0.044	-0.019	57.666	0.029	0.029	0.000	0.000	0.000
98	A	98	MET	0	0.045	0.017	51.406	-0.069	-0.069	0.000	0.000	0.000
99	A	99	LEU	0	0.035	0.019	53.056	-0.131	-0.131	0.000	0.000	0.000
100	A	100	GLY	0	-0.002	0.004	52.781	-0.114	-0.114	0.000	0.000	0.000
101	A	101	GLU	-1	-0.806	-0.892	51.526	-6.119	-6.119	0.000	0.000	0.000
102	A	102	ILE	0	-0.024	-0.003	47.768	-0.159	-0.159	0.000	0.000	0.000
103	A	103	LEU	0	-0.035	-0.033	47.998	-0.156	-0.156	0.000	0.000	0.000
104	A	104	ASN	0	-0.075	-0.052	49.004	-0.111	-0.111	0.000	0.000	0.000
105	A	105	TYR	0	0.046	0.033	43.622	-0.004	-0.004	0.000	0.000	0.000
106	A	106	TYR	0	-0.009	0.008	41.649	-0.279	-0.279	0.000	0.000	0.000
107	A	107	THR	0	-0.010	-0.013	43.573	0.160	0.160	0.000	0.000	0.000
108	A	108	HIS	0	-0.039	-0.020	43.269	0.086	0.086	0.000	0.000	0.000
109	A	109	TRP	0	0.055	0.012	47.284	-0.046	-0.046	0.000	0.000	0.000
110	A	110	THR	0	-0.014	-0.025	49.250	0.088	0.088	0.000	0.000	0.000
111	A	111	GLY	0	0.079	0.051	51.626	-0.051	-0.051	0.000	0.000	0.000
112	A	112	SER	0	-0.061	-0.073	54.147	0.099	0.099	0.000	0.000	0.000
113	A	113	LEU	0	-0.026	-0.013	56.069	-0.054	-0.054	0.000	0.000	0.000
114	A	114	ARG	1	0.904	0.938	58.048	5.529	5.529	0.000	0.000	0.000
115	A	115	PHE	0	0.001	-0.010	61.386	-0.043	-0.043	0.000	0.000	0.000
116	A	116	THR	0	0.006	-0.005	64.108	0.095	0.095	0.000	0.000	0.000
117	A	117	PHE	0	-0.011	-0.014	66.368	-0.013	-0.013	0.000	0.000	0.000
118	A	118	LEU	0	0.037	0.022	69.696	0.032	0.032	0.000	0.000	0.000
119	A	119	PHE	0	0.020	0.000	71.737	0.013	0.013	0.000	0.000	0.000
120	A	120	CYS	0	-0.079	-0.031	73.939	-0.021	-0.021	0.000	0.000	0.000
121	A	121	GLY	0	0.027	0.019	76.674	0.030	0.030	0.000	0.000	0.000
122	A	122	SER	0	-0.012	-0.011	80.355	-0.021	-0.021	0.000	0.000	0.000
123	A	123	MET	0	0.015	0.000	82.817	0.006	0.006	0.000	0.000	0.000
124	A	124	MET	0	0.013	-0.001	83.669	0.020	0.020	0.000	0.000	0.000
125	A	125	ALA	0	-0.040	-0.009	83.221	0.040	0.040	0.000	0.000	0.000
126	A	126	THR	0	0.003	0.011	83.588	-0.031	-0.031	0.000	0.000	0.000
127	A	127	GLY	0	0.069	0.010	83.289	0.015	0.015	0.000	0.000	0.000
128	A	128	LYS	1	0.822	0.920	80.862	3.865	3.865	0.000	0.000	0.000
129	A	129	ILE	0	0.016	0.008	75.963	0.032	0.032	0.000	0.000	0.000
130	A	130	LEU	0	-0.018	0.004	74.788	-0.021	-0.021	0.000	0.000	0.000
131	A	131	LEU	0	0.009	0.009	70.715	-0.004	-0.004	0.000	0.000	0.000
132	A	132	SER	0	0.021	-0.007	70.751	-0.012	-0.012	0.000	0.000	0.000
133	A	133	TYR	0	0.026	-0.007	62.008	-0.023	-0.023	0.000	0.000	0.000
134	A	134	SER	0	0.007	-0.011	67.675	0.063	0.063	0.000	0.000	0.000
135	A	135	PRO	0	0.010	0.000	64.224	-0.043	-0.043	0.000	0.000	0.000
136	A	136	PRO	0	-0.015	0.000	61.362	0.083	0.083	0.000	0.000	0.000
137	A	137	GLY	0	0.016	0.022	64.663	0.021	0.021	0.000	0.000	0.000
138	A	138	ALA	0	-0.025	-0.005	66.076	0.065	0.065	0.000	0.000	0.000
139	A	139	LYS	1	0.844	0.903	69.502	4.189	4.189	0.000	0.000	0.000
140	A	140	PRO	0	0.029	0.016	69.260	0.018	0.018	0.000	0.000	0.000
141	A	141	PRO	0	-0.016	0.002	70.979	0.075	0.075	0.000	0.000	0.000
142	A	142	THR	0	0.032	0.004	74.140	-0.006	-0.006	0.000	0.000	0.000
143	A	143	THR	0	-0.012	-0.011	76.607	0.065	0.065	0.000	0.000	0.000
144	A	144	ARG	1	0.943	0.968	77.788	3.896	3.896	0.000	0.000	0.000
145	A	145	LYS	1	0.939	0.960	78.657	3.830	3.830	0.000	0.000	0.000
146	A	146	ASP	-1	-0.797	-0.873	75.615	-4.185	-4.185	0.000	0.000	0.000
147	A	147	ALA	0	-0.010	-0.012	73.990	-0.045	-0.045	0.000	0.000	0.000
148	A	148	MET	0	-0.071	-0.025	73.931	-0.048	-0.048	0.000	0.000	0.000
149	A	149	LEU	0	-0.002	-0.002	75.106	0.005	0.005	0.000	0.000	0.000
150	A	150	GLY	0	-0.007	0.022	70.937	-0.051	-0.051	0.000	0.000	0.000
151	A	151	THR	0	-0.015	-0.005	66.768	0.026	0.026	0.000	0.000	0.000
152	A	152	HIS	0	-0.059	-0.039	69.706	0.018	0.018	0.000	0.000	0.000
153	A	153	ILE	0	0.031	0.024	70.738	0.009	0.009	0.000	0.000	0.000
154	A	154	ILE	0	-0.035	-0.027	73.106	0.033	0.033	0.000	0.000	0.000
155	A	155	TRP	0	0.009	0.002	73.673	-0.017	-0.017	0.000	0.000	0.000
156	A	156	ASP	-1	-0.830	-0.922	76.438	-3.882	-3.882	0.000	0.000	0.000
157	A	157	LEU	0	-0.025	-0.001	77.839	-0.042	-0.042	0.000	0.000	0.000
158	A	158	GLY	0	0.040	0.003	79.383	0.061	0.061	0.000	0.000	0.000
159	A	159	LEU	0	-0.021	-0.012	79.174	-0.033	-0.033	0.000	0.000	0.000
160	A	160	GLN	0	-0.001	0.008	73.511	-0.011	-0.011	0.000	0.000	0.000
161	A	161	SER	0	0.037	0.020	73.446	-0.016	-0.016	0.000	0.000	0.000
162	A	162	SER	0	0.014	-0.006	70.138	-0.024	-0.024	0.000	0.000	0.000
163	A	163	CYS	0	-0.065	-0.008	71.306	0.017	0.017	0.000	0.000	0.000
164	A	164	THR	0	0.046	0.015	65.013	-0.022	-0.022	0.000	0.000	0.000
165	A	165	MET	0	-0.048	-0.007	65.989	0.061	0.061	0.000	0.000	0.000
166	A	166	LEU	0	0.017	-0.002	61.581	-0.069	-0.069	0.000	0.000	0.000
167	A	167	ALA	0	-0.004	0.001	61.664	0.080	0.080	0.000	0.000	0.000
168	A	168	PRO	0	0.011	-0.006	60.617	-0.097	-0.097	0.000	0.000	0.000
169	A	169	TRP	0	0.000	0.012	53.115	0.027	0.027	0.000	0.000	0.000
170	A	170	ILE	0	-0.013	0.009	58.183	0.003	0.003	0.000	0.000	0.000
171	A	171	SER	0	-0.024	-0.025	54.767	0.040	0.040	0.000	0.000	0.000
172	A	172	ASN	0	0.005	0.020	56.585	0.002	0.002	0.000	0.000	0.000
173	A	173	THR	0	-0.032	-0.032	51.460	-0.040	-0.040	0.000	0.000	0.000
174	A	174	VAL	0	0.029	0.010	48.579	0.051	0.051	0.000	0.000	0.000
175	A	175	TYR	0	0.003	0.005	45.909	-0.061	-0.061	0.000	0.000	0.000
176	A	176	ARG	1	0.799	0.930	50.241	5.622	5.622	0.000	0.000	0.000
177	A	177	ARG	1	0.913	0.931	48.934	6.189	6.189	0.000	0.000	0.000
178	A	178	CYS	0	-0.057	-0.007	48.674	0.151	0.151	0.000	0.000	0.000
179	A	179	ILE	0	0.030	0.005	49.950	-0.028	-0.028	0.000	0.000	0.000
180	A	180	LYS	1	0.925	0.966	52.770	5.402	5.402	0.000	0.000	0.000
181	A	181	ASP	-1	-0.771	-0.867	53.688	-6.037	-6.037	0.000	0.000	0.000
182	A	182	ASP	-1	-0.882	-0.934	55.858	-5.318	-5.318	0.000	0.000	0.000
183	A	183	PHE	0	-0.066	-0.031	52.257	0.023	0.023	0.000	0.000	0.000
184	A	184	THR	0	-0.041	-0.041	52.231	-0.026	-0.026	0.000	0.000	0.000
185	A	185	GLU	-1	-0.833	-0.911	55.657	-5.152	-5.152	0.000	0.000	0.000
186	A	186	GLY	0	0.045	0.012	59.003	-0.008	-0.008	0.000	0.000	0.000
187	A	187	GLY	0	0.025	0.036	60.161	0.036	0.036	0.000	0.000	0.000
188	A	188	TYR	0	-0.031	-0.032	63.828	-0.030	-0.030	0.000	0.000	0.000
189	A	189	ILE	0	0.012	0.017	63.757	0.028	0.028	0.000	0.000	0.000
190	A	190	THR	0	-0.055	-0.028	67.742	0.034	0.034	0.000	0.000	0.000
191	A	191	CYS	0	-0.036	0.002	71.463	0.003	0.003	0.000	0.000	0.000
192	A	192	PHE	0	0.044	0.019	74.102	0.035	0.035	0.000	0.000	0.000
193	A	193	TYR	0	0.095	0.057	77.955	-0.021	-0.021	0.000	0.000	0.000
194	A	194	GLN	0	0.011	0.002	80.018	0.003	0.003	0.000	0.000	0.000
195	A	195	THR	0	-0.050	-0.039	81.859	0.032	0.032	0.000	0.000	0.000
196	A	196	ARG	1	0.862	0.934	84.607	3.608	3.608	0.000	0.000	0.000
197	A	197	ILE	0	0.023	0.013	80.576	-0.007	-0.007	0.000	0.000	0.000
198	A	198	VAL	0	-0.041	-0.027	84.933	0.048	0.048	0.000	0.000	0.000
199	A	199	VAL	0	0.027	0.020	86.776	-0.035	-0.035	0.000	0.000	0.000
200	A	200	PRO	0	0.014	0.022	89.298	0.040	0.040	0.000	0.000	0.000
201	A	201	SER	0	0.022	-0.007	92.004	-0.026	-0.026	0.000	0.000	0.000
202	A	202	GLY	0	0.002	-0.008	93.222	-0.009	-0.009	0.000	0.000	0.000
203	A	203	THR	0	-0.028	0.001	87.352	-0.043	-0.043	0.000	0.000	0.000
204	A	204	PRO	0	-0.006	-0.008	85.181	0.025	0.025	0.000	0.000	0.000
205	A	205	THR	0	0.044	0.025	86.552	-0.031	-0.031	0.000	0.000	0.000
206	A	206	SER	0	-0.031	-0.016	82.992	-0.013	-0.013	0.000	0.000	0.000
207	A	207	MET	0	-0.044	-0.008	80.215	0.009	0.009	0.000	0.000	0.000
208	A	208	PHE	0	0.029	0.003	75.233	-0.016	-0.016	0.000	0.000	0.000
209	A	209	MET	0	-0.012	0.009	72.934	0.028	0.028	0.000	0.000	0.000
210	A	210	LEU	0	0.013	0.015	68.896	-0.023	-0.023	0.000	0.000	0.000
211	A	211	ALA	0	0.010	0.003	67.258	0.018	0.018	0.000	0.000	0.000
212	A	212	PHE	0	-0.004	-0.004	63.119	-0.034	-0.034	0.000	0.000	0.000
213	A	213	VAL	0	-0.035	-0.020	58.977	0.040	0.040	0.000	0.000	0.000
214	A	214	SER	0	0.037	0.009	57.554	-0.050	-0.050	0.000	0.000	0.000
215	A	215	ALA	0	0.002	0.000	53.740	0.051	0.051	0.000	0.000	0.000
216	A	216	CYS	0	-0.053	-0.013	55.725	0.119	0.119	0.000	0.000	0.000
217	A	217	PRO	0	0.076	0.022	53.052	-0.080	-0.080	0.000	0.000	0.000
218	A	218	ASP	-1	-0.837	-0.883	52.057	-5.860	-5.860	0.000	0.000	0.000
219	A	219	PHE	0	-0.045	-0.019	50.714	-0.080	-0.080	0.000	0.000	0.000
220	A	220	SER	0	-0.001	0.000	46.327	-0.168	-0.168	0.000	0.000	0.000
221	A	221	VAL	0	0.036	0.004	44.789	0.106	0.106	0.000	0.000	0.000
222	A	222	ARG	1	0.857	0.925	42.117	7.131	7.131	0.000	0.000	0.000
223	A	223	LEU	0	0.000	-0.007	39.744	0.127	0.127	0.000	0.000	0.000
224	A	224	LEU	0	0.052	0.035	38.289	0.173	0.173	0.000	0.000	0.000
225	A	225	ARG	1	0.769	0.887	40.285	6.590	6.590	0.000	0.000	0.000
226	A	226	ASP	-1	-0.846	-0.916	41.009	-7.629	-7.629	0.000	0.000	0.000
227	A	227	THR	0	0.002	0.010	43.734	0.168	0.168	0.000	0.000	0.000
228	A	228	ASN	0	-0.037	-0.025	47.486	-0.076	-0.076	0.000	0.000	0.000
229	A	229	HIS	1	0.744	0.829	50.148	6.064	6.064	0.000	0.000	0.000
230	A	230	ILE	0	0.033	0.024	47.169	0.085	0.085	0.000	0.000	0.000
231	A	231	SER	0	-0.011	0.001	48.041	-0.067	-0.067	0.000	0.000	0.000
232	A	232	GLN	0	-0.008	-0.013	45.189	-0.002	-0.002	0.000	0.000	0.000
233	A	233	ARG	1	0.930	0.963	48.223	5.841	5.841	0.000	0.000	0.000
234	A	234	THR	0	-0.001	-0.001	47.410	-0.025	-0.025	0.000	0.000	0.000
235	A	235	LEU	0	0.030	0.023	42.069	0.030	0.030	0.000	0.000	0.000
236	A	236	PHE	0	-0.034	-0.029	46.086	0.114	0.114	0.000	0.000	0.000
237	A	237	ALA	-1	-0.910	-0.933	45.745	-6.642	-6.642	0.000	0.000	0.000

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