FMO DATABASE

FMODB ID: 3M85L

Calculation Name: 3OQH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3OQH

Chain ID: A

ChEMBL ID:

UniProt ID: Q65EX3

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	224
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2876343.845151
FMO2-HF: Nuclear repulsion	2786799.714764
FMO2-HF: Total energy	-89544.130387
FMO2-MP2: Total energy	-89805.680512

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-114.903	-106.151	15.757	-11.862	-12.643	-0.093

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.810 / q_NPA : 0.901

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	14	LYS	1	0.872	0.967	3.854	25.669	27.803	-0.022	-1.120	-0.992	-0.002
39	A	50	ARG	1	0.830	0.899	3.736	34.150	34.611	0.005	-0.067	-0.398	0.000
40	A	51	LEU	0	0.002	0.000	3.996	-3.419	-3.165	0.004	-0.076	-0.181	0.000
42	A	53	ALA	0	0.017	0.019	4.542	0.072	0.157	-0.001	-0.007	-0.076	0.000
43	A	54	TRP	0	-0.083	-0.055	2.335	-2.042	-1.034	1.618	-0.687	-1.938	-0.008
44	A	55	ALA	0	0.033	0.010	3.816	1.082	1.256	0.011	-0.052	-0.132	0.000
46	A	57	ARG	1	0.884	0.964	1.811	42.846	42.641	3.674	-1.149	-2.321	0.007
223	A	234	GLU	-1	-0.755	-0.843	4.661	-40.839	-40.700	-0.001	-0.028	-0.110	0.000
224	A	235	ALA	-1	-0.876	-0.922	2.080	-104.737	-100.035	10.469	-8.676	-6.495	-0.090
4	A	15	THR	0	-0.001	-0.016	6.290	2.892	2.892	0.000	0.000	0.000	0.000
5	A	16	GLU	-1	-0.872	-0.935	9.503	-21.362	-21.362	0.000	0.000	0.000	0.000
6	A	17	THR	0	-0.012	0.005	13.008	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	18	LEU	0	-0.025	-0.006	16.002	0.460	0.460	0.000	0.000	0.000	0.000
8	A	19	THR	0	0.002	-0.102	19.241	0.880	0.880	0.000	0.000	0.000	0.000
9	A	20	GLN	0	0.054	-0.002	19.786	-1.286	-1.286	0.000	0.000	0.000	0.000
10	A	21	ASN	0	-0.031	-0.013	21.110	0.010	0.010	0.000	0.000	0.000	0.000
11	A	22	CYS	-1	-0.814	-0.753	17.564	-15.742	-15.742	0.000	0.000	0.000	0.000
12	A	23	ASN	0	0.007	0.001	15.811	-1.846	-1.846	0.000	0.000	0.000	0.000
13	A	24	GLU	-1	-0.852	-0.908	17.403	-15.263	-15.263	0.000	0.000	0.000	0.000
14	A	25	ILE	0	-0.027	-0.002	17.034	-0.178	-0.178	0.000	0.000	0.000	0.000
15	A	26	LEU	0	-0.037	-0.014	10.757	-0.568	-0.568	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.771	0.863	13.894	14.853	14.853	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.850	0.908	16.190	14.135	14.135	0.000	0.000	0.000	0.000
18	A	29	ARG	1	0.796	0.901	8.933	27.186	27.186	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.847	0.916	14.609	12.944	12.944	0.000	0.000	0.000	0.000
20	A	31	HIS	0	0.024	0.015	15.585	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	32	VAL	0	-0.028	0.002	10.640	-0.493	-0.493	0.000	0.000	0.000	0.000
22	A	33	LEU	0	0.021	0.016	14.011	0.347	0.347	0.000	0.000	0.000	0.000
23	A	34	VAL	0	0.033	0.002	10.574	-0.574	-0.574	0.000	0.000	0.000	0.000
24	A	35	GLY	0	0.025	0.020	13.403	1.137	1.137	0.000	0.000	0.000	0.000
25	A	36	ILE	0	-0.029	-0.025	12.751	-1.064	-1.064	0.000	0.000	0.000	0.000
26	A	37	SER	0	-0.020	0.008	15.590	0.792	0.792	0.000	0.000	0.000	0.000
27	A	38	PRO	0	0.024	0.008	18.179	-0.355	-0.355	0.000	0.000	0.000	0.000
28	A	39	PHE	0	-0.050	-0.043	20.752	0.189	0.189	0.000	0.000	0.000	0.000
29	A	40	ASN	0	0.015	-0.003	16.606	-0.627	-0.627	0.000	0.000	0.000	0.000
30	A	41	SER	0	0.025	0.003	16.837	-0.682	-0.682	0.000	0.000	0.000	0.000
31	A	42	ARG	1	0.825	0.919	9.118	27.469	27.469	0.000	0.000	0.000	0.000
32	A	43	PHE	0	0.007	0.002	12.015	-1.707	-1.707	0.000	0.000	0.000	0.000
33	A	44	SER	0	0.009	0.007	12.195	0.860	0.860	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.782	-0.889	12.155	-17.091	-17.091	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.867	-0.934	9.172	-22.021	-22.021	0.000	0.000	0.000	0.000
36	A	47	TYR	0	-0.071	-0.023	7.348	-3.225	-3.225	0.000	0.000	0.000	0.000
37	A	48	ILE	0	0.014	0.003	7.583	-1.757	-1.757	0.000	0.000	0.000	0.000
38	A	49	HIS	0	0.008	-0.016	8.673	0.110	0.110	0.000	0.000	0.000	0.000
41	A	52	ILE	0	0.020	0.009	5.943	-0.077	-0.077	0.000	0.000	0.000	0.000
45	A	56	VAL	0	0.010	-0.009	7.581	1.098	1.098	0.000	0.000	0.000	0.000
47	A	58	GLU	-1	-0.929	-0.948	5.779	-37.961	-37.961	0.000	0.000	0.000	0.000
48	A	59	PHE	0	-0.029	-0.023	8.659	1.039	1.039	0.000	0.000	0.000	0.000
49	A	60	GLN	0	-0.014	0.012	11.816	0.061	0.061	0.000	0.000	0.000	0.000
50	A	61	SER	0	-0.029	-0.025	14.610	1.194	1.194	0.000	0.000	0.000	0.000
51	A	62	VAL	0	-0.013	-0.003	10.597	-0.841	-0.841	0.000	0.000	0.000	0.000
52	A	63	SER	0	0.055	0.043	13.881	0.863	0.863	0.000	0.000	0.000	0.000
53	A	64	VAL	0	-0.043	-0.019	13.909	-0.902	-0.902	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.013	0.007	16.375	0.931	0.931	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.012	-0.009	17.865	-0.526	-0.526	0.000	0.000	0.000	0.000
56	A	67	ALA	0	-0.018	-0.028	20.328	0.355	0.355	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.029	0.021	23.251	0.113	0.113	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.901	0.931	26.810	9.405	9.405	0.000	0.000	0.000	0.000
59	A	70	GLU	-1	-0.729	-0.863	29.570	-9.647	-9.647	0.000	0.000	0.000	0.000
60	A	71	ALA	0	-0.038	-0.022	26.087	-0.110	-0.110	0.000	0.000	0.000	0.000
61	A	72	ALA	0	-0.074	-0.048	27.961	-0.048	-0.048	0.000	0.000	0.000	0.000
62	A	73	ASN	0	0.106	0.056	31.275	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	74	LEU	0	-0.004	0.013	25.966	0.050	0.050	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.107	-0.061	27.408	0.142	0.142	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.832	-0.928	31.201	-8.411	-8.411	0.000	0.000	0.000	0.000
66	A	77	ALA	0	0.026	0.048	32.291	0.224	0.224	0.000	0.000	0.000	0.000
67	A	78	LEU	0	-0.031	-0.019	29.331	0.029	0.029	0.000	0.000	0.000	0.000
68	A	79	GLY	0	0.042	0.020	33.665	0.088	0.088	0.000	0.000	0.000	0.000
69	A	80	THR	0	-0.124	-0.066	33.248	0.142	0.142	0.000	0.000	0.000	0.000
70	A	81	PRO	0	0.048	0.016	35.535	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	82	HIS	0	0.148	0.082	36.280	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	83	GLY	0	0.024	0.022	35.758	-0.197	-0.197	0.000	0.000	0.000	0.000
73	A	84	LYS	1	0.848	0.910	34.586	8.233	8.233	0.000	0.000	0.000	0.000
74	A	85	ALA	0	0.031	0.021	32.194	-0.267	-0.267	0.000	0.000	0.000	0.000
75	A	86	GLU	-1	-0.831	-0.911	31.094	-8.954	-8.954	0.000	0.000	0.000	0.000
76	A	87	ARG	1	0.906	0.942	31.135	7.944	7.944	0.000	0.000	0.000	0.000
77	A	88	LYS	1	0.901	0.965	28.877	9.359	9.359	0.000	0.000	0.000	0.000
78	A	89	VAL	0	0.066	0.034	26.532	-0.394	-0.394	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.913	0.962	26.228	8.530	8.530	0.000	0.000	0.000	0.000
80	A	91	LYS	1	0.948	0.974	25.267	10.998	10.998	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.874	-0.918	20.781	-13.580	-13.580	0.000	0.000	0.000	0.000
82	A	93	VAL	0	0.064	0.033	21.986	-0.525	-0.525	0.000	0.000	0.000	0.000
83	A	94	SER	0	-0.036	-0.019	21.947	-0.270	-0.270	0.000	0.000	0.000	0.000
84	A	95	ARG	1	0.898	0.952	19.289	13.846	13.846	0.000	0.000	0.000	0.000
85	A	96	ASN	0	-0.016	-0.032	17.607	-0.083	-0.083	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.904	0.975	17.197	11.560	11.560	0.000	0.000	0.000	0.000
87	A	98	ARG	1	0.954	0.974	18.431	11.592	11.592	0.000	0.000	0.000	0.000
88	A	99	PHE	0	-0.067	-0.039	14.657	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	100	ALA	0	0.032	0.012	13.921	-0.881	-0.881	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.851	-0.940	14.651	-13.109	-13.109	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.886	0.944	14.721	15.736	15.736	0.000	0.000	0.000	0.000
92	A	103	ALA	0	-0.018	-0.004	10.716	-0.446	-0.446	0.000	0.000	0.000	0.000
93	A	104	LEU	0	-0.006	-0.001	11.462	-1.279	-1.279	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.915	-0.959	13.484	-13.748	-13.748	0.000	0.000	0.000	0.000
95	A	106	ALA	0	-0.075	-0.036	11.992	0.031	0.031	0.000	0.000	0.000	0.000
96	A	107	HIS	0	-0.101	-0.068	8.135	-1.990	-1.990	0.000	0.000	0.000	0.000
97	A	108	GLY	0	0.014	0.020	11.437	-0.304	-0.304	0.000	0.000	0.000	0.000
98	A	109	GLY	0	-0.014	0.002	13.694	0.264	0.264	0.000	0.000	0.000	0.000
99	A	110	ASN	0	0.005	-0.010	14.590	0.554	0.554	0.000	0.000	0.000	0.000
100	A	111	PRO	0	-0.004	-0.017	17.548	-0.342	-0.342	0.000	0.000	0.000	0.000
101	A	112	GLU	-1	-0.932	-0.964	18.699	-11.068	-11.068	0.000	0.000	0.000	0.000
102	A	113	ASP	-1	-0.903	-0.913	17.852	-13.340	-13.340	0.000	0.000	0.000	0.000
103	A	114	ILE	0	-0.047	-0.036	17.180	-0.835	-0.835	0.000	0.000	0.000	0.000
104	A	115	HIS	0	0.051	0.023	19.713	0.385	0.385	0.000	0.000	0.000	0.000
105	A	116	THR	0	-0.095	-0.088	21.607	-0.395	-0.395	0.000	0.000	0.000	0.000
106	A	117	PHE	0	0.065	0.030	23.614	0.172	0.172	0.000	0.000	0.000	0.000
107	A	118	SER	0	0.001	-0.002	25.600	0.244	0.244	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.862	-0.882	25.645	-10.675	-10.675	0.000	0.000	0.000	0.000
109	A	120	PHE	0	0.056	0.023	24.967	0.299	0.299	0.000	0.000	0.000	0.000
110	A	121	ALA	0	0.021	0.017	30.261	0.212	0.212	0.000	0.000	0.000	0.000
111	A	122	ASN	0	-0.030	-0.031	33.300	0.297	0.297	0.000	0.000	0.000	0.000
112	A	123	GLN	0	0.006	-0.006	28.932	0.205	0.205	0.000	0.000	0.000	0.000
113	A	124	THR	0	0.007	-0.015	33.937	-0.082	-0.082	0.000	0.000	0.000	0.000
114	A	125	ALA	0	0.039	0.039	30.733	0.072	0.072	0.000	0.000	0.000	0.000
115	A	126	TYR	0	0.052	0.014	28.014	0.158	0.158	0.000	0.000	0.000	0.000
116	A	127	ARG	1	0.912	0.962	31.086	8.057	8.057	0.000	0.000	0.000	0.000
117	A	128	ASN	0	-0.004	-0.009	34.457	0.235	0.235	0.000	0.000	0.000	0.000
118	A	129	LEU	0	-0.007	0.007	28.271	0.050	0.050	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.800	0.890	31.157	9.191	9.191	0.000	0.000	0.000	0.000
120	A	131	MET	0	-0.017	-0.002	33.472	0.169	0.169	0.000	0.000	0.000	0.000
121	A	132	GLU	-1	-0.803	-0.869	32.317	-9.445	-9.445	0.000	0.000	0.000	0.000
122	A	133	VAL	0	-0.003	-0.012	30.131	0.021	0.021	0.000	0.000	0.000	0.000
123	A	134	GLU	-1	-0.841	-0.923	33.441	-8.472	-8.472	0.000	0.000	0.000	0.000
124	A	135	ALA	0	0.002	0.008	36.524	0.154	0.154	0.000	0.000	0.000	0.000
125	A	136	ALA	0	0.025	0.016	35.110	0.119	0.119	0.000	0.000	0.000	0.000
126	A	137	PHE	0	0.000	0.003	34.656	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	138	PHE	0	0.001	0.002	36.905	0.096	0.096	0.000	0.000	0.000	0.000
128	A	139	ASP	-1	-0.897	-0.940	40.605	-7.355	-7.355	0.000	0.000	0.000	0.000
129	A	140	GLN	0	-0.021	-0.010	36.770	-0.147	-0.147	0.000	0.000	0.000	0.000
130	A	141	THR	0	0.016	-0.005	37.891	-0.202	-0.202	0.000	0.000	0.000	0.000
131	A	142	HIS	0	-0.042	-0.018	33.848	0.024	0.024	0.000	0.000	0.000	0.000
132	A	143	PHE	0	0.057	0.021	30.414	-0.272	-0.272	0.000	0.000	0.000	0.000
133	A	144	ARG	1	0.884	0.946	33.385	7.612	7.612	0.000	0.000	0.000	0.000
134	A	145	ASN	0	0.010	-0.004	34.584	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	146	ALA	0	0.036	0.026	30.267	-0.199	-0.199	0.000	0.000	0.000	0.000
136	A	147	CYS	0	-0.006	-0.004	29.896	-0.469	-0.469	0.000	0.000	0.000	0.000
137	A	148	LEU	0	0.013	0.013	30.393	-0.237	-0.237	0.000	0.000	0.000	0.000
138	A	149	GLU	-1	-0.832	-0.887	28.874	-10.976	-10.976	0.000	0.000	0.000	0.000
139	A	150	MET	0	-0.021	0.002	23.336	-0.274	-0.274	0.000	0.000	0.000	0.000
140	A	151	SER	0	-0.016	-0.020	26.469	-0.254	-0.254	0.000	0.000	0.000	0.000
141	A	152	HIS	1	0.950	0.964	28.525	10.174	10.174	0.000	0.000	0.000	0.000
142	A	153	ALA	0	0.007	0.003	23.870	-0.127	-0.127	0.000	0.000	0.000	0.000
143	A	154	ALA	0	-0.003	0.008	23.994	-0.567	-0.567	0.000	0.000	0.000	0.000
144	A	155	ILE	0	-0.010	-0.008	25.183	0.018	0.018	0.000	0.000	0.000	0.000
145	A	156	LEU	0	0.007	0.017	25.530	-0.122	-0.122	0.000	0.000	0.000	0.000
146	A	157	GLY	0	0.036	0.009	21.705	-0.710	-0.710	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.837	0.945	19.919	13.281	13.281	0.000	0.000	0.000	0.000
148	A	159	ALA	0	0.024	0.018	23.331	0.409	0.409	0.000	0.000	0.000	0.000
149	A	160	ARG	1	0.836	0.913	25.387	10.909	10.909	0.000	0.000	0.000	0.000
150	A	161	GLY	0	-0.030	-0.020	29.037	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	162	THR	0	-0.055	-0.034	32.337	0.059	0.059	0.000	0.000	0.000	0.000
152	A	163	ARG	1	0.928	0.975	32.918	8.628	8.628	0.000	0.000	0.000	0.000
153	A	164	MET	0	-0.016	-0.003	33.939	-0.035	-0.035	0.000	0.000	0.000	0.000
154	A	165	ASP	-1	-0.911	-0.962	29.558	-10.457	-10.457	0.000	0.000	0.000	0.000
155	A	166	VAL	0	0.029	0.019	31.938	-0.108	-0.108	0.000	0.000	0.000	0.000
156	A	167	VAL	0	-0.053	-0.029	32.183	0.323	0.323	0.000	0.000	0.000	0.000
157	A	168	GLU	-1	-0.922	-0.952	34.192	-8.216	-8.216	0.000	0.000	0.000	0.000
158	A	169	VAL	0	-0.064	-0.057	31.748	0.016	0.016	0.000	0.000	0.000	0.000
159	A	170	SER	0	0.055	0.006	35.224	0.031	0.031	0.000	0.000	0.000	0.000
160	A	171	ALA	0	0.045	0.010	37.008	-0.205	-0.205	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.817	-0.902	37.934	-7.652	-7.652	0.000	0.000	0.000	0.000
162	A	173	MET	0	-0.106	-0.015	34.287	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	174	LEU	0	-0.037	-0.022	32.157	-0.326	-0.326	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.933	-0.975	34.277	-7.903	-7.903	0.000	0.000	0.000	0.000
165	A	176	LEU	0	-0.005	0.017	34.954	-0.035	-0.035	0.000	0.000	0.000	0.000
166	A	177	ALA	0	-0.019	-0.026	30.428	-0.190	-0.190	0.000	0.000	0.000	0.000
167	A	178	VAL	0	-0.034	-0.029	30.460	-0.408	-0.408	0.000	0.000	0.000	0.000
168	A	179	GLU	-1	-0.824	-0.918	31.512	-8.694	-8.694	0.000	0.000	0.000	0.000
169	A	180	TYR	0	-0.042	-0.017	22.759	-0.427	-0.427	0.000	0.000	0.000	0.000
170	A	181	VAL	0	-0.014	-0.009	26.901	-0.256	-0.256	0.000	0.000	0.000	0.000
171	A	182	ILE	0	0.016	0.001	28.000	-0.230	-0.230	0.000	0.000	0.000	0.000
172	A	183	ALA	0	-0.016	0.004	28.786	0.014	0.014	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.867	-0.948	22.694	-13.023	-13.023	0.000	0.000	0.000	0.000
174	A	185	LEU	0	0.013	-0.004	24.764	-0.362	-0.362	0.000	0.000	0.000	0.000
175	A	186	PRO	0	0.007	0.008	25.839	-0.255	-0.255	0.000	0.000	0.000	0.000
176	A	187	PHE	0	0.031	0.008	21.798	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	188	PHE	0	-0.023	-0.017	20.373	-0.747	-0.747	0.000	0.000	0.000	0.000
178	A	189	ILE	0	-0.044	-0.019	22.582	-0.298	-0.298	0.000	0.000	0.000	0.000
179	A	190	ALA	0	0.009	-0.004	25.114	0.048	0.048	0.000	0.000	0.000	0.000
180	A	191	ALA	0	0.057	0.029	21.272	0.294	0.294	0.000	0.000	0.000	0.000
181	A	192	PRO	0	-0.031	-0.011	22.355	0.182	0.182	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.873	-0.938	24.411	-10.183	-10.183	0.000	0.000	0.000	0.000
183	A	194	ILE	0	-0.093	-0.038	25.509	0.360	0.360	0.000	0.000	0.000	0.000
184	A	195	LEU	0	-0.011	-0.012	20.889	0.196	0.196	0.000	0.000	0.000	0.000
185	A	196	GLY	0	0.005	0.020	24.707	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	197	VAL	0	-0.017	0.005	20.397	0.085	0.085	0.000	0.000	0.000	0.000
187	A	198	GLU	-1	-0.864	-0.931	22.945	-12.083	-12.083	0.000	0.000	0.000	0.000
188	A	199	GLU	-1	-0.761	-0.864	19.547	-13.924	-13.924	0.000	0.000	0.000	0.000
189	A	200	THR	0	-0.067	-0.052	17.484	-0.554	-0.554	0.000	0.000	0.000	0.000
190	A	201	LEU	0	-0.013	0.011	13.574	0.109	0.109	0.000	0.000	0.000	0.000
191	A	202	LEU	0	-0.007	0.015	15.265	-0.464	-0.464	0.000	0.000	0.000	0.000
192	A	203	ALA	0	0.003	0.006	10.840	-0.521	-0.521	0.000	0.000	0.000	0.000
193	A	204	TYR	0	-0.018	-0.034	12.984	0.651	0.651	0.000	0.000	0.000	0.000
194	A	205	HIS	0	-0.019	-0.005	11.490	-1.376	-1.376	0.000	0.000	0.000	0.000
195	A	206	ARG	1	0.819	0.911	12.866	15.218	15.218	0.000	0.000	0.000	0.000
196	A	207	PRO	0	0.091	0.044	16.503	-0.227	-0.227	0.000	0.000	0.000	0.000
197	A	208	TRP	0	0.010	0.007	18.742	0.377	0.377	0.000	0.000	0.000	0.000
198	A	209	LYS	1	0.901	0.944	21.266	11.274	11.274	0.000	0.000	0.000	0.000
199	A	210	LEU	0	0.004	0.002	24.725	0.256	0.256	0.000	0.000	0.000	0.000
200	A	211	GLY	0	0.093	0.024	23.264	0.388	0.388	0.000	0.000	0.000	0.000
201	A	212	GLU	-1	-0.913	-0.966	22.641	-13.564	-13.564	0.000	0.000	0.000	0.000
202	A	213	GLN	0	-0.074	-0.024	25.083	0.114	0.114	0.000	0.000	0.000	0.000
203	A	214	ILE	0	-0.018	-0.003	26.411	0.351	0.351	0.000	0.000	0.000	0.000
204	A	215	SER	0	-0.093	-0.046	25.050	0.192	0.192	0.000	0.000	0.000	0.000
205	A	216	ARG	1	0.809	0.889	26.607	11.640	11.640	0.000	0.000	0.000	0.000
206	A	217	ASN	0	-0.015	-0.004	30.143	0.562	0.562	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.735	-0.846	31.316	-9.989	-9.989	0.000	0.000	0.000	0.000
208	A	219	PHE	0	0.002	0.002	29.581	0.247	0.247	0.000	0.000	0.000	0.000
209	A	220	ALA	0	-0.033	-0.022	34.313	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	221	VAL	0	0.001	0.010	29.920	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	222	LYS	1	0.835	0.912	30.196	9.209	9.209	0.000	0.000	0.000	0.000
212	A	223	MET	0	-0.039	-0.001	22.859	-0.218	-0.218	0.000	0.000	0.000	0.000
213	A	224	ARG	1	0.829	0.886	26.195	10.328	10.328	0.000	0.000	0.000	0.000
214	A	225	PRO	0	0.020	-0.003	25.194	-0.446	-0.446	0.000	0.000	0.000	0.000
215	A	226	ASN	0	0.002	0.009	23.366	-0.304	-0.304	0.000	0.000	0.000	0.000
216	A	227	GLN	0	0.007	0.009	20.787	-0.314	-0.314	0.000	0.000	0.000	0.000
217	A	228	GLY	0	0.068	-0.013	19.101	0.234	0.234	0.000	0.000	0.000	0.000
218	A	229	TYR	0	-0.053	-0.074	16.837	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	230	LEU	0	0.010	0.000	10.232	-0.392	-0.392	0.000	0.000	0.000	0.000
220	A	231	MET	0	0.000	0.004	12.930	0.009	0.009	0.000	0.000	0.000	0.000
221	A	232	VAL	0	0.006	0.003	7.678	-1.958	-1.958	0.000	0.000	0.000	0.000
222	A	233	SER	0	-0.036	-0.043	8.024	3.802	3.802	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)