FMO DATABASE

FMODB ID: 6GGYZ

Calculation Name: 3R1W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R1W

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-27

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1840041.962135
FMO2-HF: Nuclear repulsion	1771002.159119
FMO2-HF: Total energy	-69039.803017
FMO2-MP2: Total energy	-69239.166281

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:10:THR)

Summations of interaction energy for fragment #1(A:10:THR)

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.
-9.779	-4.565	0.903	-2.422	-3.697	0.005

Interaction energy analysis for fragmet #1(A:10:THR)

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 : -0.020

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	12	VAL	0	0.013	0.020	3.266	-2.300	-0.131	0.002	-0.974	-1.198	-0.001
4	A	13	ARG	1	0.851	0.916	2.508	-8.627	-5.575	0.903	-1.438	-2.518	0.006
5	A	14	THR	0	0.048	0.022	5.283	0.228	0.255	-0.001	-0.003	-0.023	0.000
6	A	15	TYR	0	-0.027	-0.011	8.191	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	16	GLN	0	-0.011	-0.014	10.615	0.021	0.021	0.000	0.000	0.000	0.000
8	A	17	GLY	0	0.010	0.005	12.738	0.009	0.009	0.000	0.000	0.000	0.000
9	A	18	ILE	0	0.026	0.031	13.472	0.001	0.001	0.000	0.000	0.000	0.000
10	A	19	SER	0	-0.026	-0.035	9.849	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	20	PRO	0	-0.010	0.006	8.349	0.014	0.014	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.829	0.917	11.250	-0.093	-0.093	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.018	-0.020	9.659	0.015	0.015	0.000	0.000	0.000	0.000
14	A	23	GLY	0	0.022	0.024	14.182	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.931	-0.980	16.663	0.149	0.149	0.000	0.000	0.000	0.000
16	A	25	ARG	1	0.772	0.850	17.634	-0.119	-0.119	0.000	0.000	0.000	0.000
17	A	26	VAL	0	0.014	0.026	13.322	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	27	PHE	0	-0.021	-0.001	12.056	0.039	0.039	0.000	0.000	0.000	0.000
19	A	28	VAL	0	0.016	0.000	8.100	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	29	ASP	-1	-0.754	-0.859	9.048	0.366	0.366	0.000	0.000	0.000	0.000
21	A	30	ARG	1	0.910	0.961	5.413	0.117	0.117	0.000	0.000	0.000	0.000
22	A	31	SER	0	-0.095	-0.077	4.895	-0.311	-0.345	-0.001	-0.007	0.042	0.000
23	A	32	SER	0	-0.084	-0.033	7.437	0.121	0.121	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.019	-0.030	5.360	0.158	0.158	0.000	0.000	0.000	0.000
25	A	34	ILE	0	0.008	0.010	6.638	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	35	ILE	0	-0.038	-0.029	6.678	-0.147	-0.147	0.000	0.000	0.000	0.000
27	A	36	GLY	0	0.023	0.002	8.745	0.028	0.028	0.000	0.000	0.000	0.000
28	A	37	ASP	-1	-0.889	-0.934	11.340	0.095	0.095	0.000	0.000	0.000	0.000
29	A	38	VAL	0	-0.020	-0.019	12.215	0.011	0.011	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.847	-0.910	13.717	0.105	0.105	0.000	0.000	0.000	0.000
31	A	40	LEU	0	-0.013	-0.013	12.819	0.004	0.004	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.052	0.021	16.417	0.000	0.000	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.789	-0.899	18.580	0.138	0.138	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.817	-0.890	19.605	0.121	0.121	0.000	0.000	0.000	0.000
35	A	44	CYS	0	-0.010	0.018	16.713	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	45	SER	0	-0.028	-0.015	15.610	0.012	0.012	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.010	-0.003	11.760	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	47	TRP	0	-0.024	-0.015	12.480	0.031	0.031	0.000	0.000	0.000	0.000
39	A	48	PRO	0	0.024	0.005	11.436	0.042	0.042	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.020	-0.014	10.164	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	50	ALA	0	-0.014	0.027	11.936	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	51	VAL	0	-0.027	-0.029	10.333	0.089	0.089	0.000	0.000	0.000	0.000
43	A	52	ILE	0	0.014	0.008	11.017	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	53	ARG	1	0.857	0.906	11.280	-0.303	-0.303	0.000	0.000	0.000	0.000
45	A	54	GLY	0	0.063	0.036	12.335	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	55	ASP	-1	-0.759	-0.862	12.702	0.220	0.220	0.000	0.000	0.000	0.000
47	A	56	MET	0	-0.090	-0.062	14.339	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	57	HIS	0	-0.002	-0.013	17.517	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	58	HIS	0	0.022	0.033	17.397	0.017	0.017	0.000	0.000	0.000	0.000
50	A	59	ILE	0	-0.016	-0.021	15.102	0.003	0.003	0.000	0.000	0.000	0.000
51	A	60	ARG	1	0.938	0.973	17.360	-0.096	-0.096	0.000	0.000	0.000	0.000
52	A	61	ILE	0	-0.003	-0.003	16.579	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.030	0.026	19.751	0.002	0.002	0.000	0.000	0.000	0.000
54	A	63	ALA	0	-0.015	-0.024	20.914	0.014	0.014	0.000	0.000	0.000	0.000
55	A	64	ARG	1	0.719	0.819	21.992	-0.101	-0.101	0.000	0.000	0.000	0.000
56	A	65	THR	0	0.010	0.007	20.159	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	66	SER	0	-0.030	-0.001	18.988	0.015	0.015	0.000	0.000	0.000	0.000
58	A	67	VAL	0	0.031	0.005	15.749	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	68	GLN	0	0.004	-0.015	16.262	0.019	0.019	0.000	0.000	0.000	0.000
60	A	69	ASP	-1	-0.770	-0.880	15.663	0.190	0.190	0.000	0.000	0.000	0.000
61	A	70	GLY	0	-0.004	0.001	15.150	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	71	SER	0	-0.065	-0.034	16.318	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	72	VAL	0	-0.025	-0.011	14.987	0.044	0.044	0.000	0.000	0.000	0.000
64	A	73	LEU	0	-0.017	-0.005	15.543	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	74	HIS	0	-0.042	-0.020	15.245	0.020	0.020	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.029	0.022	17.308	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	76	THR	0	-0.059	-0.064	20.056	0.011	0.011	0.000	0.000	0.000	0.000
68	A	77	HIS	0	-0.007	0.001	21.188	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	78	ALA	0	0.020	0.014	22.714	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	79	SER	0	-0.026	-0.029	25.992	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.872	-0.943	28.458	0.047	0.047	0.000	0.000	0.000	0.000
72	A	81	TYR	0	-0.070	-0.033	29.286	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	82	ASN	0	-0.012	-0.006	27.568	0.000	0.000	0.000	0.000	0.000	0.000
74	A	83	PRO	0	0.067	0.044	28.577	0.003	0.003	0.000	0.000	0.000	0.000
75	A	84	GLY	0	0.001	0.005	28.519	0.000	0.000	0.000	0.000	0.000	0.000
76	A	85	GLY	0	-0.004	-0.008	25.169	0.003	0.003	0.000	0.000	0.000	0.000
77	A	86	TYR	0	-0.071	-0.029	24.295	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	87	PRO	0	0.036	0.029	21.756	0.010	0.010	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.030	-0.014	18.666	0.000	0.000	0.000	0.000	0.000	0.000
80	A	89	ILE	0	-0.048	-0.019	20.959	0.003	0.003	0.000	0.000	0.000	0.000
81	A	90	ILE	0	0.002	-0.009	20.008	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.055	0.044	23.021	0.003	0.003	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.754	-0.873	23.921	0.108	0.108	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.869	-0.910	25.254	0.082	0.082	0.000	0.000	0.000	0.000
85	A	94	VAL	0	-0.027	-0.011	23.827	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	95	THR	0	-0.029	-0.009	23.519	0.007	0.007	0.000	0.000	0.000	0.000
87	A	96	ILE	0	-0.008	-0.003	20.257	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	97	GLY	0	0.020	0.009	21.230	0.010	0.010	0.000	0.000	0.000	0.000
89	A	98	HIS	0	-0.040	-0.049	19.952	0.000	0.000	0.000	0.000	0.000	0.000
90	A	99	GLN	0	-0.031	-0.016	19.523	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	100	ALA	0	0.006	0.034	20.525	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	101	MET	0	-0.007	0.000	19.140	0.024	0.024	0.000	0.000	0.000	0.000
93	A	102	LEU	0	-0.006	-0.007	20.423	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	103	HIS	1	0.773	0.854	19.863	-0.139	-0.139	0.000	0.000	0.000	0.000
95	A	104	GLY	0	0.061	0.042	21.671	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	105	CYS	0	-0.028	0.009	23.533	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	106	THR	0	0.010	-0.001	24.941	0.003	0.003	0.000	0.000	0.000	0.000
98	A	107	ILE	0	-0.048	-0.034	24.187	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.042	0.032	26.847	0.002	0.002	0.000	0.000	0.000	0.000
100	A	109	ASN	0	-0.036	-0.044	27.738	0.011	0.011	0.000	0.000	0.000	0.000
101	A	110	ARG	1	0.787	0.874	28.798	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	111	VAL	0	0.006	0.021	28.046	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.029	-0.005	27.682	0.006	0.006	0.000	0.000	0.000	0.000
104	A	113	ILE	0	0.024	0.002	24.884	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	114	GLY	0	0.029	0.023	25.840	0.006	0.006	0.000	0.000	0.000	0.000
106	A	115	MET	0	0.020	0.012	24.581	0.007	0.007	0.000	0.000	0.000	0.000
107	A	116	LYS	1	0.897	0.929	23.550	-0.142	-0.142	0.000	0.000	0.000	0.000
108	A	117	SER	0	-0.068	-0.021	25.190	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	118	MET	0	0.004	-0.006	24.872	0.014	0.014	0.000	0.000	0.000	0.000
110	A	119	ILE	0	-0.022	-0.018	25.214	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	120	MET	0	-0.014	-0.005	25.268	0.011	0.011	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.674	-0.795	24.757	0.114	0.114	0.000	0.000	0.000	0.000
113	A	122	GLY	0	0.019	-0.009	27.159	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	123	ALA	0	-0.090	-0.021	28.975	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	124	ILE	0	0.012	-0.008	29.322	0.004	0.004	0.000	0.000	0.000	0.000
116	A	125	VAL	0	-0.043	-0.021	29.259	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.818	-0.907	30.860	0.060	0.060	0.000	0.000	0.000	0.000
118	A	127	ASP	-1	-0.715	-0.861	32.271	0.074	0.074	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.783	-0.862	32.715	0.053	0.053	0.000	0.000	0.000	0.000
120	A	129	VAL	0	-0.025	0.008	32.650	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	130	ILE	0	-0.013	-0.010	32.046	0.004	0.004	0.000	0.000	0.000	0.000
122	A	131	VAL	0	-0.003	0.005	29.558	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	132	ALA	0	-0.002	-0.014	30.528	0.004	0.004	0.000	0.000	0.000	0.000
124	A	133	ALA	0	0.020	-0.005	29.191	0.004	0.004	0.000	0.000	0.000	0.000
125	A	134	GLY	0	-0.027	0.000	28.615	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	135	ALA	0	-0.071	-0.020	29.904	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	136	THR	0	0.015	0.002	29.507	0.008	0.008	0.000	0.000	0.000	0.000
128	A	137	VAL	0	-0.016	-0.011	29.958	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	138	SER	0	0.015	-0.010	30.324	0.005	0.005	0.000	0.000	0.000	0.000
130	A	139	PRO	0	0.067	0.023	30.162	0.000	0.000	0.000	0.000	0.000	0.000
131	A	140	GLY	0	-0.001	0.017	31.345	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	141	LYS	1	0.880	0.957	33.350	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	142	VAL	0	0.049	0.026	33.427	0.004	0.004	0.000	0.000	0.000	0.000
134	A	143	LEU	0	-0.120	-0.058	32.356	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.784	-0.886	35.682	0.048	0.048	0.000	0.000	0.000	0.000
136	A	145	SER	0	0.000	-0.039	36.645	0.000	0.000	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.019	0.016	37.150	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	147	PHE	0	-0.042	-0.024	37.928	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	148	VAL	0	0.013	0.008	35.953	0.004	0.004	0.000	0.000	0.000	0.000
140	A	149	TYR	0	0.009	0.004	34.588	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	150	MET	0	0.042	0.020	34.672	0.004	0.004	0.000	0.000	0.000	0.000
142	A	151	GLY	0	0.006	0.003	34.917	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	152	THR	0	-0.004	0.031	32.396	0.004	0.004	0.000	0.000	0.000	0.000
144	A	153	PRO	0	0.039	0.006	34.887	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	154	ALA	0	-0.030	-0.014	33.729	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.865	0.922	35.834	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	156	LYS	1	0.836	0.904	38.876	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	157	VAL	0	-0.073	-0.042	39.964	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	158	ARG	1	0.814	0.870	38.392	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	159	PRO	0	0.052	0.035	40.904	0.003	0.003	0.000	0.000	0.000	0.000
151	A	160	ILE	0	-0.071	-0.035	36.566	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	THR	0	0.012	-0.020	39.788	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.876	-0.948	39.883	0.044	0.044	0.000	0.000	0.000	0.000
154	A	163	LYS	1	0.976	0.984	38.131	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	164	GLU	-1	-0.740	-0.805	36.163	0.058	0.058	0.000	0.000	0.000	0.000
156	A	165	ARG	1	0.898	0.943	35.199	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	166	SER	0	-0.072	-0.043	35.372	0.002	0.002	0.000	0.000	0.000	0.000
158	A	167	PHE	0	-0.001	-0.015	29.549	0.002	0.002	0.000	0.000	0.000	0.000
159	A	168	PHE	0	0.041	0.051	30.653	0.004	0.004	0.000	0.000	0.000	0.000
160	A	169	THR	0	0.054	0.026	29.504	0.004	0.004	0.000	0.000	0.000	0.000
161	A	170	TYR	0	-0.033	-0.013	29.968	0.003	0.003	0.000	0.000	0.000	0.000
162	A	171	GLY	0	-0.013	-0.010	28.593	0.002	0.002	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.053	0.035	25.383	0.006	0.006	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.050	0.020	25.033	0.006	0.006	0.000	0.000	0.000	0.000
165	A	174	ASN	0	-0.073	-0.055	26.091	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	175	TYR	0	0.034	0.007	19.826	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	176	VAL	0	0.016	0.029	21.303	0.011	0.011	0.000	0.000	0.000	0.000
168	A	177	ARG	1	0.931	0.960	21.911	-0.071	-0.071	0.000	0.000	0.000	0.000
169	A	178	LEU	0	-0.063	-0.020	20.372	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.757	0.849	17.057	-0.160	-0.160	0.000	0.000	0.000	0.000
171	A	180	ASP	-1	-0.815	-0.887	17.543	0.154	0.154	0.000	0.000	0.000	0.000
172	A	181	LYS	1	0.905	0.949	19.487	-0.074	-0.074	0.000	0.000	0.000	0.000
173	A	182	HIS	0	0.040	0.015	15.160	0.000	0.000	0.000	0.000	0.000	0.000
174	A	183	LEU	0	-0.017	-0.002	13.609	0.008	0.008	0.000	0.000	0.000	0.000
175	A	184	ALA	0	-0.057	-0.027	15.669	0.000	0.000	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.899	-0.917	16.188	0.026	0.026	0.000	0.000	0.000	0.000
177	A	186	GLY	0	-0.046	-0.020	13.498	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	187	TYR	0	-0.123	-0.097	11.329	0.005	0.005	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.788	-0.879	8.746	0.420	0.420	0.000	0.000	0.000	0.000
180	A	189	ARG	1	0.800	0.915	7.415	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:THR)