FMO DATABASE

FMODB ID: QN83Y

Calculation Name: 2FBE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FBE

Chain ID: A

ChEMBL ID:

UniProt ID: A6NLU0

Base Structure: X-ray

Registration Date: 2023-09-26

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2113101.964496
FMO2-HF: Nuclear repulsion	2038135.567595
FMO2-HF: Total energy	-74966.396901
FMO2-MP2: Total energy	-75182.187638

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:GLY)

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

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.
-1.119	1.948	3.613	-3.354	-3.325	-0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.009

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	LEU	0	-0.042	0.002	3.286	1.395	2.540	0.011	-0.531	-0.625	0.000
4	A	4	GLY	0	-0.002	-0.009	5.312	0.085	0.149	-0.001	-0.005	-0.058	0.000
5	A	5	SER	0	-0.037	-0.044	7.538	0.399	0.399	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.006	-0.006	7.285	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.834	-0.899	8.602	-0.670	-0.670	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.014	-0.005	10.257	0.125	0.125	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.018	0.007	6.558	0.040	0.040	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.064	-0.027	9.415	0.146	0.146	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.785	-0.867	12.017	-0.250	-0.250	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.075	-0.034	12.458	0.055	0.055	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.051	0.035	15.146	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.009	-0.006	16.595	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.834	-0.894	19.850	-0.093	-0.093	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.021	0.008	23.048	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.788	-0.878	25.527	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.022	-0.032	24.487	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.019	0.001	24.974	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.044	0.016	26.236	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.033	0.006	28.427	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.043	0.000	30.184	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.024	0.000	23.999	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.020	0.007	24.071	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.004	-0.023	21.152	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.040	-0.043	18.908	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.861	-0.948	21.795	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.838	-0.891	16.629	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.034	-0.015	18.735	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.845	0.897	12.842	0.150	0.150	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.013	0.005	15.228	0.014	0.014	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.029	-0.016	17.470	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.909	0.949	19.887	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.047	0.016	22.685	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.034	-0.023	25.989	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.816	-0.885	29.302	0.031	0.031	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.038	-0.006	32.039	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.011	-0.010	32.555	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.023	0.003	29.766	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.025	-0.005	32.662	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.834	0.926	27.240	0.021	0.021	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.784	0.880	31.308	0.047	0.047	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.936	-0.968	34.254	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.023	-0.009	31.663	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.060	0.043	33.530	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.845	-0.912	29.231	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.769	0.881	28.731	0.036	0.036	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.016	0.014	24.812	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.783	-0.850	29.826	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.069	-0.052	32.455	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.009	-0.001	27.663	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.010	0.000	25.796	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.033	-0.023	23.308	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.014	0.000	20.907	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.007	0.017	20.561	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.028	0.012	17.648	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.010	-0.025	18.642	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.030	-0.014	16.211	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.893	0.931	19.440	0.135	0.135	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.025	0.007	14.882	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.050	0.026	20.511	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.001	0.009	21.752	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.022	0.018	19.345	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.822	0.918	13.742	0.553	0.553	0.000	0.000	0.000	0.000
65	A	65	HIS	1	0.838	0.905	12.887	0.408	0.408	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.009	-0.031	3.041	-0.422	-0.076	0.023	-0.155	-0.214	0.000
67	A	67	TRP	0	0.021	0.023	7.961	0.042	0.042	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.769	-0.890	2.571	-2.323	-0.655	1.113	-1.311	-1.469	-0.015
69	A	69	VAL	0	0.000	0.001	7.409	0.029	0.029	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.756	-0.852	9.463	0.582	0.582	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.009	0.003	10.979	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.027	0.018	13.373	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.011	-0.024	14.982	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.012	-0.001	17.717	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.012	-0.005	18.772	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.033	-0.007	21.504	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	TRP	0	0.010	0.005	14.680	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.798	-0.877	18.899	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.006	-0.001	12.806	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.035	0.009	15.232	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.042	-0.009	16.199	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	82	CYS	0	-0.032	0.000	18.745	0.019	0.019	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.919	0.957	22.547	0.095	0.095	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.719	-0.836	25.399	-0.102	-0.102	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.089	-0.063	26.752	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.041	-0.002	26.283	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.012	-0.013	29.279	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.785	0.869	26.974	0.082	0.082	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.000	-0.005	30.898	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.012	0.006	34.195	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.816	0.888	32.634	0.032	0.032	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.008	0.018	26.845	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.885	-0.938	29.349	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.013	-0.002	23.018	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.019	0.000	25.926	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.057	0.017	24.684	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.988	-0.987	26.068	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.011	-0.001	29.063	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.007	0.004	26.808	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.010	-0.014	23.173	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.033	-0.002	19.845	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.034	-0.026	17.903	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.033	0.005	15.517	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.034	0.023	17.221	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.082	-0.020	18.257	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.811	0.868	20.257	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.876	-0.956	23.397	0.046	0.046	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.018	0.007	25.519	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.863	0.929	17.703	-0.160	-0.160	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.012	0.025	21.421	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.027	-0.002	16.179	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.012	-0.004	20.633	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.032	0.013	19.376	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.002	0.018	21.051	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.026	-0.037	23.069	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.010	0.011	25.345	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.024	-0.007	29.191	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.000	0.030	25.443	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.010	-0.001	22.433	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.000	-0.007	22.959	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.021	-0.014	17.880	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.049	-0.016	19.661	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.021	0.011	14.457	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.040	0.021	12.732	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.052	0.023	14.819	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.016	-0.015	13.187	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.035	-0.006	10.404	0.082	0.082	0.000	0.000	0.000	0.000
128	A	128	HIS	1	0.857	0.921	8.888	-0.713	-0.713	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.796	0.876	4.819	-0.493	-0.493	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.038	0.040	8.134	0.044	0.044	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.032	0.015	6.088	0.011	0.011	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.016	-0.013	6.970	0.055	0.055	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.007	-0.012	9.067	-0.133	-0.133	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.000	0.018	11.137	0.085	0.085	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.812	-0.912	14.754	-0.416	-0.416	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.012	0.005	17.063	0.034	0.034	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.024	-0.004	20.160	0.028	0.028	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.037	-0.027	19.070	0.029	0.029	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.934	0.985	21.186	0.162	0.162	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.017	-0.004	18.227	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.037	-0.016	14.563	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.010	0.023	12.770	0.042	0.042	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.007	0.001	11.113	-0.062	-0.062	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.011	0.005	7.568	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.031	0.018	8.321	0.159	0.159	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.018	-0.013	2.273	-0.010	-0.515	2.460	-1.160	-0.795	-0.002
147	A	147	SER	0	-0.102	-0.066	3.699	0.126	0.475	0.007	-0.192	-0.164	-0.001
148	A	148	ASP	-1	-0.821	-0.910	6.309	0.343	0.343	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.008	0.018	6.381	-0.190	-0.190	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.074	-0.029	7.068	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.012	0.020	10.457	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.069	-0.025	11.335	0.064	0.064	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.022	-0.011	14.231	0.025	0.025	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.017	-0.023	15.060	-0.067	-0.067	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.014	0.013	17.269	0.025	0.025	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.017	-0.015	19.401	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.947	-0.971	22.104	-0.115	-0.115	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.011	0.012	20.151	0.012	0.012	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.003	-0.003	24.319	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.032	-0.019	23.145	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	CYS	0	-0.019	-0.017	25.751	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.764	-0.840	26.518	-0.101	-0.101	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.034	-0.028	24.102	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	TRP	0	0.000	0.003	20.182	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.730	0.823	20.556	0.118	0.118	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.004	-0.001	15.581	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.022	0.004	17.393	0.022	0.022	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.001	-0.009	13.812	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.043	0.018	18.792	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.015	0.012	19.868	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.954	0.971	21.944	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.706	0.844	24.219	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.016	-0.005	25.317	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.038	-0.051	26.888	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.012	-0.024	28.880	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.804	-0.878	29.390	0.064	0.064	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.826	-0.881	23.468	0.097	0.097	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.018	-0.006	23.047	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.067	-0.027	19.762	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.006	-0.019	16.126	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.032	-0.001	15.239	0.016	0.016	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.028	-0.015	12.887	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.022	0.011	11.576	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.072	-0.033	6.600	0.115	0.115	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.044	-0.014	7.538	-0.180	-0.180	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.036	0.018	9.051	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.017	-0.008	7.701	-0.170	-0.170	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.002	0.011	9.485	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:1:GLY)