FMO DATABASE

FMODB ID: LNR39

Calculation Name: 5F64-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F64

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACZ7

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	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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2291044.988998
FMO2-HF: Nuclear repulsion	2210811.688548
FMO2-HF: Total energy	-80233.30045
FMO2-MP2: Total energy	-80465.034116

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-0.855	0.742	-0.027	-0.796	-0.773	0

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.024

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].
3	A	2	ASN	0	0.048	0.039	3.822	-0.221	1.376	-0.027	-0.796	-0.773
4	A	3	ALA	0	-0.012	-0.012	7.014	0.099	0.099	0.000	0.000	0.000
5	A	4	ILE	0	-0.018	-0.004	10.747	0.023	0.023	0.000	0.000	0.000
6	A	5	ILE	0	-0.011	0.000	14.334	0.022	0.022	0.000	0.000	0.000
7	A	6	ILE	0	-0.043	-0.030	16.868	-0.003	-0.003	0.000	0.000	0.000
8	A	7	ASP	-1	-0.773	-0.909	20.463	0.004	0.004	0.000	0.000	0.000
9	A	8	ASP	-1	-0.872	-0.935	23.047	-0.031	-0.031	0.000	0.000	0.000
10	A	9	HIS	0	0.021	0.016	25.664	0.007	0.007	0.000	0.000	0.000
11	A	10	PRO	0	0.011	-0.002	24.792	0.004	0.004	0.000	0.000	0.000
12	A	11	LEU	0	-0.007	-0.007	24.480	0.006	0.006	0.000	0.000	0.000
13	A	12	ALA	0	-0.012	0.000	23.242	0.012	0.012	0.000	0.000	0.000
14	A	13	ILE	0	0.034	0.032	19.730	0.011	0.011	0.000	0.000	0.000
15	A	14	ALA	0	-0.031	-0.006	19.371	0.010	0.010	0.000	0.000	0.000
16	A	15	ALA	0	0.001	-0.016	19.240	0.019	0.019	0.000	0.000	0.000
17	A	16	ILE	0	0.038	0.014	15.744	0.033	0.033	0.000	0.000	0.000
18	A	17	ARG	1	0.843	0.887	15.004	0.015	0.015	0.000	0.000	0.000
19	A	18	ASN	0	-0.048	-0.026	14.279	0.057	0.057	0.000	0.000	0.000
20	A	19	LEU	0	-0.017	-0.013	14.510	0.050	0.050	0.000	0.000	0.000
21	A	20	LEU	0	0.009	-0.003	10.808	0.083	0.083	0.000	0.000	0.000
22	A	21	ILE	0	0.028	0.023	10.195	0.127	0.127	0.000	0.000	0.000
23	A	22	LYS	1	0.904	0.952	10.539	-0.206	-0.206	0.000	0.000	0.000
24	A	23	ASN	0	-0.118	-0.069	10.097	0.061	0.061	0.000	0.000	0.000
25	A	24	ASP	-1	-0.909	-0.952	5.962	2.104	2.104	0.000	0.000	0.000
26	A	25	ILE	0	-0.075	-0.017	5.204	0.319	0.319	0.000	0.000	0.000
27	A	26	GLU	-1	-0.953	-0.969	6.114	-0.712	-0.712	0.000	0.000	0.000
28	A	27	ILE	0	-0.028	-0.032	7.800	-0.112	-0.112	0.000	0.000	0.000
29	A	28	LEU	0	0.019	0.015	8.227	0.017	0.017	0.000	0.000	0.000
30	A	29	ALA	0	-0.039	-0.031	11.961	0.046	0.046	0.000	0.000	0.000
31	A	30	GLU	-1	-0.784	-0.844	15.626	-0.029	-0.029	0.000	0.000	0.000
32	A	31	LEU	0	-0.045	-0.027	18.363	-0.006	-0.006	0.000	0.000	0.000
33	A	32	THR	0	0.015	-0.002	21.441	0.012	0.012	0.000	0.000	0.000
34	A	33	GLU	-1	-0.825	-0.883	24.753	-0.091	-0.091	0.000	0.000	0.000
35	A	34	GLY	0	0.057	0.024	24.669	-0.011	-0.011	0.000	0.000	0.000
36	A	35	GLY	0	-0.046	-0.032	25.924	-0.007	-0.007	0.000	0.000	0.000
37	A	36	SER	0	-0.072	-0.056	23.663	-0.011	-0.011	0.000	0.000	0.000
38	A	37	ALA	0	0.015	0.011	21.494	-0.018	-0.018	0.000	0.000	0.000
39	A	38	VAL	0	0.021	-0.008	20.468	-0.022	-0.022	0.000	0.000	0.000
40	A	39	GLN	0	0.008	0.008	20.609	-0.006	-0.006	0.000	0.000	0.000
41	A	40	ARG	1	0.986	0.989	17.655	0.168	0.168	0.000	0.000	0.000
42	A	41	VAL	0	0.048	0.038	15.853	-0.038	-0.038	0.000	0.000	0.000
43	A	42	GLU	-1	-0.806	-0.893	15.598	-0.264	-0.264	0.000	0.000	0.000
44	A	43	THR	0	-0.121	-0.070	16.967	-0.010	-0.010	0.000	0.000	0.000
45	A	44	LEU	0	-0.026	-0.032	12.890	-0.007	-0.007	0.000	0.000	0.000
46	A	45	LYS	1	0.850	0.952	11.598	0.349	0.349	0.000	0.000	0.000
47	A	46	PRO	0	0.019	0.027	9.509	-0.130	-0.130	0.000	0.000	0.000
48	A	47	ASP	-1	-0.792	-0.897	6.003	-2.369	-2.369	0.000	0.000	0.000
49	A	48	ILE	0	-0.030	-0.012	8.836	0.236	0.236	0.000	0.000	0.000
50	A	49	VAL	0	-0.012	-0.004	11.663	-0.006	-0.006	0.000	0.000	0.000
51	A	50	ILE	0	-0.005	-0.006	13.847	0.038	0.038	0.000	0.000	0.000
52	A	51	ILE	0	-0.002	0.001	17.224	-0.002	-0.002	0.000	0.000	0.000
53	A	52	ASP	-1	-0.758	-0.880	20.889	-0.002	-0.002	0.000	0.000	0.000
54	A	53	VAL	0	-0.062	-0.050	23.974	-0.010	-0.010	0.000	0.000	0.000
55	A	54	ASP	-1	-0.856	-0.903	26.870	-0.021	-0.021	0.000	0.000	0.000
56	A	55	ILE	0	-0.025	0.014	24.655	0.001	0.001	0.000	0.000	0.000
57	A	56	PRO	0	0.026	0.006	27.625	-0.002	-0.002	0.000	0.000	0.000
58	A	57	GLY	0	-0.017	-0.003	29.137	-0.008	-0.008	0.000	0.000	0.000
59	A	58	VAL	0	-0.064	-0.031	27.825	0.002	0.002	0.000	0.000	0.000
60	A	59	ASN	0	0.101	0.033	28.035	-0.002	-0.002	0.000	0.000	0.000
61	A	60	GLY	0	0.115	0.067	25.413	-0.009	-0.009	0.000	0.000	0.000
62	A	61	ILE	0	0.034	0.002	25.053	-0.010	-0.010	0.000	0.000	0.000
63	A	62	GLN	0	-0.066	-0.013	27.114	0.003	0.003	0.000	0.000	0.000
64	A	63	VAL	0	0.037	0.011	22.318	-0.008	-0.008	0.000	0.000	0.000
65	A	64	LEU	0	-0.020	0.012	21.584	-0.014	-0.014	0.000	0.000	0.000
66	A	65	GLU	-1	-0.816	-0.936	23.701	-0.084	-0.084	0.000	0.000	0.000
67	A	66	THR	0	-0.112	-0.045	25.067	-0.003	-0.003	0.000	0.000	0.000
68	A	67	LEU	0	0.022	0.007	19.187	-0.005	-0.005	0.000	0.000	0.000
69	A	68	ARG	1	0.788	0.910	17.123	0.190	0.190	0.000	0.000	0.000
70	A	69	LYS	1	0.992	1.004	23.122	0.110	0.110	0.000	0.000	0.000
71	A	70	ARG	1	0.675	0.823	23.577	0.172	0.172	0.000	0.000	0.000
72	A	71	GLN	0	-0.029	-0.024	21.735	-0.015	-0.015	0.000	0.000	0.000
73	A	72	TYR	0	0.000	-0.003	13.160	0.013	0.013	0.000	0.000	0.000
74	A	73	SER	0	-0.012	-0.012	15.230	0.020	0.020	0.000	0.000	0.000
75	A	74	GLY	0	0.049	0.035	13.013	-0.020	-0.020	0.000	0.000	0.000
76	A	75	ILE	0	-0.001	-0.002	10.173	0.101	0.101	0.000	0.000	0.000
77	A	76	ILE	0	-0.016	-0.013	13.934	-0.014	-0.014	0.000	0.000	0.000
78	A	77	ILE	0	-0.020	-0.014	14.726	0.029	0.029	0.000	0.000	0.000
79	A	78	ILE	0	-0.002	0.005	18.327	-0.002	-0.002	0.000	0.000	0.000
80	A	79	VAL	0	-0.002	-0.004	20.294	0.020	0.020	0.000	0.000	0.000
81	A	80	SER	0	0.017	-0.015	23.109	-0.008	-0.008	0.000	0.000	0.000
82	A	81	ALA	0	0.034	0.029	26.528	0.010	0.010	0.000	0.000	0.000
83	A	82	LYS	1	0.899	0.960	28.502	0.007	0.007	0.000	0.000	0.000
84	A	83	ASN	0	0.015	0.000	29.639	0.004	0.004	0.000	0.000	0.000
85	A	84	ASP	-1	-0.763	-0.854	30.037	-0.003	-0.003	0.000	0.000	0.000
86	A	85	HIS	0	0.002	-0.011	30.576	0.000	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.004	-0.014	30.763	0.000	0.000	0.000	0.000	0.000
88	A	87	TYR	0	-0.011	0.010	29.640	-0.006	-0.006	0.000	0.000	0.000
89	A	88	GLY	0	0.060	0.024	27.029	-0.006	-0.006	0.000	0.000	0.000
90	A	89	LYS	1	0.951	0.982	27.147	0.014	0.014	0.000	0.000	0.000
91	A	90	HIS	0	-0.007	0.004	28.848	-0.008	-0.008	0.000	0.000	0.000
92	A	91	CYS	0	-0.026	-0.004	24.579	-0.008	-0.008	0.000	0.000	0.000
93	A	92	ALA	0	-0.006	-0.001	24.401	-0.011	-0.011	0.000	0.000	0.000
94	A	93	ASP	-1	-0.923	-0.959	25.483	-0.042	-0.042	0.000	0.000	0.000
95	A	94	ALA	0	-0.054	-0.023	26.650	-0.005	-0.005	0.000	0.000	0.000
96	A	95	GLY	0	0.027	0.010	23.374	-0.012	-0.012	0.000	0.000	0.000
97	A	96	ALA	0	-0.033	-0.015	20.526	-0.020	-0.020	0.000	0.000	0.000
98	A	97	ASN	0	0.042	0.018	16.192	-0.014	-0.014	0.000	0.000	0.000
99	A	98	GLY	0	0.047	0.010	18.672	0.025	0.025	0.000	0.000	0.000
100	A	99	PHE	0	-0.049	-0.022	20.204	-0.015	-0.015	0.000	0.000	0.000
101	A	100	VAL	0	0.030	0.002	20.145	0.013	0.013	0.000	0.000	0.000
102	A	101	SER	0	-0.019	-0.005	23.105	-0.006	-0.006	0.000	0.000	0.000
103	A	102	LYS	1	0.828	0.874	22.762	0.004	0.004	0.000	0.000	0.000
104	A	103	LYS	1	0.907	0.972	24.923	-0.025	-0.025	0.000	0.000	0.000
105	A	104	GLU	-1	-0.922	-0.964	26.278	0.069	0.069	0.000	0.000	0.000
106	A	105	GLY	0	-0.002	0.019	24.198	0.012	0.012	0.000	0.000	0.000
107	A	106	MET	0	0.006	-0.017	18.612	-0.007	-0.007	0.000	0.000	0.000
108	A	107	ASN	0	0.001	-0.004	18.776	-0.004	-0.004	0.000	0.000	0.000
109	A	108	ASN	0	0.074	0.036	18.974	0.029	0.029	0.000	0.000	0.000
110	A	109	ILE	0	-0.013	-0.006	15.567	-0.013	-0.013	0.000	0.000	0.000
111	A	110	ILE	0	0.039	0.012	11.592	-0.033	-0.033	0.000	0.000	0.000
112	A	111	ALA	0	0.023	0.029	14.039	0.038	0.038	0.000	0.000	0.000
113	A	112	ALA	0	-0.008	-0.005	16.058	-0.007	-0.007	0.000	0.000	0.000
114	A	113	ILE	0	0.011	0.008	10.537	-0.039	-0.039	0.000	0.000	0.000
115	A	114	GLU	-1	-0.932	-0.972	10.901	0.772	0.772	0.000	0.000	0.000
116	A	115	ALA	0	-0.035	-0.012	12.473	-0.025	-0.025	0.000	0.000	0.000
117	A	116	ALA	0	0.023	0.009	12.902	-0.028	-0.028	0.000	0.000	0.000
118	A	117	LYS	1	0.892	0.944	6.161	-1.608	-1.608	0.000	0.000	0.000
119	A	118	ASN	0	-0.084	-0.029	10.590	-0.017	-0.017	0.000	0.000	0.000
120	A	119	GLY	0	-0.008	0.002	13.179	-0.020	-0.020	0.000	0.000	0.000
121	A	120	TYR	0	-0.057	-0.027	15.374	-0.010	-0.010	0.000	0.000	0.000
122	A	121	CYS	0	-0.033	-0.013	16.734	-0.006	-0.006	0.000	0.000	0.000
123	A	122	TYR	0	-0.024	-0.009	18.854	0.019	0.019	0.000	0.000	0.000
124	A	123	PHE	0	0.016	0.001	20.777	-0.008	-0.008	0.000	0.000	0.000
125	A	124	PRO	0	-0.013	0.000	24.209	0.008	0.008	0.000	0.000	0.000
126	A	125	PHE	0	0.055	0.036	27.320	-0.007	-0.007	0.000	0.000	0.000
127	A	126	SER	0	-0.016	-0.019	29.732	0.003	0.003	0.000	0.000	0.000
128	A	127	LEU	0	0.064	0.032	33.319	-0.003	-0.003	0.000	0.000	0.000
129	A	128	ASN	0	0.040	0.010	35.797	-0.001	-0.001	0.000	0.000	0.000
130	A	129	ARG	1	0.832	0.913	32.476	-0.004	-0.004	0.000	0.000	0.000
131	A	130	PHE	0	-0.047	-0.033	33.173	-0.003	-0.003	0.000	0.000	0.000
132	A	131	VAL	0	0.031	0.024	38.821	0.000	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.009	0.008	41.156	0.001	0.001	0.000	0.000	0.000
134	A	133	SER	0	-0.019	-0.032	44.082	-0.002	-0.002	0.000	0.000	0.000
135	A	134	LEU	0	0.001	0.013	42.096	-0.001	-0.001	0.000	0.000	0.000
136	A	135	THR	0	0.036	0.034	40.852	-0.002	-0.002	0.000	0.000	0.000
137	A	136	SER	0	0.055	0.023	41.547	-0.001	-0.001	0.000	0.000	0.000
138	A	137	ASP	-1	-0.818	-0.917	42.953	0.001	0.001	0.000	0.000	0.000
139	A	138	GLN	0	-0.044	-0.023	36.155	0.000	0.000	0.000	0.000	0.000
140	A	139	GLN	0	0.003	-0.002	38.190	-0.001	-0.001	0.000	0.000	0.000
141	A	140	LYS	1	0.932	0.980	39.805	0.000	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.008	0.001	37.223	-0.003	-0.003	0.000	0.000	0.000
143	A	142	ASP	-1	-0.844	-0.920	35.246	-0.009	-0.009	0.000	0.000	0.000
144	A	143	SER	0	-0.050	-0.017	36.499	-0.004	-0.004	0.000	0.000	0.000
145	A	144	LEU	0	-0.057	-0.019	37.538	-0.002	-0.002	0.000	0.000	0.000
146	A	145	SER	0	0.027	0.005	36.971	-0.003	-0.003	0.000	0.000	0.000
147	A	146	LYS	1	0.925	0.931	30.970	0.067	0.067	0.000	0.000	0.000
148	A	147	GLN	0	0.016	0.004	34.981	0.001	0.001	0.000	0.000	0.000
149	A	148	GLU	-1	-0.814	-0.898	37.766	-0.022	-0.022	0.000	0.000	0.000
150	A	149	ILE	0	0.070	0.043	33.658	0.003	0.003	0.000	0.000	0.000
151	A	150	SER	0	-0.006	0.001	34.762	0.003	0.003	0.000	0.000	0.000
152	A	151	VAL	0	0.015	0.012	36.477	0.002	0.002	0.000	0.000	0.000
153	A	152	MET	0	-0.020	-0.007	38.152	0.002	0.002	0.000	0.000	0.000
154	A	153	ARG	1	0.706	0.801	31.566	0.016	0.016	0.000	0.000	0.000
155	A	154	TYR	0	0.011	0.003	35.436	0.003	0.003	0.000	0.000	0.000
156	A	155	ILE	0	-0.024	-0.009	39.745	0.002	0.002	0.000	0.000	0.000
157	A	156	LEU	0	-0.065	-0.041	39.304	0.002	0.002	0.000	0.000	0.000
158	A	157	ASP	-1	-0.912	-0.960	37.322	0.001	0.001	0.000	0.000	0.000
159	A	158	GLY	0	-0.070	-0.017	40.325	0.001	0.001	0.000	0.000	0.000
160	A	159	LYS	1	0.878	0.954	38.124	0.009	0.009	0.000	0.000	0.000
161	A	160	ASP	-1	-0.834	-0.909	43.677	-0.010	-0.010	0.000	0.000	0.000
162	A	161	ASN	0	-0.058	-0.078	45.659	0.000	0.000	0.000	0.000	0.000
163	A	162	ASN	0	0.029	0.025	46.436	-0.003	-0.003	0.000	0.000	0.000
164	A	163	ASP	-1	-0.755	-0.867	42.841	-0.013	-0.013	0.000	0.000	0.000
165	A	164	ILE	0	-0.050	-0.027	41.117	-0.002	-0.002	0.000	0.000	0.000
166	A	165	ALA	0	-0.072	-0.029	41.586	-0.003	-0.003	0.000	0.000	0.000
167	A	166	GLU	-1	-0.885	-0.940	41.276	-0.023	-0.023	0.000	0.000	0.000
168	A	167	LYS	1	0.928	0.973	34.823	0.022	0.022	0.000	0.000	0.000
169	A	168	MET	0	-0.111	-0.060	37.640	-0.002	-0.002	0.000	0.000	0.000
170	A	169	PHE	0	-0.024	-0.001	35.415	-0.003	-0.003	0.000	0.000	0.000
171	A	170	ILE	0	-0.057	-0.023	40.340	-0.001	-0.001	0.000	0.000	0.000
172	A	171	SER	0	0.051	0.015	43.457	0.003	0.003	0.000	0.000	0.000
173	A	172	ASN	0	0.065	-0.010	46.885	0.001	0.001	0.000	0.000	0.000
174	A	173	LYS	1	0.974	0.983	48.898	0.019	0.019	0.000	0.000	0.000
175	A	174	THR	0	0.038	0.046	44.819	0.001	0.001	0.000	0.000	0.000
176	A	175	VAL	0	0.054	0.042	43.758	0.000	0.000	0.000	0.000	0.000
177	A	176	SER	0	-0.004	-0.014	45.837	0.001	0.001	0.000	0.000	0.000
178	A	177	THR	0	-0.062	-0.034	46.765	0.001	0.001	0.000	0.000	0.000
179	A	178	TYR	0	-0.020	-0.016	41.232	0.000	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.966	0.973	44.993	0.012	0.012	0.000	0.000	0.000
181	A	180	SER	0	0.018	0.009	46.593	0.002	0.002	0.000	0.000	0.000
182	A	181	ARG	1	0.956	0.992	42.883	0.028	0.028	0.000	0.000	0.000
183	A	182	LEU	0	-0.029	0.001	41.874	0.001	0.001	0.000	0.000	0.000
184	A	183	MET	0	-0.037	-0.018	44.655	0.001	0.001	0.000	0.000	0.000
185	A	184	GLU	-1	-0.929	-0.943	47.632	-0.013	-0.013	0.000	0.000	0.000
186	A	185	LYS	1	0.829	0.913	41.108	0.024	0.024	0.000	0.000	0.000
187	A	186	LEU	0	-0.072	-0.043	41.844	0.001	0.001	0.000	0.000	0.000
188	A	187	GLU	-1	-0.948	-0.960	45.785	-0.003	-0.003	0.000	0.000	0.000
189	A	188	CYS	0	-0.096	-0.043	47.876	0.002	0.002	0.000	0.000	0.000
190	A	189	LYS	1	0.944	0.973	50.281	0.003	0.003	0.000	0.000	0.000
191	A	190	SER	0	-0.004	0.001	52.763	0.000	0.000	0.000	0.000	0.000
192	A	191	LEU	0	0.076	0.013	49.126	0.000	0.000	0.000	0.000	0.000
193	A	192	MET	0	0.027	0.013	50.039	0.001	0.001	0.000	0.000	0.000
194	A	193	ASP	-1	-0.811	-0.898	50.809	0.000	0.000	0.000	0.000	0.000
195	A	194	LEU	0	0.019	-0.002	44.347	0.001	0.001	0.000	0.000	0.000
196	A	195	TYR	0	0.010	0.004	46.222	0.001	0.001	0.000	0.000	0.000
197	A	196	THR	0	0.006	-0.004	46.698	0.002	0.002	0.000	0.000	0.000
198	A	197	PHE	0	-0.001	0.005	41.867	0.002	0.002	0.000	0.000	0.000
199	A	198	ALA	0	0.006	-0.015	42.301	0.001	0.001	0.000	0.000	0.000
200	A	199	GLN	0	-0.016	0.001	42.242	0.002	0.002	0.000	0.000	0.000
201	A	200	ARG	1	0.845	0.931	43.550	-0.003	-0.003	0.000	0.000	0.000
202	A	201	ASN	0	-0.069	-0.054	40.033	0.002	0.002	0.000	0.000	0.000
203	A	202	LYS	1	0.904	0.971	38.031	-0.022	-0.022	0.000	0.000	0.000
204	A	203	ILE	0	-0.008	0.006	36.724	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)