FMO DATABASE

FMODB ID: 13N6Z

Calculation Name: 3VU9-B-Xray549

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3VU9

Chain ID: B

ChEMBL ID:

UniProt ID: P40465

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2366129.567501
FMO2-HF: Nuclear repulsion	2285611.249517
FMO2-HF: Total energy	-80518.317984
FMO2-MP2: Total energy	-80755.485573

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(B:3:TYR)

Summations of interaction energy for fragment #1(B:3: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.
-133.781	-113.978	26.919	-17.939	-28.785	-0.105

Interaction energy analysis for fragmet #1(B:3:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.745 / q_NPA : 0.852

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	B	5	ASP	-1	-0.884	-0.926	1.964	-98.523	-92.248	6.543	-6.937	-5.882	-0.087
4	B	6	LEU	0	-0.080	-0.031	2.963	7.863	9.900	0.424	-0.731	-1.730	0.004
5	B	7	GLU	-1	-0.870	-0.933	5.210	-28.275	-28.236	-0.001	-0.004	-0.033	0.000
25	B	27	ASN	0	-0.049	-0.026	3.277	-16.593	-14.923	0.065	-0.644	-1.091	-0.005
28	B	30	LYS	1	0.875	0.957	3.715	51.539	51.786	0.000	-0.035	-0.212	0.000
33	B	35	THR	0	-0.022	-0.009	3.611	-3.417	-2.787	0.041	-0.180	-0.491	0.001
35	B	37	LEU	0	-0.035	-0.009	5.144	-3.467	-3.391	-0.001	-0.003	-0.071	0.000
109	B	111	LYS	1	0.846	0.903	2.698	42.568	45.494	4.075	-1.593	-5.408	0.015
110	B	112	ILE	0	0.014	0.004	2.954	-4.016	-2.179	0.462	-0.524	-1.775	0.001
111	B	113	ILE	0	-0.007	0.007	1.771	-21.442	-23.355	11.969	-4.980	-5.077	-0.047
112	B	114	LEU	0	-0.009	0.002	3.904	4.380	4.587	0.004	-0.057	-0.154	0.000
156	B	158	SER	0	0.005	0.009	2.451	-2.316	-1.225	1.285	-0.749	-1.627	0.004
157	B	159	ILE	0	-0.040	-0.019	2.477	-1.648	-0.037	0.701	-0.801	-1.511	0.002
158	B	160	ARG	1	0.885	0.958	2.748	36.251	39.180	1.353	-0.686	-3.597	0.007
159	B	161	THR	0	0.018	0.009	4.221	-0.148	-0.007	-0.001	-0.015	-0.126	0.000
6	B	8	LEU	0	-0.063	-0.022	7.832	-1.210	-1.210	0.000	0.000	0.000	0.000
7	B	9	ILE	0	-0.043	-0.030	8.405	0.118	0.118	0.000	0.000	0.000	0.000
8	B	10	THR	0	-0.011	0.012	9.675	0.519	0.519	0.000	0.000	0.000	0.000
9	B	11	ILE	0	-0.003	-0.004	11.716	0.262	0.262	0.000	0.000	0.000	0.000
10	B	12	TRP	0	-0.027	-0.016	10.580	-1.655	-1.655	0.000	0.000	0.000	0.000
11	B	13	PRO	0	-0.001	-0.010	14.382	1.045	1.045	0.000	0.000	0.000	0.000
12	B	14	SER	0	-0.043	-0.015	18.125	0.045	0.045	0.000	0.000	0.000	0.000
13	B	15	PRO	0	0.034	0.054	14.975	0.399	0.399	0.000	0.000	0.000	0.000
14	B	16	THR	0	-0.020	-0.018	17.004	0.661	0.661	0.000	0.000	0.000	0.000
15	B	17	LYS	1	1.039	0.991	17.062	12.995	12.995	0.000	0.000	0.000	0.000
16	B	18	ASN	0	0.063	0.030	16.558	-0.614	-0.614	0.000	0.000	0.000	0.000
17	B	19	LYS	1	0.955	0.987	14.156	18.058	18.058	0.000	0.000	0.000	0.000
18	B	20	LEU	0	0.068	0.058	11.313	-1.716	-1.716	0.000	0.000	0.000	0.000
19	B	21	CYS	0	-0.035	-0.022	11.600	-1.152	-1.152	0.000	0.000	0.000	0.000
20	B	22	GLN	0	-0.001	-0.001	12.103	-0.979	-0.979	0.000	0.000	0.000	0.000
21	B	23	PHE	0	0.033	0.016	5.196	-0.936	-0.936	0.000	0.000	0.000	0.000
22	B	24	ILE	0	0.032	0.018	7.434	-3.553	-3.553	0.000	0.000	0.000	0.000
23	B	25	LYS	1	0.949	0.987	8.190	18.107	18.107	0.000	0.000	0.000	0.000
24	B	26	GLN	0	-0.028	-0.006	7.404	1.436	1.436	0.000	0.000	0.000	0.000
26	B	28	LEU	0	0.000	-0.012	5.468	0.004	0.004	0.000	0.000	0.000	0.000
27	B	29	SER	0	-0.061	-0.042	7.765	1.903	1.903	0.000	0.000	0.000	0.000
29	B	31	GLU	-1	-0.884	-0.936	7.653	-19.684	-19.684	0.000	0.000	0.000	0.000
30	B	32	HIS	0	0.003	-0.005	9.098	-1.871	-1.871	0.000	0.000	0.000	0.000
31	B	33	VAL	0	-0.016	-0.009	5.533	-1.800	-1.800	0.000	0.000	0.000	0.000
32	B	34	VAL	0	0.058	0.050	8.643	-0.049	-0.049	0.000	0.000	0.000	0.000
34	B	36	GLN	0	-0.044	-0.040	5.011	3.002	3.002	0.000	0.000	0.000	0.000
36	B	38	PHE	0	0.008	-0.004	7.542	2.818	2.818	0.000	0.000	0.000	0.000
37	B	39	PHE	0	0.003	-0.001	9.753	-0.690	-0.690	0.000	0.000	0.000	0.000
38	B	40	ILE	0	-0.009	-0.007	11.945	1.172	1.172	0.000	0.000	0.000	0.000
39	B	41	ASP	-1	-0.743	-0.871	14.589	-14.189	-14.189	0.000	0.000	0.000	0.000
40	B	42	ALA	0	0.010	0.019	17.640	0.532	0.532	0.000	0.000	0.000	0.000
41	B	43	THR	0	-0.085	-0.057	20.815	0.579	0.579	0.000	0.000	0.000	0.000
42	B	44	SER	0	-0.005	-0.004	20.485	0.535	0.535	0.000	0.000	0.000	0.000
43	B	45	SER	0	-0.067	-0.040	20.460	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	46	PHE	0	0.043	0.027	13.098	-0.211	-0.211	0.000	0.000	0.000	0.000
45	B	47	PRO	0	-0.021	-0.005	16.120	0.874	0.874	0.000	0.000	0.000	0.000
46	B	48	LEU	0	0.032	0.005	18.999	-0.134	-0.134	0.000	0.000	0.000	0.000
47	B	49	SER	0	0.008	0.007	20.082	0.015	0.015	0.000	0.000	0.000	0.000
48	B	50	GLN	0	-0.017	-0.027	19.925	0.793	0.793	0.000	0.000	0.000	0.000
49	B	51	PHE	0	0.043	0.006	12.759	-0.146	-0.146	0.000	0.000	0.000	0.000
50	B	52	GLN	0	0.031	0.006	17.885	0.088	0.088	0.000	0.000	0.000	0.000
51	B	53	LYS	1	0.864	0.942	20.687	12.504	12.504	0.000	0.000	0.000	0.000
52	B	54	LEU	0	-0.043	-0.023	17.196	0.004	0.004	0.000	0.000	0.000	0.000
53	B	55	VAL	0	-0.015	-0.004	14.094	-0.846	-0.846	0.000	0.000	0.000	0.000
54	B	56	PRO	0	0.041	0.037	17.455	0.227	0.227	0.000	0.000	0.000	0.000
55	B	57	PRO	0	0.009	0.008	20.034	-0.246	-0.246	0.000	0.000	0.000	0.000
56	B	58	THR	0	-0.031	-0.017	21.011	0.032	0.032	0.000	0.000	0.000	0.000
57	B	59	LEU	0	-0.026	0.006	20.845	0.448	0.448	0.000	0.000	0.000	0.000
58	B	60	PRO	0	0.028	0.011	20.620	-0.503	-0.503	0.000	0.000	0.000	0.000
59	B	61	GLU	-1	-0.857	-0.941	17.121	-15.013	-15.013	0.000	0.000	0.000	0.000
60	B	62	ASN	0	-0.032	-0.040	15.915	-1.978	-1.978	0.000	0.000	0.000	0.000
61	B	63	VAL	0	-0.004	0.012	16.205	-0.523	-0.523	0.000	0.000	0.000	0.000
62	B	64	ARG	1	0.997	0.994	10.399	22.772	22.772	0.000	0.000	0.000	0.000
63	B	65	ILE	0	-0.026	-0.001	11.189	-1.060	-1.060	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.057	-0.062	12.644	-0.292	-0.292	0.000	0.000	0.000	0.000
65	B	67	GLU	-1	-0.891	-0.936	14.967	-15.186	-15.186	0.000	0.000	0.000	0.000
66	B	68	ASN	0	-0.029	-0.015	9.590	0.051	0.051	0.000	0.000	0.000	0.000
67	B	69	ILE	0	-0.010	0.007	9.782	-1.690	-1.690	0.000	0.000	0.000	0.000
68	B	70	ARG	1	0.841	0.917	11.414	19.090	19.090	0.000	0.000	0.000	0.000
69	B	71	ILE	0	0.007	0.005	12.794	-0.597	-0.597	0.000	0.000	0.000	0.000
70	B	72	ASN	0	0.004	-0.013	15.421	0.457	0.457	0.000	0.000	0.000	0.000
71	B	73	THR	0	-0.037	0.005	17.146	-0.216	-0.216	0.000	0.000	0.000	0.000
72	B	74	CYS	0	-0.008	0.006	17.972	0.210	0.210	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.020	-0.003	19.997	-0.077	-0.077	0.000	0.000	0.000	0.000
74	B	76	ASP	-1	-0.870	-0.921	22.218	-10.365	-10.365	0.000	0.000	0.000	0.000
75	B	77	LEU	0	0.031	0.006	20.050	-0.555	-0.555	0.000	0.000	0.000	0.000
76	B	78	GLU	-1	-0.845	-0.900	20.411	-10.829	-10.829	0.000	0.000	0.000	0.000
77	B	79	GLU	-1	-0.853	-0.919	20.531	-11.571	-11.571	0.000	0.000	0.000	0.000
78	B	80	LEU	0	0.046	0.008	14.349	-0.434	-0.434	0.000	0.000	0.000	0.000
79	B	81	SER	0	-0.009	0.013	16.022	-0.686	-0.686	0.000	0.000	0.000	0.000
80	B	82	ALA	0	-0.003	-0.005	17.266	-0.262	-0.262	0.000	0.000	0.000	0.000
81	B	83	ILE	0	-0.019	-0.010	13.068	-0.248	-0.248	0.000	0.000	0.000	0.000
82	B	84	THR	0	0.009	-0.008	12.452	-0.936	-0.936	0.000	0.000	0.000	0.000
83	B	85	VAL	0	-0.059	-0.031	13.346	-0.307	-0.307	0.000	0.000	0.000	0.000
84	B	86	LYS	1	0.939	0.974	14.723	12.496	12.496	0.000	0.000	0.000	0.000
85	B	87	LEU	0	0.036	0.022	8.195	-0.174	-0.174	0.000	0.000	0.000	0.000
86	B	88	LEU	0	0.033	0.019	10.334	-0.530	-0.530	0.000	0.000	0.000	0.000
87	B	89	GLN	0	-0.021	-0.014	12.304	0.107	0.107	0.000	0.000	0.000	0.000
88	B	90	ILE	0	0.003	0.002	9.750	0.235	0.235	0.000	0.000	0.000	0.000
89	B	91	LEU	0	0.020	0.011	5.969	0.138	0.138	0.000	0.000	0.000	0.000
90	B	92	SER	0	-0.020	-0.020	10.135	0.141	0.141	0.000	0.000	0.000	0.000
91	B	93	MET	0	-0.037	-0.020	13.654	0.620	0.620	0.000	0.000	0.000	0.000
92	B	94	ASN	0	0.014	0.019	10.814	-0.112	-0.112	0.000	0.000	0.000	0.000
93	B	95	LYS	1	0.873	0.931	8.701	20.675	20.675	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.041	-0.019	13.245	0.533	0.533	0.000	0.000	0.000	0.000
95	B	97	ASN	0	-0.074	-0.064	16.365	0.783	0.783	0.000	0.000	0.000	0.000
96	B	98	ALA	0	0.033	0.034	14.252	0.415	0.415	0.000	0.000	0.000	0.000
97	B	99	GLN	0	-0.023	-0.021	15.806	1.127	1.127	0.000	0.000	0.000	0.000
98	B	100	ARG	1	0.878	0.932	17.442	11.773	11.773	0.000	0.000	0.000	0.000
99	B	101	GLY	0	0.026	0.019	19.847	0.616	0.616	0.000	0.000	0.000	0.000
100	B	102	THR	0	-0.088	-0.044	20.032	0.526	0.526	0.000	0.000	0.000	0.000
101	B	103	GLU	-1	-0.851	-0.924	18.572	-12.925	-12.925	0.000	0.000	0.000	0.000
102	B	104	ASP	-1	-0.842	-0.906	14.764	-15.968	-15.968	0.000	0.000	0.000	0.000
103	B	105	ALA	0	-0.053	-0.014	16.226	-0.474	-0.474	0.000	0.000	0.000	0.000
104	B	106	VAL	0	-0.064	-0.032	17.900	0.218	0.218	0.000	0.000	0.000	0.000
105	B	107	THR	0	-0.077	-0.053	13.162	-0.189	-0.189	0.000	0.000	0.000	0.000
106	B	108	GLU	-1	-0.879	-0.937	11.004	-23.021	-23.021	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.007	0.017	7.472	0.696	0.696	0.000	0.000	0.000	0.000
108	B	110	LEU	0	-0.028	-0.010	6.437	-2.139	-2.139	0.000	0.000	0.000	0.000
113	B	115	TYR	0	-0.055	-0.067	7.209	-1.487	-1.487	0.000	0.000	0.000	0.000
114	B	116	ILE	0	0.005	0.003	9.783	1.391	1.391	0.000	0.000	0.000	0.000
115	B	117	ASN	0	0.007	0.006	13.383	-0.029	-0.029	0.000	0.000	0.000	0.000
116	B	118	GLY	0	0.062	0.031	16.553	0.493	0.493	0.000	0.000	0.000	0.000
117	B	119	LEU	0	0.049	0.020	15.897	0.530	0.530	0.000	0.000	0.000	0.000
118	B	120	GLU	-1	-0.791	-0.906	19.255	-12.459	-12.459	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.074	-0.041	22.577	0.701	0.701	0.000	0.000	0.000	0.000
120	B	122	MET	0	-0.038	0.001	17.132	0.326	0.326	0.000	0.000	0.000	0.000
121	B	123	PHE	0	0.042	0.009	22.400	0.421	0.421	0.000	0.000	0.000	0.000
122	B	124	ARG	1	0.936	0.974	23.875	10.923	10.923	0.000	0.000	0.000	0.000
123	B	125	ASN	0	-0.048	-0.034	25.644	0.641	0.641	0.000	0.000	0.000	0.000
124	B	126	SER	0	0.044	-0.017	24.691	0.172	0.172	0.000	0.000	0.000	0.000
125	B	127	GLN	0	-0.039	-0.005	26.934	0.241	0.241	0.000	0.000	0.000	0.000
126	B	128	PHE	0	-0.075	-0.040	29.401	0.294	0.294	0.000	0.000	0.000	0.000
127	B	129	LYS	1	0.851	0.931	26.837	10.203	10.203	0.000	0.000	0.000	0.000
128	B	130	SER	0	-0.008	-0.006	28.984	0.132	0.132	0.000	0.000	0.000	0.000
129	B	131	SER	0	0.006	-0.005	30.532	0.191	0.191	0.000	0.000	0.000	0.000
130	B	132	PRO	0	0.063	0.025	29.884	-0.314	-0.314	0.000	0.000	0.000	0.000
131	B	133	GLN	0	0.027	0.033	28.985	-0.399	-0.399	0.000	0.000	0.000	0.000
132	B	134	ARG	1	0.948	0.967	24.892	9.878	9.878	0.000	0.000	0.000	0.000
133	B	135	SER	0	0.029	0.008	25.497	-0.350	-0.350	0.000	0.000	0.000	0.000
134	B	136	HIS	0	-0.047	-0.043	24.039	-0.584	-0.584	0.000	0.000	0.000	0.000
135	B	137	GLU	-1	-0.920	-0.930	23.655	-10.189	-10.189	0.000	0.000	0.000	0.000
136	B	138	LEU	0	0.017	0.012	21.198	-0.358	-0.358	0.000	0.000	0.000	0.000
137	B	139	LEU	0	-0.001	0.010	18.708	-0.568	-0.568	0.000	0.000	0.000	0.000
138	B	140	ARG	1	0.871	0.913	18.659	10.494	10.494	0.000	0.000	0.000	0.000
139	B	141	ASP	-1	-0.836	-0.900	18.647	-12.134	-12.134	0.000	0.000	0.000	0.000
140	B	142	THR	0	-0.072	-0.046	15.098	-0.380	-0.380	0.000	0.000	0.000	0.000
141	B	143	LEU	0	0.006	-0.002	14.219	-0.921	-0.921	0.000	0.000	0.000	0.000
142	B	144	LEU	0	0.018	-0.001	13.864	-0.953	-0.953	0.000	0.000	0.000	0.000
143	B	145	LYS	1	0.926	0.982	13.821	13.522	13.522	0.000	0.000	0.000	0.000
144	B	146	LEU	0	0.029	-0.004	9.338	-0.515	-0.515	0.000	0.000	0.000	0.000
145	B	147	ARG	1	0.796	0.875	9.539	18.030	18.030	0.000	0.000	0.000	0.000
146	B	148	VAL	0	0.005	-0.001	10.784	-0.847	-0.847	0.000	0.000	0.000	0.000
147	B	149	MET	0	-0.081	-0.031	8.781	0.004	0.004	0.000	0.000	0.000	0.000
148	B	150	GLY	0	0.010	0.006	6.264	-0.784	-0.784	0.000	0.000	0.000	0.000
149	B	151	ASN	0	-0.031	-0.025	6.904	-2.508	-2.508	0.000	0.000	0.000	0.000
150	B	152	ASP	-1	-0.866	-0.909	9.596	-17.969	-17.969	0.000	0.000	0.000	0.000
151	B	153	GLU	-1	-0.945	-0.962	8.335	-19.133	-19.133	0.000	0.000	0.000	0.000
152	B	154	ASN	0	-0.049	-0.035	9.628	-0.666	-0.666	0.000	0.000	0.000	0.000
153	B	155	GLU	-1	-0.906	-0.952	7.567	-25.200	-25.200	0.000	0.000	0.000	0.000
154	B	156	ASN	0	-0.056	-0.028	7.649	-1.982	-1.982	0.000	0.000	0.000	0.000
155	B	157	ALA	0	-0.031	-0.021	6.953	-0.129	-0.129	0.000	0.000	0.000	0.000
160	B	162	LEU	0	-0.023	-0.003	7.273	-0.041	-0.041	0.000	0.000	0.000	0.000
161	B	163	LEU	0	-0.014	-0.011	9.567	1.477	1.477	0.000	0.000	0.000	0.000
162	B	164	GLU	-1	-0.821	-0.887	13.300	-17.297	-17.297	0.000	0.000	0.000	0.000
163	B	165	PHE	0	0.039	-0.001	15.599	0.827	0.827	0.000	0.000	0.000	0.000
164	B	166	PRO	0	-0.001	0.011	19.261	-0.425	-0.425	0.000	0.000	0.000	0.000
165	B	167	LYS	1	0.970	0.984	21.420	13.812	13.812	0.000	0.000	0.000	0.000
166	B	168	GLU	-1	-0.884	-0.945	23.259	-11.879	-11.879	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.062	-0.043	23.216	0.147	0.147	0.000	0.000	0.000	0.000
168	B	170	LEU	0	0.023	0.021	19.595	-0.014	-0.014	0.000	0.000	0.000	0.000
169	B	171	LEU	0	0.013	0.002	23.868	-0.112	-0.112	0.000	0.000	0.000	0.000
170	B	172	ASP	-1	-0.803	-0.871	25.925	-10.898	-10.898	0.000	0.000	0.000	0.000
171	B	173	TYR	0	-0.029	-0.027	19.302	0.205	0.205	0.000	0.000	0.000	0.000
172	B	174	TYR	0	-0.002	-0.021	19.997	0.079	0.079	0.000	0.000	0.000	0.000
173	B	175	LEU	0	-0.041	-0.023	25.151	0.291	0.291	0.000	0.000	0.000	0.000
174	B	176	LYS	1	0.899	0.961	25.524	11.258	11.258	0.000	0.000	0.000	0.000
175	B	177	LYS	1	0.803	0.886	20.733	14.895	14.895	0.000	0.000	0.000	0.000
176	B	178	ASN	-1	-0.957	-0.958	25.335	-10.717	-10.717	0.000	0.000	0.000	0.000
177	B	192	ARG	1	0.830	0.869	29.160	10.566	10.566	0.000	0.000	0.000	0.000
178	B	193	ILE	0	0.016	0.020	35.750	0.104	0.104	0.000	0.000	0.000	0.000
179	B	194	LYS	1	0.747	0.847	29.273	10.451	10.451	0.000	0.000	0.000	0.000
180	B	195	ASN	0	-0.013	-0.006	33.986	0.428	0.428	0.000	0.000	0.000	0.000
181	B	196	GLY	0	0.031	0.024	32.186	-0.047	-0.047	0.000	0.000	0.000	0.000
182	B	197	ASP	-1	-0.832	-0.900	26.668	-11.155	-11.155	0.000	0.000	0.000	0.000
183	B	198	SER	0	-0.027	-0.030	24.986	0.050	0.050	0.000	0.000	0.000	0.000
184	B	199	LEU	0	0.044	0.011	19.957	-0.179	-0.179	0.000	0.000	0.000	0.000
185	B	200	ALA	0	0.036	0.022	20.553	-0.457	-0.457	0.000	0.000	0.000	0.000
186	B	201	GLU	-1	-0.768	-0.872	21.124	-11.807	-11.807	0.000	0.000	0.000	0.000
187	B	202	TYR	0	0.017	0.000	22.661	-0.225	-0.225	0.000	0.000	0.000	0.000
188	B	203	ILE	0	0.004	-0.005	16.834	-0.174	-0.174	0.000	0.000	0.000	0.000
189	B	204	TRP	0	-0.006	-0.011	18.553	-0.029	-0.029	0.000	0.000	0.000	0.000
190	B	205	LYS	1	0.787	0.894	20.077	11.359	11.359	0.000	0.000	0.000	0.000
191	B	206	TYR	0	-0.042	-0.019	21.261	0.205	0.205	0.000	0.000	0.000	0.000
192	B	207	TYR	0	-0.026	-0.014	16.502	0.218	0.218	0.000	0.000	0.000	0.000
193	B	208	ALA	0	-0.007	-0.006	14.541	-0.848	-0.848	0.000	0.000	0.000	0.000
194	B	209	ASP	-1	-0.762	-0.849	12.375	-21.293	-21.293	0.000	0.000	0.000	0.000
195	B	210	SER	0	-0.003	-0.001	11.245	0.426	0.426	0.000	0.000	0.000	0.000
196	B	211	LEU	0	-0.031	-0.021	14.063	0.301	0.301	0.000	0.000	0.000	0.000
197	B	212	PHE	0	-0.007	0.007	10.170	-0.539	-0.539	0.000	0.000	0.000	0.000
198	B	213	GLU	-2	-1.677	-1.815	13.290	-35.537	-35.537	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:TYR)