FMO DATABASE

FMODB ID: 3JQGL

Calculation Name: 1OR7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OR7

Chain ID: A

ChEMBL ID:

UniProt ID: P0AGB6

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	181
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1718451.703291
FMO2-HF: Nuclear repulsion	1646730.306309
FMO2-HF: Total energy	-71721.396981
FMO2-MP2: Total energy	-71931.137703

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1:SER)

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.
-29.227	-23.432	10.412	-8.195	-8.013	-0.076

Interaction energy analysis for fragmet #1(A:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.002

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	1	MET	0	0.053	0.035	3.857	0.854	2.970	-0.026	-1.184	-0.906	0.001
4	A	2	SER	0	0.069	0.031	7.396	-0.209	-0.209	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.841	-0.924	5.547	-1.593	-1.593	0.000	0.000	0.000	0.000
6	A	4	GLN	0	0.034	0.004	7.563	0.702	0.702	0.000	0.000	0.000	0.000
7	A	5	LEU	0	0.030	0.029	10.684	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	6	THR	0	0.000	-0.007	12.853	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	7	ASP	-1	-0.778	-0.864	10.310	0.640	0.640	0.000	0.000	0.000	0.000
10	A	8	GLN	0	-0.003	-0.002	13.674	0.043	0.043	0.000	0.000	0.000	0.000
11	A	9	VAL	0	0.007	0.006	16.387	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	10	LEU	0	-0.049	-0.022	15.087	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.015	0.003	16.432	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.787	-0.879	19.004	0.183	0.183	0.000	0.000	0.000	0.000
15	A	13	ARG	1	0.850	0.917	21.403	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	14	VAL	0	-0.032	-0.011	20.537	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	15	GLN	0	-0.071	-0.047	22.417	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	16	LYS	1	0.840	0.921	24.889	-0.162	-0.162	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.029	0.023	26.730	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	18	ASP	-1	-0.834	-0.914	24.383	0.062	0.062	0.000	0.000	0.000	0.000
21	A	19	GLN	0	0.037	-0.008	23.896	0.003	0.003	0.000	0.000	0.000	0.000
22	A	20	LYS	1	0.927	0.967	23.705	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	21	ALA	0	0.006	0.003	20.446	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	22	PHE	0	0.043	0.015	19.093	0.020	0.020	0.000	0.000	0.000	0.000
25	A	23	ASN	0	0.007	0.009	19.091	0.028	0.028	0.000	0.000	0.000	0.000
26	A	24	LEU	0	-0.010	-0.004	17.109	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	25	LEU	0	-0.029	-0.004	14.251	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	26	VAL	0	-0.005	-0.003	14.426	0.051	0.051	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.010	0.002	15.096	0.025	0.025	0.000	0.000	0.000	0.000
30	A	28	ARG	1	0.796	0.893	9.097	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	29	TYR	0	-0.059	-0.071	7.818	0.209	0.209	0.000	0.000	0.000	0.000
32	A	30	GLN	0	0.025	0.021	12.030	0.054	0.054	0.000	0.000	0.000	0.000
33	A	31	HIS	0	0.077	0.037	12.276	0.078	0.078	0.000	0.000	0.000	0.000
34	A	32	LYS	1	0.844	0.935	6.599	-0.429	-0.429	0.000	0.000	0.000	0.000
35	A	33	VAL	0	0.012	-0.003	10.822	0.096	0.096	0.000	0.000	0.000	0.000
36	A	34	ALA	0	0.041	0.016	13.730	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	35	SER	0	-0.017	0.007	12.068	0.030	0.030	0.000	0.000	0.000	0.000
38	A	36	LEU	0	-0.027	-0.009	12.013	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	37	VAL	0	0.010	-0.005	14.021	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	38	SER	0	-0.024	-0.026	16.511	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	39	ARG	1	0.895	0.955	12.395	-0.800	-0.800	0.000	0.000	0.000	0.000
42	A	40	TYR	0	-0.061	-0.036	16.847	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	41	VAL	0	0.002	0.003	21.158	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	42	PRO	0	0.077	0.041	22.788	0.011	0.011	0.000	0.000	0.000	0.000
45	A	43	SER	0	0.005	-0.009	23.165	0.008	0.008	0.000	0.000	0.000	0.000
46	A	44	GLY	0	0.033	0.020	24.207	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	45	ASP	-1	-0.777	-0.869	25.609	0.184	0.184	0.000	0.000	0.000	0.000
48	A	46	VAL	0	-0.071	-0.029	19.434	0.017	0.017	0.000	0.000	0.000	0.000
49	A	47	PRO	0	0.007	0.000	21.690	0.025	0.025	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.831	-0.909	23.166	0.174	0.174	0.000	0.000	0.000	0.000
51	A	49	VAL	0	-0.001	-0.001	21.350	0.017	0.017	0.000	0.000	0.000	0.000
52	A	50	VAL	0	-0.039	-0.021	17.922	0.040	0.040	0.000	0.000	0.000	0.000
53	A	51	GLN	0	-0.002	0.003	20.355	0.018	0.018	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.815	-0.901	23.097	0.270	0.270	0.000	0.000	0.000	0.000
55	A	53	ALA	0	-0.013	-0.004	18.896	0.010	0.010	0.000	0.000	0.000	0.000
56	A	54	PHE	0	0.020	-0.005	14.935	0.031	0.031	0.000	0.000	0.000	0.000
57	A	55	ILE	0	0.007	0.010	20.328	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	56	LYS	1	0.775	0.865	22.491	-0.325	-0.325	0.000	0.000	0.000	0.000
59	A	57	ALA	0	-0.016	-0.012	18.614	0.001	0.001	0.000	0.000	0.000	0.000
60	A	58	TYR	0	-0.017	-0.002	20.648	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.957	0.969	22.897	-0.203	-0.203	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.020	0.023	22.545	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	61	LEU	0	-0.009	-0.004	18.972	0.020	0.020	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.849	-0.912	22.599	0.228	0.228	0.000	0.000	0.000	0.000
65	A	63	SER	0	-0.050	-0.022	24.498	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	64	PHE	0	-0.074	-0.013	16.025	0.021	0.021	0.000	0.000	0.000	0.000
67	A	65	ARG	1	0.864	0.904	21.249	-0.337	-0.337	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.036	0.029	17.885	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	67	ASP	-1	-0.907	-0.952	18.059	0.510	0.510	0.000	0.000	0.000	0.000
70	A	68	SER	0	-0.062	-0.032	14.484	0.075	0.075	0.000	0.000	0.000	0.000
71	A	69	ALA	0	0.035	0.017	10.304	-0.080	-0.080	0.000	0.000	0.000	0.000
72	A	70	PHE	0	0.069	0.028	12.359	0.048	0.048	0.000	0.000	0.000	0.000
73	A	71	TYR	0	0.046	0.018	7.160	0.034	0.034	0.000	0.000	0.000	0.000
74	A	72	THR	0	0.006	0.004	10.006	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	73	TRP	0	0.000	0.004	11.835	-0.099	-0.099	0.000	0.000	0.000	0.000
76	A	74	LEU	0	0.026	0.017	12.625	-0.063	-0.063	0.000	0.000	0.000	0.000
77	A	75	TYR	0	0.026	-0.008	7.108	-0.152	-0.152	0.000	0.000	0.000	0.000
78	A	76	ARG	1	0.959	0.988	13.583	-0.830	-0.830	0.000	0.000	0.000	0.000
79	A	77	ILE	0	0.037	0.039	16.575	-0.074	-0.074	0.000	0.000	0.000	0.000
80	A	78	ALA	0	0.004	0.015	15.738	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	79	VAL	0	0.010	0.005	15.568	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	80	ASN	0	-0.060	-0.045	18.258	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	81	THR	0	-0.031	-0.003	21.016	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	82	ALA	0	0.051	0.024	20.313	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.951	0.974	20.884	-0.490	-0.490	0.000	0.000	0.000	0.000
86	A	84	ASN	0	-0.061	-0.039	23.875	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	85	TYR	0	-0.013	-0.029	25.383	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	86	LEU	0	0.014	0.004	23.854	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	87	VAL	0	-0.055	-0.023	27.369	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.023	-0.010	29.984	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	89	GLN	0	0.031	0.023	29.182	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	90	GLY	0	-0.010	-0.003	31.397	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	91	ARG	1	0.867	0.926	32.959	-0.198	-0.198	0.000	0.000	0.000	0.000
94	A	92	ARG	1	0.931	0.977	33.197	-0.152	-0.152	0.000	0.000	0.000	0.000
95	A	93	PRO	0	0.010	-0.002	37.519	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	94	PRO	0	0.009	-0.004	40.844	0.001	0.001	0.000	0.000	0.000	0.000
97	A	95	SER	0	-0.043	-0.026	42.943	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	96	SER	0	-0.070	-0.030	37.956	0.000	0.000	0.000	0.000	0.000	0.000
99	A	97	ASP	-1	-0.850	-0.917	37.149	0.125	0.125	0.000	0.000	0.000	0.000
100	A	98	VAL	0	-0.018	-0.007	39.617	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	99	ASP	-1	-0.821	-0.916	41.251	0.086	0.086	0.000	0.000	0.000	0.000
102	A	100	ALA	0	-0.041	-0.018	37.440	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	101	ILE	0	-0.041	-0.027	39.459	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	102	GLU	-1	-0.986	-0.997	41.271	0.060	0.060	0.000	0.000	0.000	0.000
105	A	103	ALA	0	-0.030	-0.012	40.495	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	104	GLU	-1	-0.995	-0.979	36.280	0.082	0.082	0.000	0.000	0.000	0.000
107	A	105	ASN	0	-0.080	-0.037	39.697	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	106	PHE	0	-0.008	-0.015	42.171	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	107	GLU	-1	-0.886	-0.939	43.616	0.045	0.045	0.000	0.000	0.000	0.000
110	A	108	SER	0	-0.058	-0.036	47.156	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	109	GLY	0	-0.013	-0.026	48.370	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	110	GLY	0	-0.052	-0.018	46.055	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	111	ALA	0	-0.004	0.029	41.452	0.003	0.003	0.000	0.000	0.000	0.000
114	A	120	ASN	0	0.001	-0.014	24.654	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	121	LEU	0	-0.035	-0.017	22.775	0.017	0.017	0.000	0.000	0.000	0.000
116	A	122	MET	0	0.038	0.026	18.290	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	123	LEU	0	0.007	0.014	20.457	0.030	0.030	0.000	0.000	0.000	0.000
118	A	124	SER	0	0.005	-0.007	14.946	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	125	GLU	-1	-0.802	-0.911	15.033	-0.173	-0.173	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.880	-0.931	17.157	-0.124	-0.124	0.000	0.000	0.000	0.000
121	A	127	LEU	0	0.055	0.024	14.308	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	128	ARG	1	0.871	0.937	9.643	0.133	0.133	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.035	-0.029	14.700	-0.113	-0.113	0.000	0.000	0.000	0.000
124	A	130	ILE	0	0.003	0.014	17.581	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.004	0.012	11.540	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	132	PHE	0	0.008	-0.014	8.441	-0.069	-0.069	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.936	0.980	14.315	0.261	0.261	0.000	0.000	0.000	0.000
128	A	134	THR	0	-0.033	-0.019	16.810	0.027	0.027	0.000	0.000	0.000	0.000
129	A	135	ILE	0	-0.003	-0.005	10.854	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.840	-0.888	15.128	-0.679	-0.679	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.096	-0.048	17.326	0.056	0.056	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.043	-0.012	14.917	0.034	0.034	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.033	0.004	18.887	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	140	GLU	-1	-0.786	-0.890	16.633	-0.862	-0.862	0.000	0.000	0.000	0.000
135	A	141	ASP	-1	-0.839	-0.897	16.263	-0.721	-0.721	0.000	0.000	0.000	0.000
136	A	142	LEU	0	-0.064	-0.031	15.329	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	143	ARG	1	0.807	0.871	13.348	0.570	0.570	0.000	0.000	0.000	0.000
138	A	144	MET	0	0.056	0.035	11.327	-0.221	-0.221	0.000	0.000	0.000	0.000
139	A	145	ALA	0	0.037	0.010	10.775	-0.298	-0.298	0.000	0.000	0.000	0.000
140	A	146	ILE	0	-0.025	-0.026	8.959	-0.315	-0.315	0.000	0.000	0.000	0.000
141	A	147	THR	0	-0.034	-0.014	7.347	-0.590	-0.590	0.000	0.000	0.000	0.000
142	A	148	LEU	0	0.024	0.011	5.991	-1.298	-1.298	0.000	0.000	0.000	0.000
143	A	149	ARG	1	0.715	0.845	4.242	3.478	3.723	-0.001	-0.072	-0.172	0.000
144	A	150	GLU	-1	-0.825	-0.897	3.888	-4.749	-4.370	0.004	-0.168	-0.216	-0.001
145	A	151	LEU	0	-0.067	-0.025	2.661	-3.272	-0.582	1.164	-1.707	-2.146	-0.013
146	A	152	ASP	-1	-0.843	-0.921	1.836	-22.098	-21.860	8.324	-4.956	-3.607	-0.061
147	A	153	GLY	0	-0.022	-0.017	2.609	-0.053	0.511	0.882	-0.605	-0.841	-0.001
148	A	154	LEU	0	-0.025	0.012	3.282	2.868	2.431	0.065	0.497	-0.125	-0.001
149	A	155	SER	0	-0.071	-0.075	7.015	-0.182	-0.182	0.000	0.000	0.000	0.000
150	A	156	TYR	0	-0.003	-0.046	9.862	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.853	-0.929	12.632	-0.417	-0.417	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.816	-0.867	9.702	-0.893	-0.893	0.000	0.000	0.000	0.000
153	A	159	ILE	0	0.001	-0.003	8.472	0.054	0.054	0.000	0.000	0.000	0.000
154	A	160	ALA	0	-0.013	-0.015	12.678	0.065	0.065	0.000	0.000	0.000	0.000
155	A	161	ALA	0	0.008	0.011	16.105	0.059	0.059	0.000	0.000	0.000	0.000
156	A	162	ILE	0	-0.038	-0.021	11.902	0.032	0.032	0.000	0.000	0.000	0.000
157	A	163	MET	0	-0.093	-0.042	14.343	-0.049	-0.049	0.000	0.000	0.000	0.000
158	A	164	ASP	-1	-0.911	-0.944	17.150	-0.367	-0.367	0.000	0.000	0.000	0.000
159	A	165	CYS	0	-0.082	-0.011	17.944	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	PRO	0	0.059	0.016	19.426	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.079	0.033	16.539	-0.052	-0.052	0.000	0.000	0.000	0.000
162	A	168	GLY	0	-0.036	-0.011	17.214	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	169	THR	0	0.047	0.022	19.212	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	VAL	0	0.023	0.027	13.056	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	171	ARG	1	0.933	0.968	14.555	0.386	0.386	0.000	0.000	0.000	0.000
166	A	172	SER	0	-0.036	-0.033	15.642	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.818	0.895	15.287	0.715	0.715	0.000	0.000	0.000	0.000
168	A	174	ILE	0	0.029	0.010	10.115	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	175	PHE	0	-0.057	-0.023	13.053	0.002	0.002	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.893	0.916	15.660	0.448	0.448	0.000	0.000	0.000	0.000
171	A	177	ALA	0	0.032	0.026	13.344	0.046	0.046	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.829	0.885	8.456	1.452	1.452	0.000	0.000	0.000	0.000
173	A	179	GLU	-1	-0.817	-0.887	14.327	-0.345	-0.345	0.000	0.000	0.000	0.000
174	A	180	ALA	0	-0.010	0.008	17.635	0.063	0.063	0.000	0.000	0.000	0.000
175	A	181	ILE	0	0.002	-0.003	12.535	0.041	0.041	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.842	-0.904	16.643	-0.274	-0.274	0.000	0.000	0.000	0.000
177	A	183	ASN	0	-0.047	-0.047	18.024	0.078	0.078	0.000	0.000	0.000	0.000
178	A	184	LYS	1	0.859	0.935	19.371	0.344	0.344	0.000	0.000	0.000	0.000
179	A	185	VAL	0	-0.011	-0.001	15.588	0.025	0.025	0.000	0.000	0.000	0.000
180	A	186	GLN	0	-0.081	-0.037	18.881	0.068	0.068	0.000	0.000	0.000	0.000
181	A	187	PRO	0	-0.075	-0.033	20.615	0.048	0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:SER)