FMO DATABASE

FMODB ID: YV6R2

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	OptHSide
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	-2347829.284422
FMO2-HF: Nuclear repulsion	2264401.272902
FMO2-HF: Total energy	-83428.01152
FMO2-MP2: Total energy	-83669.333114

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.
-11.564	-13.033	14.077	-6.386	-6.222	0.018

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 : 0.058 / q_NPA : 0.016

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	0.089	0.024	3.230	-2.967	-0.522	0.370	-1.257	-1.558	0.008
4	A	5	GLU	-1	-0.886	-0.941	1.914	-5.232	-9.831	13.654	-5.089	-3.966	0.009
5	A	6	THR	0	-0.046	-0.022	3.384	-2.361	-1.762	0.054	-0.035	-0.618	0.001
6	A	7	VAL	0	-0.009	0.000	5.133	-0.416	-0.330	-0.001	-0.005	-0.080	0.000
7	A	8	GLU	-1	-0.809	-0.906	6.638	0.795	0.795	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.878	0.943	5.553	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.041	-0.017	8.647	-0.170	-0.170	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.014	-0.004	10.833	-0.138	-0.138	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.797	-0.881	11.557	0.435	0.435	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.064	-0.030	12.808	-0.079	-0.079	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.000	-0.015	14.716	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.804	-0.861	16.159	0.334	0.334	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.010	-0.008	17.371	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.016	-0.012	18.083	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.048	-0.033	19.286	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.014	0.004	21.927	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.921	-0.947	22.409	0.069	0.069	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.834	0.903	24.682	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.031	0.028	25.754	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.012	-0.012	22.921	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.022	-0.014	25.448	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.806	-0.897	27.556	0.036	0.036	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.009	0.032	20.944	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.012	-0.009	22.663	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.112	0.034	18.050	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.959	1.008	17.960	0.008	0.008	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.011	0.002	18.641	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.063	0.022	14.735	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.022	-0.017	14.022	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.049	-0.031	13.942	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.856	0.930	15.236	-0.101	-0.101	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.037	0.029	10.653	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.008	0.022	10.144	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.010	-0.001	7.979	-0.120	-0.120	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.023	-0.002	10.620	0.072	0.072	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.075	0.015	12.861	0.021	0.021	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.009	0.008	14.022	0.039	0.039	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.030	0.030	9.536	0.028	0.028	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.006	-0.002	11.585	0.096	0.096	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.054	-0.047	13.787	0.058	0.058	0.000	0.000	0.000	0.000
43	A	44	TYR	0	-0.017	-0.006	10.741	0.019	0.019	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.006	0.011	7.651	0.141	0.141	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.026	-0.017	11.647	0.036	0.036	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.053	0.039	16.023	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.029	-0.025	18.704	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.862	0.927	19.744	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.956	0.981	21.225	-0.088	-0.088	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.052	0.037	19.206	0.011	0.011	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.014	0.020	14.906	0.028	0.028	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.025	-0.018	18.012	0.030	0.030	0.000	0.000	0.000	0.000
53	A	54	GLN	0	-0.018	-0.030	20.673	0.022	0.022	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.005	0.003	15.291	0.010	0.010	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.005	0.009	16.459	0.045	0.045	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.011	-0.018	17.734	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.011	0.010	18.193	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.731	0.840	11.276	-0.690	-0.690	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.016	-0.012	16.420	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.009	-0.011	19.575	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.035	0.036	18.983	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.004	-0.014	17.162	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.026	0.014	20.037	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.043	-0.015	23.353	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.004	0.014	21.939	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.033	-0.038	23.506	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.008	-0.005	25.253	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.855	-0.932	27.522	0.143	0.143	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.974	0.993	25.078	-0.195	-0.195	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.755	-0.834	28.996	0.105	0.105	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.023	-0.007	31.162	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.811	-0.878	31.377	0.123	0.123	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.796	0.865	31.921	-0.119	-0.119	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.804	0.867	33.670	-0.112	-0.112	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.020	0.009	36.932	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.016	0.027	37.108	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.883	0.949	37.981	-0.084	-0.084	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.026	0.005	40.964	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.910	-0.946	44.447	0.051	0.051	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.061	-0.022	42.109	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.023	-0.011	43.945	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.020	-0.011	43.737	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.033	-0.003	40.380	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.021	-0.018	42.340	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.006	-0.015	41.730	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.744	-0.841	40.466	0.067	0.067	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.838	-0.879	39.340	0.078	0.078	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.002	0.002	37.140	0.007	0.007	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.018	0.004	35.747	0.008	0.008	0.000	0.000	0.000	0.000
90	A	91	HIS	0	0.077	0.017	34.972	0.010	0.010	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.069	-0.014	31.770	0.007	0.007	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.010	0.003	30.959	0.011	0.011	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.031	0.017	29.832	0.012	0.012	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.036	-0.022	29.564	0.008	0.008	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.028	0.017	26.911	0.021	0.021	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.022	-0.015	25.573	0.018	0.018	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.063	-0.032	24.842	0.013	0.013	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.025	0.004	24.603	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.059	-0.014	19.638	0.023	0.023	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.953	0.971	13.826	-0.380	-0.380	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.007	0.003	17.590	0.034	0.034	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.819	0.886	13.211	-0.417	-0.417	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.019	-0.016	15.681	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.008	0.002	17.670	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.078	-0.053	20.605	-0.037	-0.037	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.704	-0.829	18.289	0.266	0.266	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.068	0.034	21.237	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.022	-0.030	24.667	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.030	0.011	20.437	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.006	0.007	22.602	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	MET	0	0.015	0.017	23.807	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.850	0.929	25.780	-0.109	-0.109	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.033	-0.024	21.085	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.015	0.007	25.686	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.032	0.016	28.064	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.016	-0.001	26.604	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.042	-0.022	27.595	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.003	0.006	29.299	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.000	0.002	32.526	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.012	0.003	29.133	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.027	0.029	31.913	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.037	-0.016	27.311	0.007	0.007	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.030	0.007	29.895	0.009	0.009	0.000	0.000	0.000	0.000
124	A	125	HIS	0	-0.053	-0.045	24.644	0.008	0.008	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.034	0.033	24.040	0.008	0.008	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.979	0.994	27.177	-0.092	-0.092	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.848	0.901	28.753	-0.130	-0.130	0.000	0.000	0.000	0.000
128	A	129	TYR	0	0.055	0.032	19.659	0.006	0.006	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.016	-0.020	23.884	0.010	0.010	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.830	-0.869	26.760	0.128	0.128	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.857	-0.916	27.375	0.143	0.143	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.041	0.002	22.159	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.003	-0.036	20.500	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.048	0.032	27.016	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.891	0.943	30.077	-0.129	-0.129	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.073	0.046	27.690	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	138	PHE	0	0.013	0.000	27.104	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.815	0.868	32.131	-0.126	-0.126	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.775	0.857	32.352	-0.130	-0.130	0.000	0.000	0.000	0.000
140	A	141	TYR	0	-0.003	-0.031	33.474	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.022	-0.020	35.483	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.023	-0.004	37.727	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.038	0.026	37.157	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.002	-0.004	38.123	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.111	-0.063	40.986	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.908	-0.967	43.454	0.071	0.071	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.023	0.003	43.327	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.068	-0.024	45.142	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.016	0.010	46.920	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.941	0.964	49.314	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.040	0.033	47.200	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.042	0.028	49.783	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.042	0.007	46.251	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.003	0.001	45.285	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.723	-0.834	45.786	0.052	0.052	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.024	0.021	42.792	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.011	-0.002	39.032	0.005	0.005	0.000	0.000	0.000	0.000
158	A	159	TRP	0	0.013	0.005	41.160	0.005	0.005	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.810	0.895	42.202	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.015	-0.014	37.391	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.068	-0.049	36.483	0.010	0.010	0.000	0.000	0.000	0.000
162	A	163	PHE	0	0.001	0.004	38.291	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.009	0.017	37.829	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.001	0.001	31.575	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.004	0.001	34.286	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.021	0.013	35.978	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.054	0.022	32.859	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.003	-0.010	31.180	0.004	0.004	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.015	-0.010	31.718	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.008	-0.016	33.737	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.015	-0.003	28.816	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.013	0.029	28.824	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.001	0.007	29.908	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.018	0.012	28.816	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.886	0.935	24.911	-0.094	-0.094	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.037	0.022	31.555	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.020	0.014	34.830	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.867	0.921	29.591	-0.073	-0.073	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.006	0.017	35.343	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	MET	0	0.002	0.001	36.938	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.033	0.027	38.858	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.943	-0.973	38.109	0.035	0.035	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.063	-0.046	40.233	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.958	-0.972	42.744	0.033	0.033	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.111	-0.073	43.602	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.005	0.030	43.045	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.050	-0.018	40.509	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.092	0.052	33.233	0.005	0.005	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.016	-0.002	36.500	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.003	-0.019	31.974	0.004	0.004	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.038	-0.014	28.413	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.879	-0.944	30.393	0.097	0.097	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.039	0.026	31.901	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.014	0.005	34.040	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	MET	0	-0.005	0.001	28.907	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	HIS	0	-0.009	-0.015	34.421	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.001	0.002	37.009	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	199	MET	0	-0.053	-0.014	33.884	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.004	0.020	37.452	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.033	0.015	39.885	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	PHE	0	-0.002	0.011	41.560	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.006	-0.026	36.297	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.010	0.017	42.165	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.007	-0.008	44.032	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.009	0.010	45.680	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.050	-0.040	42.352	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.804	0.858	45.699	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.024	0.013	49.053	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.886	-0.938	51.166	0.040	0.040	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.077	-0.069	52.319	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.030	0.015	52.333	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.111	-0.056	50.692	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.948	-0.967	54.973	0.036	0.036	0.000	0.000	0.000	0.000

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