FMO DATABASE

FMODB ID: YVJ82

Calculation Name: 3RD3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RD3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I1S1

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1955400.722339
FMO2-HF: Nuclear repulsion	1880565.32634
FMO2-HF: Total energy	-74835.395998
FMO2-MP2: Total energy	-75048.613446

3D Structure

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:7:ASP)

Summations of interaction energy for fragment #1(A:7:ASP)

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.
-57.049	-53.489	0.022	-1.605	-1.975	0.006

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.853 / q_NPA : -0.927

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	9	ARG	1	0.995	1.003	3.758	-45.235	-42.785	-0.007	-1.213	-1.230	0.005
4	A	10	GLN	0	0.012	-0.006	3.285	-6.479	-5.867	0.031	-0.169	-0.474	0.000
5	A	11	HIS	0	0.000	-0.007	4.190	-4.769	-4.354	-0.001	-0.220	-0.193	0.001
6	A	12	LEU	0	-0.002	-0.010	5.984	-5.195	-5.195	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.022	0.005	7.686	-2.991	-2.991	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.832	-0.913	8.106	24.924	24.924	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.093	-0.062	9.751	-2.574	-2.574	0.000	0.000	0.000	0.000
10	A	16	GLY	0	-0.005	-0.014	11.704	-1.644	-1.644	0.000	0.000	0.000	0.000
11	A	17	TYR	0	-0.024	-0.013	13.013	-1.619	-1.619	0.000	0.000	0.000	0.000
12	A	18	ARG	1	0.987	0.991	11.115	-22.070	-22.070	0.000	0.000	0.000	0.000
13	A	19	ILE	0	0.001	0.009	15.774	-0.944	-0.944	0.000	0.000	0.000	0.000
14	A	20	MET	0	-0.008	0.010	17.355	-0.914	-0.914	0.000	0.000	0.000	0.000
15	A	21	ALA	0	-0.002	0.000	18.687	-0.824	-0.824	0.000	0.000	0.000	0.000
16	A	22	VAL	0	-0.019	-0.009	20.581	-0.696	-0.696	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.904	0.941	21.938	-13.776	-13.776	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.049	0.058	22.499	-0.386	-0.386	0.000	0.000	0.000	0.000
19	A	25	PHE	0	-0.031	-0.038	18.317	0.754	0.754	0.000	0.000	0.000	0.000
20	A	26	SER	0	-0.024	-0.016	22.079	0.300	0.300	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.045	0.040	25.160	-0.204	-0.204	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.006	0.015	19.668	0.046	0.046	0.000	0.000	0.000	0.000
23	A	29	GLY	0	0.005	0.010	21.858	0.277	0.277	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.007	-0.014	16.038	0.407	0.407	0.000	0.000	0.000	0.000
25	A	31	ASN	0	-0.001	-0.017	17.761	0.824	0.824	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.839	-0.915	18.607	13.935	13.935	0.000	0.000	0.000	0.000
27	A	33	ILE	0	0.025	0.007	13.815	0.663	0.663	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.044	-0.029	14.006	1.067	1.067	0.000	0.000	0.000	0.000
29	A	35	GLN	0	0.001	-0.010	13.908	0.922	0.922	0.000	0.000	0.000	0.000
30	A	36	SER	0	-0.032	0.006	15.183	-0.364	-0.364	0.000	0.000	0.000	0.000
31	A	37	ALA	0	-0.047	-0.007	9.877	0.547	0.547	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.028	0.032	10.149	1.820	1.820	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.040	-0.012	8.038	1.655	1.655	0.000	0.000	0.000	0.000
34	A	40	PRO	0	0.043	0.009	10.664	-2.378	-2.378	0.000	0.000	0.000	0.000
35	A	41	LYS	1	1.015	0.995	12.595	-15.325	-15.325	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.022	-0.014	14.376	0.210	0.210	0.000	0.000	0.000	0.000
37	A	43	SER	0	0.025	0.005	8.759	-0.352	-0.352	0.000	0.000	0.000	0.000
38	A	44	PHE	0	0.043	0.029	9.669	2.615	2.615	0.000	0.000	0.000	0.000
39	A	45	TYR	0	-0.038	-0.032	11.772	0.224	0.224	0.000	0.000	0.000	0.000
40	A	46	HIS	0	-0.018	0.009	8.726	-1.554	-1.554	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.029	-0.014	4.977	3.090	3.173	-0.001	-0.003	-0.078	0.000
42	A	48	PHE	0	-0.028	-0.009	9.543	-1.358	-1.358	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.953	0.968	13.343	-18.505	-18.505	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.014	-0.001	16.577	-0.951	-0.951	0.000	0.000	0.000	0.000
45	A	51	LYS	1	0.900	0.953	16.837	-13.040	-13.040	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.837	-0.926	18.525	13.223	13.223	0.000	0.000	0.000	0.000
47	A	53	GLN	0	0.046	0.001	14.564	-0.755	-0.755	0.000	0.000	0.000	0.000
48	A	54	PHE	0	-0.038	-0.017	11.140	0.212	0.212	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.066	0.032	15.123	0.563	0.563	0.000	0.000	0.000	0.000
50	A	56	GLN	0	0.021	-0.012	17.871	-0.687	-0.687	0.000	0.000	0.000	0.000
51	A	57	ALA	0	-0.024	0.002	12.878	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.010	0.005	13.240	0.193	0.193	0.000	0.000	0.000	0.000
53	A	59	LEU	0	0.019	0.017	14.792	-0.272	-0.272	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.991	-0.991	15.339	17.743	17.743	0.000	0.000	0.000	0.000
55	A	61	ASP	-1	-0.869	-0.946	11.149	22.785	22.785	0.000	0.000	0.000	0.000
56	A	62	TYR	0	-0.046	-0.016	14.767	-0.449	-0.449	0.000	0.000	0.000	0.000
57	A	63	PHE	0	0.030	0.007	16.913	-0.549	-0.549	0.000	0.000	0.000	0.000
58	A	64	ARG	1	0.887	0.953	12.727	-19.895	-19.895	0.000	0.000	0.000	0.000
59	A	65	VAL	0	-0.002	0.001	14.074	-0.441	-0.441	0.000	0.000	0.000	0.000
60	A	66	TYR	0	0.013	0.028	17.348	-0.725	-0.725	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.012	-0.021	20.618	-0.546	-0.546	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.030	0.027	19.582	-0.419	-0.419	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.885	-0.946	20.899	11.788	11.788	0.000	0.000	0.000	0.000
64	A	70	MET	0	-0.025	-0.008	22.367	-0.634	-0.634	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.811	-0.871	24.818	10.992	10.992	0.000	0.000	0.000	0.000
66	A	72	GLN	0	-0.061	-0.015	22.628	-0.472	-0.472	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.910	0.948	24.804	-11.377	-11.377	0.000	0.000	0.000	0.000
68	A	74	PHE	0	-0.056	-0.036	28.149	-0.383	-0.383	0.000	0.000	0.000	0.000
69	A	75	SER	0	-0.059	-0.033	28.395	-0.298	-0.298	0.000	0.000	0.000	0.000
70	A	76	ALA	0	0.024	0.022	29.767	-0.084	-0.084	0.000	0.000	0.000	0.000
71	A	77	PRO	0	0.019	0.005	30.954	-0.337	-0.337	0.000	0.000	0.000	0.000
72	A	78	GLY	0	-0.024	-0.020	34.101	0.078	0.078	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.042	0.005	32.241	-0.063	-0.063	0.000	0.000	0.000	0.000
74	A	80	ASN	0	0.011	0.023	36.448	0.139	0.139	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.050	0.018	36.973	0.199	0.199	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.904	0.944	36.994	-6.882	-6.882	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.875	-0.948	36.303	7.939	7.939	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.832	0.915	32.826	-8.395	-8.395	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.003	-0.007	32.190	0.322	0.322	0.000	0.000	0.000	0.000
80	A	86	MET	0	0.012	0.003	33.373	0.174	0.174	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.041	-0.012	30.893	0.247	0.247	0.000	0.000	0.000	0.000
82	A	88	TYR	0	-0.013	-0.030	26.623	0.257	0.257	0.000	0.000	0.000	0.000
83	A	89	TRP	0	0.035	0.007	29.354	0.290	0.290	0.000	0.000	0.000	0.000
84	A	90	GLN	0	0.031	0.012	31.010	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.943	0.980	22.305	-12.013	-12.013	0.000	0.000	0.000	0.000
86	A	92	TRP	0	-0.051	-0.034	26.465	0.384	0.384	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.041	-0.028	28.041	0.127	0.127	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.895	-0.939	27.544	9.760	9.760	0.000	0.000	0.000	0.000
89	A	95	ASN	0	-0.086	-0.046	21.541	0.606	0.606	0.000	0.000	0.000	0.000
90	A	96	ALA	0	-0.062	-0.005	23.881	0.437	0.437	0.000	0.000	0.000	0.000
91	A	97	CYS	0	-0.002	0.013	23.777	0.012	0.012	0.000	0.000	0.000	0.000
92	A	98	PRO	0	0.006	-0.001	26.980	0.218	0.218	0.000	0.000	0.000	0.000
93	A	99	PRO	0	0.003	-0.008	28.753	0.020	0.020	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.880	-0.951	24.263	11.045	11.045	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.997	-0.998	18.846	14.975	14.975	0.000	0.000	0.000	0.000
96	A	103	GLN	0	-0.041	-0.019	22.539	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.986	0.986	17.301	-14.514	-14.514	0.000	0.000	0.000	0.000
98	A	105	CYS	0	-0.009	0.017	21.161	0.374	0.374	0.000	0.000	0.000	0.000
99	A	106	LEU	0	0.052	0.011	18.354	-0.305	-0.305	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.083	0.062	23.093	-0.147	-0.147	0.000	0.000	0.000	0.000
101	A	108	VAL	0	-0.003	-0.012	26.314	-0.280	-0.280	0.000	0.000	0.000	0.000
102	A	109	LYS	1	0.880	0.941	23.122	-11.965	-11.965	0.000	0.000	0.000	0.000
103	A	110	LEU	0	-0.017	-0.016	21.331	-0.044	-0.044	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.011	-0.015	25.897	-0.223	-0.223	0.000	0.000	0.000	0.000
105	A	112	ALA	0	-0.050	-0.016	29.219	-0.346	-0.346	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.859	-0.938	25.783	11.461	11.461	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.013	-0.017	28.902	0.076	0.076	0.000	0.000	0.000	0.000
108	A	115	ALA	0	-0.083	-0.045	29.985	0.029	0.029	0.000	0.000	0.000	0.000
109	A	116	ASP	-1	-0.851	-0.919	29.529	9.739	9.739	0.000	0.000	0.000	0.000
110	A	117	LEU	0	-0.105	-0.035	24.407	0.523	0.523	0.000	0.000	0.000	0.000
111	A	118	SER	0	0.038	0.016	24.701	-0.379	-0.379	0.000	0.000	0.000	0.000
112	A	119	GLU	-1	-0.883	-0.958	27.711	9.568	9.568	0.000	0.000	0.000	0.000
113	A	120	SER	0	-0.027	-0.016	24.370	-0.196	-0.196	0.000	0.000	0.000	0.000
114	A	121	MET	0	0.008	0.026	21.439	0.399	0.399	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.986	1.002	24.652	-9.514	-9.514	0.000	0.000	0.000	0.000
116	A	123	ILE	0	-0.015	-0.029	27.126	-0.196	-0.196	0.000	0.000	0.000	0.000
117	A	124	THR	0	0.022	0.019	21.458	0.058	0.058	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.033	-0.012	24.053	0.116	0.116	0.000	0.000	0.000	0.000
119	A	126	ARG	1	0.909	0.956	25.766	-9.444	-9.444	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-0.830	-0.898	26.412	10.515	10.515	0.000	0.000	0.000	0.000
121	A	128	GLY	0	-0.019	-0.027	24.598	-0.074	-0.074	0.000	0.000	0.000	0.000
122	A	129	SER	0	-0.039	-0.029	25.399	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	130	ASP	-1	-0.914	-0.964	28.265	9.099	9.099	0.000	0.000	0.000	0.000
124	A	131	GLY	0	-0.023	-0.006	27.652	-0.210	-0.210	0.000	0.000	0.000	0.000
125	A	132	ILE	0	-0.017	-0.020	25.419	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	133	ILE	0	0.013	0.012	28.887	-0.235	-0.235	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.927	-0.963	31.589	8.455	8.455	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.821	0.879	26.080	-11.213	-11.213	0.000	0.000	0.000	0.000
129	A	136	LEU	0	-0.025	-0.006	31.722	-0.209	-0.209	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.008	0.000	33.919	-0.295	-0.295	0.000	0.000	0.000	0.000
131	A	138	GLY	0	-0.016	0.002	35.218	-0.221	-0.221	0.000	0.000	0.000	0.000
132	A	139	CYS	0	-0.052	-0.025	33.949	-0.241	-0.241	0.000	0.000	0.000	0.000
133	A	140	LEU	0	0.014	0.000	36.027	-0.193	-0.193	0.000	0.000	0.000	0.000
134	A	141	GLY	0	-0.073	-0.043	39.211	-0.224	-0.224	0.000	0.000	0.000	0.000
135	A	142	GLN	0	0.045	0.016	35.038	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	143	GLY	0	0.061	0.015	40.047	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	144	ARG	1	0.787	0.899	41.630	-7.122	-7.122	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.910	-0.942	42.935	6.830	6.830	0.000	0.000	0.000	0.000
139	A	146	ASP	-1	-0.814	-0.855	41.157	7.250	7.250	0.000	0.000	0.000	0.000
140	A	147	GLY	0	-0.030	-0.012	44.481	-0.060	-0.060	0.000	0.000	0.000	0.000
141	A	148	SER	0	-0.080	-0.086	41.759	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	149	LEU	0	-0.074	-0.051	39.395	0.057	0.057	0.000	0.000	0.000	0.000
143	A	150	ALA	0	0.029	0.023	44.108	-0.099	-0.099	0.000	0.000	0.000	0.000
144	A	151	PRO	0	-0.008	-0.015	45.934	0.127	0.127	0.000	0.000	0.000	0.000
145	A	152	CYS	0	0.017	0.014	43.866	0.031	0.031	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.864	-0.923	44.779	6.834	6.834	0.000	0.000	0.000	0.000
147	A	154	ALA	0	0.047	-0.002	40.549	0.077	0.077	0.000	0.000	0.000	0.000
148	A	155	ARG	1	0.983	1.006	39.662	-7.096	-7.096	0.000	0.000	0.000	0.000
149	A	156	HIS	0	0.021	0.007	39.839	0.221	0.221	0.000	0.000	0.000	0.000
150	A	157	MET	0	0.039	0.018	40.175	0.115	0.115	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.013	0.013	36.009	0.125	0.125	0.000	0.000	0.000	0.000
152	A	159	SER	0	0.005	0.002	36.383	0.262	0.262	0.000	0.000	0.000	0.000
153	A	160	ALA	0	-0.043	-0.012	37.433	0.100	0.100	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.024	-0.002	36.561	0.055	0.055	0.000	0.000	0.000	0.000
155	A	162	TYR	0	0.053	0.014	28.830	0.248	0.248	0.000	0.000	0.000	0.000
156	A	163	GLN	0	-0.048	-0.024	33.592	0.222	0.222	0.000	0.000	0.000	0.000
157	A	164	LEU	0	-0.017	0.006	35.781	0.076	0.076	0.000	0.000	0.000	0.000
158	A	165	TRP	0	0.032	0.012	31.832	0.109	0.109	0.000	0.000	0.000	0.000
159	A	166	LEU	0	-0.007	-0.011	29.360	0.222	0.222	0.000	0.000	0.000	0.000
160	A	167	GLY	0	-0.005	0.002	32.128	0.126	0.126	0.000	0.000	0.000	0.000
161	A	168	ALA	0	0.034	0.017	34.192	-0.040	-0.040	0.000	0.000	0.000	0.000
162	A	169	SER	0	-0.011	0.001	28.991	0.228	0.228	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.022	-0.019	30.923	0.159	0.159	0.000	0.000	0.000	0.000
164	A	171	LEU	0	0.019	-0.002	32.166	0.018	0.018	0.000	0.000	0.000	0.000
165	A	172	SER	0	-0.016	-0.027	31.447	-0.138	-0.138	0.000	0.000	0.000	0.000
166	A	173	LYS	1	0.789	0.894	25.739	-11.053	-11.053	0.000	0.000	0.000	0.000
167	A	174	LEU	0	-0.062	-0.009	30.843	0.012	0.012	0.000	0.000	0.000	0.000
168	A	175	HIS	0	0.008	-0.013	33.949	-0.047	-0.047	0.000	0.000	0.000	0.000
169	A	176	ARG	1	0.938	0.993	31.014	-9.497	-9.497	0.000	0.000	0.000	0.000
170	A	177	SER	0	0.020	0.011	32.893	-0.049	-0.049	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.065	0.023	33.547	0.180	0.180	0.000	0.000	0.000	0.000
172	A	179	GLY	0	0.044	0.033	34.507	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	180	PRO	0	-0.017	-0.025	35.590	-0.110	-0.110	0.000	0.000	0.000	0.000
174	A	181	LEU	0	0.018	0.014	30.571	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	182	GLU	-1	-0.917	-0.957	34.815	7.842	7.842	0.000	0.000	0.000	0.000
176	A	183	THR	0	0.010	0.013	37.554	-0.209	-0.209	0.000	0.000	0.000	0.000
177	A	184	ALA	0	0.019	0.039	35.651	-0.149	-0.149	0.000	0.000	0.000	0.000
178	A	185	MET	0	-0.020	0.003	35.928	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	186	GLN	0	-0.022	-0.020	37.658	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	187	THR	0	-0.004	-0.024	40.755	-0.199	-0.199	0.000	0.000	0.000	0.000
181	A	188	THR	0	-0.015	-0.021	36.953	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	189	ARG	1	0.929	0.952	37.045	-7.817	-7.817	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.036	-0.006	41.981	-0.113	-0.113	0.000	0.000	0.000	0.000
184	A	191	LEU	0	-0.037	-0.012	41.878	-0.117	-0.117	0.000	0.000	0.000	0.000
185	A	192	LEU	0	-0.036	0.002	38.936	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.903	-0.947	42.670	6.927	6.927	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)