FMO DATABASE

FMODB ID: 3Z9VL

Calculation Name: 3EXR-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EXR

Chain ID: A

ChEMBL ID:

UniProt ID: Q93DA8

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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2524456.642602
FMO2-HF: Nuclear repulsion	2441610.561885
FMO2-HF: Total energy	-82846.080717
FMO2-MP2: Total energy	-83087.637113

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-453.741	-450.046	19.865	-11.968	-11.593	-0.158

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.700 / q_NPA : 1.835

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	5	LEU	0	0.031	0.019	2.839	-9.559	-6.591	0.463	-1.296	-2.135	-0.011
4	A	6	PRO	0	0.038	0.036	4.818	4.159	4.231	-0.001	-0.006	-0.065	0.000
218	A	220	TRP	0	-0.001	-0.010	3.739	-1.419	-0.528	0.003	-0.408	-0.486	-0.002
219	A	221	GLY	-1	-0.907	-0.936	1.862	-213.132	-213.368	19.400	-10.258	-8.907	-0.145
5	A	7	ASN	0	-0.034	-0.012	7.720	2.836	2.836	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.034	-0.005	10.870	1.734	1.734	0.000	0.000	0.000	0.000
7	A	9	GLN	0	0.005	-0.029	13.905	-1.106	-1.106	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.039	-0.020	16.937	0.720	0.720	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.057	0.034	20.618	0.394	0.394	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.084	-0.042	23.310	0.787	0.787	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.885	-0.954	26.714	-22.717	-22.717	0.000	0.000	0.000	0.000
12	A	14	HIS	0	0.010	0.002	27.851	0.828	0.828	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.038	0.015	32.154	0.103	0.103	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.029	-0.026	34.824	0.396	0.396	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.113	0.062	33.223	-0.445	-0.445	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.994	0.994	33.360	15.528	15.528	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.012	0.012	33.154	-0.274	-0.274	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.081	0.042	29.345	-0.484	-0.484	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.031	0.013	28.639	-0.724	-0.724	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.045	-0.039	29.456	-0.371	-0.371	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.008	0.002	27.088	-0.432	-0.432	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.054	0.036	24.895	-0.868	-0.868	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.007	-0.013	24.855	-0.879	-0.879	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.111	-0.058	26.385	-0.422	-0.422	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.017	-0.010	21.131	-0.319	-0.319	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.035	0.027	20.756	-1.438	-1.438	0.000	0.000	0.000	0.000
27	A	29	ASN	0	-0.019	-0.030	20.109	-1.143	-1.143	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.863	-0.899	17.563	-32.366	-32.366	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.019	0.012	15.864	-2.019	-2.019	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.781	-0.859	11.784	-48.544	-48.544	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.028	-0.018	14.126	0.692	0.692	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.019	-0.008	16.791	0.882	0.882	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.833	-0.906	20.606	-28.538	-28.538	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.005	-0.004	22.463	0.853	0.853	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.080	0.039	26.098	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.018	-0.036	26.967	0.857	0.857	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.040	-0.022	29.473	0.720	0.720	0.000	0.000	0.000	0.000
38	A	40	CYS	0	-0.049	-0.001	30.217	0.698	0.698	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.015	0.003	27.414	0.678	0.678	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.037	-0.022	31.805	0.529	0.529	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.088	-0.037	34.829	0.766	0.766	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.076	-0.044	33.078	0.467	0.467	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.020	0.029	34.538	0.208	0.208	0.000	0.000	0.000	0.000
44	A	46	SER	0	0.000	-0.018	30.631	-0.239	-0.239	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.852	-0.911	30.810	-17.664	-17.664	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.001	-0.004	28.768	-0.220	-0.220	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.001	-0.003	25.335	-0.511	-0.511	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.801	-0.881	26.872	-19.654	-19.654	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.047	-0.028	29.150	-0.129	-0.129	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.026	-0.022	24.940	-0.239	-0.239	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.780	0.857	20.086	27.053	27.053	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.049	-0.022	25.577	-0.260	-0.260	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.058	-0.026	26.944	0.104	0.104	0.000	0.000	0.000	0.000
54	A	56	PHE	0	-0.038	-0.022	21.893	-0.390	-0.390	0.000	0.000	0.000	0.000
55	A	57	PRO	0	0.035	0.029	22.222	-0.996	-0.996	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.897	-0.951	18.262	-29.299	-29.299	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.784	0.916	16.833	32.114	32.114	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.017	0.018	12.487	0.995	0.995	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.002	-0.001	17.177	0.664	0.664	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.016	0.010	18.621	0.147	0.147	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.019	0.006	21.255	1.055	1.055	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.724	-0.832	23.835	-24.147	-24.147	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.004	-0.040	25.132	0.879	0.879	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.771	0.887	24.960	24.654	24.654	0.000	0.000	0.000	0.000
65	A	67	CYS	0	-0.029	0.017	27.572	0.759	0.759	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.059	0.013	28.522	-0.518	-0.518	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.848	-0.929	31.253	-16.872	-16.872	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.021	-0.026	32.876	-0.283	-0.283	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.057	0.001	29.577	-0.116	-0.116	0.000	0.000	0.000	0.000
70	A	72	GLY	0	-0.002	0.007	29.011	-0.508	-0.508	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.008	-0.011	30.027	-0.256	-0.256	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.002	0.001	29.332	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.056	0.026	25.701	-0.266	-0.266	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.998	1.002	27.114	17.878	17.878	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.028	-0.028	29.097	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	78	ASN	0	-0.039	-0.035	26.654	0.245	0.245	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.049	0.033	24.939	-0.391	-0.391	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.027	-0.019	25.919	-0.164	-0.164	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.748	0.873	28.667	18.665	18.665	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.051	0.032	25.070	-0.171	-0.171	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.013	-0.008	22.990	-0.995	-0.995	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.758	-0.836	17.390	-31.023	-31.023	0.000	0.000	0.000	0.000
83	A	85	TRP	0	0.011	0.002	12.572	-0.429	-0.429	0.000	0.000	0.000	0.000
84	A	86	MET	0	-0.015	0.034	19.513	1.554	1.554	0.000	0.000	0.000	0.000
85	A	87	THR	0	0.006	-0.012	21.324	-0.243	-0.243	0.000	0.000	0.000	0.000
86	A	88	CYS	0	-0.061	-0.013	23.193	1.357	1.357	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.002	0.006	24.421	-0.835	-0.835	0.000	0.000	0.000	0.000
88	A	90	CYS	0	0.010	0.007	25.016	0.181	0.181	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.023	-0.013	26.391	0.060	0.060	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.008	0.017	27.639	0.721	0.721	0.000	0.000	0.000	0.000
91	A	93	THR	0	0.016	0.017	28.856	-0.488	-0.488	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.071	0.028	26.133	-0.249	-0.249	0.000	0.000	0.000	0.000
93	A	95	PRO	0	-0.038	-0.030	28.115	-0.456	-0.456	0.000	0.000	0.000	0.000
94	A	96	THR	0	0.003	0.021	29.508	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	97	MET	0	0.021	0.011	24.769	-0.545	-0.545	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.943	0.981	25.015	21.010	21.010	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.062	-0.027	26.141	-0.201	-0.201	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.020	0.006	25.699	0.006	0.006	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.796	0.868	19.373	26.534	26.534	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.949	0.970	22.928	20.426	20.426	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.012	0.002	25.061	0.074	0.074	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.033	-0.009	21.143	0.403	0.403	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.836	-0.903	19.614	-27.532	-27.532	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-1.001	-0.997	21.949	-20.499	-20.499	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.060	-0.030	25.058	0.417	0.417	0.000	0.000	0.000	0.000
106	A	108	ASN	0	-0.047	-0.032	19.391	-0.668	-0.668	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.022	0.013	19.774	-1.081	-1.081	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.934	-0.956	16.344	-30.599	-30.599	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.812	0.884	14.326	30.260	30.260	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.015	0.024	16.013	-0.452	-0.452	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.809	-0.862	13.274	-40.659	-40.659	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.042	-0.032	18.120	1.325	1.325	0.000	0.000	0.000	0.000
113	A	115	GLN	0	-0.017	-0.020	15.584	0.223	0.223	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.000	-0.008	19.202	1.536	1.536	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.761	-0.888	20.783	-26.951	-26.951	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.046	-0.012	20.007	1.212	1.212	0.000	0.000	0.000	0.000
117	A	119	TYR	0	-0.023	-0.042	24.008	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.029	0.009	27.650	0.255	0.255	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.931	-0.956	28.702	-19.694	-19.694	0.000	0.000	0.000	0.000
120	A	122	TRP	0	-0.017	-0.006	21.618	-0.136	-0.136	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.004	-0.020	27.156	-0.474	-0.474	0.000	0.000	0.000	0.000
122	A	124	TYR	0	0.043	-0.017	21.260	-0.830	-0.830	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.867	-0.924	23.918	-21.989	-21.989	0.000	0.000	0.000	0.000
124	A	126	GLN	0	0.021	0.012	25.854	-0.614	-0.614	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.015	0.006	20.691	-0.382	-0.382	0.000	0.000	0.000	0.000
126	A	128	GLN	0	-0.019	-0.019	20.551	-1.539	-1.539	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.004	-0.010	22.641	-0.067	-0.067	0.000	0.000	0.000	0.000
128	A	130	TRP	0	-0.003	-0.010	21.056	-0.066	-0.066	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.041	0.036	16.332	-0.302	-0.302	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.856	-0.913	19.762	-25.070	-25.070	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.123	-0.075	22.576	0.907	0.907	0.000	0.000	0.000	0.000
132	A	134	GLY	0	-0.007	0.000	18.988	0.539	0.539	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.064	-0.028	17.987	-1.032	-1.032	0.000	0.000	0.000	0.000
134	A	136	SER	0	0.077	0.041	13.594	-0.409	-0.409	0.000	0.000	0.000	0.000
135	A	137	GLN	0	0.006	0.014	13.138	-2.826	-2.826	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.008	0.000	15.359	2.383	2.383	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.001	0.005	16.563	-2.066	-2.066	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.021	-0.035	18.461	1.715	1.715	0.000	0.000	0.000	0.000
139	A	141	HIS	1	0.810	0.879	20.044	25.397	25.397	0.000	0.000	0.000	0.000
140	A	142	GLN	0	-0.015	0.000	22.080	0.117	0.117	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.022	-0.046	23.142	1.152	1.152	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.917	0.956	26.440	21.434	21.434	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.875	-0.940	29.118	-18.708	-18.708	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.055	0.029	26.900	0.179	0.179	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.067	-0.023	24.789	-0.139	-0.139	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.071	-0.048	27.399	0.092	0.092	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.019	0.006	30.621	0.466	0.466	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.036	-0.007	27.913	0.196	0.196	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.951	-0.978	26.671	-21.218	-21.218	0.000	0.000	0.000	0.000
150	A	152	THR	0	0.006	-0.008	21.625	-1.130	-1.130	0.000	0.000	0.000	0.000
151	A	153	TRP	0	-0.015	-0.019	18.860	0.184	0.184	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.059	0.034	21.259	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.867	-0.961	20.022	-30.104	-30.104	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.867	0.924	21.372	23.307	23.307	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.736	-0.816	20.933	-25.590	-25.590	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.038	0.017	15.949	-1.107	-1.107	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.047	-0.018	17.468	-0.185	-0.185	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.919	0.981	19.485	24.005	24.005	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.026	0.015	14.377	-0.450	-0.450	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.974	0.988	14.385	33.166	33.166	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.894	0.957	15.504	27.304	27.304	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.014	-0.009	16.522	0.580	0.580	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.025	0.019	10.565	0.305	0.305	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.929	-0.963	12.773	-44.230	-44.230	0.000	0.000	0.000	0.000
165	A	167	MET	0	-0.140	-0.058	14.802	1.931	1.931	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.023	0.018	12.319	1.076	1.076	0.000	0.000	0.000	0.000
167	A	169	PHE	0	-0.081	-0.045	12.636	-0.345	-0.345	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.792	0.861	8.490	43.286	43.286	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.022	-0.013	11.100	2.930	2.930	0.000	0.000	0.000	0.000
170	A	172	SER	0	0.011	0.008	12.616	-3.330	-3.330	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.033	-0.006	14.490	2.312	2.312	0.000	0.000	0.000	0.000
172	A	174	THR	0	0.002	-0.015	17.065	0.347	0.347	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.026	0.016	20.025	0.905	0.905	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.101	0.047	20.773	-1.120	-1.120	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.091	-0.007	16.552	-0.821	-0.821	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.006	-0.019	18.586	1.451	1.451	0.000	0.000	0.000	0.000
177	A	179	VAL	0	0.066	0.018	15.739	-1.303	-1.303	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.901	-0.949	16.086	-29.531	-29.531	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.040	-0.042	17.501	-0.948	-0.948	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.021	0.029	12.078	-0.555	-0.555	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.907	0.945	12.653	31.339	31.339	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.049	-0.015	13.717	0.400	0.400	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.049	-0.028	11.792	0.833	0.833	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.864	-0.928	8.983	-56.308	-56.308	0.000	0.000	0.000	0.000
185	A	187	GLY	0	-0.014	-0.002	8.896	2.878	2.878	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.090	-0.044	9.652	1.822	1.822	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.924	-0.952	5.218	-84.798	-84.798	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.046	-0.020	7.811	3.857	3.857	0.000	0.000	0.000	0.000
189	A	191	PHE	0	0.016	0.012	7.484	-5.052	-5.052	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.005	-0.012	9.448	-2.898	-2.898	0.000	0.000	0.000	0.000
191	A	193	PHE	0	0.041	0.017	9.829	2.959	2.959	0.000	0.000	0.000	0.000
192	A	194	ILE	0	0.022	0.012	14.379	0.191	0.191	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.027	0.027	17.935	1.409	1.409	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.116	0.039	19.887	0.330	0.330	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.805	0.894	23.481	19.850	19.850	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.003	0.004	24.376	0.309	0.309	0.000	0.000	0.000	0.000
197	A	199	ILE	0	0.001	0.012	18.745	-0.168	-0.168	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.015	-0.037	23.231	0.853	0.853	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.845	-0.891	25.888	-19.305	-19.305	0.000	0.000	0.000	0.000
200	A	202	ALA	0	-0.006	0.013	25.424	0.630	0.630	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.939	0.949	27.387	18.513	18.513	0.000	0.000	0.000	0.000
202	A	204	ASN	0	-0.001	-0.006	25.611	0.115	0.115	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.033	0.037	24.418	-0.909	-0.909	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.078	0.045	21.943	-1.229	-1.229	0.000	0.000	0.000	0.000
205	A	207	GLY	0	-0.026	-0.015	20.682	-1.327	-1.327	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.009	-0.010	20.427	-1.069	-1.069	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.009	-0.001	18.296	-1.274	-1.274	0.000	0.000	0.000	0.000
208	A	210	ARG	1	0.841	0.890	16.316	28.761	28.761	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.041	0.020	15.448	-2.028	-2.028	0.000	0.000	0.000	0.000
210	A	212	PHE	0	-0.011	-0.006	14.090	-1.400	-1.400	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.837	0.891	9.342	52.361	52.361	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.914	-0.962	10.865	-43.178	-43.178	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.797	-0.881	10.841	-42.800	-42.800	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.021	-0.014	7.613	-3.140	-3.140	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.931	0.962	6.814	43.883	43.883	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.770	0.861	6.610	39.006	39.006	0.000	0.000	0.000	0.000
217	A	219	ILE	0	-0.061	-0.017	7.223	0.517	0.517	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)