FMO DATABASE

FMODB ID: 5JZGZ

Calculation Name: 2FBQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FBQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HZJ9

Base Structure: X-ray

Registration Date: 2023-09-20

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2347643.352076
FMO2-HF: Nuclear repulsion	2264216.262246
FMO2-HF: Total energy	-83427.08983
FMO2-MP2: Total energy	-83668.512747

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-12.199	-12.026	11.545	-5.681	-6.037	0.016

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / 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	4	SER	0	0.078	0.022	3.208	-3.545	-1.018	0.492	-1.366	-1.653	0.010
4	A	5	GLU	-1	-0.879	-0.943	1.990	-6.286	-9.281	10.999	-4.305	-3.699	0.005
5	A	6	THR	0	-0.042	-0.016	3.367	-1.975	-1.418	0.055	-0.005	-0.607	0.001
6	A	7	VAL	0	-0.008	-0.001	5.096	-0.374	-0.290	-0.001	-0.005	-0.078	0.000
7	A	8	GLU	-1	-0.834	-0.919	6.448	0.822	0.822	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.948	0.982	5.550	0.250	0.250	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.040	-0.016	8.616	-0.126	-0.126	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.021	-0.012	10.797	-0.111	-0.111	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.822	-0.900	11.109	0.337	0.337	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.053	-0.026	12.775	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.009	-0.019	14.682	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.840	-0.916	16.126	0.251	0.251	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.034	-0.016	17.340	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.009	-0.025	17.990	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.044	-0.028	19.269	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.016	0.003	21.895	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.943	-0.965	22.797	0.034	0.034	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.924	0.968	23.623	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.048	0.033	25.721	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.005	-0.022	23.023	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.034	-0.019	25.412	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.871	-0.937	27.522	0.025	0.025	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.022	0.009	20.821	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.025	-0.012	22.629	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.102	0.023	18.010	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.984	1.009	17.927	0.023	0.023	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.029	-0.009	18.612	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.061	0.023	14.758	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.017	-0.006	13.950	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.077	-0.040	13.916	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.928	0.972	15.215	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.034	0.022	10.542	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	36	GLY	0	-0.033	-0.005	10.122	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.004	0.012	7.942	-0.118	-0.118	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.021	-0.009	10.597	0.058	0.058	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.058	0.009	12.833	0.019	0.019	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.008	0.014	13.932	0.039	0.039	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.032	0.028	9.476	0.034	0.034	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.014	0.001	11.554	0.098	0.098	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.052	-0.046	13.752	0.058	0.058	0.000	0.000	0.000	0.000
43	A	44	TYR	0	-0.027	-0.012	10.926	0.027	0.027	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.009	0.012	7.863	0.126	0.126	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.019	-0.014	11.606	0.036	0.036	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.052	0.039	16.023	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.021	-0.018	18.704	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.878	0.940	19.707	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.945	0.973	21.187	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.056	0.042	19.111	0.009	0.009	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.012	0.016	14.859	0.026	0.026	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.031	-0.022	17.973	0.026	0.026	0.000	0.000	0.000	0.000
53	A	54	GLN	0	-0.022	-0.026	20.673	0.025	0.025	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.029	0.017	15.267	0.011	0.011	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.009	-0.004	16.381	0.041	0.041	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.024	-0.021	17.703	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.037	0.025	18.165	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.758	0.880	11.138	-0.583	-0.583	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.021	-0.013	16.331	0.004	0.004	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.015	-0.009	19.415	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.020	0.005	18.983	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.014	0.000	17.070	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.027	0.019	19.913	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.032	-0.015	23.221	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.008	0.025	21.876	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.061	-0.078	23.478	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.008	0.005	25.148	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.947	-0.988	27.504	0.161	0.161	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.988	1.002	25.035	-0.195	-0.195	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.755	-0.837	28.941	0.105	0.105	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.038	-0.020	31.067	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.830	-0.901	31.524	0.123	0.123	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.765	0.844	31.931	-0.114	-0.114	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.847	0.896	33.513	-0.106	-0.106	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.039	0.030	36.852	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.021	0.028	37.244	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.866	0.943	37.668	-0.082	-0.082	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.038	0.014	40.904	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.939	-0.961	44.448	0.049	0.049	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.082	-0.033	42.037	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	GLN	0	0.024	0.010	43.857	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.028	-0.016	43.633	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.014	0.008	40.267	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.048	0.033	42.223	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.008	-0.015	41.603	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.770	-0.861	40.331	0.061	0.061	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.847	-0.917	39.214	0.073	0.073	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.010	-0.007	37.009	0.007	0.007	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.020	0.014	35.614	0.008	0.008	0.000	0.000	0.000	0.000
90	A	91	HIS	0	0.066	0.012	34.837	0.008	0.008	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.072	-0.012	31.659	0.006	0.006	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.001	0.003	30.628	0.010	0.010	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.022	0.019	29.697	0.010	0.010	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.041	-0.027	29.438	0.007	0.007	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.039	0.046	26.957	0.021	0.021	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.011	-0.009	25.450	0.016	0.016	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.055	-0.012	24.713	0.010	0.010	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.025	0.002	24.497	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.056	-0.013	19.475	0.022	0.022	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.945	0.968	14.151	-0.324	-0.324	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.001	0.006	17.467	0.030	0.030	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.863	0.925	13.110	-0.349	-0.349	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.020	0.008	15.549	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.011	0.004	17.530	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.071	-0.046	20.464	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.749	-0.878	18.059	0.220	0.220	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.066	0.030	21.083	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.026	-0.024	24.512	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.029	0.010	20.403	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.012	0.009	22.472	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	112	MET	0	0.006	0.011	23.635	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.855	0.932	25.612	-0.086	-0.086	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.038	-0.020	20.888	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.024	0.009	25.571	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.030	0.016	27.886	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.026	-0.007	26.421	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.037	-0.022	27.558	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.016	0.002	29.263	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.006	0.000	32.195	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.034	0.012	29.147	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.025	0.021	31.875	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.025	-0.005	27.102	0.008	0.008	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.030	0.006	29.895	0.009	0.009	0.000	0.000	0.000	0.000
124	A	125	HIS	0	-0.051	-0.045	24.417	0.007	0.007	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.044	0.037	24.098	0.009	0.009	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.973	0.991	27.177	-0.085	-0.085	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.888	0.941	29.341	-0.122	-0.122	0.000	0.000	0.000	0.000
128	A	129	TYR	0	0.022	-0.016	20.220	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.006	-0.016	23.776	0.010	0.010	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.876	-0.922	26.760	0.125	0.125	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.904	-0.957	27.236	0.146	0.146	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.036	0.005	22.128	0.004	0.004	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.036	0.016	20.370	0.010	0.010	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.048	0.026	27.016	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.894	0.942	30.127	-0.129	-0.129	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.076	0.043	27.742	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	138	PHE	0	0.029	0.006	27.135	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.848	0.917	32.131	-0.125	-0.125	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.839	0.902	32.761	-0.124	-0.124	0.000	0.000	0.000	0.000
140	A	141	TYR	0	-0.011	-0.045	33.385	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.014	-0.014	35.439	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.011	-0.002	37.692	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.027	0.021	37.079	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.013	-0.006	37.929	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.116	-0.065	40.862	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.899	-0.963	43.606	0.068	0.068	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.023	0.004	43.204	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.072	-0.028	45.009	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.018	0.009	46.776	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.950	0.968	49.189	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.045	0.035	46.791	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.037	0.021	49.748	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.045	0.013	46.290	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.006	0.003	45.249	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.722	-0.824	45.740	0.046	0.046	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.015	0.013	42.709	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.018	-0.008	39.043	0.005	0.005	0.000	0.000	0.000	0.000
158	A	159	TRP	0	0.007	-0.003	41.067	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.836	0.917	42.036	-0.047	-0.047	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.006	-0.007	37.254	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.055	-0.039	36.017	0.009	0.009	0.000	0.000	0.000	0.000
162	A	163	PHE	0	0.001	0.004	38.120	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.013	0.016	37.658	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.009	0.004	31.345	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.001	-0.003	34.117	0.003	0.003	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.022	0.016	35.808	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.041	0.007	32.631	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.001	-0.011	31.009	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.010	-0.006	31.549	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.017	-0.002	33.571	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.023	-0.008	28.633	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.009	0.025	28.656	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.004	0.004	29.741	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.017	0.013	28.686	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.930	0.956	25.075	-0.059	-0.059	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.035	0.023	31.410	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.030	0.014	34.684	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.896	0.946	29.103	-0.058	-0.058	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.005	0.019	35.283	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	MET	0	0.001	-0.008	36.802	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.026	0.025	38.782	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.943	-0.967	38.043	0.023	0.023	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.065	-0.040	40.108	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.951	-0.972	42.615	0.023	0.023	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.111	-0.069	43.391	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.002	0.029	42.932	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.058	-0.022	40.630	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.064	0.024	33.188	0.003	0.003	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.030	-0.006	36.334	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.015	-0.016	31.844	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.038	-0.019	28.348	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.874	-0.960	30.369	0.083	0.083	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.032	0.032	31.776	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.005	-0.001	33.882	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	MET	0	-0.001	0.001	28.694	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	HIS	0	0.005	-0.013	33.725	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.003	0.002	36.878	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	199	MET	0	-0.057	-0.010	33.785	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.008	0.016	37.217	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.034	0.017	39.745	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	PHE	0	-0.001	0.014	41.707	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.020	-0.022	36.240	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.003	0.011	42.013	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.013	-0.006	43.887	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.012	0.011	45.532	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.070	-0.049	42.301	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.826	0.876	45.545	-0.054	-0.054	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.023	0.016	48.903	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.883	-0.941	51.010	0.036	0.036	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.111	-0.082	52.159	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.032	0.007	52.191	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.106	-0.057	50.627	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.956	-0.972	54.865	0.034	0.034	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)