FMO DATABASE

FMODB ID: 8247Y

Calculation Name: 1LRV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LRV

Chain ID: A

ChEMBL ID:

UniProt ID: Q44534

Base Structure: X-ray

Registration Date: 2023-06-19

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2619837.312389
FMO2-HF: Nuclear repulsion	2525339.879124
FMO2-HF: Total energy	-94497.433265
FMO2-MP2: Total energy	-94772.330054

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:9:THR)

Summations of interaction energy for fragment #1(A:9:THR)

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.
-7.007	-2.02	0.469	-2.478	-2.978	-0.002

Interaction energy analysis for fragmet #1(A:9:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.013

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	11	ILE	0	0.026	0.006	2.871	-0.780	2.360	0.302	-1.761	-1.682	-0.004
4	A	12	GLY	0	0.056	0.026	5.029	0.090	0.125	-0.001	-0.003	-0.030	0.000
5	A	13	ASP	-1	-0.788	-0.911	8.598	-0.445	-0.445	0.000	0.000	0.000	0.000
6	A	14	CYS	0	-0.033	-0.023	10.891	0.134	0.134	0.000	0.000	0.000	0.000
7	A	15	ARG	1	0.920	0.974	13.525	0.311	0.311	0.000	0.000	0.000	0.000
8	A	16	VAL	0	0.034	0.018	16.046	0.040	0.040	0.000	0.000	0.000	0.000
9	A	17	CYS	0	-0.011	0.016	13.471	0.052	0.052	0.000	0.000	0.000	0.000
10	A	18	SER	0	0.065	0.022	16.275	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	19	PHE	0	0.076	0.019	15.234	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	20	ARG	1	0.830	0.903	16.413	0.160	0.160	0.000	0.000	0.000	0.000
13	A	21	MET	0	-0.016	0.001	17.249	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	22	SER	0	0.001	0.005	19.625	0.005	0.005	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.016	0.000	16.545	0.010	0.010	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.051	0.016	13.296	0.009	0.009	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.019	-0.006	15.901	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	26	THR	0	-0.063	-0.043	18.257	0.005	0.005	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.032	0.028	15.262	0.016	0.016	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.897	0.958	14.836	-0.053	-0.053	0.000	0.000	0.000	0.000
21	A	29	CYS	0	-0.024	0.005	12.396	0.046	0.046	0.000	0.000	0.000	0.000
22	A	30	THR	0	-0.010	-0.011	8.758	-0.117	-0.117	0.000	0.000	0.000	0.000
23	A	31	PRO	0	0.028	0.004	7.241	0.233	0.233	0.000	0.000	0.000	0.000
24	A	32	GLY	0	0.026	0.024	3.099	-0.706	-0.450	0.054	-0.104	-0.207	0.000
25	A	33	ASP	-1	-0.915	-0.942	3.777	1.529	1.866	0.005	-0.105	-0.237	-0.001
26	A	34	ALA	0	0.032	0.009	6.579	0.288	0.288	0.000	0.000	0.000	0.000
27	A	35	CYS	0	-0.041	-0.032	7.804	-0.329	-0.329	0.000	0.000	0.000	0.000
28	A	36	VAL	0	0.081	0.051	9.409	0.214	0.214	0.000	0.000	0.000	0.000
29	A	37	ALA	0	-0.035	-0.018	11.087	0.016	0.016	0.000	0.000	0.000	0.000
30	A	38	VAL	0	0.000	-0.002	5.216	-0.198	-0.198	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.914	-0.946	8.588	0.362	0.362	0.000	0.000	0.000	0.000
32	A	40	SER	0	-0.005	-0.013	3.757	-0.677	-0.506	0.000	-0.054	-0.116	0.000
33	A	41	GLY	0	0.108	0.061	6.809	0.036	0.036	0.000	0.000	0.000	0.000
34	A	42	ARG	1	0.929	0.955	5.243	-1.477	-1.477	0.000	0.000	0.000	0.000
35	A	43	GLN	0	-0.015	0.004	3.047	-3.489	-2.441	0.109	-0.451	-0.706	0.003
36	A	44	ILE	0	0.022	0.021	7.735	-0.434	-0.434	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.759	-0.830	10.826	0.449	0.449	0.000	0.000	0.000	0.000
38	A	46	ARG	1	0.863	0.917	5.638	-1.640	-1.640	0.000	0.000	0.000	0.000
39	A	47	PHE	0	-0.015	-0.001	11.693	-0.139	-0.139	0.000	0.000	0.000	0.000
40	A	48	PHE	0	0.030	0.001	13.330	-0.093	-0.093	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.859	0.916	14.836	-0.540	-0.540	0.000	0.000	0.000	0.000
42	A	50	ASN	0	-0.031	-0.010	13.452	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.091	-0.054	16.043	-0.090	-0.090	0.000	0.000	0.000	0.000
44	A	52	PRO	0	0.059	0.029	19.194	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	53	HIS	0	0.001	-0.006	21.221	0.009	0.009	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.011	0.006	18.855	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	55	ALA	0	-0.017	0.001	19.599	0.001	0.001	0.000	0.000	0.000	0.000
48	A	56	VAL	0	0.032	0.010	20.569	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	GLN	0	-0.048	-0.029	21.962	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	58	TYR	0	-0.013	-0.015	17.366	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	59	LEU	0	0.002	0.005	20.349	0.017	0.017	0.000	0.000	0.000	0.000
52	A	60	ALA	0	0.008	0.002	22.742	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.826	-0.903	16.994	0.238	0.238	0.000	0.000	0.000	0.000
54	A	62	PRO	0	0.034	0.010	18.991	0.013	0.013	0.000	0.000	0.000	0.000
55	A	63	PHE	0	-0.012	-0.002	10.943	0.021	0.021	0.000	0.000	0.000	0.000
56	A	64	TRP	0	0.078	0.031	13.212	0.048	0.048	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.839	-0.919	10.911	0.788	0.788	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.772	0.878	11.574	-0.404	-0.404	0.000	0.000	0.000	0.000
59	A	67	ARG	1	0.817	0.885	14.825	-0.212	-0.212	0.000	0.000	0.000	0.000
60	A	68	ALA	0	0.052	0.031	16.471	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	69	ILE	0	-0.104	-0.057	12.620	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.015	0.011	16.235	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.031	0.021	18.945	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.817	0.910	14.117	-0.530	-0.530	0.000	0.000	0.000	0.000
65	A	73	TYR	0	-0.081	-0.076	15.956	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	74	SER	0	0.008	0.003	21.371	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	75	PRO	0	0.009	0.005	24.077	0.004	0.004	0.000	0.000	0.000	0.000
68	A	76	VAL	0	0.041	0.024	27.623	0.005	0.005	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.836	-0.930	29.045	0.124	0.124	0.000	0.000	0.000	0.000
70	A	78	ALA	0	-0.035	-0.009	27.724	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	79	LEU	0	0.008	0.004	24.944	0.004	0.004	0.000	0.000	0.000	0.000
72	A	80	THR	0	0.004	0.000	28.083	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	81	PRO	0	-0.035	-0.026	29.164	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.005	0.012	24.237	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	83	ILE	0	-0.015	0.006	27.347	0.005	0.005	0.000	0.000	0.000	0.000
76	A	84	ARG	1	0.864	0.925	29.906	-0.103	-0.103	0.000	0.000	0.000	0.000
77	A	85	ASP	-1	-0.761	-0.834	23.496	0.175	0.175	0.000	0.000	0.000	0.000
78	A	86	SER	0	-0.013	-0.014	24.513	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	87	ASP	-1	-0.836	-0.922	19.960	0.247	0.247	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.752	-0.877	22.110	0.213	0.213	0.000	0.000	0.000	0.000
81	A	89	VAL	0	-0.025	-0.005	17.157	0.009	0.009	0.000	0.000	0.000	0.000
82	A	90	VAL	0	-0.039	-0.028	19.655	0.014	0.014	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.751	0.846	21.409	-0.144	-0.144	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.750	0.840	20.748	-0.226	-0.226	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.033	-0.016	20.041	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.005	-0.010	22.080	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	95	ALA	0	0.016	0.021	25.520	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	96	TYR	0	-0.006	-0.005	21.995	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.797	0.888	22.941	-0.225	-0.225	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.010	0.013	27.266	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	99	PRO	0	0.037	0.021	30.104	0.000	0.000	0.000	0.000	0.000	0.000
92	A	100	ARG	1	0.939	0.949	33.701	-0.111	-0.111	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.909	-0.950	35.671	0.095	0.095	0.000	0.000	0.000	0.000
94	A	102	GLN	0	-0.009	-0.021	34.101	0.002	0.002	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.009	-0.001	31.246	0.002	0.002	0.000	0.000	0.000	0.000
96	A	104	SER	0	-0.001	-0.021	34.358	0.001	0.001	0.000	0.000	0.000	0.000
97	A	105	ALA	0	-0.062	-0.028	34.612	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.002	-0.001	29.605	0.001	0.001	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.054	-0.010	33.009	0.002	0.002	0.000	0.000	0.000	0.000
100	A	108	PHE	0	0.000	-0.020	35.482	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	109	ASP	-1	-0.782	-0.866	29.021	0.134	0.134	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.812	-0.881	28.945	0.115	0.115	0.000	0.000	0.000	0.000
103	A	111	ASP	-1	-0.747	-0.861	25.821	0.179	0.179	0.000	0.000	0.000	0.000
104	A	112	ARG	1	0.759	0.848	27.447	-0.150	-0.150	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.808	-0.884	24.198	0.173	0.173	0.000	0.000	0.000	0.000
106	A	114	VAL	0	-0.014	0.006	26.094	0.003	0.003	0.000	0.000	0.000	0.000
107	A	115	ARG	1	0.774	0.865	27.964	-0.117	-0.117	0.000	0.000	0.000	0.000
108	A	116	ILE	0	0.004	-0.001	28.830	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	117	THR	0	-0.039	-0.028	26.403	0.001	0.001	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.021	-0.015	29.061	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	119	ALA	0	0.025	0.008	32.249	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.947	-0.963	31.198	0.139	0.139	0.000	0.000	0.000	0.000
113	A	121	ARG	1	0.835	0.911	29.299	-0.160	-0.160	0.000	0.000	0.000	0.000
114	A	122	LEU	0	0.004	0.015	33.728	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	123	PRO	0	-0.013	-0.003	36.894	0.000	0.000	0.000	0.000	0.000	0.000
116	A	124	LEU	0	0.038	0.021	40.504	0.000	0.000	0.000	0.000	0.000	0.000
117	A	125	GLU	-1	-0.876	-0.952	42.463	0.076	0.076	0.000	0.000	0.000	0.000
118	A	126	GLN	0	0.040	0.025	39.956	0.002	0.002	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.006	0.014	37.679	0.001	0.001	0.000	0.000	0.000	0.000
120	A	128	GLU	-1	-0.729	-0.832	40.744	0.068	0.068	0.000	0.000	0.000	0.000
121	A	129	GLN	0	-0.048	-0.022	41.806	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.030	0.002	34.500	0.000	0.000	0.000	0.000	0.000	0.000
123	A	131	ALA	0	-0.055	-0.026	39.758	0.002	0.002	0.000	0.000	0.000	0.000
124	A	132	ALA	0	-0.007	-0.005	41.812	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.769	-0.854	35.541	0.101	0.101	0.000	0.000	0.000	0.000
126	A	134	ARG	1	0.917	0.951	33.346	-0.099	-0.099	0.000	0.000	0.000	0.000
127	A	135	ASP	-1	-0.846	-0.918	33.010	0.116	0.116	0.000	0.000	0.000	0.000
128	A	136	TYR	0	0.075	0.025	32.057	0.003	0.003	0.000	0.000	0.000	0.000
129	A	137	LEU	0	-0.014	0.011	29.863	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	138	VAL	0	0.022	0.012	32.999	0.002	0.002	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.744	0.826	34.991	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	140	ALA	0	-0.010	-0.008	35.777	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	141	TYR	0	-0.013	-0.009	30.242	0.000	0.000	0.000	0.000	0.000	0.000
134	A	142	VAL	0	-0.004	0.000	36.128	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	143	VAL	0	-0.012	-0.002	39.493	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	144	GLN	0	-0.007	-0.003	36.024	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	145	ARG	1	0.803	0.893	35.894	-0.107	-0.107	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.018	0.003	40.242	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	147	PRO	0	0.025	-0.003	43.696	0.000	0.000	0.000	0.000	0.000	0.000
140	A	148	PRO	0	0.073	0.034	46.784	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	149	GLY	0	0.015	0.009	48.645	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.830	0.888	47.972	-0.063	-0.063	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.006	0.013	44.378	0.000	0.000	0.000	0.000	0.000	0.000
144	A	152	PHE	0	0.039	0.019	47.877	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.768	0.872	45.956	-0.066	-0.066	0.000	0.000	0.000	0.000
146	A	154	PHE	0	0.038	0.017	42.933	0.000	0.000	0.000	0.000	0.000	0.000
147	A	155	MET	0	-0.024	-0.005	46.520	0.001	0.001	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.811	0.887	48.609	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	157	ASP	-1	-0.797	-0.872	42.636	0.075	0.075	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.769	-0.849	41.646	0.072	0.072	0.000	0.000	0.000	0.000
151	A	159	ASP	-1	-0.823	-0.923	38.645	0.090	0.090	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.894	0.931	38.841	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	161	GLN	0	-0.005	0.006	35.865	0.000	0.000	0.000	0.000	0.000	0.000
154	A	162	VAL	0	0.040	0.017	38.944	0.001	0.001	0.000	0.000	0.000	0.000
155	A	163	ARG	1	0.764	0.854	40.418	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	164	LYS	1	0.789	0.875	38.494	-0.091	-0.091	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.037	-0.018	37.033	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.011	-0.012	41.673	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	167	ALA	0	0.051	0.020	45.059	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	168	LYS	1	0.921	0.970	39.210	-0.092	-0.092	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.825	0.914	41.409	-0.083	-0.083	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.017	0.003	45.907	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	171	PRO	0	0.013	0.003	49.302	0.001	0.001	0.000	0.000	0.000	0.000
164	A	172	GLU	-1	-0.762	-0.869	52.138	0.056	0.056	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.891	-0.958	54.185	0.050	0.050	0.000	0.000	0.000	0.000
166	A	174	SER	0	-0.048	-0.030	54.160	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.015	0.003	50.244	0.000	0.000	0.000	0.000	0.000	0.000
168	A	176	GLY	0	0.078	0.043	53.898	0.000	0.000	0.000	0.000	0.000	0.000
169	A	177	LEU	0	-0.050	-0.016	54.991	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	178	MET	0	-0.055	-0.040	47.455	0.001	0.001	0.000	0.000	0.000	0.000
171	A	179	THR	0	-0.006	-0.003	52.061	0.002	0.002	0.000	0.000	0.000	0.000
172	A	180	GLN	0	-0.018	-0.017	54.175	0.000	0.000	0.000	0.000	0.000	0.000
173	A	181	ASP	-1	-0.782	-0.853	48.379	0.061	0.061	0.000	0.000	0.000	0.000
174	A	182	PRO	0	0.027	0.010	49.099	0.000	0.000	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.847	-0.898	44.004	0.069	0.069	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.052	0.014	46.615	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.895	-0.942	40.504	0.085	0.085	0.000	0.000	0.000	0.000
178	A	186	VAL	0	-0.031	-0.018	44.795	0.001	0.001	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.787	0.860	46.534	-0.052	-0.052	0.000	0.000	0.000	0.000
180	A	188	ARG	1	0.938	0.976	42.840	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.061	-0.023	44.264	0.001	0.001	0.000	0.000	0.000	0.000
182	A	190	VAL	0	0.017	0.004	46.746	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	191	ALA	0	0.033	0.012	50.226	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	192	SER	0	-0.077	-0.046	47.530	0.000	0.000	0.000	0.000	0.000	0.000
185	A	193	ARG	1	0.714	0.837	47.373	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	194	LEU	0	0.056	0.036	50.880	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.816	0.884	52.132	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	196	GLY	0	0.018	0.026	57.336	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	ASP	-1	-0.838	-0.941	60.426	0.037	0.037	0.000	0.000	0.000	0.000
190	A	198	ASP	-1	-0.920	-0.953	58.561	0.042	0.042	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.061	-0.019	54.895	0.001	0.001	0.000	0.000	0.000	0.000
192	A	200	LEU	0	-0.010	-0.005	58.461	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	GLU	-1	-0.847	-0.878	58.175	0.042	0.042	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.028	0.002	53.867	0.000	0.000	0.000	0.000	0.000	0.000
195	A	203	LEU	0	-0.012	-0.006	56.315	0.001	0.001	0.000	0.000	0.000	0.000
196	A	204	HIS	1	0.760	0.854	58.552	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	205	ASP	-1	-0.730	-0.815	53.465	0.049	0.049	0.000	0.000	0.000	0.000
198	A	206	PRO	0	0.020	0.009	54.327	0.000	0.000	0.000	0.000	0.000	0.000
199	A	207	ASP	-1	-0.878	-0.909	48.680	0.057	0.057	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.060	0.011	47.724	0.000	0.000	0.000	0.000	0.000	0.000
201	A	209	THR	0	-0.034	-0.029	46.532	0.001	0.001	0.000	0.000	0.000	0.000
202	A	210	VAL	0	-0.043	-0.025	49.346	0.002	0.002	0.000	0.000	0.000	0.000
203	A	211	ARG	1	0.795	0.896	50.729	-0.044	-0.044	0.000	0.000	0.000	0.000
204	A	212	LEU	0	0.010	0.000	49.176	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	213	ALA	0	-0.016	-0.017	49.069	0.000	0.000	0.000	0.000	0.000	0.000
206	A	214	ALA	0	0.001	-0.003	51.035	0.000	0.000	0.000	0.000	0.000	0.000
207	A	215	VAL	0	-0.024	-0.030	54.567	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	216	GLU	-1	-0.983	-0.979	50.008	0.056	0.056	0.000	0.000	0.000	0.000
209	A	217	HIS	0	-0.007	0.013	50.406	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	218	ALA	0	0.004	0.017	55.855	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.010	-0.010	59.202	0.000	0.000	0.000	0.000	0.000	0.000
212	A	220	LEU	0	0.003	-0.021	61.874	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.819	-0.878	64.126	0.032	0.032	0.000	0.000	0.000	0.000
214	A	222	ALA	0	0.071	0.046	62.988	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.011	0.000	59.267	0.000	0.000	0.000	0.000	0.000	0.000
216	A	224	ARG	1	0.750	0.839	63.198	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	225	GLU	-1	-0.861	-0.901	65.322	0.034	0.034	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.024	-0.016	60.956	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	227	ASP	-1	-0.940	-0.949	64.234	0.031	0.031	0.000	0.000	0.000	0.000
220	A	228	GLU	-1	-0.779	-0.879	58.115	0.042	0.042	0.000	0.000	0.000	0.000
221	A	229	PRO	0	0.006	0.004	59.069	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.842	-0.932	53.912	0.046	0.046	0.000	0.000	0.000	0.000
223	A	231	PRO	0	-0.036	-0.040	55.280	0.000	0.000	0.000	0.000	0.000	0.000
224	A	232	GLU	-1	-0.906	-0.944	49.583	0.054	0.054	0.000	0.000	0.000	0.000
225	A	233	VAL	0	-0.018	-0.007	53.618	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	ARG	1	0.845	0.917	55.386	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.040	-0.009	54.524	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.029	0.005	53.969	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	ILE	0	-0.013	-0.006	55.952	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	238	ALA	0	-0.071	-0.040	59.521	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	239	GLY	0	-0.009	0.005	57.676	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.882	0.967	58.729	-0.035	-0.035	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.103	-0.067	60.422	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:9:THR)