FMO DATABASE

FMODB ID: 7KZNK

Calculation Name: 3E7D-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3E7D

Chain ID: B

ChEMBL ID:

UniProt ID: Q2YRF5

Base Structure: X-ray

Registration Date: 2025-10-05

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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2121084.929321
FMO2-HF: Nuclear repulsion	2046208.808682
FMO2-HF: Total energy	-74876.120639
FMO2-MP2: Total energy	-75095.21225

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:TYR)

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

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.
16.32	22.439	7.081	-4.195	-9.003	0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.880 / q_NPA : 0.929

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	ARG	1	0.936	0.955	2.377	29.436	35.246	7.082	-4.159	-8.733	0.014
4	A	7	ASP	-1	-0.816	-0.888	4.574	-23.582	-23.371	0.000	-0.027	-0.183	0.000
8	A	11	ILE	0	-0.082	-0.048	4.331	-1.029	-0.931	-0.001	-0.009	-0.087	0.000
5	A	8	GLY	0	0.035	0.005	7.627	-1.605	-1.605	0.000	0.000	0.000	0.000
6	A	9	GLN	0	-0.012	-0.011	8.925	0.823	0.823	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.037	0.013	8.897	0.254	0.254	0.000	0.000	0.000	0.000
9	A	12	TYR	0	0.029	0.037	8.546	1.681	1.681	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.792	-0.884	11.994	-18.776	-18.776	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.923	0.963	7.957	29.880	29.880	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.036	-0.027	10.883	0.953	0.953	0.000	0.000	0.000	0.000
13	A	16	PHE	0	0.035	0.000	12.424	1.172	1.172	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.031	-0.009	14.293	1.009	1.009	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.026	-0.013	10.360	0.176	0.176	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.008	0.004	14.979	0.903	0.903	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.754	0.823	17.785	14.824	14.824	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.052	-0.006	17.277	0.602	0.602	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.959	-0.977	15.634	-17.912	-17.912	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.017	0.000	20.026	0.520	0.520	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.844	-0.904	22.721	-10.357	-10.357	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.019	-0.014	23.332	0.059	0.059	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.843	0.911	27.641	10.385	10.385	0.000	0.000	0.000	0.000
24	A	27	HIS	0	-0.034	-0.015	29.035	0.381	0.381	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.034	-0.009	28.053	0.154	0.154	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.045	0.037	31.199	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.040	-0.004	30.831	-0.257	-0.257	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.867	-0.935	30.546	-9.310	-9.310	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.008	0.005	29.996	-0.149	-0.149	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.803	-0.853	24.705	-12.967	-12.967	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.932	0.943	24.316	11.515	11.515	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.007	0.001	23.962	-0.508	-0.508	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.023	0.008	24.570	-0.369	-0.369	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.013	0.008	19.777	-0.474	-0.474	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.895	0.940	18.473	14.201	14.201	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.009	-0.008	20.613	-0.364	-0.364	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.034	0.028	18.249	-0.258	-0.258	0.000	0.000	0.000	0.000
38	A	41	HIS	0	-0.042	-0.026	13.445	0.360	0.360	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.043	-0.016	16.284	-0.761	-0.761	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.120	-0.042	18.573	0.156	0.156	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.014	0.018	16.002	-0.131	-0.131	0.000	0.000	0.000	0.000
42	A	45	MET	0	-0.020	0.003	16.627	0.205	0.205	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.085	0.015	18.157	0.539	0.539	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.829	-0.896	20.810	-12.051	-12.051	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.000	-0.002	23.198	0.604	0.604	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.024	0.005	24.977	0.417	0.417	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.012	0.001	26.750	0.386	0.386	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.824	-0.902	28.767	-9.946	-9.946	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.069	-0.016	26.877	0.246	0.246	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.010	0.002	30.805	0.206	0.206	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.007	-0.017	32.206	-0.197	-0.197	0.000	0.000	0.000	0.000
52	A	55	SER	0	0.022	0.038	35.938	0.179	0.179	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.892	-0.966	37.733	-8.308	-8.308	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.039	-0.012	37.361	0.156	0.156	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.010	0.002	35.250	0.042	0.042	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.044	0.016	32.878	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.941	0.951	33.514	7.808	7.808	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.037	0.002	35.881	0.115	0.115	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.048	0.012	34.185	0.087	0.087	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.887	0.931	28.158	10.394	10.394	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.019	-0.021	33.752	-0.137	-0.137	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.026	0.021	37.173	0.126	0.126	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.044	-0.021	30.783	0.022	0.022	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.026	0.004	33.380	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.036	-0.004	35.862	0.117	0.117	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.047	0.026	36.766	0.185	0.185	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.060	-0.015	37.292	0.058	0.058	0.000	0.000	0.000	0.000
68	A	71	PRO	0	-0.014	-0.003	36.045	-0.286	-0.286	0.000	0.000	0.000	0.000
69	A	72	ILE	0	0.017	-0.006	30.682	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.018	-0.005	34.480	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	74	CYS	0	-0.024	0.002	31.866	-0.211	-0.211	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.716	-0.854	32.724	-9.081	-9.081	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.017	-0.018	30.769	0.144	0.144	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.911	0.947	27.221	10.110	10.110	0.000	0.000	0.000	0.000
75	A	78	MET	0	-0.002	-0.012	25.339	-0.287	-0.287	0.000	0.000	0.000	0.000
76	A	79	VAL	0	0.005	0.018	25.712	-0.452	-0.452	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.046	0.015	27.356	-0.165	-0.165	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.895	-0.944	24.555	-10.841	-10.841	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.000	0.009	22.711	-0.342	-0.342	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.003	0.010	23.107	-0.385	-0.385	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.028	-0.024	21.053	-0.120	-0.120	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.911	0.930	23.581	10.702	10.702	0.000	0.000	0.000	0.000
83	A	86	SER	0	0.013	0.009	22.256	0.280	0.280	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.764	0.864	21.329	12.813	12.813	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.037	-0.014	25.707	0.124	0.124	0.000	0.000	0.000	0.000
86	A	89	PRO	0	-0.025	0.000	29.357	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.005	0.006	31.747	0.169	0.169	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.919	-0.949	33.802	-8.528	-8.528	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.062	-0.032	32.614	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.918	0.948	33.313	7.494	7.494	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.002	0.013	29.848	0.046	0.046	0.000	0.000	0.000	0.000
92	A	95	ILE	0	-0.046	-0.020	33.250	0.130	0.130	0.000	0.000	0.000	0.000
93	A	96	TYR	0	-0.001	-0.007	33.536	-0.170	-0.170	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.031	-0.007	35.669	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.034	-0.012	35.445	0.150	0.150	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.048	-0.023	36.277	0.052	0.052	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.783	-0.855	38.432	-6.810	-6.810	0.000	0.000	0.000	0.000
98	A	101	PRO	0	-0.005	-0.013	41.889	0.025	0.025	0.000	0.000	0.000	0.000
99	A	102	SER	0	-0.034	-0.035	44.550	0.144	0.144	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.022	0.009	41.681	0.092	0.092	0.000	0.000	0.000	0.000
101	A	104	PRO	0	-0.086	-0.058	43.323	0.026	0.026	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.799	-0.869	45.627	-5.844	-5.844	0.000	0.000	0.000	0.000
103	A	106	LEU	0	0.015	0.003	46.870	0.098	0.098	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.012	-0.008	45.259	0.056	0.056	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.833	0.897	47.320	5.881	5.881	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.929	0.970	50.369	5.932	5.932	0.000	0.000	0.000	0.000
107	A	110	ILE	0	-0.056	-0.031	46.719	0.104	0.104	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.012	0.031	50.739	0.007	0.007	0.000	0.000	0.000	0.000
109	A	112	ASN	0	0.040	0.020	44.998	-0.192	-0.192	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.008	-0.026	41.245	0.005	0.005	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.987	0.984	40.931	7.193	7.193	0.000	0.000	0.000	0.000
112	A	115	SER	0	-0.004	-0.016	37.208	0.005	0.005	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.022	0.028	39.687	-0.072	-0.072	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.051	0.014	42.680	0.046	0.046	0.000	0.000	0.000	0.000
115	A	118	ALA	0	-0.025	-0.011	40.003	0.078	0.078	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.011	0.024	39.646	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.816	-0.886	42.916	-6.400	-6.400	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.027	-0.023	43.255	0.070	0.070	0.000	0.000	0.000	0.000
119	A	122	TRP	0	-0.032	-0.034	37.102	-0.094	-0.094	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.023	0.022	42.930	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	124	PRO	0	-0.039	-0.021	45.428	0.041	0.041	0.000	0.000	0.000	0.000
122	A	125	HIS	0	-0.010	-0.009	41.168	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.028	0.014	41.703	-0.184	-0.184	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.895	-0.922	42.543	-6.584	-6.584	0.000	0.000	0.000	0.000
125	A	128	GLY	0	-0.015	-0.008	42.286	-0.071	-0.071	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.067	-0.049	38.562	-0.243	-0.243	0.000	0.000	0.000	0.000
127	A	130	ILE	0	-0.004	0.005	32.602	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.013	0.009	35.347	-0.087	-0.087	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.007	-0.002	30.958	-0.188	-0.188	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.014	-0.008	32.815	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.058	0.017	29.796	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.095	-0.071	29.018	-0.579	-0.579	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.001	0.005	31.857	0.088	0.088	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.032	0.016	35.297	0.125	0.125	0.000	0.000	0.000	0.000
135	A	138	THR	0	0.019	0.012	37.826	0.104	0.104	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.003	0.009	37.696	0.181	0.181	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.015	-0.002	36.465	0.072	0.072	0.000	0.000	0.000	0.000
138	A	141	PHE	0	0.036	0.012	40.130	0.110	0.110	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.806	0.895	43.185	6.637	6.637	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.014	-0.001	40.161	0.119	0.119	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.004	0.001	40.759	0.076	0.076	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.857	-0.915	45.840	-6.369	-6.369	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.044	-0.024	45.056	0.133	0.133	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.033	-0.016	43.588	0.074	0.074	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.816	-0.884	48.119	-6.258	-6.258	0.000	0.000	0.000	0.000
146	A	149	ALA	0	-0.086	-0.035	51.055	0.143	0.143	0.000	0.000	0.000	0.000
147	A	150	GLY	0	-0.014	-0.001	51.631	0.092	0.092	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.047	-0.022	47.788	0.021	0.021	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.005	-0.004	46.951	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.911	0.941	44.928	6.562	6.562	0.000	0.000	0.000	0.000
151	A	154	PRO	0	-0.010	0.006	39.681	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.014	-0.001	38.994	0.126	0.126	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.070	-0.036	33.182	-0.100	-0.100	0.000	0.000	0.000	0.000
154	A	157	ILE	0	0.005	0.008	36.624	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	158	ILE	0	-0.005	-0.004	29.843	-0.100	-0.100	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.033	0.013	33.205	0.028	0.028	0.000	0.000	0.000	0.000
157	A	160	MET	0	-0.025	-0.020	28.507	-0.212	-0.212	0.000	0.000	0.000	0.000
158	A	161	PRO	0	-0.001	0.020	30.044	-0.341	-0.341	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.014	0.004	27.410	-0.066	-0.066	0.000	0.000	0.000	0.000
160	A	163	GLY	0	-0.019	-0.007	30.733	0.211	0.211	0.000	0.000	0.000	0.000
161	A	164	PHE	0	-0.027	-0.048	30.448	0.072	0.072	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.022	0.014	35.125	0.179	0.179	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.056	0.035	38.121	-0.048	-0.048	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.004	0.003	33.851	0.028	0.028	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.001	0.010	35.566	-0.095	-0.095	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.824	-0.922	36.410	-7.904	-7.904	0.000	0.000	0.000	0.000
167	A	170	SER	0	-0.031	-0.023	38.117	0.070	0.070	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.776	0.888	31.707	9.598	9.598	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.897	-0.955	37.409	-8.171	-8.171	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.850	-0.911	39.674	-6.702	-6.702	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.058	-0.026	37.012	0.090	0.090	0.000	0.000	0.000	0.000
172	A	175	ALA	0	-0.028	-0.026	38.363	0.038	0.038	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.046	-0.009	40.363	0.092	0.092	0.000	0.000	0.000	0.000
174	A	177	ASN	0	0.015	0.000	44.016	0.132	0.132	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.004	0.005	41.909	0.051	0.051	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.752	0.827	43.574	6.638	6.638	0.000	0.000	0.000	0.000
177	A	180	GLY	0	-0.013	0.004	46.076	0.091	0.091	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.028	0.006	40.715	0.035	0.035	0.000	0.000	0.000	0.000
179	A	182	PRO	0	0.005	0.009	38.977	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	183	TYR	0	0.039	0.016	36.487	-0.144	-0.144	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.007	-0.009	30.694	-0.073	-0.073	0.000	0.000	0.000	0.000
182	A	185	ILE	0	-0.016	0.005	32.592	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.008	0.005	27.234	-0.218	-0.218	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.937	0.968	30.515	9.148	9.148	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.060	0.032	31.425	-0.270	-0.270	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.962	0.965	30.927	8.956	8.956	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.780	0.853	24.263	11.553	11.553	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.064	0.012	26.718	0.355	0.355	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.025	0.010	25.820	-0.472	-0.472	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.004	-0.017	25.509	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.007	0.014	20.750	0.026	0.026	0.000	0.000	0.000	0.000
192	A	195	MET	0	0.022	0.025	22.789	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	196	THR	0	0.030	0.002	24.355	0.197	0.197	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.015	0.006	23.924	0.190	0.190	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.048	-0.017	21.575	-0.044	-0.044	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.038	0.013	23.237	-0.046	-0.046	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.033	0.013	26.617	0.147	0.147	0.000	0.000	0.000	0.000
198	A	201	ASN	0	-0.012	-0.008	22.326	0.343	0.343	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.013	0.007	24.334	-0.270	-0.270	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.042	-0.007	25.408	0.109	0.109	0.000	0.000	0.000	0.000
201	A	204	ALA	0	-0.015	0.009	27.256	0.262	0.262	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.073	0.030	24.956	0.133	0.133	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.946	-0.966	27.014	-10.283	-10.283	0.000	0.000	0.000	0.000
204	A	207	ARG	-1	-0.842	-0.885	20.512	-13.835	-13.835	0.000	0.000	0.000	0.000

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