FMO DATABASE

FMODB ID: GQMQ1

Calculation Name: 3FRR-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FRR

Chain ID: A

ChEMBL ID:

UniProt ID: P53990

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1962513.831923
FMO2-HF: Nuclear repulsion	1888041.02121
FMO2-HF: Total energy	-74472.810713
FMO2-MP2: Total energy	-74690.00559

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:1:ACE )

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

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.
1.64	2.449	-0.005	-0.379	-0.425	-0.001

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.002

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	3	GLY	0	0.017	0.023	3.851	1.016	1.825	-0.005	-0.379	-0.425	-0.001
4	A	4	SER	0	0.015	0.006	6.426	0.010	0.010	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.025	0.013	10.077	0.019	0.019	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.022	-0.015	13.212	0.055	0.055	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.948	0.966	15.008	0.177	0.177	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.046	0.023	17.507	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.755	-0.886	19.963	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.899	0.953	20.439	0.083	0.083	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.046	0.038	21.952	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.884	0.940	23.592	0.023	0.023	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.011	-0.010	25.831	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.030	-0.046	25.146	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.044	0.034	26.682	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.968	0.999	29.517	0.030	0.030	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.025	-0.020	29.767	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.028	0.016	30.430	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.010	0.016	33.287	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.018	-0.022	35.812	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.855	0.932	35.935	0.049	0.049	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.022	0.007	35.515	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.993	1.007	38.983	0.026	0.026	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.065	-0.023	40.987	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.050	-0.044	39.185	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLH	0	0.045	0.013	41.380	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.929	0.992	44.731	0.023	0.023	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.970	0.980	45.003	0.035	0.035	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.808	0.886	42.508	0.040	0.040	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.031	0.013	47.710	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.945	-0.982	50.379	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.070	-0.041	48.812	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.075	0.037	51.340	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.002	0.007	53.071	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.951	0.967	55.307	0.023	0.023	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.027	0.021	53.980	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.925	0.957	54.335	0.022	0.022	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.947	0.995	58.474	0.018	0.018	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.917	-0.958	57.079	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.018	-0.015	57.539	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.017	0.005	60.900	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.885	-0.947	63.662	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.114	-0.066	59.611	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.007	0.015	63.782	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.008	0.004	66.621	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.067	-0.027	67.923	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.052	0.054	68.794	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.839	0.904	64.826	0.020	0.020	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.795	-0.923	64.295	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.935	-0.966	61.557	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.904	0.941	60.596	0.022	0.022	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.016	0.007	59.401	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.922	0.970	58.811	0.019	0.019	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.019	0.026	55.015	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.887	0.940	54.759	0.026	0.026	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.009	0.005	54.471	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.859	-0.937	51.290	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.042	-0.021	47.188	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.016	-0.003	49.602	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.016	0.026	49.896	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.909	0.946	45.615	0.035	0.035	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.860	-0.930	45.509	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.802	-0.902	46.731	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.017	-0.013	45.178	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.004	0.001	40.119	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.007	-0.004	42.330	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.814	-0.890	43.619	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.027	-0.020	39.523	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.085	-0.046	38.831	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.857	-0.921	39.029	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.032	-0.005	37.237	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.019	-0.030	33.700	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.872	-0.940	34.769	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.010	0.015	36.062	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.011	0.006	32.279	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.064	-0.036	31.100	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.925	-0.960	31.547	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.025	0.020	31.988	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.022	-0.016	26.559	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.054	-0.031	28.276	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.007	0.016	29.988	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.898	0.943	29.142	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.028	0.024	22.875	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.012	-0.005	24.327	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.031	0.013	23.665	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.023	0.014	20.769	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.051	-0.053	19.485	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.046	-0.013	18.739	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	MET	0	0.012	0.009	19.778	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.958	0.977	15.587	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.923	-0.954	17.602	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.024	-0.010	20.378	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.852	-0.932	22.974	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.060	0.010	26.187	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.023	0.000	29.050	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.046	-0.026	26.330	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.023	0.017	27.466	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.814	-0.880	28.485	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.020	0.007	30.131	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.012	-0.009	24.035	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.045	0.018	27.301	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.018	0.011	28.277	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.007	-0.002	28.410	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.057	-0.032	23.596	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	TRP	0	-0.026	-0.009	27.427	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.048	0.014	30.465	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.007	0.003	28.424	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.048	-0.030	28.812	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.844	0.928	31.384	0.069	0.069	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.065	0.039	33.958	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.038	-0.011	29.566	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.053	-0.026	32.998	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.819	-0.890	35.825	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.006	-0.009	33.247	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.074	0.040	31.379	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.916	-0.975	29.112	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.044	0.018	28.455	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.898	0.947	24.184	0.135	0.135	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.050	-0.009	23.468	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.006	0.001	23.560	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.040	0.024	23.888	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.847	-0.919	20.838	-0.164	-0.164	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.008	0.004	18.115	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.016	0.011	19.124	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	CYS	0	-0.041	-0.013	19.711	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.064	-0.022	15.346	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.783	0.900	14.901	0.022	0.022	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.051	0.018	16.151	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.016	0.024	15.922	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.996	0.969	16.592	0.283	0.283	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.934	-0.972	16.312	-0.211	-0.211	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.047	0.000	19.782	0.016	0.016	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.068	0.011	21.008	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.850	0.908	20.119	0.186	0.186	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.031	0.036	24.390	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.019	0.012	25.113	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.923	0.959	22.815	0.134	0.134	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.012	-0.030	28.901	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.049	0.016	30.573	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.036	0.047	28.957	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.072	-0.034	25.665	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.033	0.024	29.256	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.013	-0.004	29.638	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.042	-0.024	31.076	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.027	-0.006	33.240	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.849	-0.935	36.465	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.897	0.945	39.390	0.024	0.024	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.024	0.010	35.437	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.036	-0.026	36.144	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.004	0.008	38.761	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.804	0.903	41.837	0.028	0.028	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.038	-0.021	37.079	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.004	0.013	40.319	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.062	-0.037	40.310	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.975	-0.975	43.044	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.022	-0.010	45.964	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.011	0.007	49.404	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.037	0.018	50.842	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	LYS	1	1.054	1.013	53.832	0.023	0.023	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.044	0.028	56.569	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.033	-0.007	51.947	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.019	0.008	55.150	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.751	-0.870	57.153	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.950	0.968	57.945	0.019	0.019	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.022	-0.015	52.482	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.030	-0.005	58.622	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.007	0.006	61.513	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.883	-0.953	60.078	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.072	-0.037	58.036	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.039	0.009	62.383	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.900	0.958	65.416	0.016	0.016	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.039	-0.020	61.765	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.085	-0.048	60.839	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.060	-0.009	66.970	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.036	-0.006	66.661	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.006	-0.008	69.544	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.039	-0.067	63.630	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.953	-0.964	68.739	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.017	-0.017	65.187	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.884	-0.940	63.991	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.002	-0.012	65.681	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.056	0.028	65.035	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.029	-0.002	60.704	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.069	-0.043	62.668	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.038	-0.012	64.765	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.964	-0.983	62.420	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.078	-0.026	60.504	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	NME	0	-0.021	-0.004	59.675	0.001	0.001	0.000	0.000	0.000	0.000

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