FMO DATABASE

FMODB ID: ZNNVN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1842120.608194
FMO2-HF: Nuclear repulsion	1773080.715662
FMO2-HF: Total energy	-69039.892532
FMO2-MP2: Total energy	-69239.264972

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.
-17.927	-15.65	6.917	-3.97	-5.226	0.027

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 : 0.010 / q_NPA : -0.006

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	0.018	0.022	3.300	-1.199	0.638	0.005	-0.836	-1.007	0.000
4	A	13	ARG	1	0.828	0.905	1.933	-17.702	-17.280	6.913	-3.117	-4.219	0.027
5	A	14	THR	0	0.046	0.017	5.404	0.385	0.385	0.000	0.000	0.000	0.000
6	A	15	TYR	0	-0.049	-0.030	7.955	0.022	0.022	0.000	0.000	0.000	0.000
7	A	16	GLN	0	-0.023	-0.020	10.523	0.000	0.000	0.000	0.000	0.000	0.000
8	A	17	GLY	0	0.017	0.019	12.777	0.010	0.010	0.000	0.000	0.000	0.000
9	A	18	ILE	0	0.014	0.025	13.707	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	19	SER	0	-0.003	-0.034	10.072	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	20	PRO	0	-0.027	-0.001	8.763	0.032	0.032	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.863	0.932	11.497	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.007	-0.012	9.507	0.027	0.027	0.000	0.000	0.000	0.000
14	A	23	GLY	0	0.021	0.023	13.953	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.879	-0.957	16.430	0.059	0.059	0.000	0.000	0.000	0.000
16	A	25	ARG	1	0.736	0.825	17.771	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	26	VAL	0	0.014	0.033	13.103	0.011	0.011	0.000	0.000	0.000	0.000
18	A	27	PHE	0	-0.018	-0.009	12.193	0.024	0.024	0.000	0.000	0.000	0.000
19	A	28	VAL	0	0.025	-0.005	7.946	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	29	ASP	-1	-0.754	-0.857	8.535	0.507	0.507	0.000	0.000	0.000	0.000
21	A	30	ARG	1	0.874	0.953	5.111	-0.117	-0.117	0.000	0.000	0.000	0.000
22	A	31	SER	0	-0.079	-0.058	4.410	-0.510	-0.492	-0.001	-0.017	0.000	0.000
23	A	32	SER	0	-0.076	-0.037	6.964	0.124	0.124	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.021	-0.038	5.428	0.198	0.198	0.000	0.000	0.000	0.000
25	A	34	ILE	0	0.021	0.018	6.928	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	35	ILE	0	-0.044	-0.038	6.756	-0.216	-0.216	0.000	0.000	0.000	0.000
27	A	36	GLY	0	0.015	0.011	8.725	0.053	0.053	0.000	0.000	0.000	0.000
28	A	37	ASP	-1	-0.900	-0.952	11.367	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	38	VAL	0	-0.002	-0.010	12.458	0.032	0.032	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.838	-0.902	14.172	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	40	LEU	0	-0.004	-0.006	12.776	0.020	0.020	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.030	0.017	16.629	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.770	-0.893	18.693	0.062	0.062	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.825	-0.879	19.576	0.077	0.077	0.000	0.000	0.000	0.000
35	A	44	CYS	0	-0.028	0.008	17.162	0.012	0.012	0.000	0.000	0.000	0.000
36	A	45	SER	0	-0.015	-0.008	15.492	0.013	0.013	0.000	0.000	0.000	0.000
37	A	46	VAL	0	0.002	-0.004	11.685	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	47	TRP	0	0.000	0.000	12.272	0.032	0.032	0.000	0.000	0.000	0.000
39	A	48	PRO	0	0.032	0.012	10.848	0.045	0.045	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.017	-0.015	9.829	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	50	ALA	0	-0.031	0.020	11.307	0.020	0.020	0.000	0.000	0.000	0.000
42	A	51	VAL	0	-0.031	-0.027	10.191	0.103	0.103	0.000	0.000	0.000	0.000
43	A	52	ILE	0	0.004	0.000	10.991	-0.078	-0.078	0.000	0.000	0.000	0.000
44	A	53	ARG	1	0.850	0.919	11.218	-0.393	-0.393	0.000	0.000	0.000	0.000
45	A	54	GLY	0	0.078	0.048	12.538	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	55	ASP	-1	-0.758	-0.879	12.779	0.246	0.246	0.000	0.000	0.000	0.000
47	A	56	MET	0	-0.051	-0.028	14.484	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	57	HIS	0	-0.005	-0.020	17.820	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	58	HIS	0	0.038	0.040	17.606	0.014	0.014	0.000	0.000	0.000	0.000
50	A	59	ILE	0	0.001	-0.012	15.137	0.013	0.013	0.000	0.000	0.000	0.000
51	A	60	ARG	1	0.868	0.929	17.889	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	61	ILE	0	-0.002	-0.001	16.510	0.008	0.008	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.046	0.029	19.765	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	63	ALA	0	-0.003	-0.015	20.825	0.010	0.010	0.000	0.000	0.000	0.000
55	A	64	ARG	1	0.701	0.792	21.850	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	65	THR	0	-0.024	0.002	20.148	0.000	0.000	0.000	0.000	0.000	0.000
57	A	66	SER	0	-0.038	-0.011	18.937	0.008	0.008	0.000	0.000	0.000	0.000
58	A	67	VAL	0	0.025	0.003	15.682	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	68	GLN	0	0.018	-0.005	15.844	0.020	0.020	0.000	0.000	0.000	0.000
60	A	69	ASP	-1	-0.770	-0.878	15.072	0.209	0.209	0.000	0.000	0.000	0.000
61	A	70	GLY	0	-0.016	-0.013	14.456	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	71	SER	0	-0.071	-0.037	15.702	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	72	VAL	0	-0.035	-0.019	15.059	0.047	0.047	0.000	0.000	0.000	0.000
64	A	73	LEU	0	0.005	0.009	15.597	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	74	HIS	0	-0.052	-0.029	15.262	0.026	0.026	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.005	0.012	17.360	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	76	THR	0	-0.067	-0.060	19.958	0.019	0.019	0.000	0.000	0.000	0.000
68	A	77	HIS	0	0.027	0.014	21.491	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	78	ALA	0	0.009	0.012	22.839	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	79	SER	0	-0.028	-0.033	26.159	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.885	-0.947	28.708	0.051	0.051	0.000	0.000	0.000	0.000
72	A	81	TYR	0	-0.049	-0.023	29.581	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	82	ASN	0	-0.022	-0.011	27.607	0.001	0.001	0.000	0.000	0.000	0.000
74	A	83	PRO	0	0.050	0.027	28.793	0.001	0.001	0.000	0.000	0.000	0.000
75	A	84	GLY	0	0.002	0.011	28.775	0.000	0.000	0.000	0.000	0.000	0.000
76	A	85	GLY	0	0.004	0.002	25.304	0.001	0.001	0.000	0.000	0.000	0.000
77	A	86	TYR	0	-0.067	-0.026	24.377	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	87	PRO	0	0.031	0.022	21.519	0.014	0.014	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.034	-0.015	18.558	0.004	0.004	0.000	0.000	0.000	0.000
80	A	89	ILE	0	-0.048	-0.018	20.867	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	90	ILE	0	0.003	-0.008	20.081	0.002	0.002	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.063	0.040	23.159	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.755	-0.867	24.012	0.069	0.069	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.865	-0.915	25.358	0.061	0.061	0.000	0.000	0.000	0.000
85	A	94	VAL	0	-0.029	-0.007	23.770	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	95	THR	0	-0.022	-0.011	23.433	0.005	0.005	0.000	0.000	0.000	0.000
87	A	96	ILE	0	-0.016	-0.001	20.357	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	97	GLY	0	0.022	0.010	20.837	0.010	0.010	0.000	0.000	0.000	0.000
89	A	98	HIS	0	-0.040	-0.049	19.307	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	99	GLN	0	-0.016	-0.010	18.936	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	100	ALA	0	0.015	0.037	20.154	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	101	MET	0	-0.030	-0.010	19.196	0.031	0.031	0.000	0.000	0.000	0.000
93	A	102	LEU	0	-0.002	-0.005	20.419	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	103	HIS	1	0.786	0.853	19.837	-0.152	-0.152	0.000	0.000	0.000	0.000
95	A	104	GLY	0	0.038	0.031	21.753	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	105	CYS	0	-0.015	0.011	23.618	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	106	THR	0	0.001	-0.007	24.774	0.000	0.000	0.000	0.000	0.000	0.000
98	A	107	ILE	0	-0.041	-0.028	24.188	0.000	0.000	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.035	0.026	26.935	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	109	ASN	0	-0.030	-0.047	27.830	0.007	0.007	0.000	0.000	0.000	0.000
101	A	110	ARG	1	0.760	0.853	28.700	-0.055	-0.055	0.000	0.000	0.000	0.000
102	A	111	VAL	0	0.006	0.017	27.903	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.041	-0.013	27.530	0.005	0.005	0.000	0.000	0.000	0.000
104	A	113	ILE	0	0.031	0.011	24.679	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	114	GLY	0	0.037	0.025	25.186	0.008	0.008	0.000	0.000	0.000	0.000
106	A	115	MET	0	0.019	0.012	23.981	0.007	0.007	0.000	0.000	0.000	0.000
107	A	116	LYS	1	0.884	0.926	22.931	-0.173	-0.173	0.000	0.000	0.000	0.000
108	A	117	SER	0	-0.053	-0.012	24.676	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	118	MET	0	-0.012	-0.011	24.592	0.017	0.017	0.000	0.000	0.000	0.000
110	A	119	ILE	0	-0.027	-0.022	25.083	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	120	MET	0	0.003	0.009	25.109	0.013	0.013	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.701	-0.810	25.050	0.121	0.121	0.000	0.000	0.000	0.000
113	A	122	GLY	0	0.044	0.011	27.194	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	123	ALA	0	-0.082	-0.016	28.870	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	124	ILE	0	0.012	-0.005	29.214	0.002	0.002	0.000	0.000	0.000	0.000
116	A	125	VAL	0	-0.018	-0.006	29.062	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.799	-0.900	30.709	0.050	0.050	0.000	0.000	0.000	0.000
118	A	127	ASP	-1	-0.689	-0.840	32.064	0.057	0.057	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.789	-0.853	32.676	0.043	0.043	0.000	0.000	0.000	0.000
120	A	129	VAL	0	-0.027	0.007	32.322	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	130	ILE	0	-0.007	-0.010	31.803	0.004	0.004	0.000	0.000	0.000	0.000
122	A	131	VAL	0	0.004	0.008	29.354	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	132	ALA	0	-0.001	-0.011	30.107	0.004	0.004	0.000	0.000	0.000	0.000
124	A	133	ALA	0	0.034	0.002	28.563	0.005	0.005	0.000	0.000	0.000	0.000
125	A	134	GLY	0	-0.037	-0.006	28.139	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	135	ALA	0	-0.073	-0.023	29.370	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	136	THR	0	0.007	-0.005	29.305	0.009	0.009	0.000	0.000	0.000	0.000
128	A	137	VAL	0	-0.017	-0.010	29.721	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	138	SER	0	0.036	-0.002	30.091	0.006	0.006	0.000	0.000	0.000	0.000
130	A	139	PRO	0	0.068	0.023	30.261	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	140	GLY	0	-0.017	0.008	31.296	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	141	LYS	1	0.817	0.915	32.984	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	142	VAL	0	0.069	0.043	33.119	0.003	0.003	0.000	0.000	0.000	0.000
134	A	143	LEU	0	-0.124	-0.057	32.283	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.763	-0.870	35.400	0.044	0.044	0.000	0.000	0.000	0.000
136	A	145	SER	0	-0.005	-0.033	36.358	0.001	0.001	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.027	0.022	36.838	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	147	PHE	0	-0.038	-0.024	37.531	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	148	VAL	0	0.014	0.008	35.705	0.004	0.004	0.000	0.000	0.000	0.000
140	A	149	TYR	0	-0.017	-0.023	34.440	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	150	MET	0	0.025	0.012	34.474	0.004	0.004	0.000	0.000	0.000	0.000
142	A	151	GLY	0	0.009	0.005	34.467	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	152	THR	0	0.005	0.024	32.162	0.004	0.004	0.000	0.000	0.000	0.000
144	A	153	PRO	0	0.038	0.012	34.575	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	154	ALA	0	-0.021	-0.014	33.269	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.875	0.945	35.388	-0.061	-0.061	0.000	0.000	0.000	0.000
147	A	156	LYS	1	0.837	0.902	38.376	-0.043	-0.043	0.000	0.000	0.000	0.000
148	A	157	VAL	0	-0.073	-0.040	39.582	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	158	ARG	1	0.805	0.866	38.143	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	159	PRO	0	0.069	0.038	40.605	0.003	0.003	0.000	0.000	0.000	0.000
151	A	160	ILE	0	-0.070	-0.028	36.216	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	THR	0	-0.005	-0.032	39.419	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.864	-0.945	39.485	0.039	0.039	0.000	0.000	0.000	0.000
154	A	163	LYS	1	0.964	0.987	37.502	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	164	GLU	-1	-0.745	-0.806	35.550	0.054	0.054	0.000	0.000	0.000	0.000
156	A	165	ARG	1	0.899	0.939	34.711	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	166	SER	0	-0.068	-0.046	35.223	0.001	0.001	0.000	0.000	0.000	0.000
158	A	167	PHE	0	-0.019	-0.021	29.488	0.001	0.001	0.000	0.000	0.000	0.000
159	A	168	PHE	0	0.032	0.044	30.112	0.004	0.004	0.000	0.000	0.000	0.000
160	A	169	THR	0	0.073	0.033	29.056	0.004	0.004	0.000	0.000	0.000	0.000
161	A	170	TYR	0	-0.032	-0.006	29.618	0.001	0.001	0.000	0.000	0.000	0.000
162	A	171	GLY	0	-0.002	-0.003	27.910	0.002	0.002	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.055	0.035	24.867	0.006	0.006	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.054	0.020	24.673	0.004	0.004	0.000	0.000	0.000	0.000
165	A	174	ASN	0	-0.078	-0.050	25.485	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	175	TYR	0	0.036	0.009	19.190	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	176	VAL	0	0.009	0.015	20.856	0.010	0.010	0.000	0.000	0.000	0.000
168	A	177	ARG	1	0.900	0.941	21.732	-0.060	-0.060	0.000	0.000	0.000	0.000
169	A	178	LEU	0	-0.068	-0.012	19.683	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.745	0.843	16.801	-0.104	-0.104	0.000	0.000	0.000	0.000
171	A	180	ASP	-1	-0.797	-0.881	17.217	0.113	0.113	0.000	0.000	0.000	0.000
172	A	181	LYS	1	0.915	0.954	19.234	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	182	HIS	0	0.040	0.019	14.665	0.008	0.008	0.000	0.000	0.000	0.000
174	A	183	LEU	0	-0.016	0.012	13.500	0.024	0.024	0.000	0.000	0.000	0.000
175	A	184	ALA	0	-0.060	-0.028	15.591	0.000	0.000	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.899	-0.936	15.923	0.054	0.054	0.000	0.000	0.000	0.000
177	A	186	GLY	0	-0.019	-0.002	13.309	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	187	TYR	0	-0.103	-0.089	10.959	0.043	0.043	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.792	-0.879	8.615	0.411	0.411	0.000	0.000	0.000	0.000
180	A	189	ARG	1	0.766	0.894	7.482	0.050	0.050	0.000	0.000	0.000	0.000

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