FMO DATABASE

FMODB ID: 1N8KZ

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1965725.514587
FMO2-HF: Nuclear repulsion	1890887.97017
FMO2-HF: Total energy	-74837.544417
FMO2-MP2: Total energy	-75050.737642

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.
-65.156	-60.49	0.069	-2.251	-2.484	0.011

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 : -0.847 / q_NPA : -0.915

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	0.886	0.944	3.310	-49.092	-45.589	0.051	-1.886	-1.668	0.011
4	A	10	GLN	0	0.000	-0.019	3.518	-6.776	-6.136	0.020	-0.184	-0.476	0.000
5	A	11	HIS	0	0.029	0.012	4.187	-5.379	-5.004	-0.001	-0.172	-0.202	0.000
6	A	12	LEU	0	-0.016	-0.004	6.179	-5.907	-5.907	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.010	-0.002	7.838	-3.625	-3.625	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.823	-0.910	7.749	26.566	26.566	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.061	-0.051	10.012	-2.853	-2.853	0.000	0.000	0.000	0.000
10	A	16	GLY	0	-0.006	-0.005	11.851	-1.816	-1.816	0.000	0.000	0.000	0.000
11	A	17	TYR	0	-0.031	-0.019	13.132	-1.634	-1.634	0.000	0.000	0.000	0.000
12	A	18	ARG	1	0.954	0.991	11.036	-23.351	-23.351	0.000	0.000	0.000	0.000
13	A	19	ILE	0	-0.008	-0.005	15.534	-1.057	-1.057	0.000	0.000	0.000	0.000
14	A	20	MET	0	-0.015	0.013	17.505	-0.994	-0.994	0.000	0.000	0.000	0.000
15	A	21	ALA	0	0.039	0.016	18.882	-0.886	-0.886	0.000	0.000	0.000	0.000
16	A	22	VAL	0	0.000	0.012	20.554	-0.835	-0.835	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.847	0.907	21.863	-14.286	-14.286	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.032	0.041	22.312	-0.558	-0.558	0.000	0.000	0.000	0.000
19	A	25	PHE	0	-0.069	-0.067	18.394	1.023	1.023	0.000	0.000	0.000	0.000
20	A	26	SER	0	-0.029	-0.046	22.263	0.470	0.470	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.003	0.006	25.356	0.089	0.089	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.027	0.000	19.700	0.108	0.108	0.000	0.000	0.000	0.000
23	A	29	GLY	0	0.022	0.015	22.055	0.137	0.137	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.008	-0.023	15.506	0.515	0.515	0.000	0.000	0.000	0.000
25	A	31	ASN	0	0.023	0.000	17.454	1.234	1.234	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.759	-0.860	18.605	14.660	14.660	0.000	0.000	0.000	0.000
27	A	33	ILE	0	0.008	0.023	13.684	0.670	0.670	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.038	-0.018	13.451	1.260	1.260	0.000	0.000	0.000	0.000
29	A	35	GLN	0	-0.026	-0.018	14.070	0.736	0.736	0.000	0.000	0.000	0.000
30	A	36	SER	0	-0.034	-0.027	15.729	-0.103	-0.103	0.000	0.000	0.000	0.000
31	A	37	ALA	0	-0.020	0.004	10.351	0.329	0.329	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.021	0.030	10.715	2.225	2.225	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.031	-0.014	8.284	1.916	1.916	0.000	0.000	0.000	0.000
34	A	40	PRO	0	0.031	0.005	10.182	-2.563	-2.563	0.000	0.000	0.000	0.000
35	A	41	LYS	1	0.963	0.977	11.933	-16.296	-16.296	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.006	-0.009	13.383	0.164	0.164	0.000	0.000	0.000	0.000
37	A	43	SER	0	0.040	0.009	7.865	-0.593	-0.593	0.000	0.000	0.000	0.000
38	A	44	PHE	0	0.039	0.025	8.718	2.911	2.911	0.000	0.000	0.000	0.000
39	A	45	TYR	0	0.014	-0.014	11.045	-0.072	-0.072	0.000	0.000	0.000	0.000
40	A	46	HIS	0	-0.050	0.000	8.030	-2.057	-2.057	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.025	-0.012	4.472	0.945	1.093	-0.001	-0.009	-0.138	0.000
42	A	48	PHE	0	-0.031	-0.013	8.583	-1.758	-1.758	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.939	0.963	12.678	-20.341	-20.341	0.000	0.000	0.000	0.000
44	A	50	SER	0	0.005	-0.006	16.135	-1.041	-1.041	0.000	0.000	0.000	0.000
45	A	51	LYS	1	0.881	0.941	16.570	-13.456	-13.456	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.745	-0.847	17.888	14.239	14.239	0.000	0.000	0.000	0.000
47	A	53	GLN	0	-0.023	-0.012	13.200	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	54	PHE	0	0.003	0.001	10.818	0.415	0.415	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.062	0.028	14.724	0.394	0.394	0.000	0.000	0.000	0.000
50	A	56	GLN	0	-0.005	-0.032	17.725	-0.554	-0.554	0.000	0.000	0.000	0.000
51	A	57	ALA	0	-0.009	0.001	12.291	-0.111	-0.111	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.012	0.000	12.708	0.353	0.353	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.008	-0.001	14.774	-0.369	-0.369	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.874	-0.919	15.209	18.502	18.502	0.000	0.000	0.000	0.000
55	A	61	ASP	-1	-0.788	-0.884	11.207	24.086	24.086	0.000	0.000	0.000	0.000
56	A	62	TYR	0	-0.023	0.003	14.099	-0.451	-0.451	0.000	0.000	0.000	0.000
57	A	63	PHE	0	0.019	0.002	16.579	-0.570	-0.570	0.000	0.000	0.000	0.000
58	A	64	ARG	1	0.748	0.849	12.237	-20.832	-20.832	0.000	0.000	0.000	0.000
59	A	65	VAL	0	-0.014	-0.003	14.083	-0.372	-0.372	0.000	0.000	0.000	0.000
60	A	66	TYR	0	-0.037	-0.034	17.249	-0.557	-0.557	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.008	-0.017	20.557	-0.605	-0.605	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.032	0.029	19.430	-0.484	-0.484	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.857	-0.912	21.021	11.785	11.785	0.000	0.000	0.000	0.000
64	A	70	MET	0	-0.007	-0.001	22.487	-0.631	-0.631	0.000	0.000	0.000	0.000
65	A	71	ASP	-1	-0.798	-0.854	24.387	11.006	11.006	0.000	0.000	0.000	0.000
66	A	72	GLN	0	-0.057	-0.002	22.769	-0.358	-0.358	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.788	0.883	24.895	-11.388	-11.388	0.000	0.000	0.000	0.000
68	A	74	PHE	0	-0.018	-0.030	28.199	-0.367	-0.367	0.000	0.000	0.000	0.000
69	A	75	SER	0	-0.039	-0.038	28.319	-0.292	-0.292	0.000	0.000	0.000	0.000
70	A	76	ALA	0	0.007	0.016	29.443	-0.178	-0.178	0.000	0.000	0.000	0.000
71	A	77	PRO	0	0.029	0.017	30.883	-0.313	-0.313	0.000	0.000	0.000	0.000
72	A	78	GLY	0	-0.040	-0.022	33.906	0.094	0.094	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.037	-0.002	32.191	-0.156	-0.156	0.000	0.000	0.000	0.000
74	A	80	ASN	0	-0.001	-0.009	36.249	0.108	0.108	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.038	0.012	36.808	0.225	0.225	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.814	0.878	36.842	-7.007	-7.007	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.841	-0.915	35.653	7.842	7.842	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.823	0.911	32.755	-8.295	-8.295	0.000	0.000	0.000	0.000
79	A	85	LEU	0	0.044	0.023	32.267	0.308	0.308	0.000	0.000	0.000	0.000
80	A	86	MET	0	-0.030	-0.018	33.285	0.219	0.219	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.016	-0.016	30.584	0.271	0.271	0.000	0.000	0.000	0.000
82	A	88	TYR	0	-0.006	0.015	26.313	0.475	0.475	0.000	0.000	0.000	0.000
83	A	89	TRP	0	0.043	0.002	29.337	0.293	0.293	0.000	0.000	0.000	0.000
84	A	90	GLN	0	-0.013	-0.017	31.378	-0.211	-0.211	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.881	0.946	22.903	-11.922	-11.922	0.000	0.000	0.000	0.000
86	A	92	TRP	0	-0.005	-0.003	26.435	0.419	0.419	0.000	0.000	0.000	0.000
87	A	93	LEU	0	0.000	-0.003	27.896	0.190	0.190	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.850	-0.909	27.806	9.902	9.902	0.000	0.000	0.000	0.000
89	A	95	ASN	0	-0.054	-0.040	22.667	0.799	0.799	0.000	0.000	0.000	0.000
90	A	96	ALA	0	-0.044	0.004	24.120	0.431	0.431	0.000	0.000	0.000	0.000
91	A	97	CYS	0	-0.002	0.006	23.992	0.049	0.049	0.000	0.000	0.000	0.000
92	A	98	PRO	0	-0.005	-0.004	26.828	0.248	0.248	0.000	0.000	0.000	0.000
93	A	99	PRO	0	0.025	0.000	28.928	0.058	0.058	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.791	-0.880	24.589	11.158	11.158	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.930	-0.969	18.521	15.865	15.865	0.000	0.000	0.000	0.000
96	A	103	GLN	0	-0.029	-0.007	22.775	-0.103	-0.103	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.992	0.975	17.863	-14.767	-14.767	0.000	0.000	0.000	0.000
98	A	105	CYS	0	0.005	0.035	20.794	0.410	0.410	0.000	0.000	0.000	0.000
99	A	106	LEU	0	0.062	0.014	17.949	-0.321	-0.321	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.052	0.039	22.554	-0.168	-0.168	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.003	0.005	25.890	-0.294	-0.294	0.000	0.000	0.000	0.000
102	A	109	LYS	1	0.752	0.879	23.045	-12.680	-12.680	0.000	0.000	0.000	0.000
103	A	110	LEU	0	0.013	-0.009	21.433	-0.170	-0.170	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.021	-0.033	25.983	-0.242	-0.242	0.000	0.000	0.000	0.000
105	A	112	ALA	0	-0.041	-0.014	29.355	-0.322	-0.322	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.769	-0.870	25.234	12.302	12.302	0.000	0.000	0.000	0.000
107	A	114	VAL	0	0.022	0.011	28.362	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	115	ALA	0	-0.028	-0.008	29.788	0.024	0.024	0.000	0.000	0.000	0.000
109	A	116	ASP	-1	-0.858	-0.890	29.495	10.456	10.456	0.000	0.000	0.000	0.000
110	A	117	LEU	0	-0.062	-0.018	24.524	0.532	0.532	0.000	0.000	0.000	0.000
111	A	118	SER	0	-0.024	-0.047	24.298	-0.398	-0.398	0.000	0.000	0.000	0.000
112	A	119	GLU	-1	-0.795	-0.893	26.903	10.008	10.008	0.000	0.000	0.000	0.000
113	A	120	SER	0	-0.031	-0.014	23.642	-0.228	-0.228	0.000	0.000	0.000	0.000
114	A	121	MET	0	0.026	0.041	20.500	0.252	0.252	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.803	0.890	24.190	-10.160	-10.160	0.000	0.000	0.000	0.000
116	A	123	ILE	0	0.004	-0.003	26.913	-0.148	-0.148	0.000	0.000	0.000	0.000
117	A	124	THR	0	0.007	-0.008	20.917	0.104	0.104	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.025	-0.008	23.830	0.132	0.132	0.000	0.000	0.000	0.000
119	A	126	ARG	1	0.740	0.852	25.249	-10.045	-10.045	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-0.803	-0.895	26.462	10.390	10.390	0.000	0.000	0.000	0.000
121	A	128	GLY	0	-0.002	-0.002	24.327	-0.065	-0.065	0.000	0.000	0.000	0.000
122	A	129	SER	0	0.000	0.000	25.176	-0.102	-0.102	0.000	0.000	0.000	0.000
123	A	130	ASP	-1	-0.813	-0.900	27.893	9.289	9.289	0.000	0.000	0.000	0.000
124	A	131	GLY	0	-0.008	0.003	27.258	-0.241	-0.241	0.000	0.000	0.000	0.000
125	A	132	ILE	0	-0.026	-0.016	25.034	0.077	0.077	0.000	0.000	0.000	0.000
126	A	133	ILE	0	-0.009	-0.002	28.479	-0.246	-0.246	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.881	-0.949	31.773	8.350	8.350	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.770	0.848	25.604	-11.285	-11.285	0.000	0.000	0.000	0.000
129	A	136	LEU	0	-0.011	0.005	31.376	-0.191	-0.191	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.022	-0.006	33.601	-0.287	-0.287	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.005	0.002	35.028	-0.241	-0.241	0.000	0.000	0.000	0.000
132	A	139	CYS	0	-0.044	-0.016	33.638	-0.147	-0.147	0.000	0.000	0.000	0.000
133	A	140	LEU	0	0.004	-0.013	35.745	-0.191	-0.191	0.000	0.000	0.000	0.000
134	A	141	GLY	0	-0.067	-0.035	38.868	-0.227	-0.227	0.000	0.000	0.000	0.000
135	A	142	GLN	0	0.072	0.041	34.862	-0.178	-0.178	0.000	0.000	0.000	0.000
136	A	143	GLY	0	0.042	0.008	39.776	-0.101	-0.101	0.000	0.000	0.000	0.000
137	A	144	ARG	1	0.804	0.906	41.329	-7.134	-7.134	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.935	-0.961	42.237	6.965	6.965	0.000	0.000	0.000	0.000
139	A	146	ASP	-1	-0.823	-0.894	40.657	7.305	7.305	0.000	0.000	0.000	0.000
140	A	147	GLY	0	-0.013	0.001	44.000	-0.083	-0.083	0.000	0.000	0.000	0.000
141	A	148	SER	0	-0.067	-0.054	41.619	-0.080	-0.080	0.000	0.000	0.000	0.000
142	A	149	LEU	0	-0.052	-0.039	39.225	0.071	0.071	0.000	0.000	0.000	0.000
143	A	150	ALA	0	0.035	0.028	43.936	-0.107	-0.107	0.000	0.000	0.000	0.000
144	A	151	PRO	0	-0.003	-0.011	45.770	0.125	0.125	0.000	0.000	0.000	0.000
145	A	152	CYS	0	-0.010	0.003	43.982	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.824	-0.911	43.945	7.098	7.098	0.000	0.000	0.000	0.000
147	A	154	ALA	0	0.031	0.012	39.908	0.073	0.073	0.000	0.000	0.000	0.000
148	A	155	ARG	1	0.977	0.989	39.408	-7.267	-7.267	0.000	0.000	0.000	0.000
149	A	156	HIS	0	0.013	0.014	39.644	0.256	0.256	0.000	0.000	0.000	0.000
150	A	157	MET	0	-0.002	0.010	40.132	0.144	0.144	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.010	0.008	35.736	0.119	0.119	0.000	0.000	0.000	0.000
152	A	159	SER	0	-0.011	-0.015	35.998	0.289	0.289	0.000	0.000	0.000	0.000
153	A	160	ALA	0	0.001	0.004	36.936	0.141	0.141	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.005	0.004	36.394	0.059	0.059	0.000	0.000	0.000	0.000
155	A	162	TYR	0	0.047	-0.006	28.862	0.254	0.254	0.000	0.000	0.000	0.000
156	A	163	GLN	0	-0.028	-0.026	33.345	0.189	0.189	0.000	0.000	0.000	0.000
157	A	164	LEU	0	-0.023	0.006	35.590	0.072	0.072	0.000	0.000	0.000	0.000
158	A	165	TRP	0	0.036	0.000	31.570	0.126	0.126	0.000	0.000	0.000	0.000
159	A	166	LEU	0	-0.004	0.014	29.552	0.281	0.281	0.000	0.000	0.000	0.000
160	A	167	GLY	0	-0.001	0.004	32.046	0.139	0.139	0.000	0.000	0.000	0.000
161	A	168	ALA	0	0.005	-0.002	34.322	0.004	0.004	0.000	0.000	0.000	0.000
162	A	169	SER	0	-0.007	-0.019	29.028	0.185	0.185	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.025	-0.011	30.870	0.182	0.182	0.000	0.000	0.000	0.000
164	A	171	LEU	0	0.011	0.002	32.055	0.015	0.015	0.000	0.000	0.000	0.000
165	A	172	SER	0	-0.005	-0.029	31.849	-0.119	-0.119	0.000	0.000	0.000	0.000
166	A	173	LYS	1	0.730	0.856	25.594	-11.245	-11.245	0.000	0.000	0.000	0.000
167	A	174	LEU	0	-0.041	-0.007	30.814	0.004	0.004	0.000	0.000	0.000	0.000
168	A	175	HIS	0	-0.009	-0.014	33.879	-0.071	-0.071	0.000	0.000	0.000	0.000
169	A	176	ARG	1	0.845	0.927	29.487	-10.187	-10.187	0.000	0.000	0.000	0.000
170	A	177	SER	0	0.027	0.022	32.975	0.017	0.017	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.046	0.024	33.430	0.135	0.135	0.000	0.000	0.000	0.000
172	A	179	GLY	0	0.080	0.054	34.525	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	180	PRO	0	-0.033	-0.015	35.541	-0.147	-0.147	0.000	0.000	0.000	0.000
174	A	181	LEU	0	0.017	0.012	30.570	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	182	GLU	-1	-0.898	-0.950	34.814	8.073	8.073	0.000	0.000	0.000	0.000
176	A	183	THR	0	0.005	-0.009	37.337	-0.212	-0.212	0.000	0.000	0.000	0.000
177	A	184	ALA	0	0.012	0.016	35.735	-0.162	-0.162	0.000	0.000	0.000	0.000
178	A	185	MET	0	-0.008	0.016	35.472	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	186	GLN	0	-0.018	-0.011	37.447	-0.041	-0.041	0.000	0.000	0.000	0.000
180	A	187	THR	0	-0.002	-0.009	40.524	-0.201	-0.201	0.000	0.000	0.000	0.000
181	A	188	THR	0	0.015	-0.017	36.696	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	189	ARG	1	0.861	0.919	36.236	-8.035	-8.035	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.034	-0.009	41.840	-0.191	-0.191	0.000	0.000	0.000	0.000
184	A	191	LEU	0	-0.058	-0.025	41.976	-0.135	-0.135	0.000	0.000	0.000	0.000
185	A	192	LEU	0	-0.026	-0.005	38.464	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.831	-0.872	41.927	7.056	7.056	0.000	0.000	0.000	0.000

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