FMO DATABASE

FMODB ID: R8KV8

Calculation Name: 2A1F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A1F

Chain ID: A

ChEMBL ID:

UniProt ID: P43890

Base Structure: X-ray

Registration Date: 2023-09-23

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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2785144.642399
FMO2-HF: Nuclear repulsion	2694525.60905
FMO2-HF: Total energy	-90619.03335
FMO2-MP2: Total energy	-90874.642037

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:LEU)

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

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.
-2.626	0.017	0.09	-1.114	-1.62	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.001

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	GLN	0	0.017	-0.006	2.985	-1.923	-0.070	0.033	-0.788	-1.099	0.002
4	A	4	PRO	0	0.034	0.009	6.508	0.416	0.416	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.060	-0.022	9.714	-0.020	-0.020	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.026	-0.004	12.580	0.062	0.062	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.942	0.971	13.953	0.097	0.097	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.751	0.845	16.486	0.074	0.074	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.001	0.014	14.656	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.005	0.019	18.611	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.003	0.003	16.941	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.851	0.916	20.163	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.055	0.022	20.048	0.017	0.017	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.066	-0.068	23.648	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.040	0.019	26.147	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.738	-0.859	28.012	0.042	0.042	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.115	-0.047	22.802	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.054	0.026	23.417	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.033	-0.001	25.773	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.085	0.062	26.933	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.987	-1.000	28.771	0.053	0.053	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.904	-0.951	30.074	0.033	0.033	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.058	-0.024	31.635	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.082	-0.055	32.535	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.024	0.015	31.650	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.012	-0.020	27.260	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.789	-0.884	25.679	0.028	0.028	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.011	-0.015	25.440	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.033	0.028	22.903	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.048	-0.022	21.108	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.039	-0.023	20.602	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.713	-0.813	20.621	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.755	0.875	15.490	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.038	-0.024	15.938	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.017	0.018	16.552	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.014	0.005	12.721	-0.031	-0.031	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.800	-0.898	11.810	0.100	0.100	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.033	-0.025	12.193	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.814	0.904	13.570	0.197	0.197	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.838	-0.930	6.957	-0.343	-0.343	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.015	-0.014	9.228	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.030	0.031	11.056	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.961	-0.981	10.326	-0.502	-0.502	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.061	-0.025	4.988	-0.137	-0.137	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.055	-0.034	9.863	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.034	-0.011	11.630	0.058	0.058	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.767	-0.877	14.402	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.006	-0.010	15.212	0.027	0.027	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.025	0.000	18.180	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.001	-0.006	20.090	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.003	0.003	22.589	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.043	0.031	24.644	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.001	-0.003	27.119	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.059	0.011	29.904	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.061	-0.030	32.124	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.018	0.001	30.094	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.016	0.005	32.395	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.016	-0.016	35.249	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.869	0.929	32.734	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.039	0.015	38.593	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.001	0.005	41.429	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.976	0.973	43.055	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.045	0.029	44.913	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.010	0.010	45.441	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.926	0.962	47.265	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.024	-0.009	49.188	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.037	0.027	50.823	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.071	-0.029	46.127	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.035	0.011	48.519	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.877	0.915	39.770	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.057	0.026	44.083	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.000	0.004	44.236	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.048	0.014	42.986	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.771	-0.861	39.831	0.014	0.014	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.036	0.016	39.330	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.025	-0.008	40.017	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.008	0.007	37.001	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.035	-0.005	35.465	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.045	0.031	35.331	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.008	0.010	34.626	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.068	-0.045	30.968	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.026	0.008	30.720	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.045	-0.012	31.953	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.026	-0.005	28.068	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.028	0.012	27.428	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.033	-0.022	27.736	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.013	0.017	28.015	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	MET	0	0.017	0.009	21.686	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.885	0.927	23.749	0.037	0.037	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.865	-0.917	25.360	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.002	-0.031	22.291	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.020	-0.018	18.916	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.021	0.001	21.278	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.722	0.807	23.717	0.036	0.036	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.026	0.011	18.162	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.879	-0.931	18.703	-0.215	-0.215	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.007	0.003	17.258	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.027	-0.021	19.880	0.029	0.029	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.048	0.023	21.831	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	LYN	0	-0.007	0.009	23.792	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.043	-0.013	26.324	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.004	0.033	28.961	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.015	-0.006	31.217	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.008	-0.004	34.059	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.050	-0.015	36.354	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.071	0.051	37.926	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.010	-0.009	36.400	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.015	-0.015	38.380	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.013	0.014	39.037	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.023	0.008	35.332	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.061	-0.049	32.477	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.833	-0.892	31.190	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.005	-0.021	33.991	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.056	-0.085	29.815	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.038	0.019	32.841	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.083	0.045	30.880	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.015	0.005	30.168	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.811	-0.903	30.780	-0.065	-0.065	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.009	0.007	27.498	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.004	0.010	26.206	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.764	0.864	25.980	0.052	0.052	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.016	0.004	25.925	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.014	0.000	21.187	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.942	0.979	21.380	0.095	0.095	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.935	-0.958	22.618	-0.120	-0.120	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.825	0.921	14.814	0.332	0.332	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.804	0.906	19.708	0.094	0.094	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.014	0.008	18.516	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.030	-0.014	21.183	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.018	0.000	23.854	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.012	-0.005	25.431	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.037	-0.034	28.533	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.007	0.002	31.279	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.027	0.016	32.927	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.038	0.006	33.849	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.027	0.023	36.300	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.074	-0.047	39.016	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.004	0.007	39.607	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.022	-0.036	41.118	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.016	0.005	36.399	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.008	-0.026	33.334	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.027	0.003	28.419	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.791	-0.867	27.918	0.046	0.046	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.043	0.003	29.596	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.052	-0.023	30.034	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.005	-0.007	25.782	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.023	-0.002	27.006	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.018	0.017	28.749	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.805	0.879	27.935	0.013	0.013	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.042	0.017	25.298	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.003	0.006	26.071	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.822	-0.873	28.726	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.055	-0.026	23.946	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.877	-0.924	25.232	-0.079	-0.079	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.026	-0.009	21.534	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.809	-0.904	18.627	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.050	-0.032	17.264	0.018	0.018	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.006	0.002	20.551	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.002	-0.001	15.406	0.021	0.021	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.814	0.891	19.487	-0.082	-0.082	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.033	0.025	19.924	0.018	0.018	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.091	-0.057	21.141	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.887	0.928	21.858	-0.080	-0.080	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.008	0.004	23.052	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.801	-0.897	18.722	0.291	0.291	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.029	0.017	20.063	0.019	0.019	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.058	-0.037	22.492	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.020	0.003	23.800	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.814	-0.891	27.853	0.104	0.104	0.000	0.000	0.000	0.000
170	A	170	CYS	0	-0.080	-0.036	30.348	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	178	ALA	0	-0.014	-0.017	30.089	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	179	LYS	1	0.967	0.989	27.793	-0.124	-0.124	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.000	0.011	21.040	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	181	TYR	0	-0.035	-0.032	25.016	0.007	0.007	0.000	0.000	0.000	0.000
175	A	182	LYS	1	0.869	0.950	16.673	-0.317	-0.317	0.000	0.000	0.000	0.000
176	A	183	ASN	0	-0.023	-0.025	20.502	0.019	0.019	0.000	0.000	0.000	0.000
177	A	184	LEU	0	-0.022	0.000	23.619	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	185	SER	0	0.025	-0.012	26.595	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	186	TYR	0	0.002	-0.046	27.156	0.002	0.002	0.000	0.000	0.000	0.000
180	A	187	ALA	0	-0.006	0.011	31.009	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.746	-0.850	30.155	0.091	0.091	0.000	0.000	0.000	0.000
182	A	189	VAL	0	-0.042	-0.017	29.137	0.003	0.003	0.000	0.000	0.000	0.000
183	A	190	ILE	0	-0.027	-0.009	32.089	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	191	ASP	-1	-0.893	-0.951	35.770	0.048	0.048	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.780	0.894	30.528	-0.093	-0.093	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.945	-0.966	35.660	0.052	0.052	0.000	0.000	0.000	0.000
187	A	194	LEU	0	-0.041	-0.003	29.855	0.003	0.003	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.937	0.962	29.174	-0.095	-0.095	0.000	0.000	0.000	0.000
189	A	196	VAL	0	-0.004	0.007	27.019	0.008	0.008	0.000	0.000	0.000	0.000
190	A	197	MET	0	-0.059	-0.039	27.208	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	ASP	-1	-0.745	-0.838	31.224	0.030	0.030	0.000	0.000	0.000	0.000
192	A	199	LEU	0	0.084	0.029	33.867	0.000	0.000	0.000	0.000	0.000	0.000
193	A	200	SER	0	0.007	0.017	35.890	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	201	ALA	0	-0.010	0.001	31.019	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	202	PHE	0	0.015	-0.007	28.598	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	203	THR	0	-0.046	-0.029	31.977	0.001	0.001	0.000	0.000	0.000	0.000
197	A	204	LEU	0	-0.010	0.008	32.334	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	205	ALA	0	0.007	-0.003	28.108	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	206	ARG	1	0.953	0.977	29.933	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	207	ASP	-1	-0.917	-0.964	31.523	0.018	0.018	0.000	0.000	0.000	0.000
201	A	208	HIS	0	-0.096	-0.055	30.975	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	209	GLY	0	0.011	0.016	29.074	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	210	MET	0	-0.021	0.018	24.654	0.002	0.002	0.000	0.000	0.000	0.000
204	A	211	PRO	0	-0.008	0.020	21.673	0.010	0.010	0.000	0.000	0.000	0.000
205	A	212	ILE	0	-0.020	-0.028	22.479	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	213	ARG	1	0.860	0.923	13.783	-0.233	-0.233	0.000	0.000	0.000	0.000
207	A	214	VAL	0	-0.032	-0.007	19.915	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	215	PHE	0	0.057	0.018	15.814	0.023	0.023	0.000	0.000	0.000	0.000
209	A	216	ASN	0	0.010	0.003	18.116	-0.047	-0.047	0.000	0.000	0.000	0.000
210	A	217	MET	0	0.033	0.017	15.879	0.035	0.035	0.000	0.000	0.000	0.000
211	A	218	GLY	0	-0.002	0.003	18.306	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	219	LYS	1	0.764	0.865	15.049	-0.426	-0.426	0.000	0.000	0.000	0.000
213	A	220	PRO	0	0.022	0.010	13.929	0.005	0.005	0.000	0.000	0.000	0.000
214	A	221	GLY	0	0.013	0.015	10.111	0.070	0.070	0.000	0.000	0.000	0.000
215	A	222	ALA	0	0.006	0.003	10.059	0.098	0.098	0.000	0.000	0.000	0.000
216	A	223	LEU	0	0.026	0.007	12.302	0.018	0.018	0.000	0.000	0.000	0.000
217	A	224	ARG	1	0.865	0.937	3.236	-0.509	0.281	0.057	-0.326	-0.521	-0.003
218	A	225	GLN	0	-0.049	-0.018	8.334	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	226	VAL	0	-0.036	-0.016	9.239	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	227	VAL	0	0.009	-0.004	10.541	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	228	THR	0	-0.060	-0.034	5.913	0.146	0.146	0.000	0.000	0.000	0.000
222	A	229	GLY	0	0.059	0.025	8.230	0.184	0.184	0.000	0.000	0.000	0.000
223	A	230	THR	0	-0.024	-0.029	10.688	-0.057	-0.057	0.000	0.000	0.000	0.000
224	A	231	GLU	-1	-0.865	-0.908	12.725	0.345	0.345	0.000	0.000	0.000	0.000
225	A	232	GLU	-1	-0.783	-0.869	12.465	0.480	0.480	0.000	0.000	0.000	0.000
226	A	233	GLY	0	0.024	0.010	14.870	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	234	THR	0	-0.050	-0.029	18.212	0.005	0.005	0.000	0.000	0.000	0.000
228	A	235	THR	0	-0.031	-0.017	18.998	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	236	ILE	0	-0.044	-0.027	21.114	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	237	CYS	0	-0.034	-0.021	23.853	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	238	GLU	-1	-0.850	-0.923	25.910	0.026	0.026	0.000	0.000	0.000	0.000
232	A	239	GLY	0	-0.029	-0.004	27.847	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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