FMO DATABASE

FMODB ID: VN6R1

Calculation Name: 4RN3-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4RN3

Chain ID: B

ChEMBL ID:

UniProt ID: Q74BH2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2320937.288135
FMO2-HF: Nuclear repulsion	2238310.890188
FMO2-HF: Total energy	-82626.397947
FMO2-MP2: Total energy	-82860.486766

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:9:ALA)

Summations of interaction energy for fragment #1(A:9:ALA)

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.
-267.853	-264.915	17.809	-12.765	-7.984	-0.152

Interaction energy analysis for fragmet #1(A:9:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.699 / q_NPA : 0.817

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	11	LYS	1	0.829	0.906	3.576	40.318	41.556	-0.004	-0.633	-0.602	-0.001
159	A	167	GLU	-1	-0.832	-0.883	4.304	-47.174	-46.918	-0.001	-0.038	-0.217	0.000
160	A	168	ALA	0	0.022	0.016	5.366	-1.358	-1.350	-0.001	-0.004	-0.004	0.000
203	A	211	LEU	-1	-0.781	-0.851	1.708	-151.005	-149.569	17.815	-12.090	-7.161	-0.151
4	A	12	ALA	0	0.000	0.004	6.298	5.291	5.291	0.000	0.000	0.000	0.000
5	A	13	VAL	0	0.013	0.013	8.701	-2.067	-2.067	0.000	0.000	0.000	0.000
6	A	14	ILE	0	-0.044	-0.021	10.871	2.408	2.408	0.000	0.000	0.000	0.000
7	A	15	TYR	0	0.070	0.032	13.790	-0.434	-0.434	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.730	-0.870	17.145	-13.374	-13.374	0.000	0.000	0.000	0.000
9	A	17	CYS	0	-0.049	-0.035	20.452	-0.098	-0.098	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.754	-0.823	23.493	-11.350	-11.350	0.000	0.000	0.000	0.000
11	A	19	GLY	0	0.065	0.044	24.521	-0.228	-0.228	0.000	0.000	0.000	0.000
12	A	20	VAL	0	-0.057	-0.016	18.773	-0.454	-0.454	0.000	0.000	0.000	0.000
13	A	21	MET	0	-0.073	-0.033	20.458	-0.419	-0.419	0.000	0.000	0.000	0.000
14	A	22	PHE	0	0.001	-0.022	22.512	0.212	0.212	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.763	-0.859	26.244	-10.474	-10.474	0.000	0.000	0.000	0.000
16	A	24	SER	0	-0.006	-0.046	28.875	0.282	0.282	0.000	0.000	0.000	0.000
17	A	25	PHE	0	-0.024	0.003	31.223	0.405	0.405	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.722	-0.834	34.010	-8.090	-8.090	0.000	0.000	0.000	0.000
19	A	27	ALA	0	0.013	0.014	33.710	0.261	0.261	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.029	-0.024	32.016	0.197	0.197	0.000	0.000	0.000	0.000
21	A	29	LEU	0	-0.006	0.008	36.070	0.312	0.312	0.000	0.000	0.000	0.000
22	A	30	ALA	0	-0.013	-0.016	39.161	0.262	0.262	0.000	0.000	0.000	0.000
23	A	31	PHE	0	-0.009	-0.007	38.070	0.214	0.214	0.000	0.000	0.000	0.000
24	A	32	TYR	0	0.048	0.003	35.750	0.248	0.248	0.000	0.000	0.000	0.000
25	A	33	GLN	0	-0.030	-0.019	41.681	0.355	0.355	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.863	0.912	42.568	7.632	7.632	0.000	0.000	0.000	0.000
27	A	35	ILE	0	-0.004	0.002	41.314	0.162	0.162	0.000	0.000	0.000	0.000
28	A	36	MET	0	-0.055	-0.025	44.380	0.197	0.197	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.960	-0.970	47.831	-6.406	-6.406	0.000	0.000	0.000	0.000
30	A	38	MET	0	-0.045	-0.028	47.221	0.095	0.095	0.000	0.000	0.000	0.000
31	A	39	MET	0	-0.047	-0.016	48.152	0.083	0.083	0.000	0.000	0.000	0.000
32	A	40	GLY	0	-0.012	0.010	51.132	0.097	0.097	0.000	0.000	0.000	0.000
33	A	41	ARG	1	0.806	0.898	49.314	6.512	6.512	0.000	0.000	0.000	0.000
34	A	42	PRO	0	-0.013	-0.010	50.775	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	43	ARG	1	0.948	0.972	45.877	6.825	6.825	0.000	0.000	0.000	0.000
36	A	44	LEU	0	0.017	0.012	42.377	0.056	0.056	0.000	0.000	0.000	0.000
37	A	45	SER	0	0.000	0.000	45.729	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	46	ARG	1	0.836	0.849	39.420	7.847	7.847	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.881	-0.936	42.038	-7.151	-7.151	0.000	0.000	0.000	0.000
40	A	48	ASN	0	-0.066	-0.026	43.900	-0.087	-0.087	0.000	0.000	0.000	0.000
41	A	49	GLU	-1	-0.755	-0.866	36.651	-8.846	-8.846	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.943	-0.956	38.955	-7.654	-7.654	0.000	0.000	0.000	0.000
43	A	51	GLN	0	0.012	-0.014	39.399	-0.161	-0.161	0.000	0.000	0.000	0.000
44	A	52	MET	0	-0.042	-0.007	37.992	-0.184	-0.184	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.865	0.912	32.678	9.069	9.069	0.000	0.000	0.000	0.000
46	A	54	ILE	0	0.037	0.029	34.426	-0.314	-0.314	0.000	0.000	0.000	0.000
47	A	55	LEU	0	-0.067	-0.036	35.176	-0.209	-0.209	0.000	0.000	0.000	0.000
48	A	56	HIS	0	-0.050	-0.042	30.975	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	57	THR	0	-0.017	-0.001	29.285	-0.390	-0.390	0.000	0.000	0.000	0.000
50	A	58	TYR	-1	-0.909	-0.957	29.842	-10.401	-10.401	0.000	0.000	0.000	0.000
51	A	59	ALA	0	-0.043	-0.015	32.072	0.029	0.029	0.000	0.000	0.000	0.000
52	A	60	ASN	0	-0.044	-0.020	33.842	0.341	0.341	0.000	0.000	0.000	0.000
53	A	61	ARG	1	0.818	0.906	36.419	8.321	8.321	0.000	0.000	0.000	0.000
54	A	62	GLU	-1	-0.788	-0.876	39.810	-7.666	-7.666	0.000	0.000	0.000	0.000
55	A	63	VAL	0	-0.040	-0.030	41.764	0.161	0.161	0.000	0.000	0.000	0.000
56	A	64	LEU	0	0.020	0.018	44.611	0.101	0.101	0.000	0.000	0.000	0.000
57	A	65	ALA	0	0.004	-0.010	47.249	0.118	0.118	0.000	0.000	0.000	0.000
58	A	66	HIS	0	-0.072	-0.038	49.101	0.174	0.174	0.000	0.000	0.000	0.000
59	A	67	PHE	0	0.025	0.006	52.821	0.057	0.057	0.000	0.000	0.000	0.000
60	A	68	PHE	0	0.010	0.018	51.998	0.002	0.002	0.000	0.000	0.000	0.000
61	A	69	PRO	0	-0.002	0.004	47.380	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.001	-0.018	48.009	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	71	PRO	0	-0.018	-0.001	46.927	0.078	0.078	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.047	0.039	49.857	0.102	0.102	0.000	0.000	0.000	0.000
65	A	73	ASP	-1	-0.862	-0.922	49.583	-6.632	-6.632	0.000	0.000	0.000	0.000
66	A	74	TRP	0	-0.018	-0.032	40.856	0.001	0.001	0.000	0.000	0.000	0.000
67	A	75	GLU	-1	-0.813	-0.877	45.364	-6.707	-6.707	0.000	0.000	0.000	0.000
68	A	76	GLU	0	0.002	-0.004	46.966	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	77	ALA	0	0.108	0.042	45.186	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	78	VAL	0	-0.044	-0.008	41.391	-0.198	-0.198	0.000	0.000	0.000	0.000
71	A	79	ARG	1	0.787	0.863	43.236	6.536	6.536	0.000	0.000	0.000	0.000
72	A	80	CYS	0	-0.028	-0.019	45.739	0.016	0.016	0.000	0.000	0.000	0.000
73	A	81	ALA	0	0.025	0.002	40.745	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	82	GLY	0	-0.022	0.002	41.371	-0.164	-0.164	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.035	-0.013	42.420	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	84	ILE	0	-0.035	-0.004	41.201	0.083	0.083	0.000	0.000	0.000	0.000
77	A	85	ASP	-1	-0.793	-0.892	39.796	-8.417	-8.417	0.000	0.000	0.000	0.000
78	A	86	TYR	0	0.042	0.015	32.859	-0.144	-0.144	0.000	0.000	0.000	0.000
79	A	87	ARG	1	0.865	0.916	36.534	8.247	8.247	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.866	-0.914	37.581	-7.522	-7.522	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.039	-0.021	37.016	0.082	0.082	0.000	0.000	0.000	0.000
82	A	90	VAL	0	0.007	0.005	31.529	-0.159	-0.159	0.000	0.000	0.000	0.000
83	A	91	PRO	0	-0.041	-0.027	33.203	-0.224	-0.224	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.028	-0.001	35.441	0.093	0.093	0.000	0.000	0.000	0.000
85	A	93	MET	0	-0.070	-0.014	28.552	0.087	0.087	0.000	0.000	0.000	0.000
86	A	94	ILE	0	0.011	0.005	29.664	0.035	0.035	0.000	0.000	0.000	0.000
87	A	95	MET	0	-0.051	-0.015	24.529	-0.398	-0.398	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.829	-0.885	22.696	-12.703	-12.703	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.857	-0.940	23.075	-13.291	-13.291	0.000	0.000	0.000	0.000
90	A	98	GLY	0	-0.026	-0.019	21.398	-0.621	-0.621	0.000	0.000	0.000	0.000
91	A	99	PHE	0	0.039	0.017	17.584	-0.749	-0.749	0.000	0.000	0.000	0.000
92	A	100	ARG	1	0.902	0.954	18.999	12.477	12.477	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.852	-0.934	19.631	-14.501	-14.501	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.012	0.028	15.353	-0.861	-0.861	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.009	-0.002	14.937	-1.622	-1.622	0.000	0.000	0.000	0.000
96	A	104	ASP	-1	-0.862	-0.916	15.779	-16.086	-16.086	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.092	-0.051	12.990	-0.274	-0.274	0.000	0.000	0.000	0.000
98	A	106	LEU	0	0.000	-0.006	9.697	-1.720	-1.720	0.000	0.000	0.000	0.000
99	A	107	LYS	1	0.946	0.982	11.584	14.570	14.570	0.000	0.000	0.000	0.000
100	A	108	GLY	0	-0.056	-0.022	13.165	0.634	0.634	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.873	0.944	8.357	25.762	25.762	0.000	0.000	0.000	0.000
102	A	110	VAL	0	-0.006	0.007	6.599	-4.808	-4.808	0.000	0.000	0.000	0.000
103	A	111	GLY	0	-0.020	0.002	9.156	3.436	3.436	0.000	0.000	0.000	0.000
104	A	112	LEU	0	0.007	0.002	11.437	-1.461	-1.461	0.000	0.000	0.000	0.000
105	A	113	GLY	0	0.025	-0.005	14.201	1.267	1.267	0.000	0.000	0.000	0.000
106	A	114	VAL	0	-0.018	-0.005	16.695	-0.253	-0.253	0.000	0.000	0.000	0.000
107	A	115	CYS	0	-0.035	-0.004	18.419	0.538	0.538	0.000	0.000	0.000	0.000
108	A	116	THR	0	0.044	0.030	20.259	0.300	0.300	0.000	0.000	0.000	0.000
109	A	117	ASN	0	0.018	-0.014	23.642	-0.194	-0.194	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.793	0.865	26.652	11.590	11.590	0.000	0.000	0.000	0.000
111	A	119	SER	0	0.033	0.018	28.409	-0.225	-0.225	0.000	0.000	0.000	0.000
112	A	120	THR	0	0.020	0.005	30.641	-0.193	-0.193	0.000	0.000	0.000	0.000
113	A	121	SER	0	0.006	0.010	31.600	-0.199	-0.199	0.000	0.000	0.000	0.000
114	A	122	MET	0	0.059	0.046	23.691	0.158	0.158	0.000	0.000	0.000	0.000
115	A	123	ASP	-1	-0.748	-0.846	27.186	-12.050	-12.050	0.000	0.000	0.000	0.000
116	A	124	MET	0	-0.098	-0.037	28.185	0.169	0.169	0.000	0.000	0.000	0.000
117	A	125	VAL	0	0.040	0.017	27.027	0.196	0.196	0.000	0.000	0.000	0.000
118	A	126	LEU	0	0.002	0.005	22.680	0.032	0.032	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.968	0.988	26.483	9.900	9.900	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.080	-0.043	29.137	0.227	0.227	0.000	0.000	0.000	0.000
121	A	129	PHE	0	0.022	0.017	27.428	0.174	0.174	0.000	0.000	0.000	0.000
122	A	130	SER	0	-0.074	-0.024	27.381	-0.159	-0.159	0.000	0.000	0.000	0.000
123	A	131	LEU	0	0.043	-0.005	22.314	-0.340	-0.340	0.000	0.000	0.000	0.000
124	A	132	ASP	-1	-0.897	-0.956	22.304	-12.855	-12.855	0.000	0.000	0.000	0.000
125	A	133	SER	0	-0.023	-0.015	22.484	-0.685	-0.685	0.000	0.000	0.000	0.000
126	A	134	TYR	0	-0.121	-0.094	17.959	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	135	PHE	0	-0.014	0.004	17.315	-1.074	-1.074	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.028	-0.024	16.643	0.494	0.494	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.021	-0.007	17.276	0.788	0.788	0.000	0.000	0.000	0.000
130	A	138	VAL	0	0.031	0.011	19.667	-0.467	-0.467	0.000	0.000	0.000	0.000
131	A	139	MET	0	-0.017	0.006	20.866	1.045	1.045	0.000	0.000	0.000	0.000
132	A	140	THR	0	0.003	0.002	22.931	-0.103	-0.103	0.000	0.000	0.000	0.000
133	A	141	ALA	0	0.061	0.019	26.158	0.026	0.026	0.000	0.000	0.000	0.000
134	A	142	SER	0	-0.059	-0.048	28.379	0.388	0.388	0.000	0.000	0.000	0.000
135	A	143	ARG	1	0.710	0.826	25.785	12.304	12.304	0.000	0.000	0.000	0.000
136	A	144	VAL	0	-0.036	-0.017	23.963	-0.438	-0.438	0.000	0.000	0.000	0.000
137	A	145	THR	0	-0.087	-0.059	27.140	0.482	0.482	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.047	-0.022	26.487	0.617	0.617	0.000	0.000	0.000	0.000
139	A	147	PRO	0	0.029	0.013	25.725	-0.515	-0.515	0.000	0.000	0.000	0.000
140	A	148	LYS	1	0.777	0.887	20.738	14.581	14.581	0.000	0.000	0.000	0.000
141	A	149	PRO	0	0.028	0.013	23.140	0.505	0.505	0.000	0.000	0.000	0.000
142	A	150	HIS	0	0.029	0.018	22.816	-0.720	-0.720	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.073	0.040	18.961	-0.298	-0.298	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.750	-0.844	19.482	-12.645	-12.645	0.000	0.000	0.000	0.000
145	A	153	PRO	0	-0.017	-0.015	20.863	-0.365	-0.365	0.000	0.000	0.000	0.000
146	A	154	LEU	0	0.029	0.008	15.351	-0.633	-0.633	0.000	0.000	0.000	0.000
147	A	155	LEU	0	-0.009	-0.009	16.104	-0.983	-0.983	0.000	0.000	0.000	0.000
148	A	156	LYS	1	0.898	0.931	17.326	12.243	12.243	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.010	0.000	14.462	0.008	0.008	0.000	0.000	0.000	0.000
150	A	158	LEU	0	-0.026	-0.008	11.062	-0.978	-0.978	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.968	-0.981	14.126	-15.336	-15.336	0.000	0.000	0.000	0.000
152	A	160	HIS	0	-0.044	-0.007	16.181	-0.430	-0.430	0.000	0.000	0.000	0.000
153	A	161	PHE	0	-0.011	-0.011	12.230	-0.203	-0.203	0.000	0.000	0.000	0.000
154	A	162	GLY	0	-0.010	0.016	13.428	-0.523	-0.523	0.000	0.000	0.000	0.000
155	A	163	ILE	0	-0.080	-0.040	8.243	-1.543	-1.543	0.000	0.000	0.000	0.000
156	A	164	GLY	0	0.036	0.015	8.875	2.029	2.029	0.000	0.000	0.000	0.000
157	A	165	PRO	0	0.028	-0.007	8.473	-2.796	-2.796	0.000	0.000	0.000	0.000
158	A	166	ARG	1	0.958	0.957	5.577	25.782	25.782	0.000	0.000	0.000	0.000
161	A	169	LEU	0	0.013	0.015	6.663	0.265	0.265	0.000	0.000	0.000	0.000
162	A	170	PHE	0	-0.044	-0.032	9.407	1.665	1.665	0.000	0.000	0.000	0.000
163	A	171	VAL	0	-0.008	-0.002	13.161	0.239	0.239	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.028	-0.004	15.266	0.801	0.801	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.818	-0.898	18.628	-13.618	-13.618	0.000	0.000	0.000	0.000
166	A	174	SER	0	0.008	-0.009	21.693	0.727	0.727	0.000	0.000	0.000	0.000
167	A	175	GLU	-1	-0.802	-0.891	21.787	-13.591	-13.591	0.000	0.000	0.000	0.000
168	A	176	VAL	0	-0.023	-0.022	22.589	-0.338	-0.338	0.000	0.000	0.000	0.000
169	A	177	ASP	-1	-0.748	-0.879	18.817	-15.053	-15.053	0.000	0.000	0.000	0.000
170	A	178	ARG	1	0.762	0.864	17.815	13.488	13.488	0.000	0.000	0.000	0.000
171	A	179	LEU	0	-0.010	-0.009	18.286	-0.498	-0.498	0.000	0.000	0.000	0.000
172	A	180	SER	0	-0.025	-0.014	19.483	-0.323	-0.323	0.000	0.000	0.000	0.000
173	A	181	ALA	0	-0.001	-0.015	14.326	-0.419	-0.419	0.000	0.000	0.000	0.000
174	A	182	GLU	-1	-0.896	-0.939	15.223	-15.934	-15.934	0.000	0.000	0.000	0.000
175	A	183	ALA	0	-0.030	-0.019	17.111	-0.092	-0.092	0.000	0.000	0.000	0.000
176	A	184	ALA	0	-0.021	-0.010	15.385	0.299	0.299	0.000	0.000	0.000	0.000
177	A	185	GLY	0	-0.045	-0.013	13.399	-0.784	-0.784	0.000	0.000	0.000	0.000
178	A	186	VAL	0	-0.073	-0.036	10.441	-1.894	-1.894	0.000	0.000	0.000	0.000
179	A	187	PRO	0	-0.042	-0.023	6.722	1.751	1.751	0.000	0.000	0.000	0.000
180	A	188	PHE	0	0.047	0.029	9.859	-0.685	-0.685	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.011	-0.008	10.939	-0.804	-0.804	0.000	0.000	0.000	0.000
182	A	190	ALA	0	0.029	0.022	13.571	0.899	0.899	0.000	0.000	0.000	0.000
183	A	191	TYR	0	-0.038	-0.060	17.238	-0.641	-0.641	0.000	0.000	0.000	0.000
184	A	192	LYS	1	0.838	0.913	18.944	14.316	14.316	0.000	0.000	0.000	0.000
185	A	193	ALA	0	0.056	0.057	21.221	0.734	0.734	0.000	0.000	0.000	0.000
186	A	194	PRO	0	-0.072	-0.038	21.670	-0.597	-0.597	0.000	0.000	0.000	0.000
187	A	195	LEU	0	0.010	0.009	19.815	0.286	0.286	0.000	0.000	0.000	0.000
188	A	196	PRO	0	-0.042	-0.024	19.027	-0.575	-0.575	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.007	-0.003	14.668	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	198	ALA	0	-0.063	-0.017	9.776	0.230	0.230	0.000	0.000	0.000	0.000
191	A	199	TYR	0	0.006	-0.001	6.235	-1.999	-1.999	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.868	0.928	12.390	16.483	16.483	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.025	0.009	13.792	-1.517	-1.517	0.000	0.000	0.000	0.000
194	A	202	GLU	-1	-0.909	-0.956	16.544	-12.820	-12.820	0.000	0.000	0.000	0.000
195	A	203	HIS	0	-0.038	-0.025	18.499	0.038	0.038	0.000	0.000	0.000	0.000
196	A	204	HIS	0	0.066	0.031	16.657	-2.056	-2.056	0.000	0.000	0.000	0.000
197	A	205	ARG	1	0.911	0.957	15.393	14.391	14.391	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.811	-0.914	13.874	-19.141	-19.141	0.000	0.000	0.000	0.000
199	A	207	ILE	0	0.024	0.002	10.084	-2.117	-2.117	0.000	0.000	0.000	0.000
200	A	208	ILE	0	-0.086	-0.035	9.087	-3.291	-3.291	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.938	-0.968	8.243	-28.667	-28.667	0.000	0.000	0.000	0.000
202	A	210	LEU	0	-0.085	-0.038	7.052	-0.818	-0.818	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)