FMO DATABASE

FMODB ID: 2LLNR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1840459.090347
FMO2-HF: Nuclear repulsion	1771419.764064
FMO2-HF: Total energy	-69039.326283
FMO2-MP2: Total energy	-69238.681466

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.
-5.205	-1.181	0.364	-1.65	-2.736	-0.001

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 : -0.023

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	0.024	3.321	-2.316	-0.168	-0.001	-0.961	-1.186	0.000
4	A	13	ARG	1	0.866	0.924	2.656	-3.858	-1.981	0.367	-0.679	-1.565	-0.001
5	A	14	THR	0	0.056	0.030	5.259	0.244	0.270	-0.001	-0.003	-0.021	0.000
6	A	15	TYR	0	-0.030	-0.009	8.363	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	16	GLN	0	-0.008	-0.012	10.760	0.037	0.037	0.000	0.000	0.000	0.000
8	A	17	GLY	0	0.007	0.004	12.883	0.016	0.016	0.000	0.000	0.000	0.000
9	A	18	ILE	0	0.030	0.032	13.455	0.012	0.012	0.000	0.000	0.000	0.000
10	A	19	SER	0	-0.032	-0.043	9.893	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	20	PRO	0	-0.009	0.009	8.346	0.023	0.023	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.833	0.927	11.260	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.017	-0.023	9.741	0.008	0.008	0.000	0.000	0.000	0.000
14	A	23	GLY	0	0.034	0.032	14.222	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.931	-0.984	16.715	0.154	0.154	0.000	0.000	0.000	0.000
16	A	25	ARG	1	0.806	0.859	17.652	-0.120	-0.120	0.000	0.000	0.000	0.000
17	A	26	VAL	0	0.029	0.039	13.218	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	27	PHE	0	-0.024	-0.002	11.972	0.042	0.042	0.000	0.000	0.000	0.000
19	A	28	VAL	0	0.018	0.003	8.004	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	29	ASP	-1	-0.778	-0.887	8.950	0.319	0.319	0.000	0.000	0.000	0.000
21	A	30	ARG	1	0.935	0.960	5.361	0.108	0.108	0.000	0.000	0.000	0.000
22	A	31	SER	0	-0.097	-0.056	4.830	-0.355	-0.382	-0.001	-0.007	0.036	0.000
23	A	32	SER	0	-0.073	-0.023	7.380	0.133	0.133	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.023	-0.030	5.377	0.104	0.104	0.000	0.000	0.000	0.000
25	A	34	ILE	0	0.010	0.010	6.642	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	35	ILE	0	-0.040	-0.027	6.759	-0.209	-0.209	0.000	0.000	0.000	0.000
27	A	36	GLY	0	0.016	-0.004	8.782	0.055	0.055	0.000	0.000	0.000	0.000
28	A	37	ASP	-1	-0.889	-0.936	11.332	0.061	0.061	0.000	0.000	0.000	0.000
29	A	38	VAL	0	-0.012	-0.014	12.170	0.013	0.013	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.856	-0.923	13.728	0.087	0.087	0.000	0.000	0.000	0.000
31	A	40	LEU	0	-0.026	-0.021	12.547	0.001	0.001	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.064	0.028	16.446	0.005	0.005	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.839	-0.921	18.623	0.131	0.131	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.816	-0.889	19.674	0.112	0.112	0.000	0.000	0.000	0.000
35	A	44	CYS	0	-0.022	0.021	17.123	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	45	SER	0	-0.012	-0.010	15.509	0.014	0.014	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.005	0.000	11.756	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	47	TRP	0	-0.012	-0.017	12.384	0.030	0.030	0.000	0.000	0.000	0.000
39	A	48	PRO	0	0.015	-0.001	11.369	0.032	0.032	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.017	-0.019	10.154	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	50	ALA	0	-0.006	0.031	11.796	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	51	VAL	0	-0.027	-0.028	10.378	0.067	0.067	0.000	0.000	0.000	0.000
43	A	52	ILE	0	0.009	0.005	10.929	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	53	ARG	1	0.852	0.910	11.004	-0.205	-0.205	0.000	0.000	0.000	0.000
45	A	54	GLY	0	0.065	0.034	12.345	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	55	ASP	-1	-0.775	-0.879	12.661	0.099	0.099	0.000	0.000	0.000	0.000
47	A	56	MET	0	-0.069	-0.047	14.380	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	57	HIS	0	0.009	-0.001	17.549	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	58	HIS	0	0.017	0.032	17.440	0.008	0.008	0.000	0.000	0.000	0.000
50	A	59	ILE	0	-0.018	-0.017	14.968	0.005	0.005	0.000	0.000	0.000	0.000
51	A	60	ARG	1	0.956	0.977	17.363	-0.071	-0.071	0.000	0.000	0.000	0.000
52	A	61	ILE	0	-0.010	-0.006	16.557	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.031	0.025	19.771	0.004	0.004	0.000	0.000	0.000	0.000
54	A	63	ALA	0	0.001	-0.014	20.947	0.012	0.012	0.000	0.000	0.000	0.000
55	A	64	ARG	1	0.802	0.872	22.044	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	65	THR	0	0.019	0.010	20.151	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	66	SER	0	-0.056	-0.011	18.885	0.013	0.013	0.000	0.000	0.000	0.000
58	A	67	VAL	0	0.035	0.009	15.727	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	68	GLN	0	-0.009	-0.017	16.171	0.015	0.015	0.000	0.000	0.000	0.000
60	A	69	ASP	-1	-0.762	-0.895	15.588	0.159	0.159	0.000	0.000	0.000	0.000
61	A	70	GLY	0	-0.012	-0.002	15.085	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	71	SER	0	-0.052	-0.013	16.217	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	72	VAL	0	-0.012	-0.002	14.890	0.033	0.033	0.000	0.000	0.000	0.000
64	A	73	LEU	0	-0.030	-0.011	15.438	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	74	HIS	0	-0.054	-0.031	15.224	0.015	0.015	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.017	0.017	17.457	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	76	THR	0	-0.056	-0.059	20.025	0.007	0.007	0.000	0.000	0.000	0.000
68	A	77	HIS	0	-0.010	-0.006	21.175	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	78	ALA	0	0.016	0.014	22.721	0.000	0.000	0.000	0.000	0.000	0.000
70	A	79	SER	0	-0.028	-0.020	26.018	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.851	-0.935	28.476	0.026	0.026	0.000	0.000	0.000	0.000
72	A	81	TYR	0	-0.080	-0.039	29.290	0.000	0.000	0.000	0.000	0.000	0.000
73	A	82	ASN	0	-0.026	-0.014	27.437	0.002	0.002	0.000	0.000	0.000	0.000
74	A	83	PRO	0	0.071	0.046	28.585	0.001	0.001	0.000	0.000	0.000	0.000
75	A	84	GLY	0	0.003	0.003	28.564	0.001	0.001	0.000	0.000	0.000	0.000
76	A	85	GLY	0	-0.011	-0.017	25.186	0.001	0.001	0.000	0.000	0.000	0.000
77	A	86	TYR	0	-0.073	-0.028	24.286	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	87	PRO	0	0.043	0.029	21.769	0.006	0.006	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.031	-0.011	18.427	0.002	0.002	0.000	0.000	0.000	0.000
80	A	89	ILE	0	-0.043	-0.015	20.958	0.002	0.002	0.000	0.000	0.000	0.000
81	A	90	ILE	0	0.002	-0.011	19.995	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.048	0.041	23.039	0.003	0.003	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.841	-0.931	23.947	0.089	0.089	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.863	-0.915	25.289	0.072	0.072	0.000	0.000	0.000	0.000
85	A	94	VAL	0	-0.022	-0.008	23.832	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	95	THR	0	-0.027	-0.010	23.485	0.007	0.007	0.000	0.000	0.000	0.000
87	A	96	ILE	0	-0.007	-0.003	20.210	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	97	GLY	0	0.013	0.003	21.142	0.009	0.009	0.000	0.000	0.000	0.000
89	A	98	HIS	0	-0.031	-0.045	19.883	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	99	GLN	0	-0.026	-0.014	19.423	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	100	ALA	0	0.012	0.037	20.446	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	101	MET	0	-0.013	-0.002	18.982	0.018	0.018	0.000	0.000	0.000	0.000
93	A	102	LEU	0	-0.007	-0.009	20.310	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	103	HIS	1	0.807	0.874	20.235	-0.091	-0.091	0.000	0.000	0.000	0.000
95	A	104	GLY	0	0.060	0.040	21.619	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	105	CYS	0	-0.028	0.011	23.494	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	106	THR	0	0.010	-0.004	24.914	0.002	0.002	0.000	0.000	0.000	0.000
98	A	107	ILE	0	-0.059	-0.033	23.939	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.054	0.037	26.860	0.002	0.002	0.000	0.000	0.000	0.000
100	A	109	ASN	0	0.012	-0.006	27.758	0.009	0.009	0.000	0.000	0.000	0.000
101	A	110	ARG	1	0.858	0.914	28.824	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	111	VAL	0	0.021	0.032	28.028	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.025	-0.006	27.682	0.005	0.005	0.000	0.000	0.000	0.000
104	A	113	ILE	0	0.019	0.005	24.755	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	114	GLY	0	0.021	0.015	25.789	0.005	0.005	0.000	0.000	0.000	0.000
106	A	115	MET	0	0.022	0.008	24.506	0.005	0.005	0.000	0.000	0.000	0.000
107	A	116	LYS	1	0.892	0.920	23.537	-0.114	-0.114	0.000	0.000	0.000	0.000
108	A	117	SER	0	-0.077	-0.013	25.124	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	118	MET	0	0.004	-0.006	24.847	0.010	0.010	0.000	0.000	0.000	0.000
110	A	119	ILE	0	-0.019	-0.019	25.101	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	120	MET	0	0.005	0.003	25.175	0.007	0.007	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.707	-0.804	24.790	0.076	0.076	0.000	0.000	0.000	0.000
113	A	122	GLY	0	0.019	-0.015	27.099	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	123	ALA	0	-0.095	-0.019	28.916	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	124	ILE	0	0.017	-0.005	29.277	0.003	0.003	0.000	0.000	0.000	0.000
116	A	125	VAL	0	-0.053	-0.027	29.269	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.825	-0.914	30.870	0.046	0.046	0.000	0.000	0.000	0.000
118	A	127	ASP	-1	-0.826	-0.926	32.297	0.058	0.058	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.854	-0.922	32.718	0.044	0.044	0.000	0.000	0.000	0.000
120	A	129	VAL	0	-0.016	0.012	32.581	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	130	ILE	0	-0.023	-0.013	32.046	0.004	0.004	0.000	0.000	0.000	0.000
122	A	131	VAL	0	-0.008	0.002	29.544	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	132	ALA	0	-0.003	-0.017	30.528	0.003	0.003	0.000	0.000	0.000	0.000
124	A	133	ALA	0	0.020	-0.005	29.104	0.003	0.003	0.000	0.000	0.000	0.000
125	A	134	GLY	0	-0.030	-0.002	28.545	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	135	ALA	0	-0.071	-0.019	29.847	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	136	THR	0	0.024	0.003	29.488	0.006	0.006	0.000	0.000	0.000	0.000
128	A	137	VAL	0	-0.024	-0.013	29.838	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	138	SER	0	0.013	-0.016	30.223	0.004	0.004	0.000	0.000	0.000	0.000
130	A	139	PRO	0	0.072	0.029	30.174	0.000	0.000	0.000	0.000	0.000	0.000
131	A	140	GLY	0	0.001	0.017	31.285	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	141	LYS	1	0.884	0.958	33.285	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	142	VAL	0	0.049	0.029	33.364	0.003	0.003	0.000	0.000	0.000	0.000
134	A	143	LEU	0	-0.148	-0.078	32.291	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	144	GLU	-1	-0.802	-0.908	35.682	0.037	0.037	0.000	0.000	0.000	0.000
136	A	145	SER	0	-0.012	-0.026	36.648	0.000	0.000	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.027	0.017	37.154	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	147	PHE	0	-0.051	-0.025	37.943	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	148	VAL	0	0.014	0.007	36.029	0.003	0.003	0.000	0.000	0.000	0.000
140	A	149	TYR	0	0.021	0.015	34.593	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	150	MET	0	0.032	0.016	34.672	0.003	0.003	0.000	0.000	0.000	0.000
142	A	151	GLY	0	-0.007	-0.007	34.878	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	152	THR	0	-0.002	0.032	32.349	0.003	0.003	0.000	0.000	0.000	0.000
144	A	153	PRO	0	0.045	0.011	34.822	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	154	ALA	0	-0.023	-0.014	33.673	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	155	LYS	1	0.881	0.936	35.755	-0.045	-0.045	0.000	0.000	0.000	0.000
147	A	156	LYS	1	0.876	0.926	38.876	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	157	VAL	0	-0.063	-0.033	39.767	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	158	ARG	1	0.819	0.883	37.984	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	159	PRO	0	0.052	0.035	40.904	0.002	0.002	0.000	0.000	0.000	0.000
151	A	160	ILE	0	-0.060	-0.029	36.648	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	THR	0	0.015	0.005	39.738	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.880	-0.955	39.787	0.037	0.037	0.000	0.000	0.000	0.000
154	A	163	LYS	1	0.987	0.991	38.267	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	164	GLU	-1	-0.773	-0.855	36.070	0.049	0.049	0.000	0.000	0.000	0.000
156	A	165	ARG	1	0.955	0.986	35.102	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	166	SER	0	-0.070	-0.044	35.273	0.002	0.002	0.000	0.000	0.000	0.000
158	A	167	PHE	0	0.004	-0.012	29.318	0.002	0.002	0.000	0.000	0.000	0.000
159	A	168	PHE	0	0.044	0.045	30.552	0.003	0.003	0.000	0.000	0.000	0.000
160	A	169	THR	0	0.046	0.024	29.404	0.004	0.004	0.000	0.000	0.000	0.000
161	A	170	TYR	0	-0.042	-0.016	29.867	0.003	0.003	0.000	0.000	0.000	0.000
162	A	171	GLY	0	-0.015	-0.013	28.495	0.002	0.002	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.055	0.039	25.284	0.005	0.005	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.045	0.017	24.932	0.006	0.006	0.000	0.000	0.000	0.000
165	A	174	ASN	0	-0.110	-0.070	25.992	0.000	0.000	0.000	0.000	0.000	0.000
166	A	175	TYR	0	0.035	0.007	19.737	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	176	VAL	0	0.018	0.030	21.205	0.011	0.011	0.000	0.000	0.000	0.000
168	A	177	ARG	1	0.974	0.976	21.813	-0.064	-0.064	0.000	0.000	0.000	0.000
169	A	178	LEU	0	-0.064	-0.016	20.164	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.744	0.846	16.914	-0.154	-0.154	0.000	0.000	0.000	0.000
171	A	180	ASP	-1	-0.820	-0.893	17.451	0.147	0.147	0.000	0.000	0.000	0.000
172	A	181	LYS	1	0.901	0.946	19.402	-0.071	-0.071	0.000	0.000	0.000	0.000
173	A	182	HIS	0	0.040	0.021	15.041	0.001	0.001	0.000	0.000	0.000	0.000
174	A	183	LEU	0	-0.026	-0.008	13.514	0.009	0.009	0.000	0.000	0.000	0.000
175	A	184	ALA	0	-0.054	-0.027	15.595	0.005	0.005	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.951	-0.963	16.154	0.037	0.037	0.000	0.000	0.000	0.000
177	A	186	GLY	0	-0.065	-0.024	13.442	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	187	TYR	0	-0.050	-0.035	11.256	0.007	0.007	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.823	-0.907	8.630	0.424	0.424	0.000	0.000	0.000	0.000
180	A	189	ARG	1	0.822	0.936	7.336	-0.042	-0.042	0.000	0.000	0.000	0.000

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