FMO DATABASE

FMODB ID: 436RN

Calculation Name: 1TC5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TC5

Chain ID: A

ChEMBL ID:

UniProt ID: P84066

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptHSide
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	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2001329.406971
FMO2-HF: Nuclear repulsion	1927407.200974
FMO2-HF: Total energy	-73922.205997
FMO2-MP2: Total energy	-74135.131537

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:8:HIS)

Summations of interaction energy for fragment #1(A:8:HIS)

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.
-11.92	-5.267	1.482	-3.295	-4.839	-0.012

Interaction energy analysis for fragmet #1(A:8:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.005

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	10	THR	0	-0.034	0.009	3.434	0.655	3.326	-0.006	-1.234	-1.431	0.004
4	A	11	ILE	0	0.010	0.003	5.345	0.339	0.453	-0.001	-0.009	-0.104	0.000
5	A	12	ARG	1	0.798	0.866	8.852	2.174	2.174	0.000	0.000	0.000	0.000
6	A	13	VAL	0	-0.002	-0.015	10.792	0.086	0.086	0.000	0.000	0.000	0.000
7	A	14	MET	0	-0.026	-0.008	14.146	0.042	0.042	0.000	0.000	0.000	0.000
8	A	15	LEU	0	-0.024	0.000	16.651	0.018	0.018	0.000	0.000	0.000	0.000
9	A	16	GLN	0	0.016	-0.004	19.559	0.002	0.002	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.040	0.014	23.170	0.003	0.003	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.035	0.009	26.276	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	19	ASP	-1	-0.819	-0.931	28.553	-0.085	-0.085	0.000	0.000	0.000	0.000
13	A	20	GLN	0	-0.007	-0.012	32.324	0.009	0.009	0.000	0.000	0.000	0.000
14	A	21	GLY	0	0.014	0.010	30.506	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	22	HIS	0	-0.005	-0.005	31.542	0.004	0.004	0.000	0.000	0.000	0.000
16	A	23	LEU	0	0.006	0.004	26.129	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	24	LEU	0	-0.059	-0.009	30.403	0.012	0.012	0.000	0.000	0.000	0.000
18	A	25	VAL	0	0.000	-0.006	29.093	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	26	ASN	0	0.064	0.041	31.001	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	27	ASN	0	0.011	0.004	30.149	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	28	VAL	0	-0.019	-0.010	32.987	0.000	0.000	0.000	0.000	0.000	0.000
22	A	29	ASP	-1	-0.906	-0.956	36.600	-0.183	-0.183	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.986	1.018	33.775	0.202	0.202	0.000	0.000	0.000	0.000
24	A	31	TYR	0	-0.025	-0.031	33.440	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	32	VAL	0	-0.008	0.007	30.287	0.017	0.017	0.000	0.000	0.000	0.000
26	A	33	ARG	1	0.834	0.904	32.528	0.127	0.127	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.020	0.001	29.982	0.003	0.003	0.000	0.000	0.000	0.000
28	A	35	GLY	0	0.010	0.006	32.004	0.000	0.000	0.000	0.000	0.000	0.000
29	A	36	ARG	1	0.893	0.947	31.241	0.053	0.053	0.000	0.000	0.000	0.000
30	A	37	GLY	0	0.043	0.009	28.392	0.009	0.009	0.000	0.000	0.000	0.000
31	A	38	VAL	0	-0.031	-0.009	21.676	0.001	0.001	0.000	0.000	0.000	0.000
32	A	39	MET	0	-0.005	0.017	23.516	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.016	-0.014	17.954	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	41	TYR	0	0.000	-0.004	18.536	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	42	ILE	0	0.015	0.008	13.618	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	43	ALA	0	-0.036	-0.008	12.624	0.031	0.031	0.000	0.000	0.000	0.000
37	A	44	PHE	0	0.047	0.021	10.066	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.017	-0.018	7.196	0.343	0.343	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.020	-0.021	5.518	-0.598	-0.598	0.000	0.000	0.000	0.000
40	A	47	ASP	-1	-0.813	-0.899	2.845	-14.410	-12.423	0.181	-1.188	-0.980	-0.012
41	A	48	ARG	1	0.807	0.888	5.527	3.208	3.208	0.000	0.000	0.000	0.000
42	A	49	ASP	-1	-0.865	-0.923	6.239	-0.599	-0.599	0.000	0.000	0.000	0.000
43	A	50	SER	0	-0.072	-0.017	2.454	0.147	0.812	1.099	-0.322	-1.441	0.000
44	A	51	DAL	0	0.040	0.006	2.700	-2.043	-1.224	0.200	-0.321	-0.698	-0.003
45	A	52	PRO	0	-0.012	-0.016	3.663	-1.955	-1.558	0.009	-0.221	-0.185	-0.001
46	A	53	ILE	0	-0.012	-0.013	5.932	0.295	0.295	0.000	0.000	0.000	0.000
47	A	54	THR	0	0.028	0.015	7.447	0.106	0.106	0.000	0.000	0.000	0.000
48	A	55	ASP	-1	-0.684	-0.832	9.962	-0.262	-0.262	0.000	0.000	0.000	0.000
49	A	56	GLU	-1	-0.821	-0.907	11.455	0.131	0.131	0.000	0.000	0.000	0.000
50	A	57	ALA	0	-0.011	0.002	6.903	0.073	0.073	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.005	-0.008	8.915	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	59	ARG	1	0.843	0.902	11.294	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	60	HIS	0	0.011	0.020	8.818	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	61	ALA	0	-0.006	-0.005	10.101	0.045	0.045	0.000	0.000	0.000	0.000
55	A	62	VAL	0	-0.025	-0.010	11.938	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	63	GLY	0	0.067	0.030	15.110	0.003	0.003	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.024	-0.002	11.813	0.015	0.015	0.000	0.000	0.000	0.000
58	A	65	LEU	0	-0.036	-0.005	15.227	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.007	-0.010	17.550	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	67	HIS	0	-0.035	-0.024	17.449	0.011	0.011	0.000	0.000	0.000	0.000
61	A	68	THR	0	-0.072	-0.046	16.863	0.055	0.055	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.798	0.882	19.365	-0.163	-0.163	0.000	0.000	0.000	0.000
63	A	70	ILE	0	-0.043	-0.012	18.515	0.011	0.011	0.000	0.000	0.000	0.000
64	A	71	PHE	0	0.000	-0.017	21.377	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	72	THR	0	0.027	0.010	25.257	0.011	0.011	0.000	0.000	0.000	0.000
66	A	73	HIS	0	0.012	0.014	26.914	0.017	0.017	0.000	0.000	0.000	0.000
67	A	74	PHE	0	0.006	-0.009	25.034	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	75	SER	0	-0.013	-0.023	31.152	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	76	PRO	0	-0.017	-0.006	34.278	0.007	0.007	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.824	-0.923	36.763	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	78	LYS	1	0.859	0.945	34.021	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	79	MET	0	0.000	0.012	37.586	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	80	ILE	0	0.007	-0.004	34.583	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	81	ASN	0	-0.029	-0.017	32.318	0.008	0.008	0.000	0.000	0.000	0.000
75	A	82	GLN	0	-0.011	-0.006	29.322	0.007	0.007	0.000	0.000	0.000	0.000
76	A	83	PRO	0	-0.020	-0.024	24.650	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	84	GLN	0	0.026	0.036	26.335	0.008	0.008	0.000	0.000	0.000	0.000
78	A	85	SER	0	-0.003	-0.003	22.842	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	86	LEU	0	0.045	0.003	22.045	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	87	GLU	-1	-0.908	-0.917	23.257	0.129	0.129	0.000	0.000	0.000	0.000
81	A	88	GLU	-1	-0.786	-0.866	25.216	0.086	0.086	0.000	0.000	0.000	0.000
82	A	89	CYS	0	-0.062	-0.017	27.896	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	90	PRO	0	0.083	0.026	28.537	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.826	-0.896	29.611	-0.049	-0.049	0.000	0.000	0.000	0.000
85	A	92	MET	0	-0.058	0.003	28.382	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	93	ASP	-1	-0.692	-0.816	28.737	-0.122	-0.122	0.000	0.000	0.000	0.000
87	A	94	ILE	0	-0.017	-0.010	22.198	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.009	0.009	25.136	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	96	ILE	0	0.000	0.003	19.559	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	97	VAL	0	0.017	-0.006	21.343	0.012	0.012	0.000	0.000	0.000	0.000
91	A	98	PRO	0	-0.019	0.011	18.671	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	99	GLN	0	-0.036	-0.037	17.727	0.060	0.060	0.000	0.000	0.000	0.000
93	A	100	ALA	0	0.072	0.026	15.280	-0.097	-0.097	0.000	0.000	0.000	0.000
94	A	101	SER	0	0.014	-0.002	15.050	-0.192	-0.192	0.000	0.000	0.000	0.000
95	A	102	LEU	0	0.052	0.026	14.267	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	103	GLY	0	0.005	0.006	12.041	-0.128	-0.128	0.000	0.000	0.000	0.000
97	A	104	GLY	0	-0.027	-0.011	12.793	-0.132	-0.132	0.000	0.000	0.000	0.000
98	A	105	LYS	1	0.884	0.942	10.058	2.353	2.353	0.000	0.000	0.000	0.000
99	A	106	VAL	0	0.040	0.018	16.157	0.057	0.057	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.966	0.989	18.713	0.626	0.626	0.000	0.000	0.000	0.000
101	A	108	GLY	0	-0.001	0.007	20.946	0.045	0.045	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.971	0.978	24.333	0.345	0.345	0.000	0.000	0.000	0.000
103	A	110	SER	0	-0.030	-0.014	23.603	0.013	0.013	0.000	0.000	0.000	0.000
104	A	111	VAL	0	0.035	0.014	18.836	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	112	GLN	0	-0.032	-0.005	14.194	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	113	PHE	0	0.071	0.012	15.450	-0.072	-0.072	0.000	0.000	0.000	0.000
107	A	114	HIS	0	0.031	0.013	13.182	-0.104	-0.104	0.000	0.000	0.000	0.000
108	A	115	GLN	0	0.021	0.010	9.214	-0.362	-0.362	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.034	0.005	9.753	-0.503	-0.503	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.014	0.009	9.190	0.079	0.079	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.025	0.006	11.829	0.223	0.223	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.928	0.942	14.826	0.521	0.521	0.000	0.000	0.000	0.000
113	A	120	ASP	-1	-0.826	-0.913	17.610	-0.562	-0.562	0.000	0.000	0.000	0.000
114	A	121	VAL	0	0.018	0.016	10.856	0.051	0.051	0.000	0.000	0.000	0.000
115	A	122	GLY	0	0.019	0.002	13.922	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	123	ALA	0	-0.020	-0.011	14.785	0.056	0.056	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.016	0.013	15.405	0.059	0.059	0.000	0.000	0.000	0.000
118	A	125	LEU	0	0.001	-0.001	10.121	0.040	0.040	0.000	0.000	0.000	0.000
119	A	126	TYR	0	-0.007	-0.029	14.249	0.055	0.055	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-0.893	-0.947	16.794	-0.278	-0.278	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.828	0.895	15.405	0.257	0.257	0.000	0.000	0.000	0.000
122	A	129	PHE	0	-0.003	-0.018	13.687	0.048	0.048	0.000	0.000	0.000	0.000
123	A	130	CYS	0	-0.023	-0.018	16.359	0.059	0.059	0.000	0.000	0.000	0.000
124	A	131	HIS	0	-0.066	-0.035	20.042	0.058	0.058	0.000	0.000	0.000	0.000
125	A	132	PHE	0	-0.029	-0.022	14.719	0.042	0.042	0.000	0.000	0.000	0.000
126	A	133	VAL	0	0.000	0.011	18.398	0.042	0.042	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.904	0.935	20.762	0.269	0.269	0.000	0.000	0.000	0.000
128	A	135	VAL	0	0.006	0.014	22.253	0.024	0.024	0.000	0.000	0.000	0.000
129	A	136	ALA	0	-0.038	-0.018	21.054	0.022	0.022	0.000	0.000	0.000	0.000
130	A	137	ARG	1	0.753	0.860	23.181	0.074	0.074	0.000	0.000	0.000	0.000
131	A	138	GLY	0	-0.004	0.015	26.011	0.003	0.003	0.000	0.000	0.000	0.000
132	A	139	VAL	0	-0.024	-0.014	27.245	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	140	ASP	-1	-0.770	-0.863	29.143	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	141	GLU	-1	-0.783	-0.900	25.217	-0.163	-0.163	0.000	0.000	0.000	0.000
135	A	142	SER	0	-0.072	-0.048	30.000	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	143	ARG	1	0.937	0.971	33.415	0.068	0.068	0.000	0.000	0.000	0.000
137	A	144	VAL	0	-0.024	0.010	29.488	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.851	-0.943	31.435	-0.195	-0.195	0.000	0.000	0.000	0.000
139	A	146	ALA	0	-0.001	-0.013	27.921	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	147	ASN	0	-0.123	-0.072	26.763	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.044	0.026	28.315	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	149	ALA	0	-0.032	-0.014	29.076	0.015	0.015	0.000	0.000	0.000	0.000
143	A	150	PRO	0	0.013	-0.005	32.653	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	151	ARG	1	0.820	0.913	31.593	0.126	0.126	0.000	0.000	0.000	0.000
145	A	152	SER	0	-0.028	-0.032	36.768	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.932	-0.977	39.894	-0.104	-0.104	0.000	0.000	0.000	0.000
147	A	154	GLY	0	0.013	0.010	40.935	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	155	ASP	-1	-0.901	-0.925	39.645	-0.079	-0.079	0.000	0.000	0.000	0.000
149	A	156	ALA	0	-0.084	-0.028	38.097	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	157	PRO	0	-0.021	-0.017	36.248	0.006	0.006	0.000	0.000	0.000	0.000
151	A	158	LYS	1	0.875	0.953	39.537	0.094	0.094	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.050	0.020	40.388	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	160	GLU	-1	-0.828	-0.910	40.254	-0.149	-0.149	0.000	0.000	0.000	0.000
154	A	161	GLY	0	0.004	0.005	41.892	0.008	0.008	0.000	0.000	0.000	0.000
155	A	162	TRP	0	0.007	-0.002	37.203	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	163	ILE	0	-0.046	-0.024	35.576	0.007	0.007	0.000	0.000	0.000	0.000
157	A	164	LYS	1	0.893	0.953	37.194	0.047	0.047	0.000	0.000	0.000	0.000
158	A	165	TYR	0	-0.018	0.001	32.872	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	166	ASN	0	-0.090	-0.070	33.098	0.014	0.014	0.000	0.000	0.000	0.000
160	A	167	SER	0	0.053	0.025	30.320	0.001	0.001	0.000	0.000	0.000	0.000
161	A	168	ARG	1	0.779	0.876	29.805	0.116	0.116	0.000	0.000	0.000	0.000
162	A	169	VAL	0	0.035	0.008	23.478	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	170	ILE	0	-0.038	-0.006	26.446	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	171	SER	0	0.020	0.011	23.140	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	172	GLY	0	0.036	0.022	24.156	0.021	0.021	0.000	0.000	0.000	0.000
166	A	173	THR	0	0.004	0.006	24.406	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	174	PHE	0	0.034	0.014	17.825	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	175	GLY	0	-0.026	-0.010	22.753	0.028	0.028	0.000	0.000	0.000	0.000
169	A	176	ASN	0	-0.062	-0.023	24.129	0.042	0.042	0.000	0.000	0.000	0.000
170	A	177	ARG	1	0.917	0.959	25.600	0.260	0.260	0.000	0.000	0.000	0.000
171	A	178	GLN	0	0.011	-0.013	23.603	0.042	0.042	0.000	0.000	0.000	0.000
172	A	179	GLY	0	-0.025	-0.009	27.056	0.001	0.001	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.012	-0.001	26.461	0.003	0.003	0.000	0.000	0.000	0.000
174	A	181	ARG	1	0.851	0.933	30.317	0.185	0.185	0.000	0.000	0.000	0.000
175	A	182	PHE	0	0.012	-0.007	26.776	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.901	-0.940	30.980	-0.143	-0.143	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.033	-0.057	28.735	0.004	0.004	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.868	-0.922	31.327	-0.096	-0.096	0.000	0.000	0.000	0.000
179	A	186	GLY	0	0.006	-0.010	29.955	0.009	0.009	0.000	0.000	0.000	0.000
180	A	187	PRO	0	-0.055	-0.014	25.519	0.004	0.004	0.000	0.000	0.000	0.000
181	A	188	PHE	0	0.044	0.023	23.891	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	189	THR	0	0.021	0.005	19.566	0.021	0.021	0.000	0.000	0.000	0.000
183	A	190	HIS	1	0.855	0.942	17.151	0.116	0.116	0.000	0.000	0.000	0.000
184	A	191	MET	0	-0.023	-0.007	10.728	-0.088	-0.088	0.000	0.000	0.000	0.000
185	A	192	PHE	0	0.007	0.005	11.651	0.110	0.110	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.753	-0.844	6.316	-2.268	-2.268	0.000	0.000	0.000	0.000
187	A	194	ILE	0	0.021	0.010	5.629	-0.109	-0.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:HIS)